Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199470/Gau-1665307.inp" -scrdir="/scratch/webmo-1704971/199470/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1665308. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jan-2025 ****************************************** ---------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY ---------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C5H11Cl ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 2 B10 1 A9 8 D8 0 H 2 B11 1 A10 8 D9 0 C 3 B12 4 A11 5 D10 0 H 13 B13 3 A12 4 D11 0 H 13 B14 3 A13 4 D12 0 H 13 B15 3 A14 4 D13 0 Cl 3 B16 4 A15 5 D14 0 Variables: B1 1.53092 B2 1.53923 B3 1.52959 B4 1.09765 B5 1.09404 B6 1.0938 B7 1.09551 B8 1.09525 B9 1.09421 B10 1.09649 B11 1.10035 B12 1.52875 B13 1.09249 B14 1.09794 B15 1.09387 B16 1.86745 A1 116.91098 A2 110.56245 A3 109.38381 A4 111.17833 A5 111.10271 A6 109.92588 A7 112.06851 A8 111.17236 A9 109.56197 A10 109.29511 A11 111.23683 A12 111.84563 A13 109.28735 A14 110.75562 A15 106.41916 D1 0. D2 -64.14225 D3 55.44258 D4 176.35137 D5 177.57176 D6 -63.08342 D7 58.09939 D8 54.34674 D9 -61.76779 D10 62.66301 D11 174.22154 D12 -65.7754 D13 53.4082 D14 178.8296 The following ModRedundant input section has been read: D 1 2 3 4 S 72 5.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 estimate D2E/DX2 ! ! R2 R(1,8) 1.0955 estimate D2E/DX2 ! ! R3 R(1,9) 1.0952 estimate D2E/DX2 ! ! R4 R(1,10) 1.0942 estimate D2E/DX2 ! ! R5 R(2,3) 1.5392 estimate D2E/DX2 ! ! R6 R(2,11) 1.0965 estimate D2E/DX2 ! ! R7 R(2,12) 1.1004 estimate D2E/DX2 ! ! R8 R(3,4) 1.5296 estimate D2E/DX2 ! ! R9 R(3,13) 1.5288 estimate D2E/DX2 ! ! R10 R(3,17) 1.8674 estimate D2E/DX2 ! ! R11 R(4,5) 1.0976 estimate D2E/DX2 ! ! R12 R(4,6) 1.094 estimate D2E/DX2 ! ! R13 R(4,7) 1.0938 estimate D2E/DX2 ! ! R14 R(13,14) 1.0925 estimate D2E/DX2 ! ! R15 R(13,15) 1.0979 estimate D2E/DX2 ! ! R16 R(13,16) 1.0939 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.9259 estimate D2E/DX2 ! ! A2 A(2,1,9) 112.0685 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.1724 estimate D2E/DX2 ! ! A4 A(8,1,9) 107.3931 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.953 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.1646 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.911 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.562 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.2951 estimate D2E/DX2 ! ! A10 A(3,2,11) 107.9898 estimate D2E/DX2 ! ! A11 A(3,2,12) 106.238 estimate D2E/DX2 ! ! A12 A(11,2,12) 106.3094 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.5625 estimate D2E/DX2 ! ! A14 A(2,3,13) 113.3042 estimate D2E/DX2 ! ! A15 A(2,3,17) 107.9897 estimate D2E/DX2 ! ! A16 A(4,3,13) 111.2368 estimate D2E/DX2 ! ! A17 A(4,3,17) 106.4192 estimate D2E/DX2 ! ! A18 A(13,3,17) 106.9709 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.3838 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.1783 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.1027 estimate D2E/DX2 ! ! A22 A(5,4,6) 108.3226 estimate D2E/DX2 ! ! A23 A(5,4,7) 108.2974 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.4686 estimate D2E/DX2 ! ! A25 A(3,13,14) 111.8456 estimate D2E/DX2 ! ! A26 A(3,13,15) 109.2874 estimate D2E/DX2 ! ! A27 A(3,13,16) 110.7556 estimate D2E/DX2 ! ! A28 A(14,13,15) 108.3716 estimate D2E/DX2 ! ! A29 A(14,13,16) 108.224 estimate D2E/DX2 ! ! A30 A(15,13,16) 108.2593 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 177.5718 estimate D2E/DX2 ! ! D2 D(8,1,2,11) 54.3467 estimate D2E/DX2 ! ! D3 D(8,1,2,12) -61.7678 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -63.0834 estimate D2E/DX2 ! ! D5 D(9,1,2,11) 173.6916 estimate D2E/DX2 ! ! D6 D(9,1,2,12) 57.577 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 58.0994 estimate D2E/DX2 ! ! D8 D(10,1,2,11) -65.1256 estimate D2E/DX2 ! ! D9 D(10,1,2,12) 178.7598 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.0 Scan ! ! D11 D(1,2,3,13) -125.6495 estimate D2E/DX2 ! ! D12 D(1,2,3,17) 116.0545 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 124.0287 estimate D2E/DX2 ! ! D14 D(11,2,3,13) -1.6208 estimate D2E/DX2 ! ! D15 D(11,2,3,17) -119.9168 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -122.2617 estimate D2E/DX2 ! ! D17 D(12,2,3,13) 112.0888 estimate D2E/DX2 ! ! D18 D(12,2,3,17) -6.2072 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -64.1423 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 55.4426 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 176.3514 estimate D2E/DX2 ! ! D22 D(13,3,4,5) 62.663 estimate D2E/DX2 ! ! D23 D(13,3,4,6) -177.7522 estimate D2E/DX2 ! ! D24 D(13,3,4,7) -56.8434 estimate D2E/DX2 ! ! D25 D(17,3,4,5) 178.8296 estimate D2E/DX2 ! ! D26 D(17,3,4,6) -61.5856 estimate D2E/DX2 ! ! D27 D(17,3,4,7) 59.3232 estimate D2E/DX2 ! ! D28 D(2,3,13,14) -60.4904 estimate D2E/DX2 ! ! D29 D(2,3,13,15) 59.5127 estimate D2E/DX2 ! ! D30 D(2,3,13,16) 178.6963 estimate D2E/DX2 ! ! D31 D(4,3,13,14) 174.2215 estimate D2E/DX2 ! ! D32 D(4,3,13,15) -65.7754 estimate D2E/DX2 ! ! D33 D(4,3,13,16) 53.4082 estimate D2E/DX2 ! ! D34 D(17,3,13,14) 58.3943 estimate D2E/DX2 ! ! D35 D(17,3,13,15) 178.3974 estimate D2E/DX2 ! ! D36 D(17,3,13,16) -62.419 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 73 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.530920 3 6 0 1.372544 0.000000 2.227582 4 6 0 2.499800 0.000000 1.193680 5 1 0 2.463034 -0.931762 0.614629 6 1 0 2.399946 0.840154 0.500066 7 1 0 3.478377 0.064939 1.677995 8 1 0 -1.028999 -0.043636 -0.373354 9 1 0 0.459485 0.905046 -0.411501 10 1 0 0.539202 -0.866243 -0.395202 11 1 0 -0.566120 -0.864298 1.898053 12 1 0 -0.529605 0.893360 1.894513 13 6 0 1.541476 -1.140912 3.231007 14 1 0 0.800646 -1.090536 4.032361 15 1 0 1.424540 -2.101073 2.711494 16 1 0 2.537073 -1.115036 3.683410 17 17 0 1.533750 1.595653 3.184276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530920 0.000000 3 C 2.616486 1.539225 0.000000 4 C 2.770175 2.522445 1.529595 0.000000 5 H 2.704161 2.788244 2.158464 1.097649 0.000000 6 H 2.591460 2.743767 2.178468 1.094042 1.776736 7 H 3.862511 3.482091 2.177337 1.093797 1.776255 8 H 1.095507 2.164948 3.540364 3.861337 3.736198 9 H 1.095248 2.191628 2.935565 2.749290 2.905342 10 H 1.094212 2.179693 2.885105 2.668121 2.173748 11 H 2.161043 1.096490 2.148026 3.262364 3.290517 12 H 2.160499 1.100352 2.127721 3.235206 3.731630 13 C 3.757291 2.562835 1.528751 2.524038 2.781806 14 H 4.253262 2.843855 2.184849 3.483462 3.803897 15 H 3.714299 2.799567 2.156706 2.806145 2.615836 16 H 4.609507 3.509025 2.172296 2.728269 3.075140 17 Cl 3.877900 2.762623 1.867448 2.727973 3.722161 6 7 8 9 10 6 H 0.000000 7 H 1.775243 0.000000 8 H 3.647138 4.953409 0.000000 9 H 2.144890 3.766362 1.765513 0.000000 10 H 2.678743 3.715373 1.770992 1.773157 0.000000 11 H 3.695547 4.155702 2.459071 3.084880 2.545733 12 H 3.244932 4.098425 2.504112 2.509211 3.079180 13 C 3.481326 2.759983 4.561005 4.315612 3.772186 14 H 4.331562 3.748120 4.884047 4.883303 4.440943 15 H 3.806920 3.158793 4.446255 4.440853 3.458350 16 H 3.738348 2.509996 5.506550 5.016512 4.548457 17 Cl 2.919941 2.897162 4.680991 3.815835 4.456761 11 12 13 14 15 11 H 0.000000 12 H 1.758041 0.000000 13 C 2.509032 3.195912 0.000000 14 H 2.544504 3.205589 1.092491 0.000000 15 H 2.480730 3.667801 1.097942 1.776265 0.000000 16 H 3.588896 4.079009 1.093870 1.771312 1.776125 17 Cl 3.480687 2.532615 2.736976 2.910722 3.728436 16 17 16 H 0.000000 17 Cl 2.933194 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5060921 2.0055658 1.7871873 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.9999767401 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.11D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.360382823 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.51604 -10.25722 -10.19132 -10.18798 -10.18503 Alpha occ. eigenvalues -- -10.18325 -9.43261 -7.19604 -7.18699 -7.18697 Alpha occ. eigenvalues -- -0.86117 -0.77198 -0.73611 -0.70001 -0.64096 Alpha occ. eigenvalues -- -0.54070 -0.47588 -0.46843 -0.44276 -0.42086 Alpha occ. eigenvalues -- -0.40921 -0.38351 -0.38222 -0.37271 -0.34539 Alpha occ. eigenvalues -- -0.33898 -0.32705 -0.28419 -0.28283 Alpha virt. eigenvalues -- 0.01724 0.07818 0.11786 0.12909 0.13332 Alpha virt. eigenvalues -- 0.14673 0.15354 0.16844 0.17499 0.18116 Alpha virt. eigenvalues -- 0.18783 0.20616 0.21939 0.24266 0.26571 Alpha virt. eigenvalues -- 0.29177 0.39838 0.44337 0.46510 0.48351 Alpha virt. eigenvalues -- 0.51197 0.52541 0.54457 0.55986 0.56906 Alpha virt. eigenvalues -- 0.57089 0.58891 0.65477 0.68190 0.69845 Alpha virt. eigenvalues -- 0.71776 0.76987 0.77609 0.84562 0.84905 Alpha virt. eigenvalues -- 0.86292 0.87354 0.88675 0.89390 0.90461 Alpha virt. eigenvalues -- 0.91732 0.92653 0.93574 0.94525 0.95809 Alpha virt. eigenvalues -- 0.97167 0.97961 0.99424 1.04696 1.06499 Alpha virt. eigenvalues -- 1.11000 1.13371 1.31251 1.38720 1.41158 Alpha virt. eigenvalues -- 1.44170 1.56354 1.61381 1.77789 1.80308 Alpha virt. eigenvalues -- 1.83342 1.86980 1.88736 1.94294 1.98040 Alpha virt. eigenvalues -- 1.98603 2.03892 2.07597 2.11893 2.22512 Alpha virt. eigenvalues -- 2.24480 2.27674 2.29331 2.31974 2.35331 Alpha virt. eigenvalues -- 2.43906 2.46352 2.47860 2.59350 2.70687 Alpha virt. eigenvalues -- 2.74251 4.10201 4.21603 4.29293 4.30610 Alpha virt. eigenvalues -- 4.39379 4.65175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062769 0.371303 -0.038811 -0.012995 -0.001946 0.001085 2 C 0.371303 5.095299 0.338905 -0.063854 -0.004302 -0.006989 3 C -0.038811 0.338905 4.982073 0.376717 -0.027422 -0.028411 4 C -0.012995 -0.063854 0.376717 5.152501 0.359045 0.373941 5 H -0.001946 -0.004302 -0.027422 0.359045 0.575286 -0.029809 6 H 0.001085 -0.006989 -0.028411 0.373941 -0.029809 0.545083 7 H 0.000582 0.006008 -0.031324 0.370702 -0.028642 -0.027353 8 H 0.371990 -0.027044 0.004406 0.000702 0.000050 0.000061 9 H 0.380922 -0.033217 -0.004200 -0.001427 -0.000254 0.002945 10 H 0.378764 -0.036042 -0.005976 -0.000009 0.003253 -0.000612 11 H -0.038242 0.372230 -0.045544 0.003823 0.000064 0.000005 12 H -0.033029 0.375522 -0.037170 0.003761 -0.000018 0.000225 13 C 0.002438 -0.047278 0.368653 -0.060315 -0.003309 0.005280 14 H 0.000017 -0.003871 -0.029381 0.005253 -0.000049 -0.000177 15 H 0.000151 -0.004348 -0.028030 -0.002849 0.002322 -0.000071 16 H -0.000152 0.005088 -0.032005 -0.004687 -0.000018 -0.000008 17 Cl 0.003168 -0.073680 0.261245 -0.071153 0.005579 -0.000857 7 8 9 10 11 12 1 C 0.000582 0.371990 0.380922 0.378764 -0.038242 -0.033029 2 C 0.006008 -0.027044 -0.033217 -0.036042 0.372230 0.375522 3 C -0.031324 0.004406 -0.004200 -0.005976 -0.045544 -0.037170 4 C 0.370702 0.000702 -0.001427 -0.000009 0.003823 0.003761 5 H -0.028642 0.000050 -0.000254 0.003253 0.000064 -0.000018 6 H -0.027353 0.000061 0.002945 -0.000612 0.000005 0.000225 7 H 0.551847 -0.000017 -0.000021 0.000006 -0.000169 -0.000171 8 H -0.000017 0.565642 -0.029717 -0.029901 -0.003338 -0.002809 9 H -0.000021 -0.029717 0.559762 -0.033038 0.004873 -0.004491 10 H 0.000006 -0.029901 -0.033038 0.575755 -0.003602 0.004803 11 H -0.000169 -0.003338 0.004873 -0.003602 0.589818 -0.029285 12 H -0.000171 -0.002809 -0.004491 0.004803 -0.029285 0.550785 13 C -0.004480 -0.000117 0.000034 0.000266 -0.006758 0.002881 14 H -0.000047 -0.000001 -0.000000 0.000006 0.002657 0.000498 15 H -0.000062 -0.000015 -0.000010 0.000153 0.001443 0.000039 16 H 0.004117 0.000002 0.000007 -0.000027 0.000316 -0.000242 17 Cl -0.001599 -0.000197 0.000991 -0.000054 0.005113 -0.005294 13 14 15 16 17 1 C 0.002438 0.000017 0.000151 -0.000152 0.003168 2 C -0.047278 -0.003871 -0.004348 0.005088 -0.073680 3 C 0.368653 -0.029381 -0.028030 -0.032005 0.261245 4 C -0.060315 0.005253 -0.002849 -0.004687 -0.071153 5 H -0.003309 -0.000049 0.002322 -0.000018 0.005579 6 H 0.005280 -0.000177 -0.000071 -0.000008 -0.000857 7 H -0.004480 -0.000047 -0.000062 0.004117 -0.001599 8 H -0.000117 -0.000001 -0.000015 0.000002 -0.000197 9 H 0.000034 -0.000000 -0.000010 0.000007 0.000991 10 H 0.000266 0.000006 0.000153 -0.000027 -0.000054 11 H -0.006758 0.002657 0.001443 0.000316 0.005113 12 H 0.002881 0.000498 0.000039 -0.000242 -0.005294 13 C 5.146836 0.371939 0.357417 0.373183 -0.070173 14 H 0.371939 0.542742 -0.028226 -0.027895 -0.000839 15 H 0.357417 -0.028226 0.575902 -0.029058 0.005413 16 H 0.373183 -0.027895 -0.029058 0.548808 -0.000855 17 Cl -0.070173 -0.000839 0.005413 -0.000855 17.073140 Mulliken charges: 1 1 C -0.448016 2 C -0.263728 3 C -0.023727 4 C -0.429157 5 H 0.150171 6 H 0.165662 7 H 0.160623 8 H 0.150303 9 H 0.156840 10 H 0.146253 11 H 0.146597 12 H 0.173993 13 C -0.436497 14 H 0.167376 15 H 0.149829 16 H 0.163426 17 Cl -0.129948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 2 C 0.056862 3 C -0.023727 4 C 0.047299 13 C 0.044134 17 Cl -0.129948 Electronic spatial extent (au): = 2025.5031 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3390 Y= -2.0307 Z= -1.3597 Tot= 2.4672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3044 YY= -48.3156 ZZ= -52.5983 XY= -3.2435 XZ= -2.5627 YZ= -6.5162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7683 YY= 0.7572 ZZ= -3.5255 XY= -3.2435 XZ= -2.5627 YZ= -6.5162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -166.9172 YYY= -37.2333 ZZZ= -303.8112 XYY= -59.4478 XXY= -16.7351 XXZ= -96.5653 XZZ= -66.4453 YZZ= -31.0941 YYZ= -100.4995 XYZ= -9.9716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.5222 YYYY= -334.1484 ZZZZ= -1704.1605 XXXY= -61.7739 XXXZ= -402.8016 YYYX= -56.1075 YYYZ= -109.9907 ZZZX= -443.9847 ZZZY= -167.0792 XXYY= -181.2403 XXZZ= -401.2416 YYZZ= -343.5587 XXYZ= -52.9227 YYXZ= -147.0061 ZZXY= -46.6166 N-N= 3.149999767401D+02 E-N=-2.178940722604D+03 KE= 6.539835805696D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002584514 -0.000401119 -0.000650887 2 6 -0.013221956 0.006980501 0.006777931 3 6 0.010631391 -0.000563656 -0.006811247 4 6 0.007232785 0.000342593 0.003966091 5 1 0.001444327 0.000986885 0.000944066 6 1 0.002189002 -0.001433234 0.001560292 7 1 0.000179091 -0.000171383 0.000191093 8 1 -0.000086137 -0.000337335 0.000589181 9 1 -0.001037939 -0.000775215 -0.000191541 10 1 -0.001737915 0.000175210 -0.002567927 11 1 -0.001456070 -0.000526033 -0.001160743 12 1 -0.003089649 -0.005845284 -0.003931706 13 6 0.001052127 0.000738987 -0.000479521 14 1 -0.001725303 0.000396971 -0.000057708 15 1 -0.000061748 0.000331825 -0.000161052 16 1 0.000052659 -0.000142845 0.000430790 17 17 0.002219851 0.000243131 0.001552889 ------------------------------------------------------------------- Cartesian Forces: Max 0.013221956 RMS 0.003445632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021213748 RMS 0.004381587 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00357 0.00374 0.00386 0.01546 0.03744 Eigenvalues --- 0.04699 0.05390 0.05477 0.05505 0.05619 Eigenvalues --- 0.05712 0.05726 0.06277 0.07083 0.09011 Eigenvalues --- 0.11834 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17200 0.18482 0.21450 0.21992 0.28588 Eigenvalues --- 0.29339 0.29461 0.29539 0.33643 0.33911 Eigenvalues --- 0.33944 0.34073 0.34184 0.34213 0.34330 Eigenvalues --- 0.34350 0.34369 0.34377 0.345261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.12983131D-03 EMin= 3.56936923D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12109446 RMS(Int)= 0.00347413 Iteration 2 RMS(Cart)= 0.00473097 RMS(Int)= 0.00057932 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00057930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057930 Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00001059 Iteration 4 RMS(Cart)= 0.00000355 RMS(Int)= 0.00001175 Iteration 5 RMS(Cart)= 0.00000238 RMS(Int)= 0.00001261 Iteration 6 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001321 Iteration 7 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001362 Iteration 8 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89302 0.00282 0.00000 0.00933 0.00933 2.90235 R2 2.07021 -0.00011 0.00000 -0.00030 -0.00030 2.06991 R3 2.06972 -0.00100 0.00000 -0.00286 -0.00286 2.06686 R4 2.06776 -0.00007 0.00000 -0.00019 -0.00019 2.06757 R5 2.90871 0.02121 0.00000 0.07191 0.07191 2.98062 R6 2.07206 0.00078 0.00000 0.00222 0.00222 2.07429 R7 2.07936 -0.00456 0.00000 -0.01319 -0.01319 2.06618 R8 2.89052 0.00364 0.00000 0.01198 0.01198 2.90249 R9 2.88892 -0.00124 0.00000 -0.00407 -0.00407 2.88485 R10 3.52896 0.00120 0.00000 0.00534 0.00534 3.53431 R11 2.07426 -0.00138 0.00000 -0.00397 -0.00397 2.07029 R12 2.06744 -0.00229 0.00000 -0.00650 -0.00650 2.06094 R13 2.06698 0.00023 0.00000 0.00066 0.00066 2.06764 R14 2.06451 0.00115 0.00000 0.00324 0.00324 2.06774 R15 2.07481 -0.00021 0.00000 -0.00060 -0.00060 2.07421 R16 2.06711 0.00022 0.00000 0.00063 0.00063 2.06774 A1 1.91857 -0.00202 0.00000 -0.01703 -0.01696 1.90161 A2 1.95596 0.00054 0.00000 0.00523 0.00503 1.96099 A3 1.94032 0.00418 0.00000 0.02789 0.02779 1.96811 A4 1.87436 0.00004 0.00000 -0.00563 -0.00565 1.86871 A5 1.88414 -0.00157 0.00000 -0.01312 -0.01296 1.87117 A6 1.88783 -0.00138 0.00000 0.00109 0.00076 1.88859 A7 2.04048 0.01176 0.00000 0.05953 0.05908 2.09956 A8 1.91222 -0.00440 0.00000 -0.03713 -0.03731 1.87490 A9 1.90756 -0.00607 0.00000 -0.02586 -0.02834 1.87922 A10 1.88478 -0.00344 0.00000 -0.01488 -0.01384 1.87094 A11 1.85420 0.00080 0.00000 0.03801 0.03772 1.89192 A12 1.85545 0.00070 0.00000 -0.02503 -0.02585 1.82960 A13 1.92968 0.01799 0.00000 0.12004 0.12006 2.04974 A14 1.97753 -0.00996 0.00000 -0.04777 -0.04804 1.92949 A15 1.88478 -0.00086 0.00000 0.00103 -0.00058 1.88419 A16 1.94145 -0.00613 0.00000 -0.02726 -0.02673 1.91472 A17 1.85736 -0.00456 0.00000 -0.02428 -0.02629 1.83107 A18 1.86700 0.00337 0.00000 -0.02544 -0.02667 1.84033 A19 1.90911 0.00123 0.00000 0.00911 0.00900 1.91811 A20 1.94043 0.00221 0.00000 0.01553 0.01544 1.95587 A21 1.93911 -0.00112 0.00000 -0.01092 -0.01088 1.92823 A22 1.89059 -0.00061 0.00000 0.00484 0.00462 1.89521 A23 1.89015 -0.00076 0.00000 -0.00946 -0.00945 1.88070 A24 1.89313 -0.00104 0.00000 -0.00949 -0.00944 1.88370 A25 1.95207 -0.00160 0.00000 -0.01064 -0.01066 1.94142 A26 1.90742 -0.00038 0.00000 -0.00317 -0.00321 1.90422 A27 1.93305 0.00100 0.00000 0.00803 0.00804 1.94109 A28 1.89144 0.00046 0.00000 -0.00133 -0.00139 1.89005 A29 1.88887 0.00053 0.00000 0.00480 0.00483 1.89369 A30 1.88948 0.00003 0.00000 0.00257 0.00257 1.89205 D1 3.09921 -0.00112 0.00000 -0.01620 -0.01617 3.08305 D2 0.94853 -0.00167 0.00000 -0.00997 -0.00939 0.93914 D3 -1.07805 0.00343 0.00000 0.05573 0.05497 -1.02308 D4 -1.10101 -0.00207 0.00000 -0.03130 -0.03129 -1.13230 D5 3.03149 -0.00262 0.00000 -0.02507 -0.02452 3.00697 D6 1.00491 0.00248 0.00000 0.04063 0.03984 1.04475 D7 1.01403 -0.00050 0.00000 -0.00650 -0.00629 1.00774 D8 -1.13666 -0.00105 0.00000 -0.00027 0.00048 -1.13617 D9 3.11995 0.00404 0.00000 0.06543 0.06484 -3.09839 D10 0.00000 -0.00186 0.00000 0.00000 -0.00000 -0.00000 D11 -2.19300 -0.00038 0.00000 -0.02275 -0.02186 -2.21485 D12 2.02553 0.00198 0.00000 0.03689 0.03807 2.06360 D13 2.16471 -0.00199 0.00000 -0.01842 -0.01889 2.14582 D14 -0.02829 -0.00051 0.00000 -0.04117 -0.04074 -0.06903 D15 -2.09294 0.00185 0.00000 0.01847 0.01918 -2.07376 D16 -2.13387 -0.00239 0.00000 -0.03567 -0.03719 -2.17106 D17 1.95632 -0.00091 0.00000 -0.05842 -0.05904 1.89728 D18 -0.10834 0.00145 0.00000 0.00122 0.00088 -0.10745 D19 -1.11949 0.00258 0.00000 0.00993 0.00950 -1.11000 D20 0.96766 0.00401 0.00000 0.03152 0.03123 0.99888 D21 3.07791 0.00343 0.00000 0.02260 0.02222 3.10013 D22 1.09368 -0.00138 0.00000 0.01839 0.01833 1.11201 D23 -3.10236 0.00004 0.00000 0.03999 0.04006 -3.06230 D24 -0.99210 -0.00054 0.00000 0.03107 0.03106 -0.96105 D25 3.12117 -0.00318 0.00000 -0.04011 -0.03981 3.08136 D26 -1.07487 -0.00176 0.00000 -0.01851 -0.01807 -1.09295 D27 1.03539 -0.00233 0.00000 -0.02744 -0.02708 1.00831 D28 -1.05576 0.00590 0.00000 0.07066 0.07018 -0.98558 D29 1.03869 0.00522 0.00000 0.06013 0.05969 1.09838 D30 3.11884 0.00563 0.00000 0.06622 0.06577 -3.09858 D31 3.04074 -0.00550 0.00000 -0.03099 -0.03084 3.00990 D32 -1.14800 -0.00618 0.00000 -0.04152 -0.04133 -1.18933 D33 0.93215 -0.00577 0.00000 -0.03543 -0.03525 0.89690 D34 1.01917 0.00123 0.00000 0.02713 0.02739 1.04656 D35 3.11362 0.00054 0.00000 0.01660 0.01690 3.13052 D36 -1.08942 0.00095 0.00000 0.02269 0.02298 -1.06644 Item Value Threshold Converged? Maximum Force 0.021214 0.000450 NO RMS Force 0.004394 0.000300 NO Maximum Displacement 0.458152 0.001800 NO RMS Displacement 0.119834 0.001200 NO Predicted change in Energy=-4.900815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134182 -0.008018 -0.025844 2 6 0 -0.003965 0.005443 1.504423 3 6 0 1.420462 0.009982 2.181764 4 6 0 2.645070 0.000469 1.254760 5 1 0 2.664944 -0.927453 0.672699 6 1 0 2.642390 0.844261 0.563800 7 1 0 3.568463 0.047195 1.839846 8 1 0 -1.194867 -0.069902 -0.292119 9 1 0 0.259419 0.903357 -0.484896 10 1 0 0.365618 -0.865795 -0.485731 11 1 0 -0.542863 -0.870584 1.887873 12 1 0 -0.566404 0.865499 1.877828 13 6 0 1.534669 -1.124232 3.197151 14 1 0 0.745318 -1.061117 3.952282 15 1 0 1.436180 -2.084831 2.675298 16 1 0 2.503568 -1.104797 3.705223 17 17 0 1.581329 1.586179 3.175573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535855 0.000000 3 C 2.700143 1.577278 0.000000 4 C 3.060108 2.660779 1.535934 0.000000 5 H 3.027941 2.947056 2.169054 1.095549 0.000000 6 H 2.963682 2.931140 2.192473 1.090605 1.775201 7 H 4.146495 3.588383 2.175362 1.094149 1.768760 8 H 1.095347 2.156730 3.600892 4.140399 4.069939 9 H 1.093735 2.198411 3.042567 3.087546 3.237042 10 H 1.094111 2.203715 2.999202 2.995935 2.575396 11 H 2.138539 1.097665 2.171731 3.364890 3.430730 12 H 2.138647 1.093373 2.184473 3.383793 3.886981 13 C 3.797195 2.551252 1.526595 2.504161 2.772923 14 H 4.208090 2.773263 2.176649 3.465926 3.802432 15 H 3.751713 2.795391 2.152223 2.797824 2.619120 16 H 4.699096 3.516231 2.176414 2.691914 3.041988 17 Cl 3.966548 2.793676 1.870276 2.708420 3.709035 6 7 8 9 10 6 H 0.000000 7 H 1.766697 0.000000 8 H 4.036438 5.219989 0.000000 9 H 2.604190 4.133667 1.760495 0.000000 10 H 3.034716 4.062028 1.762397 1.772338 0.000000 11 H 3.852233 4.212793 2.412170 3.069293 2.541527 12 H 3.467488 4.215232 2.445120 2.503174 3.074485 13 C 3.469373 2.711243 4.553787 4.392590 3.872608 14 H 4.325639 3.696064 4.770929 4.876864 4.458507 15 H 3.806960 3.128921 4.448360 4.505647 3.553063 16 H 3.699545 2.437359 5.543299 5.160037 4.710843 17 Cl 2.915073 2.846285 4.740754 3.951293 4.571135 11 12 13 14 15 11 H 0.000000 12 H 1.736272 0.000000 13 C 2.468742 3.180275 0.000000 14 H 2.440799 3.120228 1.094203 0.000000 15 H 2.451743 3.653867 1.097625 1.776505 0.000000 16 H 3.555047 4.079971 1.094203 1.776060 1.777788 17 Cl 3.493715 2.610800 2.710898 2.882770 3.707783 16 17 16 H 0.000000 17 Cl 2.893511 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4264618 1.9308521 1.7451334 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.9285267403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.81D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004615 0.014697 -0.001415 Rot= 0.999988 0.000283 -0.003111 0.003855 Ang= 0.57 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.361572374 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004969761 0.000976034 0.001202868 2 6 -0.000324536 -0.000729966 0.002689763 3 6 0.000703705 0.001145050 -0.002294935 4 6 -0.005270220 -0.000915210 -0.002050464 5 1 -0.000767715 -0.000829473 -0.001316088 6 1 -0.000884615 0.001119199 -0.001644085 7 1 -0.001332577 0.000021375 0.000784601 8 1 -0.000274243 -0.000032738 0.000489127 9 1 0.001650232 0.000725228 -0.000287569 10 1 0.001210948 -0.000730777 -0.000202622 11 1 0.001481257 -0.000796760 0.000559552 12 1 0.001274655 0.000285071 0.000939762 13 6 -0.001038243 -0.001973079 0.001212543 14 1 -0.000162354 -0.000415040 -0.000210516 15 1 0.000074039 -0.000403439 0.000048278 16 1 -0.000381645 0.000022634 0.000168532 17 17 -0.000928449 0.002531894 -0.000088745 ------------------------------------------------------------------- Cartesian Forces: Max 0.005270220 RMS 0.001473496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014169677 RMS 0.002836315 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-4.90D-03 R= 2.43D-01 Trust test= 2.43D-01 RLast= 2.83D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00375 0.00385 0.01361 0.03353 Eigenvalues --- 0.04717 0.05222 0.05446 0.05497 0.05681 Eigenvalues --- 0.05683 0.05742 0.06676 0.08050 0.09678 Eigenvalues --- 0.12282 0.15798 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.18315 0.18564 0.21428 0.25130 0.29256 Eigenvalues --- 0.29358 0.29512 0.33554 0.33645 0.33912 Eigenvalues --- 0.34059 0.34072 0.34184 0.34254 0.34331 Eigenvalues --- 0.34369 0.34375 0.34522 0.368481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.80525332D-04 EMin= 3.56745411D-03 Quartic linear search produced a step of -0.44567. Iteration 1 RMS(Cart)= 0.05786672 RMS(Int)= 0.00087012 Iteration 2 RMS(Cart)= 0.00124384 RMS(Int)= 0.00018791 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00018791 Iteration 1 RMS(Cart)= 0.00003317 RMS(Int)= 0.00002221 Iteration 2 RMS(Cart)= 0.00002218 RMS(Int)= 0.00002455 Iteration 3 RMS(Cart)= 0.00001483 RMS(Int)= 0.00002825 Iteration 4 RMS(Cart)= 0.00000991 RMS(Int)= 0.00003135 Iteration 5 RMS(Cart)= 0.00000663 RMS(Int)= 0.00003363 Iteration 6 RMS(Cart)= 0.00000443 RMS(Int)= 0.00003522 Iteration 7 RMS(Cart)= 0.00000296 RMS(Int)= 0.00003632 Iteration 8 RMS(Cart)= 0.00000198 RMS(Int)= 0.00003706 Iteration 9 RMS(Cart)= 0.00000132 RMS(Int)= 0.00003756 Iteration 10 RMS(Cart)= 0.00000089 RMS(Int)= 0.00003790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90235 -0.00184 -0.00416 0.00059 -0.00356 2.89878 R2 2.06991 0.00015 0.00014 0.00011 0.00024 2.07015 R3 2.06686 0.00132 0.00127 0.00087 0.00214 2.06900 R4 2.06757 0.00121 0.00009 0.00187 0.00196 2.06953 R5 2.98062 -0.01133 -0.03205 0.00938 -0.02267 2.95796 R6 2.07429 0.00010 -0.00099 0.00115 0.00016 2.07445 R7 2.06618 -0.00011 0.00588 -0.00602 -0.00014 2.06603 R8 2.90249 -0.00403 -0.00534 -0.00234 -0.00768 2.89482 R9 2.88485 0.00275 0.00182 0.00338 0.00520 2.89005 R10 3.53431 0.00201 -0.00238 0.00743 0.00505 3.53936 R11 2.07029 0.00139 0.00177 0.00051 0.00228 2.07256 R12 2.06094 0.00191 0.00289 0.00020 0.00310 2.06404 R13 2.06764 -0.00070 -0.00030 -0.00084 -0.00114 2.06651 R14 2.06774 -0.00005 -0.00144 0.00135 -0.00009 2.06765 R15 2.07421 0.00032 0.00027 0.00026 0.00053 2.07474 R16 2.06774 -0.00026 -0.00028 -0.00014 -0.00042 2.06732 A1 1.90161 -0.00035 0.00756 -0.00506 0.00248 1.90408 A2 1.96099 -0.00043 -0.00224 -0.00056 -0.00273 1.95826 A3 1.96811 -0.00051 -0.01238 0.00746 -0.00490 1.96321 A4 1.86871 0.00081 0.00252 0.00410 0.00663 1.87535 A5 1.87117 0.00065 0.00578 -0.00094 0.00477 1.87594 A6 1.88859 -0.00004 -0.00034 -0.00511 -0.00535 1.88324 A7 2.09956 -0.01417 -0.02633 -0.01705 -0.04339 2.05617 A8 1.87490 0.00524 0.01663 0.00480 0.02150 1.89640 A9 1.87922 0.00515 0.01263 -0.00181 0.01112 1.89034 A10 1.87094 0.00328 0.00617 0.00005 0.00605 1.87698 A11 1.89192 0.00326 -0.01681 0.00849 -0.00844 1.88348 A12 1.82960 -0.00144 0.01152 0.00894 0.02058 1.85018 A13 2.04974 -0.00866 -0.05351 0.00540 -0.04807 2.00167 A14 1.92949 0.00213 0.02141 -0.01954 0.00174 1.93123 A15 1.88419 0.00101 0.00026 0.00213 0.00308 1.88728 A16 1.91472 0.00471 0.01191 -0.00120 0.00983 1.92456 A17 1.83107 0.00222 0.01172 0.00230 0.01460 1.84567 A18 1.84033 -0.00081 0.01188 0.01369 0.02589 1.86622 A19 1.91811 -0.00013 -0.00401 0.00230 -0.00167 1.91644 A20 1.95587 -0.00039 -0.00688 0.00364 -0.00322 1.95265 A21 1.92823 -0.00161 0.00485 -0.00785 -0.00302 1.92521 A22 1.89521 -0.00014 -0.00206 -0.00270 -0.00468 1.89053 A23 1.88070 0.00114 0.00421 0.00257 0.00677 1.88747 A24 1.88370 0.00124 0.00421 0.00208 0.00626 1.88996 A25 1.94142 0.00015 0.00475 -0.00366 0.00110 1.94251 A26 1.90422 0.00026 0.00143 -0.00027 0.00118 1.90539 A27 1.94109 0.00020 -0.00358 0.00369 0.00010 1.94119 A28 1.89005 -0.00033 0.00062 -0.00129 -0.00064 1.88941 A29 1.89369 -0.00014 -0.00215 0.00122 -0.00094 1.89275 A30 1.89205 -0.00016 -0.00115 0.00027 -0.00088 1.89118 D1 3.08305 0.00018 0.00720 -0.00826 -0.00107 3.08198 D2 0.93914 0.00158 0.00419 0.00016 0.00426 0.94340 D3 -1.02308 -0.00167 -0.02450 -0.01154 -0.03588 -1.05896 D4 -1.13230 0.00069 0.01394 -0.00680 0.00713 -1.12517 D5 3.00697 0.00209 0.01093 0.00161 0.01246 3.01943 D6 1.04475 -0.00116 -0.01776 -0.01009 -0.02768 1.01707 D7 1.00774 -0.00008 0.00280 -0.00835 -0.00562 1.00211 D8 -1.13617 0.00132 -0.00022 0.00007 -0.00030 -1.13647 D9 -3.09839 -0.00193 -0.02890 -0.01164 -0.04043 -3.13883 D10 -0.00000 0.00051 0.00000 0.00000 0.00001 0.00000 D11 -2.21485 -0.00071 0.00974 0.01526 0.02446 -2.19039 D12 2.06360 -0.00144 -0.01697 0.00810 -0.00930 2.05430 D13 2.14582 0.00009 0.00842 -0.00609 0.00261 2.14843 D14 -0.06903 -0.00113 0.01816 0.00917 0.02706 -0.04197 D15 -2.07376 -0.00186 -0.00855 0.00202 -0.00670 -2.08046 D16 -2.17106 0.00158 0.01657 0.00830 0.02534 -2.14572 D17 1.89728 0.00036 0.02631 0.02356 0.04979 1.94707 D18 -0.10745 -0.00037 -0.00039 0.01641 0.01603 -0.09142 D19 -1.11000 -0.00047 -0.00423 -0.00740 -0.01151 -1.12151 D20 0.99888 -0.00101 -0.01392 -0.00682 -0.02067 0.97821 D21 3.10013 -0.00080 -0.00990 -0.00715 -0.01695 3.08318 D22 1.11201 -0.00044 -0.00817 -0.03148 -0.03964 1.07237 D23 -3.06230 -0.00097 -0.01785 -0.03091 -0.04880 -3.11110 D24 -0.96105 -0.00077 -0.01384 -0.03124 -0.04508 -1.00613 D25 3.08136 0.00181 0.01774 -0.01512 0.00256 3.08392 D26 -1.09295 0.00128 0.00806 -0.01455 -0.00661 -1.09955 D27 1.00831 0.00148 0.01207 -0.01488 -0.00289 1.00541 D28 -0.98558 -0.00237 -0.03128 -0.02224 -0.05347 -1.03904 D29 1.09838 -0.00252 -0.02660 -0.02626 -0.05283 1.04555 D30 -3.09858 -0.00243 -0.02931 -0.02382 -0.05309 3.13151 D31 3.00990 0.00368 0.01374 -0.01281 0.00106 3.01096 D32 -1.18933 0.00353 0.01842 -0.01683 0.00170 -1.18763 D33 0.89690 0.00362 0.01571 -0.01439 0.00144 0.89834 D34 1.04656 -0.00058 -0.01221 -0.02179 -0.03416 1.01241 D35 3.13052 -0.00073 -0.00753 -0.02582 -0.03352 3.09700 D36 -1.06644 -0.00064 -0.01024 -0.02337 -0.03378 -1.10022 Item Value Threshold Converged? Maximum Force 0.014171 0.000450 NO RMS Force 0.002852 0.000300 NO Maximum Displacement 0.208665 0.001800 NO RMS Displacement 0.058292 0.001200 NO Predicted change in Energy=-8.525446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067025 -0.011521 -0.005477 2 6 0 -0.008703 0.007010 1.527271 3 6 0 1.402556 0.017320 2.204291 4 6 0 2.581481 0.007365 1.226197 5 1 0 2.582706 -0.929048 0.655236 6 1 0 2.531969 0.839622 0.520583 7 1 0 3.527202 0.075250 1.771037 8 1 0 -1.113161 -0.078632 -0.323530 9 1 0 0.352455 0.898594 -0.446459 10 1 0 0.462898 -0.868572 -0.434419 11 1 0 -0.552917 -0.866163 1.909967 12 1 0 -0.557957 0.883534 1.881287 13 6 0 1.531161 -1.135634 3.200815 14 1 0 0.772714 -1.068255 3.986559 15 1 0 1.393713 -2.087279 2.670837 16 1 0 2.518303 -1.143302 3.672289 17 17 0 1.567754 1.605368 3.183446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533969 0.000000 3 C 2.653973 1.565283 0.000000 4 C 2.920952 2.607623 1.531872 0.000000 5 H 2.880880 2.889991 2.165165 1.096754 0.000000 6 H 2.784951 2.856865 2.187837 1.092243 1.774514 7 H 4.010236 3.544954 2.169144 1.093548 1.773612 8 H 1.095474 2.156995 3.567621 4.007422 3.916711 9 H 1.094869 2.195670 2.984263 2.925854 3.086750 10 H 1.095146 2.199382 2.937780 2.830778 2.384238 11 H 2.153005 1.097751 2.165882 3.324913 3.377934 12 H 2.145232 1.093298 2.167549 3.324588 3.827848 13 C 3.754748 2.545106 1.529347 2.511719 2.761955 14 H 4.214047 2.795515 2.179829 3.471051 3.793832 15 H 3.688520 2.767772 2.155709 2.808080 2.611101 16 H 4.635817 3.508571 2.178750 2.703958 3.025336 17 Cl 3.931420 2.789782 1.872948 2.722514 3.720920 6 7 8 9 10 6 H 0.000000 7 H 1.771550 0.000000 8 H 3.852622 5.093512 0.000000 9 H 2.385148 3.959066 1.765818 0.000000 10 H 2.847983 3.891631 1.766427 1.770655 0.000000 11 H 3.789013 4.189622 2.433637 3.080066 2.555001 12 H 3.376550 4.165814 2.468853 2.499496 3.078070 13 C 3.476622 2.737642 4.531082 4.339359 3.798346 14 H 4.329892 3.715286 4.807571 4.867931 4.436316 15 H 3.806044 3.168272 4.391505 4.440404 3.463276 16 H 3.723630 2.473359 5.503419 5.081763 4.600566 17 Cl 2.933756 2.859301 4.724621 3.892646 4.519960 11 12 13 14 15 11 H 0.000000 12 H 1.749939 0.000000 13 C 2.466229 3.191020 0.000000 14 H 2.471917 3.164227 1.094156 0.000000 15 H 2.420623 3.641172 1.097905 1.776281 0.000000 16 H 3.551757 4.096233 1.093981 1.775240 1.777273 17 Cl 3.496779 2.595248 2.741302 2.902644 3.732118 16 17 16 H 0.000000 17 Cl 2.949186 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4511303 1.9591386 1.7642215 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.9402851332 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.002716 0.000074 0.007285 Rot= 0.999998 0.000420 0.000841 -0.001467 Ang= 0.20 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.362803192 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001136237 -0.000037231 0.000361381 2 6 -0.000320386 0.001951361 0.002292512 3 6 0.000785912 -0.001699914 -0.004046880 4 6 -0.000831459 0.000243205 0.000362336 5 1 -0.000089572 -0.000041672 -0.000020202 6 1 0.000115192 0.000331112 -0.000123935 7 1 -0.000096225 -0.000159291 0.000062462 8 1 -0.000010859 0.000140968 -0.000246711 9 1 0.000243194 0.000138211 0.000160834 10 1 -0.000230909 -0.000293192 -0.000138904 11 1 0.000118652 0.000269805 -0.000420958 12 1 -0.001293747 -0.001066503 0.000095911 13 6 0.000466931 0.001136751 0.001796604 14 1 -0.000412337 -0.000208718 -0.000326502 15 1 0.000264837 0.000337364 -0.000169696 16 1 -0.000026653 0.000037752 0.000543569 17 17 0.000181192 -0.001080009 -0.000181821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046880 RMS 0.000905011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003151079 RMS 0.000563470 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-03 DEPred=-8.53D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.5981D-01 Trust test= 1.44D+00 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00372 0.00385 0.01474 0.03762 Eigenvalues --- 0.04679 0.05258 0.05477 0.05490 0.05663 Eigenvalues --- 0.05699 0.05729 0.06575 0.07660 0.09291 Eigenvalues --- 0.11919 0.15718 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16116 Eigenvalues --- 0.17765 0.18204 0.21405 0.23002 0.29203 Eigenvalues --- 0.29348 0.29509 0.32104 0.33527 0.33917 Eigenvalues --- 0.34000 0.34110 0.34184 0.34248 0.34332 Eigenvalues --- 0.34364 0.34374 0.34520 0.348041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.21799146D-04 EMin= 3.56996098D-03 Quartic linear search produced a step of -0.03625. Iteration 1 RMS(Cart)= 0.02624684 RMS(Int)= 0.00055675 Iteration 2 RMS(Cart)= 0.00061762 RMS(Int)= 0.00003086 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00003086 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000262 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89878 -0.00018 0.00013 -0.00068 -0.00055 2.89823 R2 2.07015 0.00007 -0.00001 0.00022 0.00021 2.07035 R3 2.06900 0.00014 -0.00008 0.00053 0.00045 2.06946 R4 2.06953 0.00017 -0.00007 0.00065 0.00058 2.07011 R5 2.95796 -0.00060 0.00082 -0.00233 -0.00151 2.95645 R6 2.07445 -0.00042 -0.00001 -0.00108 -0.00109 2.07336 R7 2.06603 -0.00017 0.00001 -0.00082 -0.00082 2.06522 R8 2.89482 -0.00088 0.00028 -0.00322 -0.00294 2.89188 R9 2.89005 0.00024 -0.00019 0.00117 0.00099 2.89103 R10 3.53936 -0.00099 -0.00018 -0.00369 -0.00388 3.53548 R11 2.07256 0.00005 -0.00008 0.00025 0.00017 2.07274 R12 2.06404 0.00033 -0.00011 0.00103 0.00092 2.06495 R13 2.06651 -0.00006 0.00004 -0.00026 -0.00022 2.06628 R14 2.06765 0.00004 0.00000 0.00018 0.00018 2.06784 R15 2.07474 -0.00024 -0.00002 -0.00064 -0.00066 2.07409 R16 2.06732 0.00021 0.00002 0.00054 0.00056 2.06788 A1 1.90408 0.00036 -0.00009 0.00182 0.00173 1.90581 A2 1.95826 -0.00042 0.00010 -0.00268 -0.00258 1.95568 A3 1.96321 0.00015 0.00018 0.00132 0.00150 1.96471 A4 1.87535 0.00000 -0.00024 0.00025 0.00001 1.87535 A5 1.87594 -0.00024 -0.00017 -0.00110 -0.00128 1.87466 A6 1.88324 0.00014 0.00019 0.00039 0.00059 1.88383 A7 2.05617 -0.00315 0.00157 -0.01557 -0.01403 2.04214 A8 1.89640 0.00085 -0.00078 -0.00403 -0.00489 1.89151 A9 1.89034 0.00060 -0.00040 0.00828 0.00797 1.89831 A10 1.87698 0.00100 -0.00022 -0.00016 -0.00051 1.87647 A11 1.88348 0.00169 0.00031 0.01623 0.01658 1.90006 A12 1.85018 -0.00082 -0.00075 -0.00390 -0.00463 1.84555 A13 2.00167 -0.00045 0.00174 0.00178 0.00342 2.00508 A14 1.93123 0.00040 -0.00006 0.00550 0.00536 1.93659 A15 1.88728 0.00011 -0.00011 -0.00483 -0.00492 1.88236 A16 1.92456 0.00068 -0.00036 0.01054 0.01015 1.93471 A17 1.84567 0.00014 -0.00053 -0.00427 -0.00475 1.84092 A18 1.86622 -0.00096 -0.00094 -0.01069 -0.01159 1.85463 A19 1.91644 -0.00010 0.00006 -0.00052 -0.00046 1.91598 A20 1.95265 0.00014 0.00012 0.00126 0.00137 1.95403 A21 1.92521 -0.00016 0.00011 -0.00187 -0.00176 1.92345 A22 1.89053 0.00005 0.00017 0.00059 0.00076 1.89128 A23 1.88747 0.00006 -0.00025 0.00007 -0.00018 1.88730 A24 1.88996 0.00002 -0.00023 0.00049 0.00027 1.89022 A25 1.94251 -0.00020 -0.00004 -0.00164 -0.00168 1.94083 A26 1.90539 -0.00048 -0.00004 -0.00337 -0.00342 1.90198 A27 1.94119 0.00054 -0.00000 0.00433 0.00433 1.94552 A28 1.88941 0.00014 0.00002 -0.00109 -0.00108 1.88833 A29 1.89275 -0.00006 0.00003 0.00082 0.00085 1.89360 A30 1.89118 0.00005 0.00003 0.00091 0.00095 1.89212 D1 3.08198 -0.00009 0.00004 0.02250 0.02257 3.10455 D2 0.94340 0.00018 -0.00015 0.03757 0.03738 0.98078 D3 -1.05896 0.00039 0.00130 0.03991 0.04122 -1.01774 D4 -1.12517 -0.00011 -0.00026 0.02235 0.02211 -1.10306 D5 3.01943 0.00015 -0.00045 0.03742 0.03693 3.05636 D6 1.01707 0.00036 0.00100 0.03975 0.04077 1.05784 D7 1.00211 -0.00012 0.00020 0.02184 0.02207 1.02418 D8 -1.13647 0.00014 0.00001 0.03691 0.03689 -1.09958 D9 -3.13883 0.00035 0.00147 0.03925 0.04073 -3.09810 D10 0.00000 0.00013 -0.00000 0.00000 -0.00001 -0.00000 D11 -2.19039 -0.00078 -0.00089 -0.02028 -0.02118 -2.21157 D12 2.05430 0.00010 0.00034 -0.00762 -0.00730 2.04700 D13 2.14843 -0.00018 -0.00009 -0.01676 -0.01684 2.13158 D14 -0.04197 -0.00108 -0.00098 -0.03704 -0.03801 -0.07998 D15 -2.08046 -0.00020 0.00024 -0.02438 -0.02414 -2.10460 D16 -2.14572 0.00020 -0.00092 -0.01340 -0.01430 -2.16001 D17 1.94707 -0.00071 -0.00181 -0.03368 -0.03546 1.91161 D18 -0.09142 0.00017 -0.00058 -0.02103 -0.02159 -0.11301 D19 -1.12151 -0.00024 0.00042 0.00698 0.00739 -1.11412 D20 0.97821 -0.00016 0.00075 0.00819 0.00893 0.98714 D21 3.08318 -0.00015 0.00061 0.00837 0.00897 3.09215 D22 1.07237 0.00052 0.00144 0.02458 0.02604 1.09841 D23 -3.11110 0.00060 0.00177 0.02579 0.02758 -3.08352 D24 -1.00613 0.00061 0.00163 0.02597 0.02762 -0.97851 D25 3.08392 -0.00020 -0.00009 0.01487 0.01478 3.09869 D26 -1.09955 -0.00013 0.00024 0.01608 0.01631 -1.08324 D27 1.00541 -0.00012 0.00010 0.01626 0.01636 1.02178 D28 -1.03904 0.00056 0.00194 0.06891 0.07088 -0.96817 D29 1.04555 0.00031 0.00192 0.06437 0.06632 1.11187 D30 3.13151 0.00040 0.00192 0.06602 0.06797 -3.08370 D31 3.01096 0.00032 -0.00004 0.05431 0.05423 3.06519 D32 -1.18763 0.00007 -0.00006 0.04977 0.04967 -1.13796 D33 0.89834 0.00016 -0.00005 0.05141 0.05132 0.94966 D34 1.01241 0.00034 0.00124 0.05986 0.06111 1.07352 D35 3.09700 0.00009 0.00122 0.05532 0.05655 -3.12963 D36 -1.10022 0.00018 0.00122 0.05697 0.05820 -1.04202 Item Value Threshold Converged? Maximum Force 0.003151 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.109520 0.001800 NO RMS Displacement 0.026259 0.001200 NO Predicted change in Energy=-2.347054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063538 -0.004686 -0.000393 2 6 0 -0.013201 0.005409 1.532425 3 6 0 1.403256 0.008714 2.196692 4 6 0 2.575681 0.001305 1.213215 5 1 0 2.566803 -0.928925 0.632129 6 1 0 2.530432 0.842439 0.517156 7 1 0 3.523734 0.054875 1.755357 8 1 0 -1.108797 -0.044359 -0.326220 9 1 0 0.381042 0.898110 -0.432331 10 1 0 0.447520 -0.872118 -0.432138 11 1 0 -0.549106 -0.877810 1.901913 12 1 0 -0.576490 0.868048 1.897001 13 6 0 1.535183 -1.129972 3.209850 14 1 0 0.742090 -1.083987 3.962363 15 1 0 1.451669 -2.088696 2.682111 16 1 0 2.501772 -1.100427 3.721977 17 17 0 1.577100 1.597736 3.168823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533678 0.000000 3 C 2.641751 1.564484 0.000000 4 C 2.904885 2.608491 1.530315 0.000000 5 H 2.858844 2.887894 2.163530 1.096844 0.000000 6 H 2.777437 2.863820 2.187800 1.092727 1.775463 7 H 3.994336 3.544299 2.166411 1.093431 1.773476 8 H 1.095584 2.158094 3.560661 3.993410 3.900118 9 H 1.095108 2.193766 2.957652 2.885918 3.041164 10 H 1.095455 2.200415 2.932582 2.828272 2.372182 11 H 2.148696 1.097174 2.164379 3.318350 3.365093 12 H 2.150556 1.092866 2.178914 3.339909 3.835271 13 C 3.758702 2.549576 1.529869 2.519717 2.783757 14 H 4.185375 2.768004 2.179158 3.478179 3.800536 15 H 3.719513 2.802302 2.153393 2.790907 2.605959 16 H 4.651613 3.513133 2.182528 2.741015 3.095287 17 Cl 3.911954 2.782510 1.870896 2.714803 3.714612 6 7 8 9 10 6 H 0.000000 7 H 1.772018 0.000000 8 H 3.839490 5.079680 0.000000 9 H 2.350426 3.920910 1.766105 0.000000 10 H 2.859963 3.886842 1.765935 1.771476 0.000000 11 H 3.789507 4.180838 2.443864 3.076973 2.537931 12 H 3.399647 4.182482 2.461412 2.518642 3.082477 13 C 3.483034 2.733815 4.546754 4.325579 3.809668 14 H 4.333444 3.728998 4.785243 4.834500 4.409455 15 H 3.800305 3.122054 4.448073 4.446009 3.490977 16 H 3.747857 2.499345 5.526246 5.074438 4.639908 17 Cl 2.917303 2.857917 4.703811 3.858541 4.510327 11 12 13 14 15 11 H 0.000000 12 H 1.746079 0.000000 13 C 2.473569 3.189799 0.000000 14 H 2.440317 3.132860 1.094252 0.000000 15 H 2.465371 3.670444 1.097559 1.775383 0.000000 16 H 3.559501 4.084254 1.094277 1.776102 1.777839 17 Cl 3.500591 2.605365 2.728338 2.918661 3.720538 16 17 16 H 0.000000 17 Cl 2.905355 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4545693 1.9688199 1.7757299 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3611624683 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.006370 -0.005485 -0.001165 Rot= 0.999998 0.000905 -0.001228 0.001314 Ang= 0.23 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363040695 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185348 0.001039284 -0.000131824 2 6 0.000742605 -0.001595486 0.000229953 3 6 -0.000211743 0.001076539 -0.000747675 4 6 -0.000364416 -0.001082121 0.000135862 5 1 0.000136998 0.000026281 -0.000110291 6 1 0.000027967 -0.000058959 0.000268955 7 1 0.000041375 -0.000102679 0.000030632 8 1 -0.000003691 0.000124625 -0.000289302 9 1 -0.000084138 -0.000029312 -0.000067563 10 1 -0.000156849 -0.000011141 0.000263060 11 1 -0.000039297 -0.000331217 -0.000039368 12 1 0.000025279 -0.000222522 0.000190099 13 6 0.000143976 0.000273437 0.000121271 14 1 -0.000056932 0.000104159 -0.000171931 15 1 0.000027972 -0.000296521 -0.000028365 16 1 -0.000169453 0.000118367 -0.000165433 17 17 0.000125696 0.000967268 0.000511920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595486 RMS 0.000429772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099251 RMS 0.000265578 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.38D-04 DEPred=-2.35D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 8.4853D-01 6.8365D-01 Trust test= 1.01D+00 RLast= 2.28D-01 DXMaxT set to 6.84D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00326 0.00364 0.00403 0.01408 0.03774 Eigenvalues --- 0.04651 0.05261 0.05474 0.05490 0.05656 Eigenvalues --- 0.05711 0.05740 0.06568 0.07692 0.09140 Eigenvalues --- 0.11849 0.15495 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16108 0.16252 Eigenvalues --- 0.17789 0.18083 0.22152 0.25017 0.29025 Eigenvalues --- 0.29339 0.29432 0.31692 0.33474 0.33945 Eigenvalues --- 0.33980 0.34180 0.34194 0.34239 0.34334 Eigenvalues --- 0.34373 0.34455 0.34519 0.350571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.94656128D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29416 -0.29416 Iteration 1 RMS(Cart)= 0.00950076 RMS(Int)= 0.00006419 Iteration 2 RMS(Cart)= 0.00006606 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000882 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89823 0.00023 -0.00016 0.00088 0.00072 2.89895 R2 2.07035 0.00008 0.00006 0.00021 0.00027 2.07063 R3 2.06946 -0.00003 0.00013 -0.00017 -0.00003 2.06942 R4 2.07011 -0.00017 0.00017 -0.00065 -0.00047 2.06964 R5 2.95645 -0.00034 -0.00044 -0.00164 -0.00208 2.95437 R6 2.07336 0.00027 -0.00032 0.00113 0.00081 2.07417 R7 2.06522 -0.00012 -0.00024 -0.00008 -0.00032 2.06489 R8 2.89188 -0.00032 -0.00087 -0.00056 -0.00142 2.89045 R9 2.89103 -0.00032 0.00029 -0.00129 -0.00100 2.89003 R10 3.53548 0.00110 -0.00114 0.00656 0.00542 3.54090 R11 2.07274 0.00004 0.00005 0.00013 0.00018 2.07292 R12 2.06495 -0.00022 0.00027 -0.00083 -0.00056 2.06439 R13 2.06628 0.00005 -0.00007 0.00018 0.00012 2.06640 R14 2.06784 -0.00007 0.00005 -0.00029 -0.00024 2.06760 R15 2.07409 0.00027 -0.00019 0.00104 0.00084 2.07493 R16 2.06788 -0.00022 0.00016 -0.00086 -0.00069 2.06719 A1 1.90581 0.00041 0.00051 0.00233 0.00283 1.90865 A2 1.95568 0.00013 -0.00076 0.00164 0.00088 1.95656 A3 1.96471 -0.00038 0.00044 -0.00321 -0.00276 1.96194 A4 1.87535 -0.00025 0.00000 -0.00139 -0.00139 1.87396 A5 1.87466 -0.00005 -0.00038 -0.00007 -0.00045 1.87421 A6 1.88383 0.00013 0.00017 0.00068 0.00085 1.88468 A7 2.04214 0.00050 -0.00413 0.00569 0.00155 2.04369 A8 1.89151 0.00012 -0.00144 -0.00175 -0.00322 1.88829 A9 1.89831 -0.00034 0.00234 0.00117 0.00353 1.90184 A10 1.87647 -0.00012 -0.00015 -0.00164 -0.00183 1.87464 A11 1.90006 -0.00025 0.00488 -0.00440 0.00048 1.90054 A12 1.84555 0.00007 -0.00136 0.00048 -0.00088 1.84468 A13 2.00508 0.00042 0.00101 0.00077 0.00175 2.00683 A14 1.93659 -0.00017 0.00158 -0.00150 0.00004 1.93663 A15 1.88236 -0.00003 -0.00145 0.00035 -0.00110 1.88126 A16 1.93471 -0.00044 0.00299 -0.00145 0.00153 1.93624 A17 1.84092 0.00020 -0.00140 0.00003 -0.00135 1.83957 A18 1.85463 0.00004 -0.00341 0.00210 -0.00130 1.85333 A19 1.91598 0.00029 -0.00013 0.00237 0.00224 1.91822 A20 1.95403 -0.00014 0.00040 -0.00140 -0.00100 1.95303 A21 1.92345 -0.00005 -0.00052 -0.00026 -0.00078 1.92267 A22 1.89128 -0.00002 0.00022 0.00036 0.00058 1.89186 A23 1.88730 -0.00012 -0.00005 -0.00065 -0.00070 1.88659 A24 1.89022 0.00004 0.00008 -0.00042 -0.00034 1.88988 A25 1.94083 -0.00027 -0.00050 -0.00149 -0.00199 1.93884 A26 1.90198 0.00026 -0.00100 0.00295 0.00195 1.90392 A27 1.94552 -0.00019 0.00127 -0.00248 -0.00121 1.94431 A28 1.88833 0.00001 -0.00032 0.00044 0.00012 1.88845 A29 1.89360 0.00019 0.00025 0.00056 0.00081 1.89441 A30 1.89212 -0.00000 0.00028 0.00012 0.00040 1.89252 D1 3.10455 0.00021 0.00664 0.00612 0.01276 3.11731 D2 0.98078 -0.00008 0.01100 0.00569 0.01668 0.99746 D3 -1.01774 -0.00005 0.01213 0.00544 0.01757 -1.00016 D4 -1.10306 0.00025 0.00651 0.00693 0.01344 -1.08962 D5 3.05636 -0.00005 0.01086 0.00650 0.01736 3.07371 D6 1.05784 -0.00001 0.01199 0.00625 0.01825 1.07609 D7 1.02418 0.00023 0.00649 0.00668 0.01317 1.03736 D8 -1.09958 -0.00006 0.01085 0.00625 0.01709 -1.08249 D9 -3.09810 -0.00003 0.01198 0.00600 0.01798 -3.08012 D10 -0.00000 -0.00089 -0.00000 0.00000 0.00000 -0.00000 D11 -2.21157 -0.00048 -0.00623 0.00265 -0.00358 -2.21515 D12 2.04700 -0.00041 -0.00215 0.00074 -0.00140 2.04560 D13 2.13158 -0.00048 -0.00496 0.00032 -0.00463 2.12695 D14 -0.07998 -0.00006 -0.01118 0.00297 -0.00821 -0.08819 D15 -2.10460 0.00000 -0.00710 0.00106 -0.00604 -2.11063 D16 -2.16001 -0.00058 -0.00421 -0.00216 -0.00636 -2.16637 D17 1.91161 -0.00017 -0.01043 0.00048 -0.00994 1.90166 D18 -0.11301 -0.00011 -0.00635 -0.00142 -0.00776 -0.12077 D19 -1.11412 0.00024 0.00217 0.01350 0.01566 -1.09846 D20 0.98714 0.00031 0.00263 0.01464 0.01726 1.00440 D21 3.09215 0.00023 0.00264 0.01299 0.01562 3.10778 D22 1.09841 -0.00004 0.00766 0.01082 0.01848 1.11689 D23 -3.08352 0.00004 0.00811 0.01196 0.02008 -3.06344 D24 -0.97851 -0.00004 0.00813 0.01031 0.01845 -0.96006 D25 3.09869 -0.00010 0.00435 0.01260 0.01695 3.11564 D26 -1.08324 -0.00002 0.00480 0.01375 0.01855 -1.06469 D27 1.02178 -0.00010 0.00481 0.01210 0.01691 1.03869 D28 -0.96817 0.00005 0.02085 -0.00794 0.01291 -0.95525 D29 1.11187 0.00007 0.01951 -0.00643 0.01309 1.12496 D30 -3.08370 0.00012 0.01999 -0.00590 0.01409 -3.06961 D31 3.06519 -0.00001 0.01595 -0.00662 0.00932 3.07451 D32 -1.13796 0.00001 0.01461 -0.00511 0.00950 -1.12846 D33 0.94966 0.00005 0.01510 -0.00458 0.01050 0.96016 D34 1.07352 -0.00005 0.01798 -0.00710 0.01088 1.08439 D35 -3.12963 -0.00003 0.01664 -0.00558 0.01105 -3.11858 D36 -1.04202 0.00002 0.01712 -0.00506 0.01206 -1.02996 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.029700 0.001800 NO RMS Displacement 0.009502 0.001200 NO Predicted change in Energy=-1.986462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066430 -0.005463 -0.000758 2 6 0 -0.012127 0.003935 1.532309 3 6 0 1.404015 0.007659 2.194651 4 6 0 2.576569 0.001340 1.212494 5 1 0 2.561331 -0.920790 0.618592 6 1 0 2.539893 0.852471 0.528658 7 1 0 3.524257 0.039158 1.756720 8 1 0 -1.112125 -0.032312 -0.326979 9 1 0 0.388492 0.891186 -0.434682 10 1 0 0.433103 -0.880056 -0.430905 11 1 0 -0.544059 -0.883180 1.899472 12 1 0 -0.578122 0.862190 1.902484 13 6 0 1.535858 -1.127933 3.210486 14 1 0 0.735305 -1.084987 3.955053 15 1 0 1.464535 -2.089553 2.685304 16 1 0 2.497302 -1.088443 3.730781 17 17 0 1.577353 1.600436 3.166250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534058 0.000000 3 C 2.642386 1.563384 0.000000 4 C 2.908173 2.608378 1.529561 0.000000 5 H 2.850710 2.883173 2.164570 1.096939 0.000000 6 H 2.794504 2.870563 2.186198 1.092428 1.775670 7 H 3.997968 3.543672 2.165226 1.093492 1.773150 8 H 1.095728 2.160616 3.562468 3.997196 3.895867 9 H 1.095090 2.194712 2.953862 2.879703 3.018919 10 H 1.095204 2.198609 2.936709 2.841138 2.373280 11 H 2.146950 1.097604 2.162341 3.315514 3.359393 12 H 2.153366 1.092694 2.178176 3.342039 3.831914 13 C 3.760234 2.548267 1.529338 2.519983 2.795071 14 H 4.178109 2.759365 2.177168 3.477354 3.807007 15 H 3.728568 2.809381 2.154693 2.788839 2.615390 16 H 4.655099 3.510528 2.180919 2.745120 3.117359 17 Cl 3.912911 2.782988 1.873763 2.715272 3.716901 6 7 8 9 10 6 H 0.000000 7 H 1.771605 0.000000 8 H 3.853855 5.083596 0.000000 9 H 2.357551 3.919338 1.765305 0.000000 10 H 2.891536 3.896908 1.765559 1.771808 0.000000 11 H 3.795046 4.174001 2.450257 3.076736 2.526958 12 H 3.407273 4.186662 2.460854 2.529334 3.082645 13 C 3.481708 2.725669 4.552567 4.322099 3.812774 14 H 4.330180 3.724866 4.780891 4.826521 4.401131 15 H 3.803028 3.104212 4.466013 4.447132 3.498213 16 H 3.744669 2.494602 5.532522 5.071202 4.650159 17 Cl 2.905653 2.866147 4.701256 3.857866 4.516821 11 12 13 14 15 11 H 0.000000 12 H 1.745704 0.000000 13 C 2.470773 3.184395 0.000000 14 H 2.429590 3.119235 1.094125 0.000000 15 H 2.471299 3.673968 1.098005 1.775723 0.000000 16 H 3.556080 4.075030 1.093910 1.776216 1.778159 17 Cl 3.503350 2.605414 2.729043 2.922799 3.722909 16 17 16 H 0.000000 17 Cl 2.897425 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4524481 1.9680132 1.7747809 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3030701572 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000941 -0.002199 -0.000607 Rot= 1.000000 0.000408 -0.000157 -0.000055 Ang= 0.05 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363062605 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045046 0.001415406 0.000018129 2 6 0.000041893 -0.002371019 -0.000005797 3 6 -0.000158289 0.001662138 -0.000449980 4 6 -0.000056016 -0.001154988 0.000117341 5 1 0.000011410 0.000037554 0.000013593 6 1 -0.000013816 -0.000014837 -0.000005225 7 1 0.000074381 -0.000000912 -0.000014853 8 1 0.000022010 0.000024640 0.000025067 9 1 -0.000001624 -0.000018279 -0.000051962 10 1 0.000016985 -0.000038901 0.000060773 11 1 -0.000052572 -0.000092167 -0.000033378 12 1 0.000048888 -0.000034977 0.000000648 13 6 0.000032699 0.000143667 0.000097028 14 1 -0.000005202 -0.000011348 0.000018011 15 1 -0.000016883 0.000014214 -0.000009014 16 1 -0.000007013 -0.000029273 -0.000038641 17 17 0.000108195 0.000469083 0.000258259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371019 RMS 0.000491847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001061930 RMS 0.000215635 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.19D-05 DEPred=-1.99D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 1.1498D+00 2.4756D-01 Trust test= 1.10D+00 RLast= 8.25D-02 DXMaxT set to 6.84D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00306 0.00382 0.00420 0.01322 0.03795 Eigenvalues --- 0.04619 0.05270 0.05484 0.05548 0.05636 Eigenvalues --- 0.05705 0.05735 0.06655 0.07711 0.09175 Eigenvalues --- 0.11850 0.15409 0.15817 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16188 0.16474 Eigenvalues --- 0.17786 0.18119 0.21199 0.24258 0.29048 Eigenvalues --- 0.29401 0.29475 0.31707 0.33432 0.33951 Eigenvalues --- 0.34024 0.34141 0.34200 0.34237 0.34338 Eigenvalues --- 0.34365 0.34469 0.34535 0.349501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.04933800D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13732 -0.14483 0.00751 Iteration 1 RMS(Cart)= 0.00209128 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89895 -0.00006 0.00010 -0.00028 -0.00018 2.89877 R2 2.07063 -0.00003 0.00004 -0.00011 -0.00007 2.07056 R3 2.06942 0.00001 -0.00001 0.00004 0.00003 2.06945 R4 2.06964 0.00002 -0.00007 0.00010 0.00003 2.06967 R5 2.95437 -0.00003 -0.00027 -0.00006 -0.00034 2.95403 R6 2.07417 0.00009 0.00012 0.00023 0.00035 2.07452 R7 2.06489 -0.00005 -0.00004 -0.00020 -0.00024 2.06465 R8 2.89045 -0.00005 -0.00017 -0.00022 -0.00040 2.89005 R9 2.89003 -0.00004 -0.00015 -0.00005 -0.00020 2.88983 R10 3.54090 0.00054 0.00077 0.00251 0.00328 3.54418 R11 2.07292 -0.00004 0.00002 -0.00012 -0.00010 2.07282 R12 2.06439 -0.00001 -0.00008 0.00003 -0.00005 2.06434 R13 2.06640 0.00006 0.00002 0.00017 0.00019 2.06659 R14 2.06760 0.00002 -0.00003 0.00008 0.00004 2.06764 R15 2.07493 -0.00001 0.00012 -0.00008 0.00004 2.07497 R16 2.06719 -0.00003 -0.00010 -0.00004 -0.00014 2.06705 A1 1.90865 -0.00002 0.00038 -0.00030 0.00008 1.90872 A2 1.95656 0.00011 0.00014 0.00072 0.00086 1.95742 A3 1.96194 -0.00012 -0.00039 -0.00069 -0.00109 1.96086 A4 1.87396 -0.00003 -0.00019 0.00009 -0.00010 1.87386 A5 1.87421 0.00005 -0.00005 0.00019 0.00014 1.87435 A6 1.88468 0.00001 0.00011 0.00001 0.00013 1.88481 A7 2.04369 0.00001 0.00032 -0.00056 -0.00024 2.04345 A8 1.88829 0.00040 -0.00040 -0.00039 -0.00079 1.88750 A9 1.90184 -0.00042 0.00043 0.00015 0.00057 1.90241 A10 1.87464 0.00004 -0.00025 0.00060 0.00036 1.87500 A11 1.90054 -0.00002 -0.00006 0.00004 -0.00002 1.90052 A12 1.84468 0.00001 -0.00009 0.00024 0.00015 1.84483 A13 2.00683 0.00014 0.00021 0.00027 0.00048 2.00731 A14 1.93663 0.00003 -0.00003 0.00085 0.00081 1.93745 A15 1.88126 0.00003 -0.00011 -0.00030 -0.00041 1.88084 A16 1.93624 -0.00042 0.00013 0.00107 0.00120 1.93744 A17 1.83957 0.00028 -0.00015 -0.00149 -0.00164 1.83793 A18 1.85333 -0.00004 -0.00009 -0.00067 -0.00076 1.85257 A19 1.91822 0.00000 0.00031 -0.00015 0.00016 1.91838 A20 1.95303 -0.00002 -0.00015 -0.00008 -0.00022 1.95281 A21 1.92267 0.00008 -0.00009 0.00057 0.00048 1.92315 A22 1.89186 -0.00001 0.00007 -0.00027 -0.00019 1.89167 A23 1.88659 -0.00003 -0.00010 -0.00011 -0.00021 1.88638 A24 1.88988 -0.00002 -0.00005 0.00002 -0.00003 1.88985 A25 1.93884 0.00003 -0.00026 0.00031 0.00005 1.93889 A26 1.90392 -0.00003 0.00029 -0.00054 -0.00024 1.90368 A27 1.94431 0.00001 -0.00020 0.00031 0.00011 1.94442 A28 1.88845 -0.00000 0.00003 -0.00015 -0.00012 1.88833 A29 1.89441 -0.00000 0.00010 0.00017 0.00028 1.89469 A30 1.89252 -0.00000 0.00005 -0.00013 -0.00008 1.89244 D1 3.11731 0.00025 0.00158 0.00272 0.00430 3.12161 D2 0.99746 -0.00013 0.00201 0.00262 0.00463 1.00209 D3 -1.00016 -0.00013 0.00210 0.00247 0.00457 -0.99559 D4 -1.08962 0.00027 0.00168 0.00308 0.00476 -1.08486 D5 3.07371 -0.00011 0.00211 0.00298 0.00509 3.07880 D6 1.07609 -0.00011 0.00220 0.00283 0.00503 1.08112 D7 1.03736 0.00027 0.00164 0.00312 0.00476 1.04212 D8 -1.08249 -0.00011 0.00207 0.00302 0.00509 -1.07740 D9 -3.08012 -0.00011 0.00216 0.00287 0.00504 -3.07508 D10 -0.00000 -0.00106 0.00000 0.00000 0.00000 -0.00000 D11 -2.21515 -0.00062 -0.00033 -0.00244 -0.00277 -2.21793 D12 2.04560 -0.00061 -0.00014 -0.00192 -0.00206 2.04354 D13 2.12695 -0.00050 -0.00051 -0.00042 -0.00092 2.12603 D14 -0.08819 -0.00006 -0.00084 -0.00286 -0.00370 -0.09189 D15 -2.11063 -0.00005 -0.00065 -0.00234 -0.00299 -2.11362 D16 -2.16637 -0.00048 -0.00077 0.00019 -0.00058 -2.16695 D17 1.90166 -0.00004 -0.00110 -0.00225 -0.00335 1.89831 D18 -0.12077 -0.00003 -0.00090 -0.00173 -0.00264 -0.12341 D19 -1.09846 0.00018 0.00210 -0.00254 -0.00045 -1.09891 D20 1.00440 0.00016 0.00230 -0.00303 -0.00073 1.00367 D21 3.10778 0.00017 0.00208 -0.00266 -0.00059 3.10719 D22 1.11689 -0.00003 0.00234 -0.00022 0.00213 1.11902 D23 -3.06344 -0.00005 0.00255 -0.00070 0.00185 -3.06159 D24 -0.96006 -0.00004 0.00233 -0.00034 0.00199 -0.95807 D25 3.11564 -0.00013 0.00222 -0.00131 0.00091 3.11655 D26 -1.06469 -0.00015 0.00242 -0.00180 0.00063 -1.06406 D27 1.03869 -0.00014 0.00220 -0.00143 0.00077 1.03946 D28 -0.95525 -0.00006 0.00124 -0.00170 -0.00045 -0.95571 D29 1.12496 -0.00006 0.00130 -0.00203 -0.00073 1.12423 D30 -3.06961 -0.00008 0.00142 -0.00234 -0.00092 -3.07053 D31 3.07451 0.00008 0.00087 -0.00360 -0.00273 3.07178 D32 -1.12846 0.00007 0.00093 -0.00394 -0.00300 -1.13147 D33 0.96016 0.00005 0.00106 -0.00425 -0.00319 0.95696 D34 1.08439 -0.00002 0.00104 -0.00200 -0.00096 1.08343 D35 -3.11858 -0.00003 0.00109 -0.00233 -0.00124 -3.11982 D36 -1.02996 -0.00005 0.00122 -0.00265 -0.00143 -1.03139 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.009408 0.001800 NO RMS Displacement 0.002091 0.001200 NO Predicted change in Energy=-2.020628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066465 -0.004852 -0.001047 2 6 0 -0.012337 0.002639 1.531941 3 6 0 1.403729 0.006184 2.194026 4 6 0 2.576467 0.001652 1.212405 5 1 0 2.562277 -0.919847 0.617596 6 1 0 2.539026 0.853284 0.529280 7 1 0 3.524280 0.039824 1.756586 8 1 0 -1.112151 -0.027334 -0.327504 9 1 0 0.392170 0.890006 -0.434801 10 1 0 0.429641 -0.881512 -0.430998 11 1 0 -0.543862 -0.885750 1.897157 12 1 0 -0.578805 0.859738 1.903691 13 6 0 1.536052 -1.127793 3.211444 14 1 0 0.736232 -1.083380 3.956746 15 1 0 1.463501 -2.090091 2.687634 16 1 0 2.498107 -1.088275 3.730453 17 17 0 1.577287 1.601163 3.165320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533962 0.000000 3 C 2.641957 1.563206 0.000000 4 C 2.908195 2.608450 1.529351 0.000000 5 H 2.851354 2.883686 2.164463 1.096887 0.000000 6 H 2.793963 2.870258 2.185831 1.092401 1.775481 7 H 3.998090 3.543940 2.165461 1.093590 1.773053 8 H 1.095691 2.160561 3.562147 3.997257 3.897591 9 H 1.095107 2.195249 2.952139 2.876389 3.015372 10 H 1.095222 2.197771 2.937278 2.844225 2.376794 11 H 2.146408 1.097787 2.162588 3.315543 3.359545 12 H 2.153609 1.092567 2.177909 3.342144 3.832408 13 C 3.761536 2.548747 1.529233 2.520767 2.797218 14 H 4.179913 2.760339 2.177128 3.477811 3.809345 15 H 3.730687 2.809492 2.154436 2.791126 2.619511 16 H 4.655634 3.510823 2.180851 2.744931 3.118071 17 Cl 3.912427 2.783902 1.875497 2.714898 3.717068 6 7 8 9 10 6 H 0.000000 7 H 1.771645 0.000000 8 H 3.852358 5.083743 0.000000 9 H 2.353676 3.916006 1.765222 0.000000 10 H 2.895023 3.900151 1.765632 1.771919 0.000000 11 H 3.794671 4.174474 2.451315 3.076929 2.523496 12 H 3.407332 4.186789 2.459590 2.532242 3.082156 13 C 3.482044 2.726352 4.555012 4.321467 3.814731 14 H 4.329926 3.724984 4.783989 4.826833 4.403072 15 H 3.805090 3.106477 4.469901 4.447284 3.500771 16 H 3.744174 2.494351 5.534128 5.069310 4.651770 17 Cl 2.903957 2.865849 4.699457 3.856308 4.518215 11 12 13 14 15 11 H 0.000000 12 H 1.745849 0.000000 13 C 2.472241 3.183255 0.000000 14 H 2.433024 3.117701 1.094148 0.000000 15 H 2.470790 3.672475 1.098024 1.775679 0.000000 16 H 3.557466 4.074211 1.093838 1.776355 1.778065 17 Cl 3.506029 2.605791 2.729657 2.922413 3.723773 16 17 16 H 0.000000 17 Cl 2.898338 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4506980 1.9679168 1.7744819 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.2649349615 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000114 -0.000830 -0.000420 Rot= 1.000000 0.000107 -0.000004 -0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363065040 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013127 0.001378406 -0.000026463 2 6 0.000037138 -0.002514326 0.000004710 3 6 -0.000076582 0.002141117 -0.000142028 4 6 0.000026320 -0.001270313 0.000069801 5 1 -0.000004827 -0.000027479 -0.000019533 6 1 -0.000003710 -0.000014137 -0.000002880 7 1 -0.000012546 0.000004105 -0.000016769 8 1 0.000002193 -0.000005178 0.000019896 9 1 -0.000019959 -0.000016481 -0.000000552 10 1 0.000025600 -0.000003893 -0.000007593 11 1 0.000016449 0.000004641 0.000002002 12 1 0.000014685 0.000022217 0.000023970 13 6 -0.000030066 0.000090196 -0.000026699 14 1 0.000013633 -0.000006842 -0.000002562 15 1 -0.000004699 0.000000833 -0.000008751 16 1 0.000011324 -0.000005966 -0.000005744 17 17 0.000018175 0.000223101 0.000139192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514326 RMS 0.000533924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151107 RMS 0.000223522 Search for a local minimum. Step number 6 out of a maximum of 92 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.43D-06 DEPred=-2.02D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.1498D+00 5.4576D-02 Trust test= 1.20D+00 RLast= 1.82D-02 DXMaxT set to 6.84D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00373 0.00385 0.00408 0.01190 0.03639 Eigenvalues --- 0.04597 0.05271 0.05485 0.05513 0.05646 Eigenvalues --- 0.05700 0.05734 0.06642 0.07647 0.09291 Eigenvalues --- 0.11810 0.14634 0.15265 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16024 0.16183 0.16608 Eigenvalues --- 0.17815 0.17979 0.18331 0.24247 0.29132 Eigenvalues --- 0.29347 0.29552 0.31677 0.33474 0.33957 Eigenvalues --- 0.34083 0.34180 0.34203 0.34283 0.34332 Eigenvalues --- 0.34485 0.34516 0.34692 0.350011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-8.32478319D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05866 -0.08405 0.02069 0.00471 Iteration 1 RMS(Cart)= 0.00080316 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89877 0.00001 -0.00003 0.00005 0.00002 2.89879 R2 2.07056 -0.00001 -0.00001 -0.00002 -0.00004 2.07052 R3 2.06945 -0.00002 0.00000 -0.00007 -0.00007 2.06938 R4 2.06967 0.00002 0.00001 0.00005 0.00006 2.06973 R5 2.95403 -0.00006 0.00004 -0.00044 -0.00040 2.95363 R6 2.07452 -0.00001 0.00000 0.00000 0.00001 2.07452 R7 2.06465 0.00002 -0.00000 0.00004 0.00004 2.06469 R8 2.89005 -0.00001 0.00003 -0.00017 -0.00014 2.88991 R9 2.88983 -0.00009 0.00001 -0.00043 -0.00042 2.88941 R10 3.54418 0.00026 0.00007 0.00200 0.00207 3.54625 R11 2.07282 0.00003 -0.00001 0.00013 0.00012 2.07294 R12 2.06434 -0.00001 0.00001 -0.00005 -0.00005 2.06429 R13 2.06659 -0.00002 0.00001 -0.00005 -0.00004 2.06655 R14 2.06764 -0.00001 0.00001 -0.00005 -0.00004 2.06760 R15 2.07497 0.00000 -0.00002 0.00004 0.00002 2.07499 R16 2.06705 0.00001 0.00001 -0.00001 -0.00000 2.06705 A1 1.90872 -0.00003 -0.00008 -0.00008 -0.00015 1.90857 A2 1.95742 0.00002 0.00004 0.00023 0.00027 1.95769 A3 1.96086 0.00000 -0.00000 -0.00019 -0.00019 1.96067 A4 1.87386 0.00000 0.00003 -0.00007 -0.00004 1.87382 A5 1.87435 0.00001 0.00003 0.00010 0.00013 1.87448 A6 1.88481 -0.00001 -0.00002 0.00001 -0.00001 1.88480 A7 2.04345 0.00005 0.00001 0.00021 0.00022 2.04367 A8 1.88750 0.00046 0.00006 -0.00029 -0.00024 1.88726 A9 1.90241 -0.00045 -0.00009 0.00048 0.00038 1.90280 A10 1.87500 -0.00004 0.00007 -0.00037 -0.00030 1.87470 A11 1.90052 -0.00001 -0.00009 -0.00005 -0.00014 1.90038 A12 1.84483 0.00001 0.00005 -0.00001 0.00004 1.84487 A13 2.00731 0.00017 -0.00003 0.00029 0.00026 2.00757 A14 1.93745 0.00002 0.00002 0.00025 0.00027 1.93772 A15 1.88084 -0.00000 0.00003 -0.00031 -0.00029 1.88056 A16 1.93744 -0.00050 -0.00002 0.00040 0.00039 1.93783 A17 1.83793 0.00036 -0.00004 -0.00036 -0.00040 1.83753 A18 1.85257 -0.00002 0.00004 -0.00040 -0.00035 1.85222 A19 1.91838 -0.00001 -0.00005 -0.00002 -0.00007 1.91831 A20 1.95281 0.00000 0.00001 -0.00003 -0.00002 1.95279 A21 1.92315 0.00001 0.00006 0.00016 0.00022 1.92337 A22 1.89167 -0.00000 -0.00003 -0.00009 -0.00012 1.89155 A23 1.88638 -0.00000 0.00001 -0.00004 -0.00003 1.88635 A24 1.88985 -0.00000 0.00001 0.00001 0.00002 1.88987 A25 1.93889 0.00001 0.00006 0.00006 0.00012 1.93902 A26 1.90368 -0.00001 -0.00005 -0.00013 -0.00018 1.90350 A27 1.94442 -0.00000 0.00002 -0.00000 0.00002 1.94444 A28 1.88833 -0.00000 -0.00001 -0.00003 -0.00004 1.88830 A29 1.89469 -0.00000 -0.00001 0.00011 0.00010 1.89479 A30 1.89244 0.00000 -0.00002 -0.00001 -0.00003 1.89241 D1 3.12161 0.00023 -0.00018 -0.00137 -0.00155 3.12006 D2 1.00209 -0.00012 -0.00033 -0.00080 -0.00113 1.00096 D3 -0.99559 -0.00013 -0.00037 -0.00088 -0.00125 -0.99684 D4 -1.08486 0.00023 -0.00017 -0.00137 -0.00154 -1.08640 D5 3.07880 -0.00012 -0.00032 -0.00080 -0.00111 3.07769 D6 1.08112 -0.00014 -0.00036 -0.00087 -0.00123 1.07989 D7 1.04212 0.00023 -0.00016 -0.00133 -0.00149 1.04063 D8 -1.07740 -0.00012 -0.00031 -0.00076 -0.00106 -1.07846 D9 -3.07508 -0.00013 -0.00035 -0.00083 -0.00119 -3.07627 D10 -0.00000 -0.00115 0.00000 0.00000 0.00000 -0.00000 D11 -2.21793 -0.00061 0.00003 -0.00102 -0.00099 -2.21891 D12 2.04354 -0.00060 -0.00005 -0.00050 -0.00055 2.04299 D13 2.12603 -0.00055 0.00014 -0.00054 -0.00040 2.12563 D14 -0.09189 -0.00001 0.00017 -0.00156 -0.00139 -0.09328 D15 -2.11362 0.00000 0.00009 -0.00103 -0.00094 -2.11456 D16 -2.16695 -0.00056 0.00020 -0.00076 -0.00057 -2.16752 D17 1.89831 -0.00002 0.00022 -0.00178 -0.00156 1.89676 D18 -0.12341 -0.00001 0.00014 -0.00126 -0.00112 -0.12453 D19 -1.09891 0.00021 -0.00046 -0.00025 -0.00070 -1.09961 D20 1.00367 0.00020 -0.00052 -0.00039 -0.00092 1.00275 D21 3.10719 0.00020 -0.00047 -0.00028 -0.00076 3.10643 D22 1.11902 -0.00007 -0.00047 0.00069 0.00023 1.11925 D23 -3.06159 -0.00008 -0.00053 0.00055 0.00002 -3.06158 D24 -0.95807 -0.00007 -0.00048 0.00066 0.00018 -0.95789 D25 3.11655 -0.00013 -0.00045 0.00023 -0.00022 3.11633 D26 -1.06406 -0.00014 -0.00051 0.00008 -0.00043 -1.06450 D27 1.03946 -0.00013 -0.00046 0.00019 -0.00027 1.03919 D28 -0.95571 -0.00006 -0.00069 0.00038 -0.00031 -0.95602 D29 1.12423 -0.00006 -0.00069 0.00030 -0.00039 1.12384 D30 -3.07053 -0.00006 -0.00073 0.00020 -0.00053 -3.07106 D31 3.07178 0.00011 -0.00065 -0.00053 -0.00119 3.07060 D32 -1.13147 0.00011 -0.00065 -0.00062 -0.00127 -1.13273 D33 0.95696 0.00011 -0.00070 -0.00072 -0.00141 0.95555 D34 1.08343 -0.00006 -0.00062 -0.00009 -0.00071 1.08272 D35 -3.11982 -0.00006 -0.00062 -0.00017 -0.00079 -3.12061 D36 -1.03139 -0.00007 -0.00066 -0.00027 -0.00093 -1.03232 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002981 0.001800 NO RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-4.115317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066597 -0.004402 -0.001253 2 6 0 -0.012137 0.002471 1.531736 3 6 0 1.403733 0.005585 2.193740 4 6 0 2.576670 0.001308 1.212472 5 1 0 2.562879 -0.920356 0.617791 6 1 0 2.538985 0.852703 0.529105 7 1 0 3.524427 0.039923 1.756675 8 1 0 -1.112354 -0.028235 -0.327322 9 1 0 0.390592 0.891172 -0.434958 10 1 0 0.430678 -0.880280 -0.431536 11 1 0 -0.543361 -0.886306 1.896458 12 1 0 -0.578604 0.859218 1.904361 13 6 0 1.535812 -1.127671 3.211656 14 1 0 0.736371 -1.082474 3.957287 15 1 0 1.462430 -2.090170 2.688304 16 1 0 2.498176 -1.088505 3.730117 17 17 0 1.577449 1.601674 3.165297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533972 0.000000 3 C 2.641963 1.562993 0.000000 4 C 2.908611 2.608419 1.529276 0.000000 5 H 2.852425 2.884027 2.164393 1.096950 0.000000 6 H 2.793737 2.869910 2.185730 1.092376 1.775436 7 H 3.998466 3.543908 2.165536 1.093569 1.773067 8 H 1.095672 2.160445 3.561965 3.997592 3.898264 9 H 1.095069 2.195420 2.953095 2.878336 3.018069 10 H 1.095257 2.197674 2.936608 2.843456 2.376757 11 H 2.146245 1.097791 2.162180 3.315160 3.359297 12 H 2.153917 1.092588 2.177634 3.342225 3.832892 13 C 3.761946 2.548627 1.529009 2.520856 2.797495 14 H 4.180555 2.760555 2.177003 3.477828 3.809809 15 H 3.731229 2.809118 2.154118 2.791753 2.620396 16 H 4.655799 3.510666 2.180663 2.744520 3.117536 17 Cl 3.912724 2.784377 1.876593 2.715352 3.717727 6 7 8 9 10 6 H 0.000000 7 H 1.771620 0.000000 8 H 3.852505 5.084037 0.000000 9 H 2.355098 3.917755 1.765147 0.000000 10 H 2.893272 3.899529 1.765726 1.771909 0.000000 11 H 3.794030 4.174247 2.450559 3.076881 2.523557 12 H 3.407452 4.186636 2.460259 2.532346 3.082356 13 C 3.481999 2.726689 4.554769 4.322621 3.815150 14 H 4.329753 3.725014 4.784045 4.827697 4.404100 15 H 3.805471 3.107581 4.469350 4.448820 3.501677 16 H 3.743852 2.494196 5.533798 5.070392 4.651587 17 Cl 2.904310 2.866009 4.700004 3.856849 4.518007 11 12 13 14 15 11 H 0.000000 12 H 1.745897 0.000000 13 C 2.472037 3.182374 0.000000 14 H 2.433765 3.116702 1.094127 0.000000 15 H 2.469718 3.671413 1.098038 1.775650 0.000000 16 H 3.557266 4.073523 1.093837 1.776401 1.778054 17 Cl 3.506827 2.605718 2.730056 2.922210 3.724307 16 17 16 H 0.000000 17 Cl 2.898935 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4498611 1.9676113 1.7740565 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.2368527152 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000136 0.000092 -0.000095 Rot= 1.000000 0.000034 0.000011 0.000038 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363065541 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001430 0.001357928 -0.000006569 2 6 -0.000001296 -0.002545098 0.000021550 3 6 -0.000002243 0.002441240 -0.000041251 4 6 0.000012778 -0.001324298 0.000026565 5 1 -0.000005103 -0.000008497 -0.000000520 6 1 -0.000007471 -0.000000120 -0.000009504 7 1 -0.000013024 0.000001967 -0.000001462 8 1 -0.000004266 -0.000010067 0.000006732 9 1 0.000006664 0.000008846 0.000007248 10 1 0.000000205 0.000013586 -0.000008864 11 1 -0.000002596 0.000009805 0.000003742 12 1 0.000003739 0.000002190 -0.000010310 13 6 -0.000004209 0.000023984 -0.000015949 14 1 0.000005927 -0.000004901 0.000001029 15 1 0.000002406 -0.000006098 -0.000001908 16 1 0.000002980 -0.000004571 0.000004768 17 17 0.000004078 0.000044103 0.000024703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545098 RMS 0.000560861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173013 RMS 0.000225336 Search for a local minimum. Step number 7 out of a maximum of 92 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.00D-07 DEPred=-4.12D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.26D-03 DXMaxT set to 6.84D-01 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00325 0.00389 0.00431 0.01206 0.03420 Eigenvalues --- 0.04579 0.05270 0.05459 0.05505 0.05650 Eigenvalues --- 0.05706 0.05737 0.06734 0.07676 0.09285 Eigenvalues --- 0.11931 0.14083 0.15179 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16045 0.16235 0.16572 Eigenvalues --- 0.16998 0.17838 0.18344 0.24571 0.29149 Eigenvalues --- 0.29339 0.29691 0.31787 0.33469 0.33961 Eigenvalues --- 0.34088 0.34201 0.34223 0.34291 0.34430 Eigenvalues --- 0.34485 0.34514 0.34707 0.351391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-9.89094513D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27678 -0.32455 -0.00814 0.06770 -0.01180 Iteration 1 RMS(Cart)= 0.00052198 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89879 -0.00000 -0.00003 0.00003 -0.00000 2.89878 R2 2.07052 0.00000 -0.00002 0.00003 0.00001 2.07053 R3 2.06938 0.00001 -0.00001 0.00004 0.00002 2.06940 R4 2.06973 -0.00001 0.00005 -0.00008 -0.00003 2.06971 R5 2.95363 -0.00001 0.00000 -0.00005 -0.00005 2.95358 R6 2.07452 -0.00001 -0.00007 0.00005 -0.00002 2.07450 R7 2.06469 -0.00000 0.00003 -0.00005 -0.00002 2.06467 R8 2.88991 -0.00002 0.00002 -0.00012 -0.00009 2.88982 R9 2.88941 -0.00001 -0.00004 -0.00007 -0.00011 2.88930 R10 3.54625 0.00005 0.00007 0.00046 0.00053 3.54678 R11 2.07294 0.00001 0.00003 0.00001 0.00004 2.07298 R12 2.06429 0.00000 0.00003 -0.00002 0.00001 2.06430 R13 2.06655 -0.00001 -0.00003 -0.00002 -0.00005 2.06650 R14 2.06760 -0.00000 0.00000 -0.00002 -0.00001 2.06759 R15 2.07499 0.00001 -0.00005 0.00008 0.00003 2.07502 R16 2.06705 0.00000 0.00005 -0.00004 0.00001 2.06706 A1 1.90857 -0.00001 -0.00018 0.00013 -0.00006 1.90851 A2 1.95769 -0.00002 -0.00005 -0.00009 -0.00014 1.95755 A3 1.96067 0.00002 0.00017 -0.00001 0.00016 1.96083 A4 1.87382 0.00001 0.00007 0.00002 0.00009 1.87391 A5 1.87448 -0.00000 0.00004 -0.00004 -0.00000 1.87447 A6 1.88480 -0.00000 -0.00005 -0.00000 -0.00005 1.88475 A7 2.04367 -0.00001 -0.00018 0.00016 -0.00002 2.04365 A8 1.88726 0.00048 0.00009 0.00003 0.00012 1.88738 A9 1.90280 -0.00047 -0.00002 -0.00013 -0.00016 1.90264 A10 1.87470 -0.00001 -0.00000 0.00007 0.00007 1.87477 A11 1.90038 0.00003 0.00013 -0.00014 -0.00001 1.90037 A12 1.84487 -0.00000 -0.00000 0.00001 0.00001 1.84488 A13 2.00757 0.00015 -0.00001 0.00006 0.00005 2.00762 A14 1.93772 0.00003 0.00010 0.00002 0.00012 1.93784 A15 1.88056 0.00000 -0.00006 -0.00005 -0.00011 1.88045 A16 1.93783 -0.00051 0.00008 -0.00002 0.00006 1.93789 A17 1.83753 0.00037 -0.00001 -0.00012 -0.00013 1.83740 A18 1.85222 -0.00001 -0.00013 0.00010 -0.00002 1.85220 A19 1.91831 -0.00001 -0.00016 0.00004 -0.00012 1.91819 A20 1.95279 0.00000 0.00008 -0.00004 0.00003 1.95282 A21 1.92337 -0.00000 0.00006 -0.00007 -0.00001 1.92336 A22 1.89155 0.00000 -0.00005 0.00002 -0.00003 1.89152 A23 1.88635 0.00001 0.00004 -0.00002 0.00002 1.88637 A24 1.88987 0.00001 0.00003 0.00008 0.00011 1.88998 A25 1.93902 0.00001 0.00012 -0.00008 0.00004 1.93906 A26 1.90350 0.00000 -0.00019 0.00019 -0.00000 1.90350 A27 1.94444 0.00001 0.00012 -0.00006 0.00006 1.94450 A28 1.88830 -0.00000 -0.00002 0.00000 -0.00002 1.88827 A29 1.89479 -0.00001 -0.00002 -0.00002 -0.00004 1.89475 A30 1.89241 -0.00000 -0.00002 -0.00002 -0.00004 1.89237 D1 3.12006 0.00024 -0.00108 0.00012 -0.00096 3.11909 D2 1.00096 -0.00012 -0.00102 -0.00011 -0.00114 0.99983 D3 -0.99684 -0.00013 -0.00106 -0.00007 -0.00113 -0.99796 D4 -1.08640 0.00024 -0.00114 0.00017 -0.00097 -1.08738 D5 3.07769 -0.00012 -0.00109 -0.00006 -0.00115 3.07655 D6 1.07989 -0.00013 -0.00112 -0.00001 -0.00114 1.07875 D7 1.04063 0.00024 -0.00112 0.00009 -0.00102 1.03960 D8 -1.07846 -0.00012 -0.00106 -0.00014 -0.00120 -1.07966 D9 -3.07627 -0.00013 -0.00109 -0.00009 -0.00119 -3.07745 D10 -0.00000 -0.00117 -0.00000 0.00000 0.00000 -0.00000 D11 -2.21891 -0.00062 -0.00019 -0.00004 -0.00023 -2.21915 D12 2.04299 -0.00062 -0.00006 -0.00015 -0.00021 2.04278 D13 2.12563 -0.00056 -0.00001 0.00020 0.00020 2.12583 D14 -0.09328 -0.00001 -0.00020 0.00016 -0.00003 -0.09331 D15 -2.11456 -0.00000 -0.00007 0.00006 -0.00001 -2.11457 D16 -2.16752 -0.00056 0.00006 0.00018 0.00024 -2.16728 D17 1.89676 -0.00000 -0.00013 0.00014 0.00000 1.89676 D18 -0.12453 0.00000 -0.00000 0.00003 0.00003 -0.12450 D19 -1.09961 0.00020 -0.00096 -0.00012 -0.00108 -1.10069 D20 1.00275 0.00020 -0.00108 -0.00010 -0.00118 1.00157 D21 3.10643 0.00021 -0.00095 -0.00008 -0.00103 3.10541 D22 1.11925 -0.00008 -0.00076 -0.00006 -0.00082 1.11843 D23 -3.06158 -0.00008 -0.00088 -0.00003 -0.00092 -3.06249 D24 -0.95789 -0.00008 -0.00075 -0.00001 -0.00077 -0.95866 D25 3.11633 -0.00013 -0.00088 -0.00001 -0.00089 3.11545 D26 -1.06450 -0.00014 -0.00099 0.00001 -0.00098 -1.06548 D27 1.03919 -0.00013 -0.00087 0.00003 -0.00083 1.03836 D28 -0.95602 -0.00006 0.00005 0.00004 0.00009 -0.95593 D29 1.12384 -0.00006 -0.00002 0.00011 0.00009 1.12392 D30 -3.07106 -0.00006 -0.00009 0.00016 0.00007 -3.07099 D31 3.07060 0.00012 -0.00008 -0.00005 -0.00013 3.07047 D32 -1.13273 0.00012 -0.00015 0.00002 -0.00013 -1.13286 D33 0.95555 0.00012 -0.00022 0.00008 -0.00014 0.95541 D34 1.08272 -0.00006 -0.00004 0.00004 0.00001 1.08273 D35 -3.12061 -0.00006 -0.00011 0.00011 0.00000 -3.12061 D36 -1.03232 -0.00006 -0.00018 0.00017 -0.00001 -1.03233 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001552 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-4.461390D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.563 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0978 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,13) 1.529 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8766 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.097 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0924 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,15) 1.098 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3531 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1673 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.3382 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3617 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3996 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.991 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0937 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.1323 -DE/DX = 0.0005 ! ! A9 A(1,2,12) 109.0223 -DE/DX = -0.0005 ! ! A10 A(3,2,11) 107.4126 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.8837 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.7032 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0251 -DE/DX = 0.0002 ! ! A14 A(2,3,13) 111.0232 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.7481 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.0293 -DE/DX = -0.0005 ! ! A17 A(4,3,17) 105.2825 -DE/DX = 0.0004 ! ! A18 A(13,3,17) 106.1242 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9112 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8863 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.2007 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3777 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.08 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2817 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0975 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.0627 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.4081 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1914 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5633 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.427 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.766 -DE/DX = 0.0002 ! ! D2 D(8,1,2,11) 57.3511 -DE/DX = -0.0001 ! ! D3 D(8,1,2,12) -57.1146 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -62.2463 -DE/DX = 0.0002 ! ! D5 D(9,1,2,11) 176.3387 -DE/DX = -0.0001 ! ! D6 D(9,1,2,12) 61.873 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 59.6236 -DE/DX = 0.0002 ! ! D8 D(10,1,2,11) -61.7914 -DE/DX = -0.0001 ! ! D9 D(10,1,2,12) -176.2571 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -0.0001 -DE/DX = -0.0012 ! ! D11 D(1,2,3,13) -127.1344 -DE/DX = -0.0006 ! ! D12 D(1,2,3,17) 117.0547 -DE/DX = -0.0006 ! ! D13 D(11,2,3,4) 121.7898 -DE/DX = -0.0006 ! ! D14 D(11,2,3,13) -5.3445 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -121.1554 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -124.1896 -DE/DX = -0.0006 ! ! D17 D(12,2,3,13) 108.6761 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -7.1348 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.003 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) 57.4533 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 177.9855 -DE/DX = 0.0002 ! ! D22 D(13,3,4,5) 64.1282 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -175.4155 -DE/DX = -0.0001 ! ! D24 D(13,3,4,7) -54.8833 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) 178.5526 -DE/DX = -0.0001 ! ! D26 D(17,3,4,6) -60.9911 -DE/DX = -0.0001 ! ! D27 D(17,3,4,7) 59.5411 -DE/DX = -0.0001 ! ! D28 D(2,3,13,14) -54.7757 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 64.3913 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -175.9589 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 175.9323 -DE/DX = 0.0001 ! ! D32 D(4,3,13,15) -64.9008 -DE/DX = 0.0001 ! ! D33 D(4,3,13,16) 54.7491 -DE/DX = 0.0001 ! ! D34 D(17,3,13,14) 62.0354 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -178.7977 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -59.1479 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01178406 RMS(Int)= 0.00788375 Iteration 2 RMS(Cart)= 0.00008516 RMS(Int)= 0.00788359 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00788359 Iteration 1 RMS(Cart)= 0.00789981 RMS(Int)= 0.00527674 Iteration 2 RMS(Cart)= 0.00529650 RMS(Int)= 0.00583001 Iteration 3 RMS(Cart)= 0.00354982 RMS(Int)= 0.00670764 Iteration 4 RMS(Cart)= 0.00237865 RMS(Int)= 0.00744659 Iteration 5 RMS(Cart)= 0.00159366 RMS(Int)= 0.00799018 Iteration 6 RMS(Cart)= 0.00106764 RMS(Int)= 0.00837169 Iteration 7 RMS(Cart)= 0.00071520 RMS(Int)= 0.00863395 Iteration 8 RMS(Cart)= 0.00047909 RMS(Int)= 0.00881235 Iteration 9 RMS(Cart)= 0.00032092 RMS(Int)= 0.00893299 Iteration 10 RMS(Cart)= 0.00021496 RMS(Int)= 0.00901429 Iteration 11 RMS(Cart)= 0.00014399 RMS(Int)= 0.00906896 Iteration 12 RMS(Cart)= 0.00009645 RMS(Int)= 0.00910568 Iteration 13 RMS(Cart)= 0.00006460 RMS(Int)= 0.00913031 Iteration 14 RMS(Cart)= 0.00004327 RMS(Int)= 0.00914683 Iteration 15 RMS(Cart)= 0.00002898 RMS(Int)= 0.00915791 Iteration 16 RMS(Cart)= 0.00001941 RMS(Int)= 0.00916533 Iteration 17 RMS(Cart)= 0.00001300 RMS(Int)= 0.00917030 Iteration 18 RMS(Cart)= 0.00000871 RMS(Int)= 0.00917363 Iteration 19 RMS(Cart)= 0.00000583 RMS(Int)= 0.00917586 Iteration 20 RMS(Cart)= 0.00000391 RMS(Int)= 0.00917736 Iteration 21 RMS(Cart)= 0.00000262 RMS(Int)= 0.00917836 Iteration 22 RMS(Cart)= 0.00000175 RMS(Int)= 0.00917903 Iteration 23 RMS(Cart)= 0.00000117 RMS(Int)= 0.00917948 Iteration 24 RMS(Cart)= 0.00000079 RMS(Int)= 0.00917978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058607 -0.034213 0.004161 2 6 0 -0.003527 0.025417 1.536062 3 6 0 1.411772 -0.001974 2.198726 4 6 0 2.573646 0.035197 1.205058 5 1 0 2.561861 -0.868081 0.582641 6 1 0 2.520236 0.906627 0.548416 7 1 0 3.526990 0.066413 1.739859 8 1 0 -1.104777 -0.049309 -0.321132 9 1 0 0.415661 0.836739 -0.460472 10 1 0 0.421566 -0.934051 -0.395151 11 1 0 -0.552525 -0.854690 1.895466 12 1 0 -0.552280 0.891460 1.913692 13 6 0 1.519854 -1.143882 3.209723 14 1 0 0.717515 -1.090310 3.951673 15 1 0 1.433146 -2.101606 2.679640 16 1 0 2.480104 -1.124187 3.733232 17 17 0 1.614513 1.586105 3.178338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534051 0.000000 3 C 2.641812 1.562992 0.000000 4 C 2.894085 2.598361 1.529284 0.000000 5 H 2.810130 2.878988 2.164389 1.097020 0.000000 6 H 2.798540 2.849799 2.185811 1.092438 1.775526 7 H 3.984882 3.536632 2.165499 1.093550 1.773107 8 H 1.095680 2.160441 3.561593 3.983364 3.864121 9 H 1.095159 2.195475 2.960914 2.841365 2.932690 10 H 1.095319 2.197924 2.928732 2.851589 2.353995 11 H 2.119946 1.097797 2.162765 3.322876 3.379806 12 H 2.178736 1.092595 2.176458 3.317644 3.816485 13 C 3.741461 2.547369 1.528970 2.553309 2.839613 14 H 4.159394 2.756796 2.176991 3.500840 3.847255 15 H 3.695624 2.809988 2.154111 2.835677 2.681975 16 H 4.641021 3.509640 2.180689 2.782911 3.162041 17 Cl 3.937025 2.784039 1.876896 2.686836 3.695692 6 7 8 9 10 6 H 0.000000 7 H 1.771736 0.000000 8 H 3.848460 5.070931 0.000000 9 H 2.334946 3.887830 1.765285 0.000000 10 H 2.946664 3.899084 1.765777 1.772004 0.000000 11 H 3.789279 4.185103 2.422174 3.057574 2.490397 12 H 3.362226 4.165497 2.486913 2.564480 3.100261 13 C 3.505410 2.766570 4.533621 4.314213 3.774305 14 H 4.338169 3.758095 4.760388 4.824071 4.359688 15 H 3.843611 3.157163 4.433691 4.419215 3.441050 16 H 3.777416 2.546967 5.517663 5.068956 4.617064 17 Cl 2.863305 2.834829 4.723919 3.903810 4.532564 11 12 13 14 15 11 H 0.000000 12 H 1.746245 0.000000 13 C 2.470963 3.180574 0.000000 14 H 2.428272 3.113384 1.094124 0.000000 15 H 2.472372 3.672471 1.098063 1.775645 0.000000 16 H 3.556241 4.070493 1.093860 1.776395 1.778067 17 Cl 3.507035 2.603240 2.731808 2.926747 3.725696 16 17 16 H 0.000000 17 Cl 2.898765 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4919029 1.9506996 1.7776498 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3907167454 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.51D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005660 0.015198 0.013443 Rot= 0.999995 -0.001461 -0.001560 0.002466 Ang= -0.37 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362278394 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000675 0.005371997 -0.000404976 2 6 -0.000876548 -0.008006290 0.000675054 3 6 -0.001375778 0.007319938 -0.001554113 4 6 0.001265386 -0.006345402 0.001068785 5 1 0.000480475 -0.000074020 -0.000250418 6 1 -0.000462691 -0.000167300 0.000579615 7 1 0.000136366 -0.000104528 -0.000106650 8 1 -0.000004722 0.000014920 0.000048207 9 1 -0.000167809 -0.000197408 -0.000670036 10 1 -0.000034546 0.000019883 0.000577574 11 1 -0.000062148 0.000602380 0.002836920 12 1 -0.000299121 0.000555238 -0.002762055 13 6 0.002755440 0.000004269 -0.002108887 14 1 0.000019033 0.000418719 -0.000415208 15 1 0.000012149 -0.000102534 -0.000021623 16 1 0.000132396 -0.000145952 0.000014382 17 17 -0.001517209 0.000836089 0.002493428 ------------------------------------------------------------------- Cartesian Forces: Max 0.008006290 RMS 0.002147109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005847543 RMS 0.001349587 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00325 0.00389 0.00432 0.01217 0.03359 Eigenvalues --- 0.04613 0.05271 0.05459 0.05504 0.05651 Eigenvalues --- 0.05707 0.05737 0.06882 0.07582 0.09278 Eigenvalues --- 0.11943 0.14056 0.15164 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16044 0.16240 0.16565 Eigenvalues --- 0.17011 0.17884 0.18339 0.24595 0.29153 Eigenvalues --- 0.29337 0.29691 0.31765 0.33472 0.33961 Eigenvalues --- 0.34088 0.34201 0.34223 0.34291 0.34430 Eigenvalues --- 0.34485 0.34514 0.34707 0.351301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.18243294D-03 EMin= 3.25235991D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03424429 RMS(Int)= 0.00069119 Iteration 2 RMS(Cart)= 0.00083445 RMS(Int)= 0.00015855 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015855 Iteration 1 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000849 Iteration 4 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000942 Iteration 5 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001011 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001059 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89894 0.00026 0.00000 0.00031 0.00031 2.89924 R2 2.07053 -0.00001 0.00000 -0.00017 -0.00017 2.07037 R3 2.06955 0.00006 0.00000 0.00025 0.00025 2.06980 R4 2.06985 -0.00024 0.00000 -0.00014 -0.00014 2.06971 R5 2.95363 0.00115 0.00000 0.00754 0.00754 2.96116 R6 2.07454 0.00048 0.00000 0.00049 0.00049 2.07503 R7 2.06470 -0.00036 0.00000 -0.00080 -0.00080 2.06390 R8 2.88993 0.00008 0.00000 0.00260 0.00260 2.89253 R9 2.88934 -0.00160 0.00000 -0.00220 -0.00220 2.88713 R10 3.54682 0.00185 0.00000 -0.00806 -0.00806 3.53876 R11 2.07307 0.00020 0.00000 -0.00007 -0.00007 2.07299 R12 2.06441 -0.00046 0.00000 -0.00065 -0.00065 2.06376 R13 2.06651 0.00006 0.00000 0.00035 0.00035 2.06686 R14 2.06759 -0.00027 0.00000 -0.00035 -0.00035 2.06724 R15 2.07504 0.00010 0.00000 -0.00080 -0.00080 2.07424 R16 2.06710 0.00012 0.00000 0.00102 0.00102 2.06811 A1 1.90847 -0.00013 0.00000 -0.00281 -0.00281 1.90565 A2 1.95757 0.00124 0.00000 0.00748 0.00748 1.96505 A3 1.96086 -0.00098 0.00000 -0.00410 -0.00410 1.95675 A4 1.87391 -0.00038 0.00000 0.00037 0.00037 1.87427 A5 1.87447 0.00031 0.00000 -0.00023 -0.00025 1.87422 A6 1.88475 -0.00009 0.00000 -0.00080 -0.00079 1.88396 A7 2.04340 0.00078 0.00000 0.00017 -0.00018 2.04322 A8 1.85231 0.00283 0.00000 0.03572 0.03572 1.88803 A9 1.93684 -0.00335 0.00000 -0.03611 -0.03606 1.90077 A10 1.87547 -0.00165 0.00000 0.00234 0.00199 1.87746 A11 1.89879 0.00143 0.00000 0.00050 0.00010 1.89889 A12 1.84538 -0.00004 0.00000 -0.00023 0.00015 1.84553 A13 1.99550 0.00274 0.00000 0.01050 0.00992 2.00542 A14 1.93632 0.00194 0.00000 -0.00297 -0.00313 1.93319 A15 1.87997 -0.00181 0.00000 0.00245 0.00210 1.88207 A16 1.97587 -0.00585 0.00000 -0.03830 -0.03816 1.93771 A17 1.80956 0.00295 0.00000 0.03265 0.03253 1.84209 A18 1.85373 0.00006 0.00000 -0.00024 0.00014 1.85387 A19 1.91822 0.00085 0.00000 0.00485 0.00485 1.92308 A20 1.95282 -0.00105 0.00000 -0.00616 -0.00615 1.94667 A21 1.92332 0.00026 0.00000 0.00107 0.00107 1.92439 A22 1.89152 0.00011 0.00000 0.00070 0.00071 1.89223 A23 1.88635 -0.00043 0.00000 -0.00051 -0.00052 1.88583 A24 1.89000 0.00027 0.00000 0.00013 0.00013 1.89012 A25 1.93905 -0.00081 0.00000 -0.00442 -0.00442 1.93463 A26 1.90351 0.00014 0.00000 -0.00029 -0.00030 1.90322 A27 1.94450 0.00027 0.00000 0.00280 0.00280 1.94730 A28 1.88826 0.00026 0.00000 0.00122 0.00122 1.88948 A29 1.89475 0.00027 0.00000 0.00062 0.00062 1.89538 A30 1.89237 -0.00012 0.00000 0.00014 0.00014 1.89251 D1 3.10104 0.00012 0.00000 0.01524 0.01521 3.11625 D2 1.00830 -0.00038 0.00000 -0.01488 -0.01509 0.99321 D3 -0.98839 -0.00026 0.00000 -0.01659 -0.01634 -1.00473 D4 -1.10545 0.00034 0.00000 0.01853 0.01850 -1.08695 D5 3.08500 -0.00016 0.00000 -0.01159 -0.01180 3.07320 D6 1.08831 -0.00003 0.00000 -0.01329 -0.01305 1.07526 D7 1.02158 0.00043 0.00000 0.01999 0.01995 1.04153 D8 -1.07116 -0.00007 0.00000 -0.01013 -0.01034 -1.08151 D9 -3.06785 0.00005 0.00000 -0.01183 -0.01160 -3.07945 D10 0.08726 -0.00479 0.00000 0.00000 -0.00000 0.08726 D11 -2.17307 -0.00073 0.00000 0.04718 0.04732 -2.12576 D12 2.08812 -0.00079 0.00000 0.04766 0.04762 2.13574 D13 2.16768 -0.00187 0.00000 0.04817 0.04812 2.21579 D14 -0.09266 0.00219 0.00000 0.09535 0.09543 0.00277 D15 -2.11466 0.00212 0.00000 0.09582 0.09574 -2.01892 D16 -2.12527 -0.00205 0.00000 0.04935 0.04937 -2.07591 D17 1.89757 0.00201 0.00000 0.09653 0.09668 1.99426 D18 -0.12442 0.00194 0.00000 0.09700 0.09699 -0.02743 D19 -1.11626 0.00044 0.00000 0.01425 0.01436 -1.10190 D20 0.98603 0.00046 0.00000 0.01438 0.01449 1.00052 D21 3.08987 0.00028 0.00000 0.01119 0.01130 3.10117 D22 1.12423 0.00031 0.00000 -0.01558 -0.01542 1.10881 D23 -3.05667 0.00034 0.00000 -0.01544 -0.01529 -3.07195 D24 -0.95283 0.00015 0.00000 -0.01864 -0.01848 -0.97131 D25 3.12515 -0.00061 0.00000 -0.01461 -0.01487 3.11028 D26 -1.05574 -0.00059 0.00000 -0.01447 -0.01474 -1.07049 D27 1.04810 -0.00077 0.00000 -0.01767 -0.01793 1.03016 D28 -0.95111 0.00052 0.00000 -0.01536 -0.01518 -0.96629 D29 1.12873 0.00044 0.00000 -0.01674 -0.01656 1.11218 D30 -3.06617 0.00055 0.00000 -0.01502 -0.01483 -3.08101 D31 3.06136 0.00005 0.00000 0.00569 0.00559 3.06695 D32 -1.14198 -0.00003 0.00000 0.00431 0.00421 -1.13777 D33 0.94630 0.00008 0.00000 0.00604 0.00594 0.95223 D34 1.08707 -0.00059 0.00000 -0.01413 -0.01422 1.07285 D35 -3.11627 -0.00068 0.00000 -0.01551 -0.01560 -3.13187 D36 -1.02800 -0.00057 0.00000 -0.01379 -0.01387 -1.04187 Item Value Threshold Converged? Maximum Force 0.003756 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.100771 0.001800 NO RMS Displacement 0.034193 0.001200 NO Predicted change in Energy=-6.277716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065279 -0.050594 0.006615 2 6 0 -0.011471 0.035259 1.537478 3 6 0 1.406996 0.018964 2.203146 4 6 0 2.580382 0.038705 1.220450 5 1 0 2.570548 -0.866561 0.600963 6 1 0 2.536667 0.908340 0.561291 7 1 0 3.529106 0.067152 1.763932 8 1 0 -1.111922 -0.055241 -0.317171 9 1 0 0.424085 0.799967 -0.479932 10 1 0 0.398294 -0.968059 -0.371428 11 1 0 -0.580072 -0.809607 1.948119 12 1 0 -0.541459 0.933978 1.860366 13 6 0 1.532164 -1.146650 3.182872 14 1 0 0.734034 -1.114374 3.930300 15 1 0 1.446928 -2.090615 2.629269 16 1 0 2.496123 -1.135126 3.700903 17 17 0 1.580025 1.580118 3.222757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534213 0.000000 3 C 2.645219 1.566980 0.000000 4 C 2.912197 2.611172 1.530659 0.000000 5 H 2.822522 2.890875 2.169101 1.096981 0.000000 6 H 2.827957 2.864998 2.182392 1.092093 1.775668 7 H 4.002703 3.547954 2.167621 1.093736 1.772893 8 H 1.095592 2.158450 3.564050 4.000777 3.880953 9 H 1.095290 2.201007 2.962261 2.849638 2.924543 10 H 1.095243 2.195103 2.936005 2.882561 2.382128 11 H 2.147219 1.098058 2.167950 3.352253 3.427021 12 H 2.152329 1.092171 2.179730 3.310120 3.809543 13 C 3.720453 2.546966 1.527804 2.520898 2.796952 14 H 4.143167 2.757359 2.172646 3.475899 3.810338 15 H 3.650585 2.799692 2.152557 2.793473 2.621995 16 H 4.624365 3.512582 2.182062 2.745473 3.112441 17 Cl 3.963561 2.785608 1.872631 2.717701 3.720373 6 7 8 9 10 6 H 0.000000 7 H 1.771688 0.000000 8 H 3.874582 5.087742 0.000000 9 H 2.357730 3.900397 1.765557 0.000000 10 H 2.993907 3.928538 1.765483 1.771540 0.000000 11 H 3.819515 4.205707 2.446114 3.081313 2.522420 12 H 3.341124 4.162954 2.458790 2.535198 3.079250 13 C 3.479181 2.733950 4.520251 4.293401 3.735050 14 H 4.323318 3.728482 4.750824 4.817771 4.317289 15 H 3.802341 3.120935 4.401360 4.366785 3.371046 16 H 3.746273 2.502875 5.507182 5.051466 4.583958 17 Cl 2.906862 2.866383 4.738362 3.956607 4.561563 11 12 13 14 15 11 H 0.000000 12 H 1.746219 0.000000 13 C 2.469768 3.221482 0.000000 14 H 2.397665 3.179191 1.093938 0.000000 15 H 2.492724 3.700413 1.097638 1.775934 0.000000 16 H 3.555445 4.110434 1.094397 1.777079 1.778248 17 Cl 3.464319 2.602749 2.727480 2.911462 3.720783 16 17 16 H 0.000000 17 Cl 2.905239 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5065262 1.9391605 1.7658353 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.0989422526 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001775 0.012656 0.008954 Rot= 0.999978 -0.004404 0.001964 -0.004465 Ang= -0.75 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.362900933 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131303 0.000079162 -0.000000666 2 6 0.001008445 -0.000988397 0.000629431 3 6 -0.000915793 0.000574846 -0.001698676 4 6 -0.000412472 -0.000302453 0.000455119 5 1 -0.000384045 0.000153945 0.000257617 6 1 0.000396363 0.000220486 -0.000423418 7 1 -0.000164491 0.000064134 0.000072603 8 1 -0.000025941 -0.000023366 -0.000186383 9 1 -0.000033387 -0.000061453 0.000617915 10 1 0.000005793 -0.000127564 -0.000392562 11 1 0.000212725 0.000494014 0.000073912 12 1 -0.000091691 0.000411870 -0.000205970 13 6 0.000414526 -0.000097924 0.000555332 14 1 0.000096849 -0.000350235 0.000248558 15 1 -0.000052477 -0.000296564 -0.000048336 16 1 -0.000220546 0.000038018 -0.000219153 17 17 0.000034837 0.000211481 0.000264676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698676 RMS 0.000436003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323761 RMS 0.000332247 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.23D-04 DEPred=-6.28D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.1498D+00 7.1866D-01 Trust test= 9.92D-01 RLast= 2.40D-01 DXMaxT set to 7.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00389 0.00430 0.01146 0.03437 Eigenvalues --- 0.04574 0.05251 0.05485 0.05509 0.05670 Eigenvalues --- 0.05722 0.05753 0.06781 0.07651 0.09280 Eigenvalues --- 0.11667 0.14006 0.15158 0.15999 0.16001 Eigenvalues --- 0.16012 0.16027 0.16111 0.16438 0.16735 Eigenvalues --- 0.17053 0.17949 0.18080 0.24567 0.29145 Eigenvalues --- 0.29359 0.29694 0.32659 0.33482 0.33992 Eigenvalues --- 0.34096 0.34201 0.34226 0.34371 0.34440 Eigenvalues --- 0.34490 0.34517 0.34705 0.357101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.83210338D-05 EMin= 3.25908930D-03 Quartic linear search produced a step of 0.06109. Iteration 1 RMS(Cart)= 0.00767802 RMS(Int)= 0.00003751 Iteration 2 RMS(Cart)= 0.00004135 RMS(Int)= 0.00001411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001411 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89924 -0.00003 0.00002 -0.00005 -0.00003 2.89921 R2 2.07037 0.00008 -0.00001 0.00022 0.00021 2.07058 R3 2.06980 -0.00034 0.00002 -0.00114 -0.00112 2.06867 R4 2.06971 0.00025 -0.00001 0.00077 0.00076 2.07047 R5 2.96116 -0.00132 0.00046 -0.00421 -0.00375 2.95741 R6 2.07503 -0.00046 0.00003 -0.00154 -0.00151 2.07352 R7 2.06390 0.00032 -0.00005 0.00113 0.00108 2.06499 R8 2.89253 -0.00066 0.00016 -0.00195 -0.00179 2.89074 R9 2.88713 0.00090 -0.00013 0.00337 0.00324 2.89037 R10 3.53876 0.00032 -0.00049 0.00008 -0.00042 3.53834 R11 2.07299 -0.00027 -0.00000 -0.00095 -0.00096 2.07204 R12 2.06376 0.00041 -0.00004 0.00124 0.00120 2.06496 R13 2.06686 -0.00010 0.00002 -0.00027 -0.00025 2.06662 R14 2.06724 0.00009 -0.00002 0.00031 0.00029 2.06753 R15 2.07424 0.00028 -0.00005 0.00078 0.00073 2.07497 R16 2.06811 -0.00030 0.00006 -0.00087 -0.00081 2.06730 A1 1.90565 0.00030 -0.00017 0.00222 0.00204 1.90769 A2 1.96505 -0.00092 0.00046 -0.00698 -0.00652 1.95853 A3 1.95675 0.00061 -0.00025 0.00479 0.00454 1.96129 A4 1.87427 0.00019 0.00002 0.00006 0.00008 1.87435 A5 1.87422 -0.00029 -0.00002 -0.00036 -0.00039 1.87383 A6 1.88396 0.00012 -0.00005 0.00034 0.00030 1.88427 A7 2.04322 -0.00051 -0.00001 -0.00182 -0.00187 2.04136 A8 1.88803 0.00040 0.00218 0.00440 0.00659 1.89461 A9 1.90077 -0.00011 -0.00220 -0.00388 -0.00609 1.89468 A10 1.87746 0.00008 0.00012 0.00220 0.00230 1.87976 A11 1.89889 0.00024 0.00001 -0.00124 -0.00128 1.89761 A12 1.84553 -0.00006 0.00001 0.00071 0.00076 1.84629 A13 2.00542 -0.00013 0.00061 -0.00088 -0.00032 2.00510 A14 1.93319 0.00048 -0.00019 0.00188 0.00166 1.93485 A15 1.88207 -0.00002 0.00013 0.00222 0.00233 1.88440 A16 1.93771 -0.00047 -0.00233 -0.00425 -0.00658 1.93113 A17 1.84209 0.00021 0.00199 0.00124 0.00322 1.84531 A18 1.85387 -0.00007 0.00001 0.00007 0.00011 1.85398 A19 1.92308 -0.00066 0.00030 -0.00493 -0.00463 1.91844 A20 1.94667 0.00081 -0.00038 0.00612 0.00575 1.95242 A21 1.92439 -0.00024 0.00007 -0.00150 -0.00144 1.92295 A22 1.89223 -0.00005 0.00004 -0.00012 -0.00007 1.89216 A23 1.88583 0.00034 -0.00003 0.00115 0.00111 1.88694 A24 1.89012 -0.00021 0.00001 -0.00076 -0.00075 1.88938 A25 1.93463 0.00065 -0.00027 0.00497 0.00470 1.93933 A26 1.90322 0.00007 -0.00002 0.00016 0.00014 1.90336 A27 1.94730 -0.00027 0.00017 -0.00219 -0.00202 1.94528 A28 1.88948 -0.00029 0.00007 -0.00119 -0.00112 1.88837 A29 1.89538 -0.00018 0.00004 -0.00091 -0.00087 1.89450 A30 1.89251 -0.00000 0.00001 -0.00095 -0.00095 1.89156 D1 3.11625 0.00019 0.00093 0.00668 0.00760 3.12385 D2 0.99321 0.00013 -0.00092 0.00150 0.00056 0.99378 D3 -1.00473 0.00004 -0.00100 0.00035 -0.00062 -1.00535 D4 -1.08695 0.00005 0.00113 0.00384 0.00496 -1.08199 D5 3.07320 -0.00001 -0.00072 -0.00134 -0.00208 3.07112 D6 1.07526 -0.00010 -0.00080 -0.00249 -0.00326 1.07200 D7 1.04153 -0.00002 0.00122 0.00270 0.00390 1.04543 D8 -1.08151 -0.00008 -0.00063 -0.00248 -0.00314 -1.08465 D9 -3.07945 -0.00017 -0.00071 -0.00363 -0.00432 -3.08377 D10 0.08726 -0.00034 -0.00000 0.00000 0.00000 0.08726 D11 -2.12576 -0.00000 0.00289 0.00495 0.00785 -2.11791 D12 2.13574 -0.00016 0.00291 0.00257 0.00547 2.14121 D13 2.21579 -0.00010 0.00294 0.00631 0.00925 2.22504 D14 0.00277 0.00023 0.00583 0.01126 0.01710 0.01987 D15 -2.01892 0.00007 0.00585 0.00888 0.01472 -2.00420 D16 -2.07591 -0.00001 0.00302 0.00766 0.01068 -2.06523 D17 1.99426 0.00033 0.00591 0.01261 0.01853 2.01279 D18 -0.02743 0.00016 0.00592 0.01023 0.01615 -0.01128 D19 -1.10190 -0.00007 0.00088 0.00680 0.00768 -1.09422 D20 1.00052 -0.00004 0.00089 0.00735 0.00824 1.00876 D21 3.10117 0.00007 0.00069 0.00942 0.01011 3.11128 D22 1.10881 0.00008 -0.00094 0.00498 0.00405 1.11287 D23 -3.07195 0.00010 -0.00093 0.00553 0.00461 -3.06735 D24 -0.97131 0.00022 -0.00113 0.00760 0.00648 -0.96482 D25 3.11028 -0.00011 -0.00091 0.00369 0.00277 3.11305 D26 -1.07049 -0.00009 -0.00090 0.00424 0.00332 -1.06716 D27 1.03016 0.00003 -0.00110 0.00631 0.00519 1.03536 D28 -0.96629 -0.00015 -0.00093 -0.00941 -0.01033 -0.97662 D29 1.11218 -0.00006 -0.00101 -0.00775 -0.00875 1.10343 D30 -3.08101 -0.00019 -0.00091 -0.01020 -0.01109 -3.09210 D31 3.06695 0.00001 0.00034 -0.00635 -0.00601 3.06094 D32 -1.13777 0.00009 0.00026 -0.00468 -0.00443 -1.14220 D33 0.95223 -0.00003 0.00036 -0.00713 -0.00677 0.94546 D34 1.07285 0.00003 -0.00087 -0.00576 -0.00664 1.06622 D35 -3.13187 0.00011 -0.00095 -0.00410 -0.00506 -3.13692 D36 -1.04187 -0.00001 -0.00085 -0.00654 -0.00739 -1.04926 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.022593 0.001800 NO RMS Displacement 0.007687 0.001200 NO Predicted change in Energy=-3.122274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062964 -0.055389 0.007028 2 6 0 -0.013400 0.035212 1.537743 3 6 0 1.402736 0.022772 2.203785 4 6 0 2.575875 0.041110 1.222243 5 1 0 2.558859 -0.863486 0.602830 6 1 0 2.541138 0.911700 0.562754 7 1 0 3.523618 0.062041 1.767515 8 1 0 -1.108042 -0.054798 -0.322182 9 1 0 0.432161 0.794141 -0.474126 10 1 0 0.398565 -0.974147 -0.371539 11 1 0 -0.586084 -0.802201 1.955781 12 1 0 -0.539872 0.940505 1.849766 13 6 0 1.534973 -1.146876 3.180447 14 1 0 0.744631 -1.120293 3.936549 15 1 0 1.446240 -2.089714 2.624709 16 1 0 2.503516 -1.136060 3.688947 17 17 0 1.573199 1.581138 3.227680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534195 0.000000 3 C 2.641993 1.564995 0.000000 4 C 2.906808 2.608433 1.529712 0.000000 5 H 2.807483 2.880666 2.164516 1.096474 0.000000 6 H 2.832921 2.871323 2.186123 1.092730 1.775727 7 H 3.997083 3.544574 2.165644 1.093606 1.773090 8 H 1.095705 2.160015 3.562378 3.995710 3.867272 9 H 1.094696 2.195931 2.950972 2.835531 2.903517 10 H 1.095645 2.198608 2.938452 2.882979 2.372449 11 H 2.151515 1.097261 2.167369 3.353690 3.424164 12 H 2.148239 1.092743 2.177450 3.303116 3.796231 13 C 3.716898 2.548188 1.529519 2.515820 2.787967 14 H 4.150586 2.768406 2.177652 3.474157 3.804084 15 H 3.642586 2.797741 2.154452 2.789874 2.613341 16 H 4.616405 3.512039 2.181814 2.734153 3.098625 17 Cl 3.965835 2.786229 1.872411 2.720078 3.719886 6 7 8 9 10 6 H 0.000000 7 H 1.771619 0.000000 8 H 3.877338 5.082594 0.000000 9 H 2.353025 3.888191 1.765222 0.000000 10 H 3.003321 3.926218 1.765645 1.771579 0.000000 11 H 3.828510 4.203808 2.453603 3.080515 2.532887 12 H 3.339139 4.158174 2.455770 2.523241 3.079083 13 C 3.478853 2.722603 4.521789 4.282481 3.733344 14 H 4.328847 3.718251 4.764920 4.818376 4.324435 15 H 3.802492 3.111323 4.398797 4.352902 3.364464 16 H 3.737354 2.483537 5.504692 5.034617 4.576525 17 Cl 2.913225 2.871214 4.739923 3.952810 4.567672 11 12 13 14 15 11 H 0.000000 12 H 1.746540 0.000000 13 C 2.473355 3.229992 0.000000 14 H 2.407369 3.201796 1.094092 0.000000 15 H 2.497097 3.705051 1.098026 1.775656 0.000000 16 H 3.558223 4.117878 1.093968 1.776297 1.777608 17 Cl 3.458401 2.602715 2.728691 2.913203 3.722210 16 17 16 H 0.000000 17 Cl 2.908852 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5119906 1.9395493 1.7645988 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1392314064 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.55D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000708 -0.000888 0.000649 Rot= 0.999999 -0.000359 0.000356 -0.000947 Ang= -0.12 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.362934885 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019284 -0.000388366 -0.000052057 2 6 0.000436504 0.000469113 0.000424583 3 6 -0.000416016 -0.000535785 -0.000679726 4 6 -0.000000939 0.000280978 0.000187992 5 1 -0.000034058 -0.000000911 -0.000016477 6 1 0.000090822 -0.000024157 -0.000051762 7 1 -0.000001142 0.000059996 -0.000018436 8 1 0.000014152 -0.000033294 -0.000016719 9 1 0.000045094 0.000069758 0.000098610 10 1 -0.000064613 0.000031989 -0.000083586 11 1 -0.000007577 0.000078167 0.000006672 12 1 -0.000093682 -0.000000211 -0.000041799 13 6 0.000054432 -0.000049144 0.000208529 14 1 -0.000013222 -0.000028206 -0.000034065 15 1 -0.000023215 -0.000036803 -0.000025593 16 1 -0.000005063 0.000041307 -0.000005372 17 17 0.000037807 0.000065571 0.000099206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679726 RMS 0.000193833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423270 RMS 0.000080223 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.40D-05 DEPred=-3.12D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 1.2086D+00 1.5814D-01 Trust test= 1.09D+00 RLast= 5.27D-02 DXMaxT set to 7.19D-01 ITU= 1 1 0 Eigenvalues --- 0.00326 0.00393 0.00441 0.01184 0.03426 Eigenvalues --- 0.04576 0.05260 0.05458 0.05497 0.05658 Eigenvalues --- 0.05723 0.05764 0.06673 0.07599 0.09223 Eigenvalues --- 0.11393 0.13954 0.15249 0.15559 0.16001 Eigenvalues --- 0.16010 0.16020 0.16144 0.16228 0.16450 Eigenvalues --- 0.16969 0.17975 0.18151 0.24586 0.29243 Eigenvalues --- 0.29311 0.29578 0.31930 0.33476 0.33959 Eigenvalues --- 0.34111 0.34202 0.34218 0.34381 0.34478 Eigenvalues --- 0.34503 0.34522 0.34703 0.353551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.45573341D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97323 0.02677 Iteration 1 RMS(Cart)= 0.00136515 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89921 0.00007 0.00000 0.00028 0.00028 2.89949 R2 2.07058 -0.00001 -0.00001 -0.00002 -0.00002 2.07056 R3 2.06867 0.00003 0.00003 0.00003 0.00006 2.06873 R4 2.07047 -0.00002 -0.00002 -0.00003 -0.00005 2.07042 R5 2.95741 -0.00042 0.00010 -0.00207 -0.00197 2.95545 R6 2.07352 -0.00005 0.00004 -0.00019 -0.00015 2.07337 R7 2.06499 0.00003 -0.00003 0.00012 0.00009 2.06508 R8 2.89074 -0.00002 0.00005 -0.00035 -0.00031 2.89043 R9 2.89037 0.00015 -0.00009 0.00059 0.00050 2.89088 R10 3.53834 0.00011 0.00001 0.00173 0.00174 3.54009 R11 2.07204 0.00001 0.00003 0.00001 0.00003 2.07207 R12 2.06496 0.00001 -0.00003 0.00007 0.00004 2.06500 R13 2.06662 -0.00001 0.00001 -0.00004 -0.00004 2.06658 R14 2.06753 -0.00001 -0.00001 -0.00004 -0.00005 2.06749 R15 2.07497 0.00005 -0.00002 0.00025 0.00023 2.07520 R16 2.06730 -0.00001 0.00002 -0.00012 -0.00010 2.06720 A1 1.90769 0.00004 -0.00005 0.00040 0.00035 1.90804 A2 1.95853 -0.00021 0.00017 -0.00179 -0.00161 1.95692 A3 1.96129 0.00018 -0.00012 0.00137 0.00125 1.96254 A4 1.87435 0.00007 -0.00000 0.00020 0.00020 1.87455 A5 1.87383 -0.00009 0.00001 -0.00039 -0.00038 1.87345 A6 1.88427 0.00002 -0.00001 0.00020 0.00020 1.88446 A7 2.04136 -0.00006 0.00005 -0.00035 -0.00030 2.04106 A8 1.89461 -0.00004 -0.00018 0.00093 0.00075 1.89537 A9 1.89468 0.00003 0.00016 -0.00113 -0.00097 1.89372 A10 1.87976 0.00002 -0.00006 0.00045 0.00039 1.88014 A11 1.89761 0.00008 0.00003 0.00051 0.00054 1.89815 A12 1.84629 -0.00004 -0.00002 -0.00041 -0.00043 1.84586 A13 2.00510 0.00012 0.00001 0.00157 0.00158 2.00668 A14 1.93485 -0.00005 -0.00004 0.00015 0.00010 1.93495 A15 1.88440 -0.00001 -0.00006 -0.00017 -0.00023 1.88417 A16 1.93113 0.00004 0.00018 -0.00051 -0.00034 1.93079 A17 1.84531 -0.00010 -0.00009 -0.00025 -0.00033 1.84498 A18 1.85398 -0.00001 -0.00000 -0.00101 -0.00101 1.85297 A19 1.91844 -0.00006 0.00012 -0.00061 -0.00048 1.91796 A20 1.95242 0.00015 -0.00015 0.00131 0.00116 1.95357 A21 1.92295 0.00000 0.00004 -0.00002 0.00002 1.92297 A22 1.89216 -0.00005 0.00000 -0.00043 -0.00043 1.89173 A23 1.88694 0.00003 -0.00003 0.00029 0.00026 1.88720 A24 1.88938 -0.00008 0.00002 -0.00058 -0.00056 1.88881 A25 1.93933 0.00001 -0.00013 0.00028 0.00015 1.93948 A26 1.90336 -0.00000 -0.00000 -0.00000 -0.00001 1.90335 A27 1.94528 -0.00004 0.00005 -0.00037 -0.00031 1.94497 A28 1.88837 -0.00002 0.00003 -0.00035 -0.00032 1.88804 A29 1.89450 0.00002 0.00002 0.00021 0.00024 1.89474 A30 1.89156 0.00003 0.00003 0.00023 0.00025 1.89182 D1 3.12385 -0.00003 -0.00020 0.00207 0.00187 3.12572 D2 0.99378 0.00002 -0.00002 0.00097 0.00096 0.99473 D3 -1.00535 0.00007 0.00002 0.00156 0.00158 -1.00377 D4 -1.08199 -0.00006 -0.00013 0.00147 0.00134 -1.08065 D5 3.07112 -0.00001 0.00006 0.00037 0.00043 3.07155 D6 1.07200 0.00004 0.00009 0.00096 0.00105 1.07304 D7 1.04543 -0.00005 -0.00010 0.00143 0.00132 1.04675 D8 -1.08465 -0.00000 0.00008 0.00033 0.00041 -1.08423 D9 -3.08377 0.00004 0.00012 0.00092 0.00103 -3.08274 D10 0.08726 0.00017 -0.00000 0.00000 0.00000 0.08726 D11 -2.11791 0.00006 -0.00021 -0.00070 -0.00091 -2.11881 D12 2.14121 0.00011 -0.00015 0.00053 0.00038 2.14159 D13 2.22504 0.00009 -0.00025 0.00135 0.00110 2.22614 D14 0.01987 -0.00001 -0.00046 0.00065 0.00019 0.02007 D15 -2.00420 0.00003 -0.00039 0.00188 0.00148 -2.00271 D16 -2.06523 0.00010 -0.00029 0.00135 0.00107 -2.06416 D17 2.01279 -0.00000 -0.00050 0.00065 0.00016 2.01295 D18 -0.01128 0.00004 -0.00043 0.00188 0.00145 -0.00983 D19 -1.09422 -0.00003 -0.00021 -0.00130 -0.00151 -1.09573 D20 1.00876 -0.00003 -0.00022 -0.00139 -0.00161 1.00714 D21 3.11128 -0.00003 -0.00027 -0.00127 -0.00154 3.10974 D22 1.11287 0.00003 -0.00011 -0.00027 -0.00038 1.11249 D23 -3.06735 0.00003 -0.00012 -0.00036 -0.00048 -3.06783 D24 -0.96482 0.00003 -0.00017 -0.00024 -0.00041 -0.96523 D25 3.11305 -0.00001 -0.00007 -0.00183 -0.00191 3.11114 D26 -1.06716 -0.00002 -0.00009 -0.00192 -0.00201 -1.06917 D27 1.03536 -0.00002 -0.00014 -0.00180 -0.00194 1.03342 D28 -0.97662 0.00008 0.00028 0.00268 0.00296 -0.97366 D29 1.10343 0.00007 0.00023 0.00241 0.00265 1.10607 D30 -3.09210 0.00008 0.00030 0.00247 0.00276 -3.08933 D31 3.06094 -0.00007 0.00016 0.00088 0.00105 3.06199 D32 -1.14220 -0.00008 0.00012 0.00062 0.00074 -1.14146 D33 0.94546 -0.00007 0.00018 0.00067 0.00085 0.94631 D34 1.06622 0.00003 0.00018 0.00197 0.00215 1.06837 D35 -3.13692 0.00002 0.00014 0.00171 0.00184 -3.13508 D36 -1.04926 0.00003 0.00020 0.00176 0.00196 -1.04730 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004098 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-1.728715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063523 -0.055519 0.007204 2 6 0 -0.013333 0.034801 1.538063 3 6 0 1.402334 0.022348 2.202657 4 6 0 2.576200 0.040946 1.222241 5 1 0 2.560222 -0.864435 0.603919 6 1 0 2.542165 0.910445 0.561242 7 1 0 3.523432 0.063396 1.768301 8 1 0 -1.108572 -0.053061 -0.322050 9 1 0 0.432893 0.794164 -0.472417 10 1 0 0.396459 -0.974373 -0.372929 11 1 0 -0.586330 -0.801890 1.956903 12 1 0 -0.539738 0.940407 1.849464 13 6 0 1.535082 -1.146895 3.180151 14 1 0 0.743655 -1.121460 3.935121 15 1 0 1.448409 -2.090198 2.624637 16 1 0 2.502969 -1.134100 3.689745 17 17 0 1.572824 1.581080 3.227678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534343 0.000000 3 C 2.640988 1.563955 0.000000 4 C 2.907535 2.608728 1.529550 0.000000 5 H 2.809707 2.881742 2.164036 1.096491 0.000000 6 H 2.833665 2.872543 2.186819 1.092752 1.775485 7 H 3.997731 3.544366 2.165504 1.093588 1.773254 8 H 1.095693 2.160391 3.561529 3.996401 3.869858 9 H 1.094726 2.194944 2.948141 2.834249 2.904304 10 H 1.095617 2.199603 2.939198 2.885604 2.376592 11 H 2.152145 1.097181 2.166691 3.354355 3.425679 12 H 2.147691 1.092793 2.176976 3.303258 3.797183 13 C 3.716751 2.547636 1.529786 2.515612 2.787054 14 H 4.149253 2.766922 2.177977 3.474064 3.803010 15 H 3.643736 2.798741 2.154771 2.789337 2.611882 16 H 4.616420 3.511103 2.181788 2.733985 3.098116 17 Cl 3.965797 2.785978 1.873334 2.720396 3.720163 6 7 8 9 10 6 H 0.000000 7 H 1.771262 0.000000 8 H 3.877684 5.083168 0.000000 9 H 2.351808 3.886678 1.765365 0.000000 10 H 3.004874 3.929350 1.765368 1.771707 0.000000 11 H 3.829810 4.204098 2.455018 3.080227 2.534511 12 H 3.340441 4.157534 2.454797 2.521612 3.079266 13 C 3.479303 2.722436 4.522256 4.280629 3.735051 14 H 4.329704 3.718353 4.764004 4.815867 4.324520 15 H 3.802336 3.110788 4.401255 4.352305 3.367056 16 H 3.737544 2.483403 5.505123 5.032595 4.579107 17 Cl 2.915348 2.870194 4.739291 3.950870 4.569305 11 12 13 14 15 11 H 0.000000 12 H 1.746229 0.000000 13 C 2.473005 3.229928 0.000000 14 H 2.405064 3.201306 1.094067 0.000000 15 H 2.499153 3.706506 1.098148 1.775528 0.000000 16 H 3.557650 4.116829 1.093917 1.776387 1.777829 17 Cl 3.457653 2.602471 2.728650 2.914055 3.722555 16 17 16 H 0.000000 17 Cl 2.907040 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5114672 1.9396016 1.7646451 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1331275531 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.55D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000330 -0.000325 -0.000103 Rot= 1.000000 -0.000014 -0.000014 -0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362936717 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019084 -0.000279929 -0.000024633 2 6 0.000126500 0.000492733 0.000090313 3 6 -0.000118371 -0.000437383 -0.000090233 4 6 0.000009128 0.000254116 0.000035261 5 1 -0.000005537 -0.000013278 -0.000024266 6 1 0.000002656 0.000002819 -0.000001558 7 1 -0.000011254 0.000005967 -0.000002246 8 1 0.000003220 -0.000006382 0.000006523 9 1 0.000005034 0.000017658 0.000003475 10 1 0.000004500 0.000011313 -0.000000029 11 1 -0.000017647 0.000005322 -0.000017141 12 1 -0.000040757 -0.000017491 -0.000017845 13 6 0.000040940 -0.000067714 0.000051655 14 1 -0.000003921 0.000016427 -0.000014466 15 1 -0.000002558 0.000021854 -0.000001476 16 1 0.000005409 0.000000268 0.000005704 17 17 0.000021742 -0.000006301 0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492733 RMS 0.000112076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211781 RMS 0.000043913 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.83D-06 DEPred=-1.73D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.90D-03 DXNew= 1.2086D+00 2.9685D-02 Trust test= 1.06D+00 RLast= 9.90D-03 DXMaxT set to 7.19D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00329 0.00404 0.00442 0.01186 0.03523 Eigenvalues --- 0.04568 0.05241 0.05454 0.05498 0.05596 Eigenvalues --- 0.05720 0.05786 0.06407 0.07501 0.08841 Eigenvalues --- 0.11240 0.14033 0.15043 0.15658 0.16003 Eigenvalues --- 0.16016 0.16067 0.16129 0.16412 0.16623 Eigenvalues --- 0.16963 0.18049 0.18227 0.24761 0.28527 Eigenvalues --- 0.29272 0.29511 0.31435 0.33480 0.34046 Eigenvalues --- 0.34116 0.34188 0.34217 0.34396 0.34477 Eigenvalues --- 0.34501 0.34578 0.34686 0.353141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.22004251D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85937 0.14118 -0.00055 Iteration 1 RMS(Cart)= 0.00053798 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89949 0.00003 -0.00004 0.00017 0.00013 2.89962 R2 2.07056 -0.00001 0.00000 -0.00002 -0.00002 2.07054 R3 2.06873 0.00001 -0.00001 0.00006 0.00005 2.06878 R4 2.07042 -0.00001 0.00001 -0.00004 -0.00003 2.07039 R5 2.95545 -0.00007 0.00027 -0.00066 -0.00039 2.95506 R6 2.07337 -0.00000 0.00002 -0.00002 -0.00000 2.07337 R7 2.06508 0.00000 -0.00001 0.00001 -0.00000 2.06508 R8 2.89043 -0.00001 0.00004 -0.00010 -0.00005 2.89038 R9 2.89088 0.00005 -0.00007 0.00027 0.00020 2.89108 R10 3.54009 -0.00000 -0.00025 0.00045 0.00020 3.54029 R11 2.07207 0.00003 -0.00001 0.00008 0.00008 2.07215 R12 2.06500 0.00000 -0.00001 0.00001 0.00000 2.06501 R13 2.06658 -0.00001 0.00000 -0.00003 -0.00003 2.06655 R14 2.06749 -0.00001 0.00001 -0.00003 -0.00002 2.06747 R15 2.07520 -0.00002 -0.00003 -0.00000 -0.00004 2.07516 R16 2.06720 0.00001 0.00001 -0.00001 0.00001 2.06721 A1 1.90804 -0.00000 -0.00005 0.00008 0.00003 1.90806 A2 1.95692 -0.00002 0.00022 -0.00042 -0.00019 1.95673 A3 1.96254 0.00001 -0.00017 0.00026 0.00009 1.96263 A4 1.87455 0.00001 -0.00003 0.00007 0.00005 1.87460 A5 1.87345 0.00000 0.00005 -0.00003 0.00002 1.87347 A6 1.88446 0.00000 -0.00003 0.00005 0.00002 1.88448 A7 2.04106 -0.00005 0.00004 -0.00022 -0.00018 2.04088 A8 1.89537 -0.00008 -0.00010 -0.00011 -0.00021 1.89516 A9 1.89372 0.00007 0.00013 -0.00025 -0.00011 1.89360 A10 1.88014 0.00002 -0.00005 0.00014 0.00009 1.88023 A11 1.89815 0.00005 -0.00008 0.00068 0.00060 1.89875 A12 1.84586 -0.00002 0.00006 -0.00025 -0.00019 1.84567 A13 2.00668 -0.00004 -0.00022 0.00029 0.00007 2.00675 A14 1.93495 0.00001 -0.00001 0.00018 0.00017 1.93512 A15 1.88417 0.00002 0.00003 0.00014 0.00017 1.88434 A16 1.93079 0.00009 0.00004 -0.00009 -0.00004 1.93075 A17 1.84498 -0.00007 0.00005 -0.00026 -0.00022 1.84476 A18 1.85297 -0.00001 0.00014 -0.00033 -0.00019 1.85278 A19 1.91796 0.00000 0.00007 -0.00004 0.00002 1.91798 A20 1.95357 0.00000 -0.00016 0.00022 0.00006 1.95363 A21 1.92297 -0.00001 -0.00000 -0.00002 -0.00002 1.92295 A22 1.89173 -0.00001 0.00006 -0.00014 -0.00008 1.89165 A23 1.88720 0.00001 -0.00004 0.00013 0.00009 1.88729 A24 1.88881 -0.00000 0.00008 -0.00014 -0.00007 1.88875 A25 1.93948 -0.00003 -0.00002 -0.00022 -0.00024 1.93924 A26 1.90335 -0.00001 0.00000 -0.00008 -0.00008 1.90328 A27 1.94497 0.00001 0.00004 0.00005 0.00009 1.94506 A28 1.88804 0.00002 0.00004 -0.00002 0.00003 1.88807 A29 1.89474 0.00001 -0.00003 0.00012 0.00009 1.89483 A30 1.89182 0.00001 -0.00004 0.00015 0.00012 1.89193 D1 3.12572 -0.00006 -0.00026 -0.00093 -0.00119 3.12453 D2 0.99473 0.00001 -0.00013 -0.00087 -0.00101 0.99373 D3 -1.00377 0.00004 -0.00022 -0.00040 -0.00062 -1.00439 D4 -1.08065 -0.00006 -0.00019 -0.00105 -0.00124 -1.08189 D5 3.07155 0.00001 -0.00006 -0.00099 -0.00105 3.07050 D6 1.07304 0.00003 -0.00015 -0.00051 -0.00066 1.07238 D7 1.04675 -0.00006 -0.00018 -0.00111 -0.00129 1.04546 D8 -1.08423 0.00001 -0.00006 -0.00105 -0.00111 -1.08534 D9 -3.08274 0.00003 -0.00015 -0.00057 -0.00072 -3.08345 D10 0.08726 0.00021 -0.00000 0.00000 0.00000 0.08726 D11 -2.11881 0.00011 0.00013 -0.00028 -0.00014 -2.11896 D12 2.14159 0.00011 -0.00005 -0.00006 -0.00011 2.14149 D13 2.22614 0.00009 -0.00015 -0.00019 -0.00033 2.22581 D14 0.02007 -0.00001 -0.00002 -0.00046 -0.00048 0.01959 D15 -2.00271 -0.00002 -0.00020 -0.00024 -0.00044 -2.00315 D16 -2.06416 0.00011 -0.00014 -0.00007 -0.00021 -2.06437 D17 2.01295 0.00001 -0.00001 -0.00034 -0.00035 2.01260 D18 -0.00983 0.00000 -0.00020 -0.00012 -0.00032 -0.01015 D19 -1.09573 -0.00003 0.00022 0.00033 0.00055 -1.09518 D20 1.00714 -0.00004 0.00023 0.00026 0.00049 1.00764 D21 3.10974 -0.00004 0.00022 0.00021 0.00043 3.11017 D22 1.11249 0.00003 0.00006 0.00074 0.00079 1.11328 D23 -3.06783 0.00002 0.00007 0.00067 0.00074 -3.06709 D24 -0.96523 0.00002 0.00006 0.00062 0.00068 -0.96455 D25 3.11114 0.00002 0.00027 0.00017 0.00044 3.11158 D26 -1.06917 0.00002 0.00028 0.00010 0.00038 -1.06879 D27 1.03342 0.00001 0.00028 0.00005 0.00032 1.03374 D28 -0.97366 0.00000 -0.00042 0.00048 0.00005 -0.97361 D29 1.10607 -0.00000 -0.00038 0.00027 -0.00011 1.10597 D30 -3.08933 0.00000 -0.00039 0.00044 0.00005 -3.08929 D31 3.06199 -0.00002 -0.00015 0.00001 -0.00014 3.06185 D32 -1.14146 -0.00003 -0.00011 -0.00019 -0.00030 -1.14176 D33 0.94631 -0.00002 -0.00012 -0.00002 -0.00014 0.94617 D34 1.06837 0.00002 -0.00031 0.00055 0.00024 1.06861 D35 -3.13508 0.00002 -0.00026 0.00034 0.00008 -3.13500 D36 -1.04730 0.00003 -0.00028 0.00051 0.00023 -1.04707 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002336 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-1.114170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063370 -0.055442 0.007230 2 6 0 -0.013324 0.034885 1.538163 3 6 0 1.402212 0.022289 2.202554 4 6 0 2.576047 0.040770 1.222143 5 1 0 2.559668 -0.864370 0.603405 6 1 0 2.542419 0.910517 0.561446 7 1 0 3.523271 0.062675 1.768207 8 1 0 -1.108393 -0.054124 -0.322082 9 1 0 0.432145 0.794924 -0.472168 10 1 0 0.397695 -0.973690 -0.373009 11 1 0 -0.586327 -0.801933 1.956738 12 1 0 -0.540211 0.940259 1.849424 13 6 0 1.535098 -1.146861 3.180307 14 1 0 0.743685 -1.121068 3.935263 15 1 0 1.448170 -2.090202 2.624935 16 1 0 2.503036 -1.134065 3.689812 17 17 0 1.573328 1.581092 3.227560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534411 0.000000 3 C 2.640724 1.563751 0.000000 4 C 2.907196 2.608590 1.529521 0.000000 5 H 2.808935 2.881444 2.164058 1.096532 0.000000 6 H 2.833791 2.872722 2.186837 1.092754 1.775467 7 H 3.997372 3.544178 2.165451 1.093572 1.773332 8 H 1.095683 2.160466 3.561287 3.996090 3.868811 9 H 1.094751 2.194888 2.948242 2.834740 2.904560 10 H 1.095602 2.199713 2.938461 2.884242 2.374755 11 H 2.152049 1.097179 2.166577 3.354160 3.425302 12 H 2.147667 1.092792 2.177241 3.303578 3.797170 13 C 3.716815 2.547699 1.529892 2.515640 2.787466 14 H 4.149257 2.766835 2.177889 3.473965 3.803284 15 H 3.643814 2.798756 2.154794 2.789439 2.612408 16 H 4.616414 3.511141 2.181950 2.734037 3.098686 17 Cl 3.965797 2.786087 1.873442 2.720246 3.720127 6 7 8 9 10 6 H 0.000000 7 H 1.771208 0.000000 8 H 3.878091 5.082840 0.000000 9 H 2.352653 3.887226 1.765409 0.000000 10 H 3.003879 3.927860 1.765361 1.771727 0.000000 11 H 3.829932 4.203794 2.454545 3.080068 2.534861 12 H 3.341015 4.157960 2.455008 2.521187 3.079298 13 C 3.479358 2.722101 4.522041 4.281075 3.734933 14 H 4.329598 3.717994 4.763775 4.815966 4.324654 15 H 3.802589 3.110451 4.400744 4.352965 3.367160 16 H 3.737452 2.483069 5.504906 5.033057 4.578722 17 Cl 2.914956 2.870118 4.739780 3.950739 4.568711 11 12 13 14 15 11 H 0.000000 12 H 1.746102 0.000000 13 C 2.473165 3.230205 0.000000 14 H 2.405273 3.201278 1.094056 0.000000 15 H 2.499061 3.706585 1.098129 1.775522 0.000000 16 H 3.557812 4.117184 1.093921 1.776438 1.777893 17 Cl 3.458020 2.603262 2.728630 2.913902 3.722529 16 17 16 H 0.000000 17 Cl 2.906909 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5117341 1.9395814 1.7646681 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1342916895 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.55D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000022 0.000090 0.000100 Rot= 1.000000 0.000022 -0.000027 0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362936824 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013632 -0.000233685 -0.000009041 2 6 0.000044992 0.000427463 0.000007554 3 6 -0.000022605 -0.000412152 0.000011249 4 6 0.000013129 0.000228699 -0.000009165 5 1 0.000007624 0.000003697 0.000000280 6 1 -0.000007820 0.000003285 -0.000002011 7 1 -0.000003896 -0.000000265 0.000000103 8 1 -0.000000865 0.000000068 0.000005715 9 1 -0.000000045 0.000000021 -0.000003418 10 1 -0.000000450 0.000004657 0.000003995 11 1 -0.000008463 -0.000005298 -0.000000921 12 1 0.000000702 0.000001145 0.000004295 13 6 -0.000002556 -0.000022000 0.000005925 14 1 -0.000001140 0.000002331 -0.000000406 15 1 0.000002627 0.000006553 -0.000000492 16 1 -0.000002301 0.000004902 -0.000004272 17 17 -0.000005302 -0.000009422 -0.000009388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427463 RMS 0.000095379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202178 RMS 0.000039198 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.06D-07 DEPred=-1.11D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 3.78D-03 DXMaxT set to 7.19D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00323 0.00417 0.00453 0.01166 0.03525 Eigenvalues --- 0.04514 0.05264 0.05453 0.05497 0.05646 Eigenvalues --- 0.05723 0.05777 0.06667 0.07822 0.08631 Eigenvalues --- 0.11466 0.13969 0.15174 0.15553 0.16011 Eigenvalues --- 0.16061 0.16077 0.16171 0.16357 0.16440 Eigenvalues --- 0.17013 0.18064 0.18293 0.24587 0.26951 Eigenvalues --- 0.29311 0.29517 0.31946 0.33480 0.33994 Eigenvalues --- 0.34120 0.34194 0.34251 0.34397 0.34425 Eigenvalues --- 0.34489 0.34567 0.34782 0.354681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.11353267D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99617 0.04402 -0.04897 0.00878 Iteration 1 RMS(Cart)= 0.00013213 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89962 0.00002 0.00001 0.00005 0.00006 2.89968 R2 2.07054 -0.00000 -0.00000 -0.00000 -0.00000 2.07054 R3 2.06878 0.00000 0.00001 -0.00000 0.00001 2.06879 R4 2.07039 -0.00001 -0.00001 -0.00001 -0.00002 2.07037 R5 2.95506 -0.00002 -0.00004 -0.00005 -0.00010 2.95496 R6 2.07337 0.00001 0.00001 0.00001 0.00002 2.07339 R7 2.06508 0.00000 -0.00001 0.00002 0.00001 2.06509 R8 2.89038 0.00002 0.00000 0.00005 0.00006 2.89043 R9 2.89108 0.00001 -0.00001 0.00004 0.00003 2.89111 R10 3.54029 -0.00001 0.00007 -0.00014 -0.00006 3.54023 R11 2.07215 -0.00000 0.00001 -0.00001 -0.00000 2.07214 R12 2.06501 0.00000 -0.00001 0.00002 0.00001 2.06502 R13 2.06655 -0.00000 0.00000 -0.00001 -0.00001 2.06654 R14 2.06747 0.00000 -0.00000 0.00001 0.00000 2.06747 R15 2.07516 -0.00001 0.00000 -0.00002 -0.00002 2.07514 R16 2.06721 -0.00000 0.00000 -0.00001 -0.00001 2.06720 A1 1.90806 -0.00001 -0.00000 -0.00005 -0.00005 1.90801 A2 1.95673 0.00001 -0.00001 0.00005 0.00004 1.95677 A3 1.96263 -0.00000 0.00001 -0.00003 -0.00002 1.96261 A4 1.87460 0.00000 0.00001 0.00000 0.00001 1.87461 A5 1.87347 0.00000 -0.00001 0.00003 0.00002 1.87349 A6 1.88448 -0.00000 0.00001 -0.00001 -0.00000 1.88448 A7 2.04088 0.00001 0.00001 0.00006 0.00007 2.04094 A8 1.89516 -0.00009 -0.00003 -0.00003 -0.00005 1.89510 A9 1.89360 0.00008 0.00002 -0.00002 -0.00000 1.89360 A10 1.88023 0.00000 -0.00000 0.00006 0.00005 1.88028 A11 1.89875 -0.00001 0.00003 -0.00006 -0.00003 1.89872 A12 1.84567 0.00000 -0.00002 -0.00001 -0.00004 1.84564 A13 2.00675 -0.00003 0.00007 -0.00007 -0.00001 2.00674 A14 1.93512 -0.00001 -0.00001 0.00001 -0.00000 1.93512 A15 1.88434 -0.00000 -0.00003 -0.00002 -0.00005 1.88429 A16 1.93075 0.00009 0.00004 0.00002 0.00007 1.93082 A17 1.84476 -0.00006 -0.00004 0.00001 -0.00003 1.84473 A18 1.85278 0.00001 -0.00004 0.00006 0.00002 1.85279 A19 1.91798 0.00001 0.00002 0.00004 0.00007 1.91805 A20 1.95363 -0.00001 -0.00000 -0.00005 -0.00005 1.95358 A21 1.92295 -0.00000 0.00001 -0.00004 -0.00002 1.92292 A22 1.89165 -0.00000 -0.00002 0.00002 -0.00000 1.89165 A23 1.88729 -0.00000 0.00000 -0.00002 -0.00002 1.88727 A24 1.88875 0.00001 -0.00002 0.00004 0.00003 1.88877 A25 1.93924 -0.00000 -0.00003 0.00000 -0.00003 1.93920 A26 1.90328 -0.00000 -0.00000 -0.00001 -0.00001 1.90327 A27 1.94506 -0.00001 0.00000 -0.00004 -0.00004 1.94502 A28 1.88807 0.00000 -0.00000 0.00004 0.00003 1.88811 A29 1.89483 0.00000 0.00002 -0.00000 0.00002 1.89485 A30 1.89193 0.00000 0.00002 0.00001 0.00003 1.89197 D1 3.12453 -0.00004 0.00001 -0.00008 -0.00006 3.12447 D2 0.99373 0.00002 0.00004 -0.00017 -0.00013 0.99359 D3 -1.00439 0.00002 0.00007 -0.00013 -0.00006 -1.00445 D4 -1.08189 -0.00004 0.00001 -0.00007 -0.00005 -1.08194 D5 3.07050 0.00002 0.00004 -0.00016 -0.00012 3.07037 D6 1.07238 0.00002 0.00007 -0.00012 -0.00005 1.07233 D7 1.04546 -0.00004 0.00002 -0.00007 -0.00004 1.04542 D8 -1.08534 0.00002 0.00005 -0.00016 -0.00011 -1.08545 D9 -3.08345 0.00002 0.00008 -0.00012 -0.00004 -3.08349 D10 0.08726 0.00020 0.00000 0.00000 0.00000 0.08727 D11 -2.11896 0.00010 -0.00010 0.00002 -0.00009 -2.11904 D12 2.14149 0.00010 -0.00003 -0.00004 -0.00007 2.14141 D13 2.22581 0.00010 -0.00004 0.00005 0.00002 2.22582 D14 0.01959 -0.00000 -0.00014 0.00007 -0.00007 0.01952 D15 -2.00315 -0.00000 -0.00007 0.00001 -0.00006 -2.00321 D16 -2.06437 0.00010 -0.00005 0.00003 -0.00002 -2.06438 D17 2.01260 -0.00000 -0.00016 0.00005 -0.00010 2.01249 D18 -0.01015 -0.00000 -0.00008 -0.00001 -0.00009 -0.01024 D19 -1.09518 -0.00004 -0.00013 -0.00019 -0.00032 -1.09550 D20 1.00764 -0.00004 -0.00014 -0.00017 -0.00031 1.00733 D21 3.11017 -0.00004 -0.00015 -0.00017 -0.00032 3.10985 D22 1.11328 0.00001 -0.00005 -0.00022 -0.00027 1.11301 D23 -3.06709 0.00001 -0.00006 -0.00020 -0.00026 -3.06734 D24 -0.96455 0.00001 -0.00008 -0.00020 -0.00027 -0.96482 D25 3.11158 0.00002 -0.00010 -0.00013 -0.00023 3.11134 D26 -1.06879 0.00003 -0.00011 -0.00011 -0.00022 -1.06901 D27 1.03374 0.00003 -0.00012 -0.00011 -0.00024 1.03351 D28 -0.97361 0.00001 0.00021 -0.00010 0.00011 -0.97350 D29 1.10597 0.00001 0.00018 -0.00006 0.00012 1.10609 D30 -3.08929 0.00001 0.00021 -0.00007 0.00013 -3.08915 D31 3.06185 -0.00002 0.00010 -0.00003 0.00006 3.06191 D32 -1.14176 -0.00002 0.00007 0.00001 0.00008 -1.14168 D33 0.94617 -0.00002 0.00009 -0.00000 0.00009 0.94626 D34 1.06861 0.00001 0.00014 -0.00009 0.00005 1.06866 D35 -3.13500 0.00001 0.00012 -0.00005 0.00007 -3.13494 D36 -1.04707 0.00001 0.00014 -0.00006 0.00008 -1.04699 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-9.363606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5638 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0928 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5299 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8734 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0965 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0928 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0981 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.324 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1124 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.4505 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4067 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3419 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9728 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9336 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.5846 -DE/DX = -0.0001 ! ! A9 A(1,2,12) 108.4955 -DE/DX = 0.0001 ! ! A10 A(3,2,11) 107.7293 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.7903 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.7492 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.9784 -DE/DX = 0.0 ! ! A14 A(2,3,13) 110.8742 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.9649 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.6238 -DE/DX = 0.0001 ! ! A17 A(4,3,17) 105.6971 -DE/DX = -0.0001 ! ! A18 A(13,3,17) 106.1563 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8924 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.935 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.1767 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3834 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.1336 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2172 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1102 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.0497 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.4436 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1785 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5657 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3999 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.0223 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) 56.9363 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -57.5472 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -61.9876 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 175.9264 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 61.4429 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.9006 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -62.1854 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) -176.6689 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 4.9999 -DE/DX = 0.0002 ! ! D11 D(1,2,3,13) -121.4073 -DE/DX = 0.0001 ! ! D12 D(1,2,3,17) 122.6981 -DE/DX = 0.0001 ! ! D13 D(11,2,3,4) 127.5295 -DE/DX = 0.0001 ! ! D14 D(11,2,3,13) 1.1223 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -114.7723 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -118.2795 -DE/DX = 0.0001 ! ! D17 D(12,2,3,13) 115.3133 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -0.5813 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.7492 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 57.7334 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 178.1998 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 63.7864 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -175.7311 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -55.2647 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 178.2802 -DE/DX = 0.0 ! ! D26 D(17,3,4,6) -61.2372 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 59.2292 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -55.7835 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 63.3672 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -177.003 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 175.4311 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -65.4182 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 54.2116 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 61.2267 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -179.6225 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -59.9928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01178480 RMS(Int)= 0.00788120 Iteration 2 RMS(Cart)= 0.00008462 RMS(Int)= 0.00788104 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00788104 Iteration 1 RMS(Cart)= 0.00789566 RMS(Int)= 0.00527146 Iteration 2 RMS(Cart)= 0.00529031 RMS(Int)= 0.00582458 Iteration 3 RMS(Cart)= 0.00354325 RMS(Int)= 0.00670117 Iteration 4 RMS(Cart)= 0.00237256 RMS(Int)= 0.00743858 Iteration 5 RMS(Cart)= 0.00158843 RMS(Int)= 0.00798060 Iteration 6 RMS(Cart)= 0.00106334 RMS(Int)= 0.00836069 Iteration 7 RMS(Cart)= 0.00071179 RMS(Int)= 0.00862176 Iteration 8 RMS(Cart)= 0.00047645 RMS(Int)= 0.00879922 Iteration 9 RMS(Cart)= 0.00031891 RMS(Int)= 0.00891913 Iteration 10 RMS(Cart)= 0.00021345 RMS(Int)= 0.00899988 Iteration 11 RMS(Cart)= 0.00014287 RMS(Int)= 0.00905413 Iteration 12 RMS(Cart)= 0.00009563 RMS(Int)= 0.00909054 Iteration 13 RMS(Cart)= 0.00006400 RMS(Int)= 0.00911495 Iteration 14 RMS(Cart)= 0.00004284 RMS(Int)= 0.00913131 Iteration 15 RMS(Cart)= 0.00002867 RMS(Int)= 0.00914226 Iteration 16 RMS(Cart)= 0.00001919 RMS(Int)= 0.00914960 Iteration 17 RMS(Cart)= 0.00001284 RMS(Int)= 0.00915451 Iteration 18 RMS(Cart)= 0.00000860 RMS(Int)= 0.00915780 Iteration 19 RMS(Cart)= 0.00000575 RMS(Int)= 0.00916000 Iteration 20 RMS(Cart)= 0.00000385 RMS(Int)= 0.00916147 Iteration 21 RMS(Cart)= 0.00000258 RMS(Int)= 0.00916246 Iteration 22 RMS(Cart)= 0.00000173 RMS(Int)= 0.00916312 Iteration 23 RMS(Cart)= 0.00000115 RMS(Int)= 0.00916356 Iteration 24 RMS(Cart)= 0.00000077 RMS(Int)= 0.00916386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057267 -0.085501 0.013725 2 6 0 -0.003418 0.057557 1.540619 3 6 0 1.410818 0.014674 2.206452 4 6 0 2.574786 0.075021 1.215879 5 1 0 2.560988 -0.810623 0.569404 6 1 0 2.526390 0.964543 0.582907 7 1 0 3.527059 0.089225 1.753351 8 1 0 -1.102509 -0.074579 -0.314719 9 1 0 0.454737 0.737315 -0.495671 10 1 0 0.384625 -1.025778 -0.334276 11 1 0 -0.593419 -0.770217 1.953594 12 1 0 -0.512167 0.971546 1.856917 13 6 0 1.518622 -1.162932 3.177179 14 1 0 0.723433 -1.128828 3.927833 15 1 0 1.419161 -2.101037 2.615084 16 1 0 2.483727 -1.169593 3.692169 17 17 0 1.609581 1.564859 3.239485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534526 0.000000 3 C 2.640712 1.563726 0.000000 4 C 2.898042 2.598634 1.529607 0.000000 5 H 2.773057 2.876313 2.164239 1.096579 0.000000 6 H 2.846375 2.853028 2.186927 1.092815 1.775555 7 H 3.988010 3.537023 2.165487 1.093573 1.773344 8 H 1.095685 2.160495 3.561051 3.985926 3.839876 9 H 1.094833 2.195098 2.955972 2.804041 2.822551 10 H 1.095670 2.199869 2.931026 2.900266 2.366324 11 H 2.125885 1.097205 2.167247 3.360978 3.444982 12 H 2.172933 1.092815 2.176155 3.277799 3.778637 13 C 3.694824 2.546474 1.529930 2.548472 2.830395 14 H 4.125320 2.763081 2.177900 3.497350 3.841472 15 H 3.606839 2.799595 2.154827 2.833456 2.674648 16 H 4.600310 3.510122 2.181966 2.772971 3.144278 17 Cl 3.988433 2.785655 1.873430 2.691881 3.698300 6 7 8 9 10 6 H 0.000000 7 H 1.771288 0.000000 8 H 3.880002 5.073130 0.000000 9 H 2.346638 3.862290 1.765483 0.000000 10 H 3.064272 3.933995 1.765426 1.771853 0.000000 11 H 3.823792 4.213915 2.426588 3.061076 2.501246 12 H 3.294841 4.135766 2.481710 2.554297 3.097558 13 C 3.503140 2.762065 4.499799 4.269967 3.692570 14 H 4.338363 3.751312 4.737590 4.808542 4.276796 15 H 3.841026 3.159599 4.364527 4.320087 3.305324 16 H 3.771454 2.536174 5.487740 5.029026 4.543035 17 Cl 2.873731 2.839509 4.761886 3.996234 4.580796 11 12 13 14 15 11 H 0.000000 12 H 1.746335 0.000000 13 C 2.472266 3.228497 0.000000 14 H 2.400067 3.197964 1.094062 0.000000 15 H 2.501825 3.707507 1.098128 1.775539 0.000000 16 H 3.556820 4.114366 1.093932 1.776467 1.777921 17 Cl 3.458223 2.601025 2.730018 2.918052 3.723564 16 17 16 H 0.000000 17 Cl 2.906249 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5529975 1.9233478 1.7687771 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.2800246750 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.60D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005168 0.014453 0.012747 Rot= 0.999995 -0.001483 -0.001604 0.002329 Ang= -0.37 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362517251 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239941 0.003749547 -0.000480076 2 6 -0.000992139 -0.005008531 0.000954992 3 6 -0.001452767 0.004419986 -0.001415043 4 6 0.001089330 -0.004810727 0.000963771 5 1 0.000449520 -0.000090363 -0.000268370 6 1 -0.000521840 -0.000142070 0.000542449 7 1 0.000136615 -0.000099551 -0.000099830 8 1 -0.000003968 0.000011322 0.000047772 9 1 -0.000128115 -0.000208591 -0.000634616 10 1 0.000011497 0.000020029 0.000594082 11 1 -0.000017261 0.000756443 0.002762959 12 1 -0.000210326 0.000423579 -0.002813183 13 6 0.002744175 0.000050238 -0.002156393 14 1 0.000034001 0.000443042 -0.000405856 15 1 0.000020149 -0.000111115 -0.000026853 16 1 0.000136954 -0.000146037 -0.000002434 17 17 -0.001535768 0.000742799 0.002436631 ------------------------------------------------------------------- Cartesian Forces: Max 0.005008531 RMS 0.001595048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005124814 RMS 0.001159072 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00323 0.00417 0.00453 0.01172 0.03476 Eigenvalues --- 0.04536 0.05264 0.05453 0.05497 0.05647 Eigenvalues --- 0.05722 0.05778 0.06814 0.07728 0.08633 Eigenvalues --- 0.11421 0.13947 0.15168 0.15554 0.16011 Eigenvalues --- 0.16063 0.16080 0.16170 0.16330 0.16440 Eigenvalues --- 0.17032 0.18097 0.18298 0.24627 0.26907 Eigenvalues --- 0.29317 0.29513 0.31919 0.33482 0.33994 Eigenvalues --- 0.34120 0.34194 0.34251 0.34397 0.34425 Eigenvalues --- 0.34489 0.34566 0.34781 0.354521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21510021D-03 EMin= 3.22640866D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03622381 RMS(Int)= 0.00080251 Iteration 2 RMS(Cart)= 0.00095096 RMS(Int)= 0.00017889 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00017889 Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000868 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000963 Iteration 5 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001033 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001082 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89983 0.00013 0.00000 0.00006 0.00006 2.89990 R2 2.07054 -0.00001 0.00000 0.00003 0.00003 2.07057 R3 2.06894 0.00008 0.00000 -0.00069 -0.00069 2.06825 R4 2.07052 -0.00020 0.00000 0.00057 0.00057 2.07108 R5 2.95501 0.00080 0.00000 0.00049 0.00049 2.95550 R6 2.07342 0.00048 0.00000 -0.00104 -0.00104 2.07237 R7 2.06512 -0.00036 0.00000 0.00018 0.00018 2.06530 R8 2.89054 -0.00006 0.00000 -0.00041 -0.00041 2.89013 R9 2.89115 -0.00162 0.00000 0.00069 0.00069 2.89184 R10 3.54027 0.00180 0.00000 -0.00353 -0.00353 3.53674 R11 2.07223 0.00023 0.00000 -0.00079 -0.00079 2.07144 R12 2.06512 -0.00041 0.00000 0.00046 0.00046 2.06558 R13 2.06655 0.00007 0.00000 0.00016 0.00016 2.06672 R14 2.06748 -0.00029 0.00000 -0.00025 -0.00025 2.06723 R15 2.07516 0.00011 0.00000 0.00047 0.00047 2.07563 R16 2.06723 0.00012 0.00000 0.00011 0.00011 2.06734 A1 1.90797 -0.00010 0.00000 0.00032 0.00032 1.90829 A2 1.95679 0.00119 0.00000 -0.00116 -0.00116 1.95563 A3 1.96263 -0.00102 0.00000 0.00129 0.00129 1.96393 A4 1.87461 -0.00035 0.00000 0.00080 0.00080 1.87541 A5 1.87348 0.00033 0.00000 -0.00112 -0.00112 1.87236 A6 1.88449 -0.00006 0.00000 -0.00015 -0.00015 1.88434 A7 2.04077 0.00024 0.00000 -0.00418 -0.00461 2.03616 A8 1.86013 0.00241 0.00000 0.04009 0.04015 1.90028 A9 1.92797 -0.00264 0.00000 -0.03936 -0.03936 1.88861 A10 1.88112 -0.00150 0.00000 0.00339 0.00306 1.88418 A11 1.89730 0.00154 0.00000 0.00156 0.00096 1.89825 A12 1.84597 -0.00006 0.00000 0.00105 0.00151 1.84748 A13 1.99477 0.00218 0.00000 0.01088 0.01033 2.00510 A14 1.93371 0.00209 0.00000 0.00058 0.00042 1.93413 A15 1.88394 -0.00181 0.00000 0.00292 0.00256 1.88650 A16 1.96887 -0.00512 0.00000 -0.04232 -0.04215 1.92672 A17 1.81699 0.00255 0.00000 0.03252 0.03235 1.84934 A18 1.85413 0.00008 0.00000 -0.00115 -0.00075 1.85338 A19 1.91808 0.00082 0.00000 -0.00041 -0.00041 1.91767 A20 1.95359 -0.00111 0.00000 0.00050 0.00050 1.95409 A21 1.92289 0.00027 0.00000 0.00025 0.00025 1.92314 A22 1.89165 0.00013 0.00000 -0.00003 -0.00003 1.89162 A23 1.88725 -0.00041 0.00000 0.00095 0.00095 1.88820 A24 1.88879 0.00030 0.00000 -0.00126 -0.00126 1.88754 A25 1.93920 -0.00081 0.00000 0.00014 0.00014 1.93934 A26 1.90328 0.00015 0.00000 0.00006 0.00006 1.90334 A27 1.94502 0.00026 0.00000 0.00043 0.00043 1.94545 A28 1.88809 0.00026 0.00000 -0.00035 -0.00035 1.88774 A29 1.89485 0.00028 0.00000 0.00025 0.00025 1.89510 A30 1.89197 -0.00012 0.00000 -0.00057 -0.00057 1.89139 D1 3.10651 -0.00016 0.00000 0.02323 0.02313 3.12964 D2 1.00220 -0.00022 0.00000 -0.00915 -0.00938 0.99282 D3 -0.99509 -0.00016 0.00000 -0.01270 -0.01237 -1.00747 D4 -1.09992 0.00009 0.00000 0.02371 0.02361 -1.07631 D5 3.07896 0.00003 0.00000 -0.00867 -0.00890 3.07005 D6 1.08167 0.00009 0.00000 -0.01222 -0.01190 1.06977 D7 1.02749 0.00014 0.00000 0.02360 0.02351 1.05099 D8 -1.07682 0.00008 0.00000 -0.00878 -0.00901 -1.08583 D9 -3.07411 0.00014 0.00000 -0.01232 -0.01200 -3.08611 D10 0.17453 -0.00338 0.00000 0.00000 -0.00000 0.17453 D11 -2.07309 0.00003 0.00000 0.04897 0.04911 -2.02398 D12 2.18672 -0.00015 0.00000 0.04834 0.04830 2.23502 D13 2.26771 -0.00123 0.00000 0.05206 0.05200 2.31971 D14 0.02009 0.00218 0.00000 0.10103 0.10111 0.12120 D15 -2.00329 0.00199 0.00000 0.10040 0.10030 -1.90299 D16 -2.02240 -0.00130 0.00000 0.05581 0.05584 -1.96655 D17 2.01317 0.00211 0.00000 0.10478 0.10495 2.11812 D18 -0.01020 0.00193 0.00000 0.10415 0.10414 0.09394 D19 -1.11108 0.00016 0.00000 0.01785 0.01796 -1.09312 D20 0.99178 0.00015 0.00000 0.01786 0.01797 1.00974 D21 3.09430 -0.00002 0.00000 0.01678 0.01688 3.11118 D22 1.11871 0.00043 0.00000 -0.00968 -0.00950 1.10921 D23 -3.06162 0.00042 0.00000 -0.00967 -0.00949 -3.07110 D24 -0.95909 0.00025 0.00000 -0.01076 -0.01057 -0.96967 D25 3.12117 -0.00041 0.00000 -0.01213 -0.01242 3.10875 D26 -1.05916 -0.00042 0.00000 -0.01212 -0.01241 -1.07157 D27 1.04337 -0.00059 0.00000 -0.01320 -0.01349 1.02987 D28 -0.96879 0.00049 0.00000 -0.01714 -0.01696 -0.98575 D29 1.11079 0.00041 0.00000 -0.01745 -0.01727 1.09352 D30 -3.08445 0.00052 0.00000 -0.01785 -0.01768 -3.10212 D31 3.05293 0.00000 0.00000 0.00299 0.00292 3.05584 D32 -1.15068 -0.00007 0.00000 0.00268 0.00261 -1.14807 D33 0.93727 0.00003 0.00000 0.00228 0.00221 0.93947 D34 1.07300 -0.00053 0.00000 -0.01403 -0.01413 1.05886 D35 -3.13061 -0.00061 0.00000 -0.01434 -0.01444 3.13813 D36 -1.04266 -0.00050 0.00000 -0.01474 -0.01485 -1.05751 Item Value Threshold Converged? Maximum Force 0.003646 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.114347 0.001800 NO RMS Displacement 0.036227 0.001200 NO Predicted change in Energy=-6.475590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060394 -0.104027 0.019136 2 6 0 -0.013692 0.066655 1.543458 3 6 0 1.400768 0.035994 2.210099 4 6 0 2.574775 0.078559 1.230846 5 1 0 2.556410 -0.809293 0.588238 6 1 0 2.543524 0.966045 0.593531 7 1 0 3.522075 0.084825 1.777358 8 1 0 -1.102795 -0.076206 -0.317292 9 1 0 0.473779 0.697467 -0.500607 10 1 0 0.362275 -1.060357 -0.309397 11 1 0 -0.623104 -0.718315 2.007234 12 1 0 -0.501102 1.011589 1.796407 13 6 0 1.533298 -1.164663 3.149604 14 1 0 0.747289 -1.158395 3.910414 15 1 0 1.436680 -2.089629 2.565193 16 1 0 2.504925 -1.174356 3.652258 17 17 0 1.570439 1.559763 3.283451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534560 0.000000 3 C 2.637218 1.563985 0.000000 4 C 2.906147 2.607303 1.529392 0.000000 5 H 2.769285 2.878395 2.163435 1.096158 0.000000 6 H 2.873216 2.872389 2.187276 1.093059 1.775393 7 H 3.995134 3.543542 2.165547 1.093660 1.773686 8 H 1.095700 2.160774 3.559230 3.993144 3.840206 9 H 1.094470 2.194028 2.940201 2.791981 2.791641 10 H 1.095970 2.201041 2.937399 2.926539 2.383906 11 H 2.155581 1.096653 2.169377 3.385885 3.482978 12 H 2.144182 1.092910 2.177163 3.263651 3.758146 13 C 3.669419 2.547357 1.530297 2.512351 2.780942 14 H 4.111702 2.771700 2.178227 3.471289 3.798901 15 H 3.558968 2.792326 2.155378 2.788688 2.607950 16 H 4.574499 3.511492 2.182643 2.727253 3.086120 17 Cl 4.010432 2.786830 1.871562 2.723204 3.721389 6 7 8 9 10 6 H 0.000000 7 H 1.770751 0.000000 8 H 3.900196 5.079657 0.000000 9 H 2.356505 3.854421 1.765718 0.000000 10 H 3.111178 3.956049 1.764950 1.771705 0.000000 11 H 3.855276 4.228521 2.458826 3.081697 2.540619 12 H 3.273947 4.128584 2.452153 2.515023 3.077790 13 C 3.477640 2.720204 4.489220 4.232511 3.653336 14 H 4.329136 3.714157 4.739983 4.793344 4.238473 15 H 3.801276 3.114130 4.337226 4.253729 3.236821 16 H 3.733445 2.476970 5.475299 4.987541 4.505403 17 Cl 2.921483 2.872741 4.773670 4.033028 4.607955 11 12 13 14 15 11 H 0.000000 12 H 1.746969 0.000000 13 C 2.480788 3.272002 0.000000 14 H 2.386157 3.276635 1.093930 0.000000 15 H 2.536638 3.736788 1.098378 1.775410 0.000000 16 H 3.563516 4.154363 1.093990 1.776566 1.777803 17 Cl 3.410279 2.608271 2.727965 2.908443 3.721808 16 17 16 H 0.000000 17 Cl 2.912849 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5711059 1.9166451 1.7576231 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1002136921 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.63D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000692 0.009964 0.008851 Rot= 0.999977 -0.004273 0.002065 -0.004938 Ang= -0.78 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363159404 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179660 -0.001400512 -0.000013252 2 6 0.000640969 0.002354154 -0.000064391 3 6 -0.000263674 -0.002204324 0.000011137 4 6 0.000157751 0.001355530 -0.000042509 5 1 0.000050597 -0.000027936 -0.000020191 6 1 -0.000038909 0.000035457 -0.000016125 7 1 -0.000060977 -0.000026626 0.000006495 8 1 -0.000003829 0.000009542 0.000031303 9 1 -0.000033633 -0.000004896 -0.000051467 10 1 0.000036114 0.000021508 0.000058085 11 1 -0.000098139 0.000063029 0.000215330 12 1 0.000050706 0.000137713 -0.000049072 13 6 -0.000016003 -0.000237052 -0.000110656 14 1 -0.000006416 0.000020862 0.000045153 15 1 0.000003590 0.000093207 0.000043021 16 1 -0.000018644 -0.000000707 -0.000023828 17 17 -0.000219841 -0.000188950 -0.000019032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354154 RMS 0.000542616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211541 RMS 0.000247100 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.42D-04 DEPred=-6.48D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 1.2086D+00 7.6168D-01 Trust test= 9.92D-01 RLast= 2.54D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00418 0.00453 0.01191 0.03546 Eigenvalues --- 0.04518 0.05262 0.05453 0.05493 0.05645 Eigenvalues --- 0.05722 0.05776 0.06629 0.07812 0.08597 Eigenvalues --- 0.11383 0.14033 0.15170 0.15552 0.16011 Eigenvalues --- 0.16061 0.16075 0.16174 0.16348 0.16437 Eigenvalues --- 0.17013 0.18019 0.18168 0.24736 0.26992 Eigenvalues --- 0.29309 0.29518 0.31898 0.33482 0.33990 Eigenvalues --- 0.34120 0.34194 0.34249 0.34396 0.34423 Eigenvalues --- 0.34490 0.34569 0.34787 0.354441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.18006675D-06 EMin= 3.22460375D-03 Quartic linear search produced a step of 0.05914. Iteration 1 RMS(Cart)= 0.00302741 RMS(Int)= 0.00001309 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001157 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89990 0.00013 0.00000 0.00045 0.00045 2.90035 R2 2.07057 -0.00001 0.00000 -0.00004 -0.00004 2.07053 R3 2.06825 0.00000 -0.00004 0.00003 -0.00001 2.06824 R4 2.07108 -0.00002 0.00003 -0.00004 -0.00001 2.07107 R5 2.95550 -0.00040 0.00003 -0.00167 -0.00164 2.95386 R6 2.07237 0.00010 -0.00006 0.00014 0.00007 2.07245 R7 2.06530 0.00009 0.00001 0.00045 0.00046 2.06576 R8 2.89013 0.00017 -0.00002 0.00085 0.00082 2.89096 R9 2.89184 0.00007 0.00004 0.00094 0.00098 2.89282 R10 3.53674 -0.00018 -0.00021 -0.00282 -0.00302 3.53372 R11 2.07144 0.00003 -0.00005 0.00005 -0.00000 2.07144 R12 2.06558 0.00004 0.00003 0.00023 0.00026 2.06584 R13 2.06672 -0.00005 0.00001 -0.00014 -0.00013 2.06658 R14 2.06723 0.00004 -0.00001 0.00016 0.00015 2.06737 R15 2.07563 -0.00010 0.00003 -0.00043 -0.00040 2.07523 R16 2.06734 -0.00003 0.00001 -0.00004 -0.00004 2.06731 A1 1.90829 -0.00004 0.00002 -0.00039 -0.00037 1.90792 A2 1.95563 0.00010 -0.00007 -0.00006 -0.00013 1.95550 A3 1.96393 -0.00009 0.00008 0.00012 0.00019 1.96412 A4 1.87541 -0.00002 0.00005 -0.00004 0.00001 1.87541 A5 1.87236 0.00006 -0.00007 0.00031 0.00024 1.87260 A6 1.88434 -0.00000 -0.00001 0.00008 0.00007 1.88441 A7 2.03616 0.00023 -0.00027 0.00130 0.00100 2.03716 A8 1.90028 -0.00047 0.00237 0.00068 0.00306 1.90334 A9 1.88861 0.00042 -0.00233 -0.00049 -0.00281 1.88580 A10 1.88418 -0.00010 0.00018 0.00059 0.00075 1.88493 A11 1.89825 -0.00012 0.00006 -0.00158 -0.00156 1.89669 A12 1.84748 0.00002 0.00009 -0.00070 -0.00058 1.84690 A13 2.00510 -0.00006 0.00061 -0.00024 0.00033 2.00543 A14 1.93413 -0.00007 0.00002 -0.00132 -0.00130 1.93283 A15 1.88650 -0.00013 0.00015 -0.00027 -0.00014 1.88636 A16 1.92672 0.00047 -0.00249 0.00054 -0.00194 1.92477 A17 1.84934 -0.00028 0.00191 0.00117 0.00308 1.85242 A18 1.85338 0.00005 -0.00004 0.00026 0.00024 1.85362 A19 1.91767 0.00008 -0.00002 0.00004 0.00002 1.91768 A20 1.95409 -0.00005 0.00003 0.00032 0.00035 1.95444 A21 1.92314 -0.00006 0.00002 -0.00049 -0.00048 1.92267 A22 1.89162 -0.00000 -0.00000 0.00010 0.00009 1.89171 A23 1.88820 -0.00002 0.00006 -0.00005 0.00001 1.88821 A24 1.88754 0.00005 -0.00007 0.00008 0.00000 1.88754 A25 1.93934 0.00000 0.00001 0.00037 0.00037 1.93972 A26 1.90334 -0.00002 0.00000 -0.00021 -0.00021 1.90313 A27 1.94545 -0.00001 0.00003 -0.00018 -0.00015 1.94530 A28 1.88774 0.00002 -0.00002 0.00016 0.00013 1.88788 A29 1.89510 -0.00000 0.00001 -0.00021 -0.00020 1.89490 A30 1.89139 0.00001 -0.00003 0.00009 0.00005 1.89144 D1 3.12964 -0.00025 0.00137 -0.00332 -0.00196 3.12768 D2 0.99282 0.00010 -0.00055 -0.00561 -0.00618 0.98663 D3 -1.00747 0.00010 -0.00073 -0.00488 -0.00560 -1.01306 D4 -1.07631 -0.00025 0.00140 -0.00366 -0.00227 -1.07858 D5 3.07005 0.00010 -0.00053 -0.00596 -0.00650 3.06356 D6 1.06977 0.00011 -0.00070 -0.00523 -0.00591 1.06386 D7 1.05099 -0.00024 0.00139 -0.00352 -0.00213 1.04886 D8 -1.08583 0.00011 -0.00053 -0.00581 -0.00636 -1.09219 D9 -3.08611 0.00011 -0.00071 -0.00508 -0.00577 -3.09189 D10 0.17453 0.00121 -0.00000 0.00000 0.00000 0.17453 D11 -2.02398 0.00067 0.00290 0.00058 0.00349 -2.02049 D12 2.23502 0.00073 0.00286 0.00115 0.00400 2.23902 D13 2.31971 0.00067 0.00308 0.00231 0.00539 2.32510 D14 0.12120 0.00013 0.00598 0.00289 0.00887 0.13007 D15 -1.90299 0.00019 0.00593 0.00346 0.00938 -1.89360 D16 -1.96655 0.00058 0.00330 0.00099 0.00430 -1.96226 D17 2.11812 0.00004 0.00621 0.00157 0.00779 2.12591 D18 0.09394 0.00010 0.00616 0.00214 0.00830 0.10223 D19 -1.09312 -0.00023 0.00106 -0.00050 0.00057 -1.09255 D20 1.00974 -0.00021 0.00106 -0.00014 0.00093 1.01068 D21 3.11118 -0.00022 0.00100 -0.00016 0.00084 3.11203 D22 1.10921 0.00003 -0.00056 -0.00203 -0.00258 1.10664 D23 -3.07110 0.00005 -0.00056 -0.00167 -0.00222 -3.07332 D24 -0.96967 0.00004 -0.00063 -0.00169 -0.00231 -0.97197 D25 3.10875 0.00016 -0.00073 -0.00083 -0.00159 3.10717 D26 -1.07157 0.00018 -0.00073 -0.00047 -0.00122 -1.07279 D27 1.02987 0.00017 -0.00080 -0.00050 -0.00131 1.02856 D28 -0.98575 0.00012 -0.00100 -0.00274 -0.00374 -0.98949 D29 1.09352 0.00013 -0.00102 -0.00246 -0.00347 1.09004 D30 -3.10212 0.00012 -0.00105 -0.00260 -0.00363 -3.10576 D31 3.05584 -0.00012 0.00017 -0.00182 -0.00165 3.05419 D32 -1.14807 -0.00011 0.00015 -0.00154 -0.00139 -1.14946 D33 0.93947 -0.00011 0.00013 -0.00168 -0.00155 0.93792 D34 1.05886 -0.00005 -0.00084 -0.00360 -0.00444 1.05442 D35 3.13813 -0.00003 -0.00085 -0.00332 -0.00418 3.13395 D36 -1.05751 -0.00004 -0.00088 -0.00346 -0.00434 -1.06185 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.009136 0.001800 NO RMS Displacement 0.003028 0.001200 NO Predicted change in Energy=-4.659524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060613 -0.105656 0.019382 2 6 0 -0.012872 0.067136 1.543677 3 6 0 1.400613 0.037833 2.210410 4 6 0 2.575557 0.079307 1.231553 5 1 0 2.557504 -0.809178 0.589813 6 1 0 2.545311 0.966340 0.593325 7 1 0 3.522207 0.085724 1.779048 8 1 0 -1.103478 -0.080413 -0.315739 9 1 0 0.471161 0.696510 -0.501773 10 1 0 0.363884 -1.061390 -0.308507 11 1 0 -0.624614 -0.713481 2.011807 12 1 0 -0.497596 1.014842 1.792443 13 6 0 1.533101 -1.165163 3.147770 14 1 0 0.748604 -1.159454 3.910256 15 1 0 1.434260 -2.088604 2.561717 16 1 0 2.505626 -1.177061 3.648595 17 17 0 1.566490 1.558364 3.286155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534800 0.000000 3 C 2.637494 1.563117 0.000000 4 C 2.907398 2.607209 1.529828 0.000000 5 H 2.770356 2.878301 2.163829 1.096158 0.000000 6 H 2.875661 2.873333 2.188018 1.093196 1.775563 7 H 3.996204 3.542955 2.165532 1.093590 1.773635 8 H 1.095678 2.160698 3.558916 3.994361 3.841082 9 H 1.094466 2.194143 2.941712 2.795324 2.794903 10 H 1.095964 2.201386 2.937353 2.926512 2.383812 11 H 2.158079 1.096693 2.169207 3.387979 3.486703 12 H 2.142478 1.093155 2.175417 3.260995 3.755929 13 C 3.667327 2.545919 1.530815 2.511435 2.778357 14 H 4.111474 2.772195 2.179011 3.470985 3.797387 15 H 3.553898 2.788873 2.155524 2.787783 2.605189 16 H 4.572163 3.510205 2.182979 2.724967 3.081262 17 Cl 4.011014 2.784669 1.869962 2.725292 3.722583 6 7 8 9 10 6 H 0.000000 7 H 1.770805 0.000000 8 H 3.903300 5.080619 0.000000 9 H 2.360963 3.857989 1.765703 0.000000 10 H 3.111851 3.955852 1.765083 1.771743 0.000000 11 H 3.857760 4.229542 2.459177 3.083322 2.545982 12 H 3.271012 4.125803 2.451756 2.510627 3.076829 13 C 3.477508 2.719313 4.485991 4.232340 3.650162 14 H 4.330033 3.712868 4.738519 4.794535 4.237403 15 H 3.800221 3.114449 4.330438 4.250810 3.230953 16 H 3.732347 2.474524 5.472130 4.987471 4.501010 17 Cl 2.925734 2.874869 4.773674 4.036203 4.607708 11 12 13 14 15 11 H 0.000000 12 H 1.746812 0.000000 13 C 2.479952 3.273081 0.000000 14 H 2.385105 3.281114 1.094007 0.000000 15 H 2.536203 3.735669 1.098167 1.775388 0.000000 16 H 3.562637 4.155608 1.093971 1.776486 1.777650 17 Cl 3.403848 2.605196 2.727245 2.906023 3.720574 16 17 16 H 0.000000 17 Cl 2.914770 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5721645 1.9169317 1.7578906 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1358290528 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.63D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000451 0.000202 -0.000132 Rot= 1.000000 -0.000351 0.000243 -0.000426 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363163954 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165018 -0.001725777 0.000181575 2 6 0.000234476 0.003182272 -0.000259402 3 6 -0.000048773 -0.003106410 0.000015068 4 6 0.000003620 0.001696838 0.000066617 5 1 0.000012017 0.000003909 0.000010766 6 1 -0.000052729 -0.000008712 0.000018292 7 1 -0.000001107 -0.000013282 0.000009248 8 1 -0.000003363 0.000002387 0.000006507 9 1 0.000008579 -0.000009239 0.000001777 10 1 0.000010468 0.000000062 0.000012000 11 1 -0.000039752 -0.000013183 -0.000019110 12 1 -0.000009345 -0.000017039 -0.000008390 13 6 0.000011385 -0.000046841 -0.000041031 14 1 0.000002234 0.000038297 -0.000020615 15 1 0.000006845 -0.000014189 -0.000004306 16 1 0.000001385 -0.000005307 0.000005645 17 17 0.000029078 0.000036213 0.000025359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003182272 RMS 0.000711799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498476 RMS 0.000287991 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.55D-06 DEPred=-4.66D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.2810D+00 8.4035D-02 Trust test= 9.76D-01 RLast= 2.80D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00318 0.00417 0.00461 0.01126 0.03551 Eigenvalues --- 0.04506 0.05262 0.05453 0.05494 0.05645 Eigenvalues --- 0.05723 0.05783 0.06674 0.07895 0.08701 Eigenvalues --- 0.11556 0.14105 0.15181 0.15592 0.16002 Eigenvalues --- 0.16018 0.16077 0.16280 0.16369 0.16495 Eigenvalues --- 0.17017 0.17954 0.18194 0.24887 0.27063 Eigenvalues --- 0.29395 0.29530 0.31958 0.33485 0.34015 Eigenvalues --- 0.34120 0.34184 0.34234 0.34393 0.34422 Eigenvalues --- 0.34498 0.34571 0.34793 0.354091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.87264989D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03858 -0.03858 Iteration 1 RMS(Cart)= 0.00051153 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90035 -0.00000 0.00002 -0.00001 0.00001 2.90036 R2 2.07053 0.00000 -0.00000 0.00001 0.00000 2.07054 R3 2.06824 -0.00000 -0.00000 -0.00002 -0.00002 2.06822 R4 2.07107 0.00000 -0.00000 0.00001 0.00001 2.07108 R5 2.95386 0.00003 -0.00006 0.00018 0.00012 2.95398 R6 2.07245 0.00002 0.00000 0.00005 0.00005 2.07250 R7 2.06576 -0.00001 0.00002 -0.00004 -0.00002 2.06574 R8 2.89096 -0.00005 0.00003 -0.00018 -0.00015 2.89081 R9 2.89282 -0.00001 0.00004 -0.00007 -0.00004 2.89279 R10 3.53372 0.00005 -0.00012 0.00018 0.00006 3.53378 R11 2.07144 -0.00001 -0.00000 -0.00003 -0.00003 2.07141 R12 2.06584 -0.00002 0.00001 -0.00005 -0.00004 2.06580 R13 2.06658 0.00000 -0.00001 0.00001 0.00001 2.06659 R14 2.06737 -0.00002 0.00001 -0.00004 -0.00004 2.06734 R15 2.07523 0.00001 -0.00002 0.00004 0.00002 2.07526 R16 2.06731 0.00000 -0.00000 0.00002 0.00002 2.06732 A1 1.90792 -0.00000 -0.00001 0.00004 0.00003 1.90795 A2 1.95550 0.00000 -0.00001 -0.00001 -0.00001 1.95549 A3 1.96412 -0.00002 0.00001 -0.00013 -0.00013 1.96399 A4 1.87541 0.00001 0.00000 0.00009 0.00009 1.87550 A5 1.87260 0.00001 0.00001 0.00009 0.00010 1.87270 A6 1.88441 0.00000 0.00000 -0.00007 -0.00006 1.88434 A7 2.03716 0.00001 0.00004 0.00000 0.00004 2.03720 A8 1.90334 -0.00063 0.00012 -0.00033 -0.00022 1.90312 A9 1.88580 0.00059 -0.00011 0.00001 -0.00010 1.88570 A10 1.88493 0.00005 0.00003 0.00029 0.00031 1.88525 A11 1.89669 -0.00002 -0.00006 0.00011 0.00005 1.89674 A12 1.84690 -0.00001 -0.00002 -0.00008 -0.00010 1.84680 A13 2.00543 -0.00021 0.00001 -0.00021 -0.00019 2.00523 A14 1.93283 -0.00004 -0.00005 -0.00019 -0.00024 1.93259 A15 1.88636 0.00003 -0.00001 0.00040 0.00040 1.88675 A16 1.92477 0.00065 -0.00007 -0.00015 -0.00022 1.92455 A17 1.85242 -0.00048 0.00012 -0.00002 0.00010 1.85252 A18 1.85362 0.00002 0.00001 0.00022 0.00023 1.85385 A19 1.91768 0.00002 0.00000 0.00008 0.00008 1.91776 A20 1.95444 -0.00007 0.00001 -0.00043 -0.00041 1.95403 A21 1.92267 -0.00000 -0.00002 0.00004 0.00002 1.92268 A22 1.89171 0.00002 0.00000 0.00008 0.00008 1.89179 A23 1.88821 -0.00001 0.00000 -0.00002 -0.00002 1.88818 A24 1.88754 0.00004 0.00000 0.00028 0.00028 1.88782 A25 1.93972 -0.00006 0.00001 -0.00042 -0.00040 1.93932 A26 1.90313 0.00002 -0.00001 0.00013 0.00012 1.90325 A27 1.94530 0.00002 -0.00001 0.00013 0.00013 1.94543 A28 1.88788 0.00002 0.00001 0.00014 0.00014 1.88802 A29 1.89490 0.00002 -0.00001 0.00001 0.00000 1.89490 A30 1.89144 -0.00001 0.00000 0.00002 0.00002 1.89146 D1 3.12768 -0.00030 -0.00008 0.00036 0.00028 3.12796 D2 0.98663 0.00014 -0.00024 0.00025 0.00001 0.98664 D3 -1.01306 0.00016 -0.00022 0.00050 0.00029 -1.01278 D4 -1.07858 -0.00030 -0.00009 0.00049 0.00040 -1.07818 D5 3.06356 0.00015 -0.00025 0.00038 0.00013 3.06368 D6 1.06386 0.00017 -0.00023 0.00064 0.00041 1.06427 D7 1.04886 -0.00030 -0.00008 0.00030 0.00022 1.04908 D8 -1.09219 0.00014 -0.00025 0.00019 -0.00006 -1.09225 D9 -3.09189 0.00016 -0.00022 0.00045 0.00022 -3.09166 D10 0.17453 0.00150 0.00000 0.00000 0.00000 0.17453 D11 -2.02049 0.00080 0.00013 0.00053 0.00066 -2.01983 D12 2.23902 0.00078 0.00015 0.00013 0.00028 2.23930 D13 2.32510 0.00071 0.00021 -0.00021 -0.00000 2.32510 D14 0.13007 0.00001 0.00034 0.00032 0.00066 0.13073 D15 -1.89360 -0.00001 0.00036 -0.00008 0.00028 -1.89332 D16 -1.96226 0.00072 0.00017 -0.00010 0.00007 -1.96219 D17 2.12591 0.00002 0.00030 0.00043 0.00073 2.12664 D18 0.10223 -0.00000 0.00032 0.00003 0.00035 0.10258 D19 -1.09255 -0.00026 0.00002 -0.00072 -0.00069 -1.09325 D20 1.01068 -0.00026 0.00004 -0.00085 -0.00081 1.00986 D21 3.11203 -0.00026 0.00003 -0.00076 -0.00072 3.11130 D22 1.10664 0.00008 -0.00010 -0.00126 -0.00136 1.10528 D23 -3.07332 0.00008 -0.00009 -0.00139 -0.00148 -3.07480 D24 -0.97197 0.00008 -0.00009 -0.00130 -0.00139 -0.97336 D25 3.10717 0.00017 -0.00006 -0.00108 -0.00114 3.10602 D26 -1.07279 0.00016 -0.00005 -0.00121 -0.00126 -1.07405 D27 1.02856 0.00017 -0.00005 -0.00112 -0.00117 1.02739 D28 -0.98949 0.00006 -0.00014 -0.00038 -0.00053 -0.99001 D29 1.09004 0.00006 -0.00013 -0.00039 -0.00052 1.08952 D30 -3.10576 0.00007 -0.00014 -0.00020 -0.00034 -3.10610 D31 3.05419 -0.00015 -0.00006 0.00015 0.00008 3.05427 D32 -1.14946 -0.00015 -0.00005 0.00014 0.00009 -1.14938 D33 0.93792 -0.00014 -0.00006 0.00033 0.00027 0.93819 D34 1.05442 0.00008 -0.00017 0.00012 -0.00005 1.05437 D35 3.13395 0.00008 -0.00016 0.00012 -0.00004 3.13391 D36 -1.06185 0.00009 -0.00017 0.00031 0.00014 -1.06171 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001949 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-1.488603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060501 -0.105805 0.019498 2 6 0 -0.012808 0.067279 1.543765 3 6 0 1.400689 0.038122 2.210628 4 6 0 2.575451 0.079430 1.231668 5 1 0 2.557814 -0.809488 0.590545 6 1 0 2.544280 0.966041 0.592937 7 1 0 3.522167 0.086714 1.779045 8 1 0 -1.103331 -0.080351 -0.315720 9 1 0 0.471625 0.696044 -0.501763 10 1 0 0.363844 -1.061729 -0.308047 11 1 0 -0.624852 -0.713188 2.011811 12 1 0 -0.497566 1.015034 1.792226 13 6 0 1.533116 -1.165299 3.147421 14 1 0 0.748628 -1.159391 3.909886 15 1 0 1.433983 -2.088544 2.561083 16 1 0 2.505640 -1.177635 3.648256 17 17 0 1.566969 1.558423 3.286692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534803 0.000000 3 C 2.637582 1.563180 0.000000 4 C 2.907217 2.607036 1.529750 0.000000 5 H 2.770711 2.878446 2.163805 1.096141 0.000000 6 H 2.874468 2.872376 2.187637 1.093173 1.775582 7 H 3.996070 3.542850 2.165478 1.093593 1.773609 8 H 1.095680 2.160722 3.559016 3.994168 3.841477 9 H 1.094456 2.194130 2.941614 2.794831 2.794987 10 H 1.095967 2.201303 2.937422 2.926460 2.384240 11 H 2.157942 1.096720 2.169519 3.388038 3.486923 12 H 2.142398 1.093144 2.175498 3.260830 3.756098 13 C 3.666884 2.545750 1.530797 2.511159 2.777449 14 H 4.110942 2.771828 2.178692 3.470564 3.796527 15 H 3.553081 2.788496 2.155605 2.787544 2.604228 16 H 4.571846 3.510167 2.183061 2.724882 3.080236 17 Cl 4.011592 2.785140 1.869994 2.725359 3.722632 6 7 8 9 10 6 H 0.000000 7 H 1.770969 0.000000 8 H 3.902007 5.080471 0.000000 9 H 2.359484 3.857354 1.765754 0.000000 10 H 3.110936 3.955993 1.765153 1.771697 0.000000 11 H 3.856994 4.229869 2.459029 3.083221 2.545730 12 H 3.270095 4.125556 2.451583 2.510672 3.076706 13 C 3.477132 2.719617 4.485678 4.231773 3.649408 14 H 4.329431 3.712921 4.738125 4.793956 4.236573 15 H 3.799585 3.115099 4.329757 4.249834 3.229776 16 H 3.732534 2.475047 5.471911 4.987039 4.500340 17 Cl 2.926152 2.874322 4.774250 4.036814 4.608129 11 12 13 14 15 11 H 0.000000 12 H 1.746760 0.000000 13 C 2.480088 3.273236 0.000000 14 H 2.385001 3.281098 1.093988 0.000000 15 H 2.536159 3.735534 1.098180 1.775473 0.000000 16 H 3.562814 4.155947 1.093980 1.776478 1.777680 17 Cl 3.404353 2.605956 2.727491 2.905954 3.720828 16 17 16 H 0.000000 17 Cl 2.915107 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5728982 1.9166061 1.7576567 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1316371060 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.63D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000094 0.000462 0.000368 Rot= 1.000000 -0.000035 -0.000020 0.000024 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363164080 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132649 -0.001733449 0.000186785 2 6 0.000209760 0.003222696 -0.000242936 3 6 -0.000068839 -0.003222184 -0.000026170 4 6 0.000009862 0.001752830 0.000064269 5 1 -0.000000703 0.000001828 0.000001322 6 1 0.000002793 -0.000000241 -0.000000565 7 1 -0.000002386 -0.000002316 -0.000002043 8 1 0.000002470 0.000000192 0.000007385 9 1 -0.000001853 -0.000002604 -0.000007067 10 1 0.000001382 -0.000000602 0.000003119 11 1 -0.000001935 -0.000003769 0.000002935 12 1 -0.000005283 0.000003199 0.000004448 13 6 -0.000007431 -0.000010135 0.000017523 14 1 0.000000375 -0.000000321 0.000003978 15 1 0.000000429 0.000005526 -0.000000536 16 1 0.000000537 -0.000000570 -0.000000090 17 17 -0.000006528 -0.000010079 -0.000012354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222696 RMS 0.000727765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001514450 RMS 0.000290465 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-07 DEPred=-1.49D-07 R= 8.50D-01 Trust test= 8.50D-01 RLast= 4.01D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00319 0.00416 0.00479 0.01209 0.03598 Eigenvalues --- 0.04465 0.05273 0.05449 0.05482 0.05636 Eigenvalues --- 0.05722 0.05784 0.06644 0.07948 0.08661 Eigenvalues --- 0.11375 0.14236 0.15011 0.15406 0.15659 Eigenvalues --- 0.16017 0.16092 0.16166 0.16342 0.16633 Eigenvalues --- 0.17655 0.17913 0.18177 0.25212 0.27512 Eigenvalues --- 0.29361 0.29882 0.31994 0.33501 0.34027 Eigenvalues --- 0.34120 0.34134 0.34229 0.34378 0.34421 Eigenvalues --- 0.34524 0.34571 0.34826 0.353811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.71042619D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83784 0.15774 0.00441 Iteration 1 RMS(Cart)= 0.00012123 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90036 0.00001 -0.00000 0.00004 0.00004 2.90039 R2 2.07054 -0.00000 -0.00000 -0.00001 -0.00001 2.07052 R3 2.06822 0.00000 0.00000 0.00000 0.00001 2.06823 R4 2.07108 -0.00000 -0.00000 -0.00000 -0.00000 2.07108 R5 2.95398 -0.00002 -0.00001 -0.00005 -0.00006 2.95392 R6 2.07250 0.00000 -0.00001 0.00003 0.00002 2.07252 R7 2.06574 0.00001 0.00000 0.00001 0.00001 2.06576 R8 2.89081 0.00001 0.00002 0.00001 0.00003 2.89084 R9 2.89279 0.00002 0.00000 0.00004 0.00004 2.89283 R10 3.53378 -0.00002 0.00000 -0.00004 -0.00003 3.53374 R11 2.07141 -0.00000 0.00001 -0.00001 -0.00000 2.07140 R12 2.06580 -0.00000 0.00001 -0.00001 -0.00000 2.06579 R13 2.06659 -0.00000 -0.00000 -0.00001 -0.00001 2.06658 R14 2.06734 0.00000 0.00001 -0.00000 0.00000 2.06734 R15 2.07526 -0.00000 -0.00000 -0.00001 -0.00001 2.07525 R16 2.06732 -0.00000 -0.00000 0.00000 0.00000 2.06732 A1 1.90795 -0.00001 -0.00000 -0.00006 -0.00006 1.90789 A2 1.95549 0.00001 0.00000 0.00009 0.00009 1.95558 A3 1.96399 -0.00001 0.00002 -0.00006 -0.00004 1.96395 A4 1.87550 -0.00000 -0.00001 0.00002 0.00001 1.87551 A5 1.87270 0.00001 -0.00002 0.00003 0.00001 1.87271 A6 1.88434 -0.00000 0.00001 -0.00001 -0.00000 1.88434 A7 2.03720 0.00001 -0.00001 0.00005 0.00004 2.03723 A8 1.90312 -0.00060 0.00002 -0.00007 -0.00005 1.90308 A9 1.88570 0.00060 0.00003 0.00000 0.00003 1.88573 A10 1.88525 0.00002 -0.00005 0.00004 -0.00002 1.88523 A11 1.89674 -0.00002 -0.00000 0.00003 0.00003 1.89676 A12 1.84680 -0.00000 0.00002 -0.00005 -0.00004 1.84676 A13 2.00523 -0.00020 0.00003 -0.00001 0.00002 2.00525 A14 1.93259 -0.00003 0.00004 -0.00005 -0.00001 1.93259 A15 1.88675 -0.00000 -0.00006 -0.00001 -0.00007 1.88668 A16 1.92455 0.00067 0.00005 0.00008 0.00013 1.92467 A17 1.85252 -0.00048 -0.00003 -0.00003 -0.00006 1.85246 A18 1.85385 0.00001 -0.00004 0.00002 -0.00002 1.85383 A19 1.91776 -0.00000 -0.00001 0.00001 -0.00001 1.91775 A20 1.95403 0.00001 0.00007 -0.00006 0.00001 1.95404 A21 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A22 1.89179 -0.00000 -0.00001 0.00002 0.00000 1.89180 A23 1.88818 -0.00000 0.00000 -0.00002 -0.00002 1.88817 A24 1.88782 -0.00000 -0.00005 0.00006 0.00002 1.88783 A25 1.93932 0.00000 0.00006 -0.00007 -0.00001 1.93931 A26 1.90325 -0.00001 -0.00002 -0.00000 -0.00002 1.90323 A27 1.94543 0.00000 -0.00002 0.00004 0.00002 1.94545 A28 1.88802 0.00000 -0.00002 0.00004 0.00002 1.88803 A29 1.89490 -0.00000 0.00000 -0.00000 -0.00000 1.89490 A30 1.89146 0.00000 -0.00000 0.00001 0.00001 1.89147 D1 3.12796 -0.00031 -0.00004 -0.00005 -0.00009 3.12787 D2 0.98664 0.00015 0.00003 -0.00008 -0.00005 0.98659 D3 -1.01278 0.00015 -0.00002 0.00002 -0.00000 -1.01278 D4 -1.07818 -0.00031 -0.00005 -0.00001 -0.00007 -1.07825 D5 3.06368 0.00015 0.00001 -0.00004 -0.00003 3.06365 D6 1.06427 0.00015 -0.00004 0.00006 0.00002 1.06429 D7 1.04908 -0.00031 -0.00003 -0.00001 -0.00004 1.04904 D8 -1.09225 0.00016 0.00004 -0.00004 -0.00000 -1.09225 D9 -3.09166 0.00016 -0.00001 0.00006 0.00005 -3.09161 D10 0.17453 0.00151 -0.00000 0.00000 0.00000 0.17453 D11 -2.01983 0.00078 -0.00012 -0.00005 -0.00018 -2.02001 D12 2.23930 0.00078 -0.00006 -0.00005 -0.00011 2.23919 D13 2.32510 0.00073 -0.00002 -0.00003 -0.00005 2.32505 D14 0.13073 0.00000 -0.00015 -0.00008 -0.00023 0.13051 D15 -1.89332 0.00000 -0.00009 -0.00007 -0.00016 -1.89348 D16 -1.96219 0.00073 -0.00003 -0.00006 -0.00009 -1.96227 D17 2.12664 -0.00000 -0.00015 -0.00011 -0.00027 2.12637 D18 0.10258 -0.00000 -0.00009 -0.00010 -0.00020 0.10238 D19 -1.09325 -0.00028 0.00011 -0.00001 0.00010 -1.09315 D20 1.00986 -0.00027 0.00013 -0.00002 0.00010 1.00997 D21 3.11130 -0.00027 0.00011 0.00001 0.00013 3.11143 D22 1.10528 0.00009 0.00023 -0.00002 0.00021 1.10549 D23 -3.07480 0.00010 0.00025 -0.00004 0.00021 -3.07458 D24 -0.97336 0.00010 0.00023 0.00000 0.00024 -0.97312 D25 3.10602 0.00018 0.00019 0.00002 0.00022 3.10624 D26 -1.07405 0.00018 0.00021 0.00001 0.00022 -1.07383 D27 1.02739 0.00018 0.00020 0.00005 0.00025 1.02763 D28 -0.99001 0.00008 0.00010 -0.00012 -0.00002 -0.99004 D29 1.08952 0.00008 0.00010 -0.00012 -0.00002 1.08950 D30 -3.10610 0.00008 0.00007 -0.00009 -0.00002 -3.10612 D31 3.05427 -0.00016 -0.00001 -0.00013 -0.00014 3.05414 D32 -1.14938 -0.00016 -0.00001 -0.00013 -0.00014 -1.14952 D33 0.93819 -0.00016 -0.00004 -0.00010 -0.00014 0.93805 D34 1.05437 0.00007 0.00003 -0.00015 -0.00012 1.05425 D35 3.13391 0.00007 0.00003 -0.00015 -0.00012 3.13378 D36 -1.06171 0.00007 -0.00000 -0.00012 -0.00012 -1.06184 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.345376D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,10) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5632 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0967 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0931 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5308 -DE/DX = 0.0 ! ! R10 R(3,17) 1.87 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.094 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0982 -DE/DX = 0.0 ! ! R16 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3174 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0412 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.5286 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4585 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2978 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.965 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7227 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.041 -DE/DX = -0.0006 ! ! A9 A(1,2,12) 108.0426 -DE/DX = 0.0006 ! ! A10 A(3,2,11) 108.0166 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.6749 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.8138 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8914 -DE/DX = -0.0002 ! ! A14 A(2,3,13) 110.7295 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.103 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.2685 -DE/DX = 0.0007 ! ! A17 A(4,3,17) 106.1415 -DE/DX = -0.0005 ! ! A18 A(13,3,17) 106.2179 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8797 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9575 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.1617 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3917 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.185 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.164 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1146 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.0482 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.465 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1754 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.57 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3729 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.219 -DE/DX = -0.0003 ! ! D2 D(8,1,2,11) 56.5303 -DE/DX = 0.0002 ! ! D3 D(8,1,2,12) -58.0279 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.7752 -DE/DX = -0.0003 ! ! D5 D(9,1,2,11) 175.5362 -DE/DX = 0.0002 ! ! D6 D(9,1,2,12) 60.978 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 60.1076 -DE/DX = -0.0003 ! ! D8 D(10,1,2,11) -62.581 -DE/DX = 0.0002 ! ! D9 D(10,1,2,12) -177.1392 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 9.9999 -DE/DX = 0.0015 ! ! D11 D(1,2,3,13) -115.7278 -DE/DX = 0.0008 ! ! D12 D(1,2,3,17) 128.3025 -DE/DX = 0.0008 ! ! D13 D(11,2,3,4) 133.2182 -DE/DX = 0.0007 ! ! D14 D(11,2,3,13) 7.4905 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -108.4793 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -112.425 -DE/DX = 0.0007 ! ! D17 D(12,2,3,13) 121.8473 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 5.8776 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.6384 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) 57.8608 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 178.2645 -DE/DX = -0.0003 ! ! D22 D(13,3,4,5) 63.3278 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) -176.1729 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -55.7692 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) 177.9621 -DE/DX = 0.0002 ! ! D26 D(17,3,4,6) -61.5386 -DE/DX = 0.0002 ! ! D27 D(17,3,4,7) 58.865 -DE/DX = 0.0002 ! ! D28 D(2,3,13,14) -56.7236 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 62.4249 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) -177.9664 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 174.9969 -DE/DX = -0.0002 ! ! D32 D(4,3,13,15) -65.8545 -DE/DX = -0.0002 ! ! D33 D(4,3,13,16) 53.7541 -DE/DX = -0.0002 ! ! D34 D(17,3,13,14) 60.4111 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) 179.5596 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -60.8318 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01179375 RMS(Int)= 0.00787932 Iteration 2 RMS(Cart)= 0.00008400 RMS(Int)= 0.00787916 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00787916 Iteration 1 RMS(Cart)= 0.00789819 RMS(Int)= 0.00526751 Iteration 2 RMS(Cart)= 0.00528938 RMS(Int)= 0.00582054 Iteration 3 RMS(Cart)= 0.00354075 RMS(Int)= 0.00669635 Iteration 4 RMS(Cart)= 0.00236958 RMS(Int)= 0.00743259 Iteration 5 RMS(Cart)= 0.00158553 RMS(Int)= 0.00797340 Iteration 6 RMS(Cart)= 0.00106079 RMS(Int)= 0.00835240 Iteration 7 RMS(Cart)= 0.00070967 RMS(Int)= 0.00861257 Iteration 8 RMS(Cart)= 0.00047475 RMS(Int)= 0.00878930 Iteration 9 RMS(Cart)= 0.00031758 RMS(Int)= 0.00890864 Iteration 10 RMS(Cart)= 0.00021244 RMS(Int)= 0.00898896 Iteration 11 RMS(Cart)= 0.00014211 RMS(Int)= 0.00904290 Iteration 12 RMS(Cart)= 0.00009506 RMS(Int)= 0.00907907 Iteration 13 RMS(Cart)= 0.00006359 RMS(Int)= 0.00910331 Iteration 14 RMS(Cart)= 0.00004253 RMS(Int)= 0.00911953 Iteration 15 RMS(Cart)= 0.00002845 RMS(Int)= 0.00913040 Iteration 16 RMS(Cart)= 0.00001903 RMS(Int)= 0.00913767 Iteration 17 RMS(Cart)= 0.00001273 RMS(Int)= 0.00914254 Iteration 18 RMS(Cart)= 0.00000852 RMS(Int)= 0.00914579 Iteration 19 RMS(Cart)= 0.00000570 RMS(Int)= 0.00914797 Iteration 20 RMS(Cart)= 0.00000381 RMS(Int)= 0.00914942 Iteration 21 RMS(Cart)= 0.00000255 RMS(Int)= 0.00915040 Iteration 22 RMS(Cart)= 0.00000170 RMS(Int)= 0.00915105 Iteration 23 RMS(Cart)= 0.00000114 RMS(Int)= 0.00915149 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00915178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056259 -0.135923 0.027017 2 6 0 -0.001706 0.089499 1.544297 3 6 0 1.409816 0.030274 2.213333 4 6 0 2.575897 0.113923 1.226614 5 1 0 2.561521 -0.754650 0.558033 6 1 0 2.530772 1.019794 0.616282 7 1 0 3.527053 0.113448 1.766290 8 1 0 -1.099123 -0.100960 -0.307228 9 1 0 0.490923 0.636144 -0.522999 10 1 0 0.347808 -1.111299 -0.267403 11 1 0 -0.629919 -0.681567 2.006524 12 1 0 -0.467943 1.045218 1.797753 13 6 0 1.516231 -1.181176 3.143142 14 1 0 0.727283 -1.166873 3.900888 15 1 0 1.405158 -2.098867 2.550254 16 1 0 2.485334 -1.213113 3.649747 17 17 0 1.602304 1.541784 3.297386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534904 0.000000 3 C 2.637608 1.563173 0.000000 4 C 2.903394 2.597221 1.529822 0.000000 5 H 2.741819 2.873227 2.163920 1.096187 0.000000 6 H 2.894070 2.853087 2.187753 1.093226 1.775667 7 H 3.990913 3.535817 2.165516 1.093595 1.773622 8 H 1.095677 2.160728 3.558824 3.988060 3.817892 9 H 1.094538 2.194360 2.949399 2.771458 2.718513 10 H 1.096043 2.201438 2.930034 2.949175 2.389365 11 H 2.131963 1.096744 2.170255 3.393865 3.505533 12 H 2.167969 1.093169 2.174580 3.233956 3.735517 13 C 3.643558 2.544612 1.530843 2.544259 2.820877 14 H 4.084566 2.768288 2.178729 3.494218 3.835237 15 H 3.515056 2.789294 2.155638 2.831800 2.667028 16 H 4.554581 3.509286 2.183126 2.764200 3.126451 17 Cl 4.032474 2.784835 1.869996 2.697178 3.701049 6 7 8 9 10 6 H 0.000000 7 H 1.771033 0.000000 8 H 3.909616 5.074146 0.000000 9 H 2.367727 3.838248 1.765822 0.000000 10 H 3.176127 3.967809 1.765214 1.771826 0.000000 11 H 3.849333 4.239125 2.431195 3.064496 2.512243 12 H 3.223168 4.102339 2.478520 2.544142 3.095301 13 C 3.501226 2.759562 4.462286 4.218353 3.605816 14 H 4.338516 3.746258 4.709584 4.783045 4.185898 15 H 3.838398 3.164076 4.292816 4.214380 3.167408 16 H 3.766942 2.528311 5.453703 4.980888 4.463569 17 Cl 2.884934 2.844127 4.794743 4.080526 4.617394 11 12 13 14 15 11 H 0.000000 12 H 1.746885 0.000000 13 C 2.479409 3.271674 0.000000 14 H 2.380365 3.277971 1.093994 0.000000 15 H 2.538882 3.736313 1.098184 1.775483 0.000000 16 H 3.561956 4.153528 1.093997 1.776501 1.777702 17 Cl 3.404766 2.604112 2.728683 2.909760 3.721748 16 17 16 H 0.000000 17 Cl 2.914337 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6126601 1.9009906 1.7622516 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.2622139174 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.70D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004664 0.013650 0.011958 Rot= 0.999995 -0.001487 -0.001641 0.002189 Ang= -0.36 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363088609 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362517 0.002228454 -0.000381689 2 6 -0.000940045 -0.002180384 0.001014296 3 6 -0.001584635 0.001674650 -0.001313143 4 6 0.000915253 -0.003361397 0.000926561 5 1 0.000428481 -0.000119079 -0.000284129 6 1 -0.000572298 -0.000129396 0.000501109 7 1 0.000137757 -0.000097185 -0.000096304 8 1 -0.000000170 0.000008705 0.000044603 9 1 -0.000101735 -0.000203741 -0.000607911 10 1 0.000059386 0.000033683 0.000608441 11 1 0.000040856 0.000895900 0.002682030 12 1 -0.000133655 0.000282125 -0.002844535 13 6 0.002728576 0.000105655 -0.002187051 14 1 0.000047265 0.000461219 -0.000389525 15 1 0.000027146 -0.000114557 -0.000030346 16 1 0.000138553 -0.000144132 -0.000015679 17 17 -0.001553253 0.000659480 0.002373271 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361397 RMS 0.001179749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004449941 RMS 0.001023870 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 4 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00319 0.00417 0.00479 0.01208 0.03554 Eigenvalues --- 0.04496 0.05273 0.05450 0.05481 0.05638 Eigenvalues --- 0.05721 0.05785 0.06794 0.07859 0.08672 Eigenvalues --- 0.11354 0.14207 0.15002 0.15406 0.15658 Eigenvalues --- 0.16017 0.16091 0.16164 0.16327 0.16653 Eigenvalues --- 0.17663 0.17884 0.18243 0.25205 0.27487 Eigenvalues --- 0.29362 0.29884 0.31970 0.33504 0.34027 Eigenvalues --- 0.34120 0.34133 0.34229 0.34378 0.34422 Eigenvalues --- 0.34524 0.34571 0.34824 0.353651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17347974D-03 EMin= 3.18961971D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03453202 RMS(Int)= 0.00075047 Iteration 2 RMS(Cart)= 0.00087532 RMS(Int)= 0.00016805 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00016804 Iteration 1 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000644 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000715 Iteration 5 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000767 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000803 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90055 0.00002 0.00000 0.00109 0.00109 2.90164 R2 2.07053 -0.00001 0.00000 -0.00029 -0.00029 2.07024 R3 2.06838 0.00011 0.00000 -0.00050 -0.00050 2.06787 R4 2.07122 -0.00017 0.00000 0.00047 0.00047 2.07169 R5 2.95397 0.00046 0.00000 -0.00305 -0.00305 2.95091 R6 2.07255 0.00048 0.00000 -0.00024 -0.00024 2.07231 R7 2.06579 -0.00036 0.00000 0.00072 0.00072 2.06651 R8 2.89095 -0.00019 0.00000 0.00019 0.00019 2.89113 R9 2.89287 -0.00163 0.00000 0.00183 0.00183 2.89471 R10 3.53378 0.00175 0.00000 -0.00507 -0.00507 3.52871 R11 2.07149 0.00026 0.00000 -0.00076 -0.00076 2.07073 R12 2.06590 -0.00036 0.00000 0.00042 0.00042 2.06632 R13 2.06659 0.00007 0.00000 -0.00008 -0.00008 2.06652 R14 2.06735 -0.00030 0.00000 -0.00021 -0.00021 2.06713 R15 2.07527 0.00011 0.00000 0.00004 0.00004 2.07531 R16 2.06736 0.00012 0.00000 0.00009 0.00009 2.06745 A1 1.90784 -0.00007 0.00000 -0.00100 -0.00100 1.90683 A2 1.95560 0.00114 0.00000 0.00101 0.00101 1.95661 A3 1.96398 -0.00106 0.00000 -0.00078 -0.00078 1.96320 A4 1.87551 -0.00033 0.00000 0.00117 0.00117 1.87668 A5 1.87270 0.00035 0.00000 -0.00004 -0.00004 1.87266 A6 1.88435 -0.00004 0.00000 -0.00030 -0.00030 1.88405 A7 2.03713 -0.00025 0.00000 -0.00419 -0.00459 2.03254 A8 1.86816 0.00203 0.00000 0.03945 0.03952 1.90768 A9 1.92030 -0.00198 0.00000 -0.03909 -0.03908 1.88122 A10 1.88621 -0.00136 0.00000 0.00300 0.00267 1.88888 A11 1.89549 0.00164 0.00000 0.00209 0.00153 1.89701 A12 1.84693 -0.00008 0.00000 0.00057 0.00102 1.84795 A13 1.99342 0.00168 0.00000 0.00981 0.00931 2.00274 A14 1.93126 0.00223 0.00000 0.00039 0.00024 1.93150 A15 1.88645 -0.00180 0.00000 0.00062 0.00030 1.88675 A16 1.96280 -0.00445 0.00000 -0.04012 -0.03997 1.92283 A17 1.82477 0.00219 0.00000 0.03248 0.03237 1.85714 A18 1.85500 0.00009 0.00000 -0.00023 0.00015 1.85515 A19 1.91778 0.00079 0.00000 -0.00006 -0.00006 1.91773 A20 1.95404 -0.00116 0.00000 -0.00089 -0.00089 1.95315 A21 1.92265 0.00028 0.00000 0.00014 0.00014 1.92279 A22 1.89180 0.00015 0.00000 0.00032 0.00032 1.89212 A23 1.88815 -0.00039 0.00000 0.00035 0.00035 1.88850 A24 1.88785 0.00033 0.00000 0.00019 0.00019 1.88803 A25 1.93930 -0.00080 0.00000 -0.00128 -0.00128 1.93802 A26 1.90324 0.00016 0.00000 -0.00022 -0.00022 1.90301 A27 1.94545 0.00025 0.00000 0.00091 0.00091 1.94636 A28 1.88802 0.00027 0.00000 0.00070 0.00070 1.88872 A29 1.89491 0.00028 0.00000 0.00022 0.00022 1.89513 A30 1.89147 -0.00012 0.00000 -0.00032 -0.00032 1.89115 D1 3.11002 -0.00041 0.00000 0.01743 0.01735 3.12737 D2 0.99531 -0.00006 0.00000 -0.01421 -0.01443 0.98087 D3 -1.00365 -0.00007 0.00000 -0.01653 -0.01623 -1.01987 D4 -1.09612 -0.00016 0.00000 0.01887 0.01878 -1.07733 D5 3.07236 0.00020 0.00000 -0.01277 -0.01300 3.05936 D6 1.07340 0.00019 0.00000 -0.01510 -0.01479 1.05861 D7 1.03121 -0.00014 0.00000 0.01865 0.01857 1.04978 D8 -1.08350 0.00022 0.00000 -0.01299 -0.01322 -1.09672 D9 -3.08245 0.00021 0.00000 -0.01532 -0.01501 -3.09746 D10 0.26180 -0.00208 0.00000 0.00000 0.00000 0.26180 D11 -1.97416 0.00072 0.00000 0.04672 0.04684 -1.92732 D12 2.28449 0.00043 0.00000 0.04642 0.04636 2.33085 D13 2.36697 -0.00064 0.00000 0.05111 0.05106 2.41803 D14 0.13101 0.00215 0.00000 0.09783 0.09790 0.22891 D15 -1.89352 0.00187 0.00000 0.09753 0.09742 -1.79610 D16 -1.92030 -0.00061 0.00000 0.05440 0.05444 -1.86587 D17 2.12692 0.00219 0.00000 0.10112 0.10128 2.22820 D18 0.10239 0.00190 0.00000 0.10082 0.10080 0.20319 D19 -1.10873 -0.00011 0.00000 0.01553 0.01563 -1.09310 D20 0.99442 -0.00015 0.00000 0.01531 0.01540 1.00982 D21 3.09588 -0.00030 0.00000 0.01504 0.01514 3.11102 D22 1.11108 0.00053 0.00000 -0.01072 -0.01054 1.10054 D23 -3.06896 0.00049 0.00000 -0.01094 -0.01077 -3.07973 D24 -0.96749 0.00034 0.00000 -0.01120 -0.01103 -0.97852 D25 3.11618 -0.00023 0.00000 -0.01145 -0.01172 3.10445 D26 -1.06387 -0.00026 0.00000 -0.01167 -0.01195 -1.07581 D27 1.03760 -0.00041 0.00000 -0.01194 -0.01221 1.02539 D28 -0.98541 0.00045 0.00000 -0.01847 -0.01831 -1.00373 D29 1.09411 0.00039 0.00000 -0.01853 -0.01837 1.07574 D30 -3.10151 0.00049 0.00000 -0.01850 -0.01834 -3.11985 D31 3.04525 -0.00004 0.00000 0.00081 0.00075 3.04600 D32 -1.15842 -0.00010 0.00000 0.00076 0.00069 -1.15772 D33 0.92916 -0.00000 0.00000 0.00078 0.00072 0.92988 D34 1.05858 -0.00048 0.00000 -0.01766 -0.01775 1.04082 D35 3.13810 -0.00054 0.00000 -0.01772 -0.01781 3.12029 D36 -1.05752 -0.00044 0.00000 -0.01769 -0.01778 -1.07530 Item Value Threshold Converged? Maximum Force 0.003537 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.113031 0.001800 NO RMS Displacement 0.034540 0.001200 NO Predicted change in Energy=-6.216902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057824 -0.152630 0.034014 2 6 0 -0.010131 0.098748 1.548029 3 6 0 1.399951 0.050336 2.217196 4 6 0 2.575249 0.116645 1.239986 5 1 0 2.556932 -0.754505 0.575527 6 1 0 2.544287 1.020473 0.625360 7 1 0 3.521784 0.108760 1.787590 8 1 0 -1.097775 -0.106123 -0.307319 9 1 0 0.506790 0.598918 -0.526179 10 1 0 0.331083 -1.140482 -0.239393 11 1 0 -0.656156 -0.626979 2.056500 12 1 0 -0.454661 1.079654 1.737940 13 6 0 1.529609 -1.183015 3.116355 14 1 0 0.750277 -1.193154 3.883893 15 1 0 1.418772 -2.086950 2.502617 16 1 0 2.505400 -1.219114 3.609775 17 17 0 1.561561 1.535074 3.338037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535483 0.000000 3 C 2.632980 1.561557 0.000000 4 C 2.908599 2.603728 1.529922 0.000000 5 H 2.737232 2.874650 2.163666 1.095784 0.000000 6 H 2.914934 2.868091 2.187375 1.093447 1.775722 7 H 3.994615 3.540044 2.165675 1.093555 1.773488 8 H 1.095522 2.160383 3.554756 3.991852 3.815324 9 H 1.094271 2.195385 2.936799 2.762327 2.692322 10 H 1.096290 2.201589 2.931784 2.967358 2.401558 11 H 2.161818 1.096618 2.170750 3.414916 3.540265 12 H 2.139945 1.093548 2.174573 3.218027 3.712820 13 C 3.616969 2.544280 1.531814 2.510626 2.773954 14 H 4.069064 2.775516 2.178582 3.469343 3.794957 15 H 3.466400 2.780338 2.156342 2.790612 2.604707 16 H 4.526983 3.509338 2.184673 2.721219 3.070045 17 Cl 4.048126 2.781614 1.867311 2.727879 3.723492 6 7 8 9 10 6 H 0.000000 7 H 1.771299 0.000000 8 H 3.924757 5.076922 0.000000 9 H 2.378055 3.831968 1.766242 0.000000 10 H 3.211821 3.981186 1.765261 1.771618 0.000000 11 H 3.873641 4.250742 2.460479 3.086341 2.551362 12 H 3.199222 4.093557 2.450050 2.506338 3.075100 13 C 3.477066 2.720857 4.447964 4.182045 3.563610 14 H 4.328585 3.710892 4.707779 4.766502 4.144874 15 H 3.800915 3.123311 4.260566 4.149603 3.097981 16 H 3.731487 2.473185 5.437393 4.940223 4.421530 17 Cl 2.930730 2.877626 4.801481 4.113527 4.633647 11 12 13 14 15 11 H 0.000000 12 H 1.747764 0.000000 13 C 2.491994 3.310139 0.000000 14 H 2.374441 3.350021 1.093881 0.000000 15 H 2.576016 3.757907 1.098207 1.775860 0.000000 16 H 3.571936 4.189279 1.094045 1.776590 1.777554 17 Cl 3.351877 2.613976 2.727301 2.898166 3.719863 16 17 16 H 0.000000 17 Cl 2.924077 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6283160 1.8988955 1.7534873 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1931359592 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.73D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000696 0.008648 0.007308 Rot= 0.999977 -0.004124 0.002143 -0.004844 Ang= -0.77 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363706950 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330438 -0.002915308 0.000698452 2 6 0.000416987 0.004921268 -0.000809290 3 6 -0.000093738 -0.004932813 -0.000021052 4 6 -0.000087859 0.002553207 0.000286655 5 1 0.000009857 -0.000054120 -0.000032564 6 1 0.000046236 0.000022448 -0.000050602 7 1 0.000029180 0.000075537 0.000016329 8 1 -0.000049986 -0.000030145 -0.000126567 9 1 -0.000028105 0.000063127 0.000146500 10 1 -0.000026486 -0.000008580 -0.000081646 11 1 0.000058245 0.000136245 0.000058220 12 1 0.000165341 0.000052692 -0.000000804 13 6 -0.000030837 0.000201988 -0.000285722 14 1 0.000004600 -0.000099772 0.000024111 15 1 -0.000007364 -0.000033315 0.000039637 16 1 -0.000007500 0.000050817 -0.000040814 17 17 -0.000068131 -0.000003275 0.000179157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004932813 RMS 0.001132382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002351167 RMS 0.000457846 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 4 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.18D-04 DEPred=-6.22D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 1.2810D+00 7.4104D-01 Trust test= 9.95D-01 RLast= 2.47D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00417 0.00480 0.01227 0.03616 Eigenvalues --- 0.04461 0.05272 0.05456 0.05482 0.05643 Eigenvalues --- 0.05723 0.05787 0.06603 0.07931 0.08633 Eigenvalues --- 0.11296 0.14199 0.15078 0.15416 0.15661 Eigenvalues --- 0.16017 0.16096 0.16166 0.16330 0.16659 Eigenvalues --- 0.17595 0.17953 0.18179 0.25264 0.27454 Eigenvalues --- 0.29353 0.29860 0.31973 0.33500 0.34025 Eigenvalues --- 0.34119 0.34138 0.34232 0.34380 0.34423 Eigenvalues --- 0.34524 0.34575 0.34824 0.353751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.28724930D-06 EMin= 3.18874078D-03 Quartic linear search produced a step of 0.05399. Iteration 1 RMS(Cart)= 0.00311237 RMS(Int)= 0.00001144 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000989 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90164 -0.00014 0.00006 -0.00055 -0.00049 2.90115 R2 2.07024 0.00009 -0.00002 0.00024 0.00022 2.07046 R3 2.06787 -0.00005 -0.00003 -0.00015 -0.00017 2.06770 R4 2.07169 0.00002 0.00003 0.00009 0.00012 2.07181 R5 2.95091 -0.00007 -0.00016 -0.00028 -0.00045 2.95047 R6 2.07231 -0.00010 -0.00001 -0.00042 -0.00043 2.07188 R7 2.06651 -0.00002 0.00004 0.00005 0.00009 2.06659 R8 2.89113 -0.00003 0.00001 0.00007 0.00008 2.89121 R9 2.89471 -0.00025 0.00010 -0.00043 -0.00033 2.89438 R10 3.52871 0.00010 -0.00027 -0.00048 -0.00075 3.52796 R11 2.07073 0.00006 -0.00004 0.00014 0.00010 2.07083 R12 2.06632 0.00005 0.00002 0.00022 0.00024 2.06656 R13 2.06652 0.00003 -0.00000 0.00012 0.00011 2.06663 R14 2.06713 0.00001 -0.00001 0.00010 0.00009 2.06723 R15 2.07531 0.00001 0.00000 -0.00006 -0.00006 2.07525 R16 2.06745 -0.00003 0.00000 -0.00007 -0.00006 2.06738 A1 1.90683 0.00017 -0.00005 0.00112 0.00106 1.90790 A2 1.95661 -0.00027 0.00005 -0.00241 -0.00236 1.95425 A3 1.96320 0.00015 -0.00004 0.00156 0.00152 1.96472 A4 1.87668 0.00001 0.00006 -0.00026 -0.00020 1.87648 A5 1.87266 -0.00012 -0.00000 -0.00032 -0.00032 1.87234 A6 1.88405 0.00006 -0.00002 0.00031 0.00029 1.88434 A7 2.03254 0.00014 -0.00025 0.00064 0.00037 2.03291 A8 1.90768 -0.00096 0.00213 0.00024 0.00238 1.91006 A9 1.88122 0.00099 -0.00211 0.00064 -0.00147 1.87975 A10 1.88888 -0.00003 0.00014 0.00024 0.00037 1.88925 A11 1.89701 -0.00017 0.00008 -0.00205 -0.00200 1.89501 A12 1.84795 0.00003 0.00006 0.00023 0.00031 1.84826 A13 2.00274 -0.00021 0.00050 0.00001 0.00049 2.00322 A14 1.93150 -0.00001 0.00001 -0.00079 -0.00078 1.93072 A15 1.88675 -0.00006 0.00002 0.00075 0.00075 1.88750 A16 1.92283 0.00087 -0.00216 -0.00065 -0.00281 1.92002 A17 1.85714 -0.00065 0.00175 0.00092 0.00266 1.85980 A18 1.85515 0.00002 0.00001 -0.00014 -0.00011 1.85504 A19 1.91773 0.00000 -0.00000 -0.00030 -0.00030 1.91743 A20 1.95315 0.00007 -0.00005 0.00100 0.00095 1.95410 A21 1.92279 -0.00001 0.00001 -0.00013 -0.00012 1.92266 A22 1.89212 -0.00003 0.00002 -0.00015 -0.00013 1.89198 A23 1.88850 0.00001 0.00002 0.00030 0.00032 1.88882 A24 1.88803 -0.00005 0.00001 -0.00075 -0.00074 1.88730 A25 1.93802 0.00015 -0.00007 0.00152 0.00145 1.93948 A26 1.90301 0.00006 -0.00001 0.00019 0.00018 1.90320 A27 1.94636 -0.00012 0.00005 -0.00093 -0.00088 1.94548 A28 1.88872 -0.00009 0.00004 -0.00055 -0.00051 1.88821 A29 1.89513 -0.00001 0.00001 -0.00012 -0.00011 1.89502 A30 1.89115 0.00001 -0.00002 -0.00014 -0.00016 1.89099 D1 3.12737 -0.00044 0.00094 -0.00160 -0.00067 3.12670 D2 0.98087 0.00029 -0.00078 -0.00260 -0.00340 0.97748 D3 -1.01987 0.00022 -0.00088 -0.00334 -0.00420 -1.02407 D4 -1.07733 -0.00048 0.00101 -0.00270 -0.00169 -1.07903 D5 3.05936 0.00025 -0.00070 -0.00371 -0.00442 3.05494 D6 1.05861 0.00018 -0.00080 -0.00444 -0.00522 1.05339 D7 1.04978 -0.00049 0.00100 -0.00294 -0.00194 1.04784 D8 -1.09672 0.00023 -0.00071 -0.00394 -0.00467 -1.10138 D9 -3.09746 0.00016 -0.00081 -0.00467 -0.00547 -3.10293 D10 0.26180 0.00235 0.00000 0.00000 -0.00000 0.26180 D11 -1.92732 0.00135 0.00253 0.00153 0.00407 -1.92325 D12 2.33085 0.00136 0.00250 0.00170 0.00420 2.33505 D13 2.41803 0.00115 0.00276 0.00099 0.00374 2.42177 D14 0.22891 0.00014 0.00529 0.00252 0.00781 0.23672 D15 -1.79610 0.00016 0.00526 0.00269 0.00794 -1.78816 D16 -1.86587 0.00108 0.00294 0.00033 0.00327 -1.86260 D17 2.22820 0.00007 0.00547 0.00186 0.00734 2.23553 D18 0.20319 0.00008 0.00544 0.00203 0.00747 0.21066 D19 -1.09310 -0.00042 0.00084 -0.00355 -0.00271 -1.09580 D20 1.00982 -0.00040 0.00083 -0.00329 -0.00245 1.00737 D21 3.11102 -0.00043 0.00082 -0.00366 -0.00284 3.10818 D22 1.10054 0.00013 -0.00057 -0.00515 -0.00571 1.09483 D23 -3.07973 0.00014 -0.00058 -0.00489 -0.00546 -3.08519 D24 -0.97852 0.00012 -0.00060 -0.00526 -0.00584 -0.98437 D25 3.10445 0.00023 -0.00063 -0.00515 -0.00580 3.09866 D26 -1.07581 0.00025 -0.00064 -0.00488 -0.00554 -1.08136 D27 1.02539 0.00022 -0.00066 -0.00525 -0.00593 1.01946 D28 -1.00373 0.00015 -0.00099 0.00009 -0.00089 -1.00462 D29 1.07574 0.00017 -0.00099 0.00046 -0.00052 1.07522 D30 -3.11985 0.00014 -0.00099 -0.00017 -0.00115 -3.12100 D31 3.04600 -0.00024 0.00004 0.00117 0.00121 3.04721 D32 -1.15772 -0.00022 0.00004 0.00154 0.00158 -1.15615 D33 0.92988 -0.00024 0.00004 0.00091 0.00095 0.93083 D34 1.04082 0.00009 -0.00096 0.00049 -0.00047 1.04035 D35 3.12029 0.00011 -0.00096 0.00086 -0.00010 3.12019 D36 -1.07530 0.00008 -0.00096 0.00024 -0.00073 -1.07603 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.009322 0.001800 NO RMS Displacement 0.003112 0.001200 NO Predicted change in Energy=-4.330187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058435 -0.154140 0.034868 2 6 0 -0.010360 0.099679 1.548199 3 6 0 1.399400 0.052129 2.217556 4 6 0 2.575362 0.116517 1.240955 5 1 0 2.558575 -0.757309 0.579894 6 1 0 2.544519 1.017906 0.622525 7 1 0 3.521477 0.112247 1.789442 8 1 0 -1.098278 -0.108821 -0.307327 9 1 0 0.505420 0.598422 -0.524548 10 1 0 0.331678 -1.141514 -0.238801 11 1 0 -0.657876 -0.622046 2.059967 12 1 0 -0.451567 1.082796 1.734654 13 6 0 1.529587 -1.182984 3.113916 14 1 0 0.750828 -1.196490 3.882052 15 1 0 1.419517 -2.085718 2.498327 16 1 0 2.505727 -1.219060 3.606574 17 17 0 1.559574 1.534042 3.341676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535222 0.000000 3 C 2.632861 1.561321 0.000000 4 C 2.909431 2.603967 1.529962 0.000000 5 H 2.740367 2.876017 2.163519 1.095836 0.000000 6 H 2.914516 2.868348 2.188184 1.093576 1.775783 7 H 3.995656 3.540089 2.165666 1.093614 1.773786 8 H 1.095639 2.161022 3.555184 3.992942 3.818413 9 H 1.094179 2.193412 2.935434 2.762950 2.696896 10 H 1.096353 2.202480 2.932321 2.967565 2.403528 11 H 2.163167 1.096389 2.170652 3.416150 3.543228 12 H 2.138653 1.093594 2.172912 3.215546 3.712198 13 C 3.613983 2.543252 1.531637 2.508054 2.767902 14 H 4.067214 2.776028 2.179505 3.468185 3.790129 15 H 3.461787 2.779074 2.156299 2.786898 2.596634 16 H 4.523944 3.508087 2.183862 2.717493 3.062156 17 Cl 4.050048 2.781843 1.866914 2.730244 3.725015 6 7 8 9 10 6 H 0.000000 7 H 1.770978 0.000000 8 H 3.924807 5.078135 0.000000 9 H 2.376903 3.832430 1.766133 0.000000 10 H 3.209618 3.982525 1.765198 1.771783 0.000000 11 H 3.874405 4.251983 2.461998 3.085858 2.556051 12 H 3.196494 4.090238 2.451096 2.500887 3.074988 13 C 3.475778 2.720199 4.445717 4.178606 3.560536 14 H 4.329595 3.710567 4.706710 4.764458 4.142480 15 H 3.796939 3.122788 4.256655 4.144630 3.093022 16 H 3.729620 2.471051 5.435081 4.936663 4.418078 17 Cl 2.937736 2.877498 4.803998 4.115132 4.635315 11 12 13 14 15 11 H 0.000000 12 H 1.747821 0.000000 13 C 2.492078 3.310754 0.000000 14 H 2.373695 3.354433 1.093929 0.000000 15 H 2.578770 3.758142 1.098177 1.775546 0.000000 16 H 3.571667 4.189059 1.094013 1.776533 1.777402 17 Cl 3.347921 2.613586 2.726721 2.898600 3.719343 16 17 16 H 0.000000 17 Cl 2.923174 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6312664 1.8982794 1.7527751 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.2014536578 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.73D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000107 0.001369 0.000997 Rot= 1.000000 -0.000355 0.000115 -0.000233 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363711256 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314183 -0.002976858 0.000585352 2 6 0.000441547 0.005486416 -0.000727804 3 6 -0.000082124 -0.005562394 -0.000062325 4 6 -0.000028698 0.002991147 0.000231126 5 1 -0.000006124 0.000003055 0.000002292 6 1 0.000003337 0.000002591 -0.000005274 7 1 -0.000004034 0.000004664 -0.000001829 8 1 -0.000000371 -0.000009279 -0.000018046 9 1 0.000006777 0.000018549 -0.000018666 10 1 -0.000012371 0.000017885 0.000000239 11 1 -0.000001854 0.000013233 0.000033904 12 1 0.000001007 0.000002763 0.000010898 13 6 0.000003714 0.000049460 -0.000030181 14 1 0.000004264 0.000000402 -0.000006286 15 1 -0.000002868 -0.000030917 0.000004573 16 1 0.000005297 -0.000016540 0.000018956 17 17 -0.000013316 0.000005823 -0.000016930 ------------------------------------------------------------------- Cartesian Forces: Max 0.005562394 RMS 0.001253147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608915 RMS 0.000500352 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 4 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.31D-06 DEPred=-4.33D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 1.2810D+00 7.9189D-02 Trust test= 9.94D-01 RLast= 2.64D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00315 0.00417 0.00481 0.01237 0.03639 Eigenvalues --- 0.04459 0.05278 0.05451 0.05485 0.05649 Eigenvalues --- 0.05724 0.05797 0.06680 0.07952 0.08468 Eigenvalues --- 0.11221 0.14256 0.15010 0.15385 0.15679 Eigenvalues --- 0.16013 0.16116 0.16261 0.16313 0.16629 Eigenvalues --- 0.17581 0.17972 0.18174 0.25349 0.27348 Eigenvalues --- 0.29315 0.29816 0.32175 0.33514 0.34037 Eigenvalues --- 0.34118 0.34132 0.34211 0.34376 0.34468 Eigenvalues --- 0.34524 0.34629 0.34820 0.353831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.31814352D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03200 -0.03200 Iteration 1 RMS(Cart)= 0.00020966 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90115 -0.00004 -0.00002 -0.00015 -0.00017 2.90098 R2 2.07046 0.00001 0.00001 0.00001 0.00002 2.07048 R3 2.06770 0.00003 -0.00001 0.00007 0.00007 2.06777 R4 2.07181 -0.00002 0.00000 -0.00006 -0.00006 2.07175 R5 2.95047 0.00003 -0.00001 0.00018 0.00017 2.95063 R6 2.07188 0.00001 -0.00001 0.00003 0.00002 2.07190 R7 2.06659 0.00000 0.00000 -0.00001 -0.00000 2.06659 R8 2.89121 -0.00005 0.00000 -0.00017 -0.00016 2.89105 R9 2.89438 -0.00001 -0.00001 -0.00006 -0.00007 2.89431 R10 3.52796 -0.00001 -0.00002 0.00004 0.00002 3.52798 R11 2.07083 -0.00000 0.00000 -0.00002 -0.00001 2.07081 R12 2.06656 0.00001 0.00001 0.00000 0.00001 2.06657 R13 2.06663 -0.00000 0.00000 -0.00001 -0.00000 2.06663 R14 2.06723 -0.00001 0.00000 -0.00002 -0.00002 2.06721 R15 2.07525 0.00002 -0.00000 0.00008 0.00007 2.07533 R16 2.06738 0.00001 -0.00000 0.00004 0.00004 2.06742 A1 1.90790 0.00002 0.00003 0.00014 0.00018 1.90807 A2 1.95425 0.00000 -0.00008 0.00009 0.00002 1.95427 A3 1.96472 0.00000 0.00005 -0.00003 0.00002 1.96474 A4 1.87648 -0.00001 -0.00001 -0.00008 -0.00009 1.87640 A5 1.87234 -0.00002 -0.00001 -0.00011 -0.00012 1.87222 A6 1.88434 -0.00000 0.00001 -0.00003 -0.00002 1.88433 A7 2.03291 -0.00003 0.00001 -0.00017 -0.00016 2.03275 A8 1.91006 -0.00100 0.00008 0.00031 0.00038 1.91044 A9 1.87975 0.00105 -0.00005 0.00009 0.00004 1.87979 A10 1.88925 0.00003 0.00001 -0.00009 -0.00007 1.88918 A11 1.89501 -0.00002 -0.00006 -0.00006 -0.00013 1.89489 A12 1.84826 -0.00002 0.00001 -0.00008 -0.00007 1.84820 A13 2.00322 -0.00034 0.00002 0.00001 0.00003 2.00325 A14 1.93072 -0.00003 -0.00003 0.00007 0.00004 1.93076 A15 1.88750 -0.00002 0.00002 -0.00025 -0.00023 1.88727 A16 1.92002 0.00114 -0.00009 0.00015 0.00006 1.92008 A17 1.85980 -0.00082 0.00009 -0.00010 -0.00002 1.85978 A18 1.85504 0.00003 -0.00000 0.00012 0.00011 1.85515 A19 1.91743 -0.00001 -0.00001 -0.00003 -0.00004 1.91739 A20 1.95410 0.00001 0.00003 0.00002 0.00005 1.95415 A21 1.92266 -0.00000 -0.00000 0.00001 0.00001 1.92267 A22 1.89198 -0.00000 -0.00000 -0.00001 -0.00001 1.89197 A23 1.88882 0.00001 0.00001 0.00003 0.00004 1.88886 A24 1.88730 -0.00000 -0.00002 -0.00002 -0.00004 1.88726 A25 1.93948 -0.00001 0.00005 -0.00013 -0.00009 1.93939 A26 1.90320 0.00003 0.00001 0.00017 0.00018 1.90338 A27 1.94548 0.00003 -0.00003 0.00022 0.00019 1.94567 A28 1.88821 -0.00001 -0.00002 -0.00011 -0.00013 1.88808 A29 1.89502 -0.00001 -0.00000 -0.00009 -0.00010 1.89492 A30 1.89099 -0.00002 -0.00001 -0.00007 -0.00007 1.89092 D1 3.12670 -0.00053 -0.00002 -0.00034 -0.00036 3.12634 D2 0.97748 0.00027 -0.00011 -0.00035 -0.00046 0.97702 D3 -1.02407 0.00025 -0.00013 -0.00047 -0.00060 -1.02467 D4 -1.07903 -0.00053 -0.00005 -0.00029 -0.00034 -1.07937 D5 3.05494 0.00028 -0.00014 -0.00030 -0.00044 3.05450 D6 1.05339 0.00025 -0.00017 -0.00042 -0.00058 1.05281 D7 1.04784 -0.00053 -0.00006 -0.00027 -0.00034 1.04750 D8 -1.10138 0.00028 -0.00015 -0.00029 -0.00044 -1.10182 D9 -3.10293 0.00025 -0.00017 -0.00040 -0.00058 -3.10351 D10 0.26180 0.00261 -0.00000 0.00000 0.00000 0.26180 D11 -1.92325 0.00136 0.00013 -0.00027 -0.00014 -1.92339 D12 2.33505 0.00134 0.00013 -0.00030 -0.00016 2.33489 D13 2.42177 0.00127 0.00012 0.00022 0.00034 2.42211 D14 0.23672 0.00002 0.00025 -0.00005 0.00020 0.23692 D15 -1.78816 0.00001 0.00025 -0.00008 0.00017 -1.78799 D16 -1.86260 0.00126 0.00010 0.00005 0.00016 -1.86244 D17 2.23553 0.00000 0.00023 -0.00022 0.00002 2.23555 D18 0.21066 -0.00001 0.00024 -0.00025 -0.00001 0.21065 D19 -1.09580 -0.00048 -0.00009 -0.00013 -0.00021 -1.09602 D20 1.00737 -0.00048 -0.00008 -0.00015 -0.00023 1.00714 D21 3.10818 -0.00048 -0.00009 -0.00015 -0.00024 3.10794 D22 1.09483 0.00016 -0.00018 0.00010 -0.00009 1.09474 D23 -3.08519 0.00016 -0.00017 0.00007 -0.00010 -3.08529 D24 -0.98437 0.00016 -0.00019 0.00007 -0.00012 -0.98448 D25 3.09866 0.00032 -0.00019 0.00025 0.00007 3.09873 D26 -1.08136 0.00032 -0.00018 0.00023 0.00005 -1.08130 D27 1.01946 0.00032 -0.00019 0.00023 0.00004 1.01950 D28 -1.00462 0.00014 -0.00003 0.00019 0.00016 -1.00445 D29 1.07522 0.00013 -0.00002 0.00009 0.00007 1.07529 D30 -3.12100 0.00014 -0.00004 0.00025 0.00022 -3.12078 D31 3.04721 -0.00026 0.00004 0.00001 0.00005 3.04726 D32 -1.15615 -0.00027 0.00005 -0.00009 -0.00004 -1.15619 D33 0.93083 -0.00026 0.00003 0.00007 0.00010 0.93093 D34 1.04035 0.00012 -0.00002 -0.00000 -0.00002 1.04033 D35 3.12019 0.00012 -0.00000 -0.00011 -0.00011 3.12007 D36 -1.07603 0.00013 -0.00002 0.00006 0.00003 -1.07599 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-7.459434D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5613 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0936 -DE/DX = 0.0 ! ! R8 R(3,4) 1.53 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5316 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8669 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0958 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0982 -DE/DX = 0.0 ! ! R16 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3144 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9703 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.57 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5146 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2773 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9648 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.477 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.4384 -DE/DX = -0.001 ! ! A9 A(1,2,12) 107.7016 -DE/DX = 0.0011 ! ! A10 A(3,2,11) 108.2461 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.5763 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.8976 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7761 -DE/DX = -0.0003 ! ! A14 A(2,3,13) 110.622 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.1456 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.009 -DE/DX = 0.0011 ! ! A17 A(4,3,17) 106.5587 -DE/DX = -0.0008 ! ! A18 A(13,3,17) 106.2857 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8604 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9617 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.1605 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4027 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2214 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1342 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1237 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.0451 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.4675 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1864 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5768 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.346 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.1467 -DE/DX = -0.0005 ! ! D2 D(8,1,2,11) 56.0053 -DE/DX = 0.0003 ! ! D3 D(8,1,2,12) -58.6748 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -61.8236 -DE/DX = -0.0005 ! ! D5 D(9,1,2,11) 175.0349 -DE/DX = 0.0003 ! ! D6 D(9,1,2,12) 60.3548 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 60.0368 -DE/DX = -0.0005 ! ! D8 D(10,1,2,11) -63.1046 -DE/DX = 0.0003 ! ! D9 D(10,1,2,12) -177.7847 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 14.9998 -DE/DX = 0.0026 ! ! D11 D(1,2,3,13) -110.1944 -DE/DX = 0.0014 ! ! D12 D(1,2,3,17) 133.7888 -DE/DX = 0.0013 ! ! D13 D(11,2,3,4) 138.7571 -DE/DX = 0.0013 ! ! D14 D(11,2,3,13) 13.563 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -102.4539 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -106.7192 -DE/DX = 0.0013 ! ! D17 D(12,2,3,13) 128.0867 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 12.0698 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.7849 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) 57.7178 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 178.0858 -DE/DX = -0.0005 ! ! D22 D(13,3,4,5) 62.7291 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) -176.7681 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -56.4002 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 177.54 -DE/DX = 0.0003 ! ! D26 D(17,3,4,6) -61.9572 -DE/DX = 0.0003 ! ! D27 D(17,3,4,7) 58.4107 -DE/DX = 0.0003 ! ! D28 D(2,3,13,14) -57.5604 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 61.6053 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) -178.8199 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 174.5921 -DE/DX = -0.0003 ! ! D32 D(4,3,13,15) -66.2422 -DE/DX = -0.0003 ! ! D33 D(4,3,13,16) 53.3325 -DE/DX = -0.0003 ! ! D34 D(17,3,13,14) 59.6078 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) 178.7735 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -61.6518 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01180953 RMS(Int)= 0.00787842 Iteration 2 RMS(Cart)= 0.00008332 RMS(Int)= 0.00787826 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00787826 Iteration 1 RMS(Cart)= 0.00790652 RMS(Int)= 0.00526518 Iteration 2 RMS(Cart)= 0.00529330 RMS(Int)= 0.00581819 Iteration 3 RMS(Cart)= 0.00354219 RMS(Int)= 0.00669355 Iteration 4 RMS(Cart)= 0.00236971 RMS(Int)= 0.00742909 Iteration 5 RMS(Cart)= 0.00158505 RMS(Int)= 0.00796915 Iteration 6 RMS(Cart)= 0.00106008 RMS(Int)= 0.00834748 Iteration 7 RMS(Cart)= 0.00070893 RMS(Int)= 0.00860709 Iteration 8 RMS(Cart)= 0.00047408 RMS(Int)= 0.00878337 Iteration 9 RMS(Cart)= 0.00031701 RMS(Int)= 0.00890236 Iteration 10 RMS(Cart)= 0.00021198 RMS(Int)= 0.00898241 Iteration 11 RMS(Cart)= 0.00014175 RMS(Int)= 0.00903615 Iteration 12 RMS(Cart)= 0.00009478 RMS(Int)= 0.00907217 Iteration 13 RMS(Cart)= 0.00006338 RMS(Int)= 0.00909630 Iteration 14 RMS(Cart)= 0.00004238 RMS(Int)= 0.00911245 Iteration 15 RMS(Cart)= 0.00002834 RMS(Int)= 0.00912326 Iteration 16 RMS(Cart)= 0.00001895 RMS(Int)= 0.00913049 Iteration 17 RMS(Cart)= 0.00001267 RMS(Int)= 0.00913533 Iteration 18 RMS(Cart)= 0.00000847 RMS(Int)= 0.00913856 Iteration 19 RMS(Cart)= 0.00000566 RMS(Int)= 0.00914072 Iteration 20 RMS(Cart)= 0.00000379 RMS(Int)= 0.00914217 Iteration 21 RMS(Cart)= 0.00000253 RMS(Int)= 0.00914314 Iteration 22 RMS(Cart)= 0.00000169 RMS(Int)= 0.00914378 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.00914422 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00914451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056023 -0.184188 0.043482 2 6 0 0.001797 0.121366 1.546874 3 6 0 1.409006 0.043983 2.219073 4 6 0 2.577353 0.151097 1.237147 5 1 0 2.565012 -0.701968 0.549346 6 1 0 2.532876 1.070899 0.647209 7 1 0 3.527262 0.139850 1.778941 8 1 0 -1.095747 -0.129749 -0.297793 9 1 0 0.521301 0.536779 -0.543362 10 1 0 0.313134 -1.188315 -0.196403 11 1 0 -0.661184 -0.590294 2.052958 12 1 0 -0.420193 1.111981 1.738163 13 6 0 1.512482 -1.198743 3.108342 14 1 0 0.728409 -1.203953 3.871148 15 1 0 1.391411 -2.095770 2.486425 16 1 0 2.484495 -1.254421 3.607380 17 17 0 1.593759 1.517101 3.351001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535218 0.000000 3 C 2.632787 1.561434 0.000000 4 C 2.910657 2.594283 1.529931 0.000000 5 H 2.719159 2.871065 2.163511 1.095875 0.000000 6 H 2.939749 2.849100 2.188240 1.093636 1.775857 7 H 3.994591 3.533143 2.165622 1.093615 1.773834 8 H 1.095654 2.161124 3.555078 3.990812 3.800821 9 H 1.094295 2.193522 2.943113 2.747055 2.627787 10 H 1.096400 2.202546 2.924725 2.995961 2.421494 11 H 2.137553 1.096415 2.171541 3.421014 3.561132 12 H 2.164397 1.093611 2.172064 3.187412 3.689871 13 C 3.589276 2.542252 1.531626 2.541140 2.811239 14 H 4.038104 2.772487 2.179429 3.491808 3.828769 15 H 3.423038 2.780194 2.156463 2.831179 2.659380 16 H 4.505663 3.507458 2.184016 2.757192 3.108578 17 Cl 4.068887 2.781599 1.866942 2.702185 3.703629 6 7 8 9 10 6 H 0.000000 7 H 1.771010 0.000000 8 H 3.937193 5.075207 0.000000 9 H 2.397744 3.819221 1.766184 0.000000 10 H 3.277649 3.999578 1.765159 1.771909 0.000000 11 H 3.864934 4.260432 2.434538 3.067481 2.523202 12 H 3.148409 4.065600 2.478585 2.534289 3.093812 13 C 3.499951 2.760159 4.421240 4.162862 3.515663 14 H 4.338760 3.743891 4.675631 4.749836 4.088725 15 H 3.835812 3.171813 4.219368 4.106948 3.030466 16 H 3.764581 2.524786 5.416031 4.928609 4.380404 17 Cl 2.896813 2.847214 4.822785 4.156592 4.641481 11 12 13 14 15 11 H 0.000000 12 H 1.747831 0.000000 13 C 2.491761 3.309391 0.000000 14 H 2.369254 3.351486 1.093925 0.000000 15 H 2.582150 3.759185 1.098224 1.775491 0.000000 16 H 3.571077 4.187008 1.094051 1.776502 1.777425 17 Cl 3.348253 2.611775 2.727875 2.902330 3.720387 16 17 16 H 0.000000 17 Cl 2.922410 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6689343 1.8834675 1.7579652 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3224457665 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.83D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004081 0.012753 0.011081 Rot= 0.999995 -0.001485 -0.001672 0.002037 Ang= -0.35 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363921498 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382861 0.000975447 -0.000154821 2 6 -0.000780259 0.000150644 0.000884581 3 6 -0.001723821 -0.000611946 -0.001229869 4 6 0.000770509 -0.002156288 0.000945941 5 1 0.000415120 -0.000145887 -0.000297237 6 1 -0.000619505 -0.000130668 0.000464611 7 1 0.000136490 -0.000099640 -0.000098515 8 1 0.000005014 0.000006255 0.000033969 9 1 -0.000085383 -0.000188544 -0.000593618 10 1 0.000096987 0.000068446 0.000611186 11 1 0.000098281 0.001022624 0.002601350 12 1 -0.000074102 0.000129126 -0.002851724 13 6 0.002711832 0.000172152 -0.002213629 14 1 0.000055710 0.000476592 -0.000369296 15 1 0.000038268 -0.000115893 -0.000023940 16 1 0.000135939 -0.000141962 -0.000022562 17 17 -0.001563942 0.000589542 0.002313572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851724 RMS 0.001010550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003883047 RMS 0.000953108 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 5 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00315 0.00417 0.00481 0.01241 0.03597 Eigenvalues --- 0.04488 0.05277 0.05451 0.05484 0.05649 Eigenvalues --- 0.05723 0.05797 0.06828 0.07863 0.08469 Eigenvalues --- 0.11220 0.14225 0.14984 0.15384 0.15680 Eigenvalues --- 0.16013 0.16113 0.16254 0.16302 0.16648 Eigenvalues --- 0.17582 0.17964 0.18237 0.25340 0.27327 Eigenvalues --- 0.29313 0.29820 0.32152 0.33517 0.34038 Eigenvalues --- 0.34118 0.34132 0.34211 0.34376 0.34468 Eigenvalues --- 0.34524 0.34628 0.34818 0.353671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14514140D-03 EMin= 3.15092873D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03329184 RMS(Int)= 0.00072029 Iteration 2 RMS(Cart)= 0.00081989 RMS(Int)= 0.00016029 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00016029 Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000252 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90114 -0.00009 0.00000 -0.00096 -0.00096 2.90018 R2 2.07049 -0.00002 0.00000 0.00009 0.00009 2.07058 R3 2.06792 0.00015 0.00000 0.00001 0.00001 2.06793 R4 2.07190 -0.00016 0.00000 0.00004 0.00004 2.07193 R5 2.95068 0.00020 0.00000 -0.00274 -0.00274 2.94794 R6 2.07192 0.00048 0.00000 -0.00031 -0.00031 2.07162 R7 2.06662 -0.00035 0.00000 0.00058 0.00058 2.06720 R8 2.89115 -0.00029 0.00000 -0.00150 -0.00150 2.88965 R9 2.89435 -0.00164 0.00000 0.00019 0.00019 2.89454 R10 3.52801 0.00171 0.00000 -0.00348 -0.00348 3.52453 R11 2.07090 0.00029 0.00000 -0.00058 -0.00058 2.07033 R12 2.06667 -0.00034 0.00000 0.00064 0.00064 2.06731 R13 2.06663 0.00007 0.00000 0.00002 0.00002 2.06666 R14 2.06722 -0.00030 0.00000 -0.00033 -0.00033 2.06689 R15 2.07534 0.00010 0.00000 0.00062 0.00062 2.07596 R16 2.06746 0.00012 0.00000 0.00028 0.00028 2.06774 A1 1.90803 -0.00004 0.00000 0.00179 0.00179 1.90981 A2 1.95429 0.00109 0.00000 -0.00094 -0.00094 1.95335 A3 1.96476 -0.00107 0.00000 0.00020 0.00020 1.96496 A4 1.87640 -0.00032 0.00000 0.00014 0.00014 1.87654 A5 1.87221 0.00036 0.00000 -0.00116 -0.00116 1.87105 A6 1.88433 -0.00002 0.00000 -0.00006 -0.00006 1.88427 A7 2.03270 -0.00063 0.00000 -0.00654 -0.00694 2.02577 A8 1.87554 0.00173 0.00000 0.04177 0.04189 1.91743 A9 1.91457 -0.00144 0.00000 -0.03637 -0.03643 1.87814 A10 1.89028 -0.00124 0.00000 0.00093 0.00066 1.89094 A11 1.89373 0.00171 0.00000 0.00037 -0.00023 1.89350 A12 1.84823 -0.00011 0.00000 0.00145 0.00189 1.85012 A13 1.99157 0.00126 0.00000 0.00925 0.00883 2.00040 A14 1.92949 0.00234 0.00000 0.00192 0.00177 1.93126 A15 1.88714 -0.00179 0.00000 -0.00212 -0.00242 1.88472 A16 1.95827 -0.00388 0.00000 -0.03947 -0.03934 1.91893 A17 1.83207 0.00190 0.00000 0.03218 0.03212 1.86420 A18 1.85617 0.00009 0.00000 0.00076 0.00111 1.85728 A19 1.91741 0.00077 0.00000 -0.00038 -0.00038 1.91703 A20 1.95415 -0.00119 0.00000 -0.00030 -0.00030 1.95386 A21 1.92264 0.00030 0.00000 0.00047 0.00047 1.92311 A22 1.89197 0.00016 0.00000 0.00000 0.00000 1.89198 A23 1.88884 -0.00038 0.00000 0.00080 0.00080 1.88964 A24 1.88727 0.00036 0.00000 -0.00056 -0.00056 1.88671 A25 1.93939 -0.00080 0.00000 -0.00088 -0.00088 1.93851 A26 1.90338 0.00017 0.00000 0.00155 0.00155 1.90493 A27 1.94567 0.00024 0.00000 0.00144 0.00144 1.94711 A28 1.88807 0.00027 0.00000 -0.00067 -0.00067 1.88740 A29 1.89493 0.00028 0.00000 -0.00047 -0.00047 1.89446 A30 1.89092 -0.00013 0.00000 -0.00105 -0.00106 1.88987 D1 3.10860 -0.00063 0.00000 0.01181 0.01172 3.12032 D2 0.98582 0.00008 0.00000 -0.01749 -0.01771 0.96811 D3 -1.01574 0.00000 0.00000 -0.02312 -0.02282 -1.03856 D4 -1.09712 -0.00037 0.00000 0.01256 0.01248 -1.08465 D5 3.06328 0.00033 0.00000 -0.01674 -0.01695 3.04633 D6 1.06173 0.00026 0.00000 -0.02236 -0.02206 1.03966 D7 1.02979 -0.00037 0.00000 0.01193 0.01185 1.04164 D8 -1.09299 0.00033 0.00000 -0.01737 -0.01758 -1.11057 D9 -3.09454 0.00026 0.00000 -0.02299 -0.02269 -3.11724 D10 0.34906 -0.00102 0.00000 0.00000 -0.00000 0.34906 D11 -1.87763 0.00126 0.00000 0.04476 0.04487 -1.83276 D12 2.38020 0.00089 0.00000 0.04403 0.04396 2.42417 D13 2.46405 -0.00016 0.00000 0.05102 0.05097 2.51502 D14 0.23737 0.00212 0.00000 0.09578 0.09584 0.33320 D15 -1.78799 0.00176 0.00000 0.09505 0.09493 -1.69306 D16 -1.82049 -0.00004 0.00000 0.05339 0.05341 -1.76707 D17 2.23601 0.00224 0.00000 0.09815 0.09829 2.33430 D18 0.21065 0.00187 0.00000 0.09742 0.09738 0.30803 D19 -1.11157 -0.00034 0.00000 0.00881 0.00890 -1.10267 D20 0.99161 -0.00040 0.00000 0.00836 0.00845 1.00006 D21 3.09241 -0.00053 0.00000 0.00777 0.00787 3.10028 D22 1.10025 0.00061 0.00000 -0.01480 -0.01464 1.08561 D23 -3.07976 0.00055 0.00000 -0.01525 -0.01509 -3.09485 D24 -0.97896 0.00042 0.00000 -0.01584 -0.01567 -0.99463 D25 3.10874 -0.00007 0.00000 -0.01457 -0.01484 3.09391 D26 -1.07126 -0.00013 0.00000 -0.01503 -0.01529 -1.08654 D27 1.02954 -0.00026 0.00000 -0.01561 -0.01587 1.01367 D28 -0.99990 0.00042 0.00000 -0.01356 -0.01342 -1.01332 D29 1.07983 0.00037 0.00000 -0.01393 -0.01380 1.06603 D30 -3.11623 0.00046 0.00000 -0.01334 -0.01321 -3.12944 D31 3.03844 -0.00007 0.00000 0.00421 0.00417 3.04261 D32 -1.16502 -0.00012 0.00000 0.00383 0.00379 -1.16123 D33 0.92211 -0.00003 0.00000 0.00443 0.00438 0.92649 D34 1.04466 -0.00043 0.00000 -0.01464 -0.01473 1.02992 D35 3.12438 -0.00048 0.00000 -0.01502 -0.01511 3.10927 D36 -1.07168 -0.00039 0.00000 -0.01443 -0.01452 -1.08620 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.110567 0.001800 NO RMS Displacement 0.033317 0.001200 NO Predicted change in Energy=-6.061276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056579 -0.198534 0.053089 2 6 0 -0.007587 0.131401 1.551113 3 6 0 1.398714 0.061965 2.222714 4 6 0 2.574536 0.151011 1.249179 5 1 0 2.559842 -0.707652 0.568918 6 1 0 2.541556 1.066249 0.650822 7 1 0 3.520527 0.137617 1.797762 8 1 0 -1.092202 -0.138224 -0.299635 9 1 0 0.534891 0.505781 -0.539872 10 1 0 0.302553 -1.210801 -0.167086 11 1 0 -0.685588 -0.531785 2.100905 12 1 0 -0.404234 1.142641 1.680411 13 6 0 1.525639 -1.200109 3.081338 14 1 0 0.749649 -1.231380 3.851499 15 1 0 1.407789 -2.084884 2.440944 16 1 0 2.503132 -1.257601 3.569674 17 17 0 1.552510 1.509961 3.388153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534710 0.000000 3 C 2.625454 1.559985 0.000000 4 C 2.911285 2.599791 1.529136 0.000000 5 H 2.714948 2.874093 2.162306 1.095569 0.000000 6 H 2.950807 2.860523 2.187582 1.093974 1.775884 7 H 3.994066 3.536731 2.165270 1.093627 1.774105 8 H 1.095704 2.162026 3.550631 3.990921 3.796849 9 H 1.094303 2.192410 2.928317 2.736187 2.608115 10 H 1.096420 2.202249 2.921070 3.003706 2.426978 11 H 2.168008 1.096253 2.170643 3.438031 3.593150 12 H 2.137239 1.093916 2.170846 3.168969 3.666708 13 C 3.560458 2.542693 1.531724 2.506495 2.761221 14 H 4.018046 2.778912 2.178754 3.466019 3.785027 15 H 3.377061 2.776150 2.157932 2.789414 2.593931 16 H 4.476619 3.508223 2.185245 2.715508 3.051261 17 Cl 4.078085 2.776517 1.865099 2.732489 3.725669 6 7 8 9 10 6 H 0.000000 7 H 1.770935 0.000000 8 H 3.944404 5.074685 0.000000 9 H 2.399704 3.809737 1.766320 0.000000 10 H 3.296523 4.004275 1.764463 1.771893 0.000000 11 H 3.882126 4.269823 2.466337 3.088659 2.565399 12 H 3.121468 4.053096 2.456522 2.493432 3.074326 13 C 3.475035 2.723354 4.405868 4.123688 3.471068 14 H 4.328320 3.710761 4.671115 4.727365 4.043432 15 H 3.797315 3.133186 4.189298 4.044596 2.964353 16 H 3.731146 2.474145 5.399166 4.885884 4.336833 17 Cl 2.944159 2.878500 4.828126 4.180108 4.648082 11 12 13 14 15 11 H 0.000000 12 H 1.749193 0.000000 13 C 2.509468 3.342975 0.000000 14 H 2.369371 3.417754 1.093748 0.000000 15 H 2.628682 3.778724 1.098553 1.775185 0.000000 16 H 3.584972 4.217019 1.094199 1.776180 1.777134 17 Cl 3.291628 2.623005 2.727515 2.893825 3.720357 16 17 16 H 0.000000 17 Cl 2.931898 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6823587 1.8860842 1.7507746 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3515493346 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.84D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.002079 0.007670 0.006305 Rot= 0.999980 -0.003878 0.002086 -0.004599 Ang= -0.73 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.364508868 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812988 -0.003651064 0.000469809 2 6 0.001414572 0.006636047 -0.000695680 3 6 -0.000665544 -0.006498580 -0.000179886 4 6 0.000254669 0.003791573 0.000148441 5 1 0.000084827 -0.000040528 -0.000004702 6 1 -0.000023295 -0.000028296 -0.000002971 7 1 0.000007267 -0.000036798 -0.000003858 8 1 -0.000003625 0.000037065 0.000075093 9 1 -0.000094164 -0.000089084 0.000109747 10 1 0.000089404 -0.000115227 -0.000012575 11 1 -0.000052349 0.000040698 -0.000075058 12 1 -0.000003427 0.000052982 -0.000056391 13 6 -0.000135949 -0.000279086 0.000048449 14 1 -0.000041785 -0.000030944 0.000107343 15 1 0.000027800 0.000230247 0.000018748 16 1 -0.000037387 0.000118793 -0.000110274 17 17 -0.000008027 -0.000137797 0.000163765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006636047 RMS 0.001522571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003312372 RMS 0.000644453 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 5 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.87D-04 DEPred=-6.06D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.2810D+00 7.2436D-01 Trust test= 9.69D-01 RLast= 2.41D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00417 0.00481 0.01287 0.03660 Eigenvalues --- 0.04466 0.05279 0.05452 0.05480 0.05642 Eigenvalues --- 0.05719 0.05792 0.06595 0.07917 0.08454 Eigenvalues --- 0.11281 0.14242 0.14988 0.15379 0.15669 Eigenvalues --- 0.16014 0.16122 0.16255 0.16323 0.16601 Eigenvalues --- 0.17583 0.18020 0.18152 0.25508 0.27358 Eigenvalues --- 0.29316 0.29855 0.32138 0.33513 0.34028 Eigenvalues --- 0.34119 0.34130 0.34212 0.34374 0.34473 Eigenvalues --- 0.34525 0.34651 0.34844 0.353611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.01581010D-06 EMin= 3.15416500D-03 Quartic linear search produced a step of 0.02150. Iteration 1 RMS(Cart)= 0.00250190 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90018 0.00022 -0.00002 0.00082 0.00080 2.90098 R2 2.07058 -0.00002 0.00000 -0.00010 -0.00010 2.07048 R3 2.06793 -0.00017 0.00000 -0.00043 -0.00043 2.06750 R4 2.07193 0.00014 0.00000 0.00038 0.00038 2.07232 R5 2.94794 -0.00028 -0.00006 -0.00160 -0.00166 2.94628 R6 2.07162 -0.00003 -0.00001 -0.00011 -0.00012 2.07150 R7 2.06720 0.00004 0.00001 0.00032 0.00033 2.06753 R8 2.88965 0.00037 -0.00003 0.00130 0.00126 2.89091 R9 2.89454 -0.00001 0.00000 0.00060 0.00060 2.89514 R10 3.52453 -0.00001 -0.00007 -0.00097 -0.00104 3.52348 R11 2.07033 0.00003 -0.00001 0.00006 0.00005 2.07038 R12 2.06731 -0.00002 0.00001 0.00003 0.00004 2.06735 R13 2.06666 0.00000 0.00000 -0.00003 -0.00003 2.06663 R14 2.06689 0.00011 -0.00001 0.00029 0.00028 2.06717 R15 2.07596 -0.00020 0.00001 -0.00064 -0.00062 2.07534 R16 2.06774 -0.00009 0.00001 -0.00023 -0.00022 2.06751 A1 1.90981 -0.00010 0.00004 -0.00084 -0.00081 1.90901 A2 1.95335 -0.00002 -0.00002 -0.00052 -0.00054 1.95281 A3 1.96496 0.00000 0.00000 0.00034 0.00034 1.96530 A4 1.87654 0.00005 0.00000 0.00028 0.00029 1.87683 A5 1.87105 0.00007 -0.00002 0.00071 0.00068 1.87173 A6 1.88427 0.00001 -0.00000 0.00010 0.00010 1.88437 A7 2.02577 0.00047 -0.00015 0.00209 0.00193 2.02769 A8 1.91743 -0.00155 0.00090 -0.00134 -0.00044 1.91699 A9 1.87814 0.00120 -0.00078 -0.00089 -0.00168 1.87647 A10 1.89094 -0.00002 0.00001 0.00071 0.00072 1.89166 A11 1.89350 -0.00016 -0.00000 -0.00012 -0.00013 1.89337 A12 1.85012 0.00005 0.00004 -0.00068 -0.00063 1.84948 A13 2.00040 -0.00032 0.00019 0.00010 0.00028 2.00068 A14 1.93126 -0.00018 0.00004 -0.00146 -0.00142 1.92984 A15 1.88472 0.00007 -0.00005 0.00157 0.00151 1.88624 A16 1.91893 0.00145 -0.00085 -0.00033 -0.00117 1.91776 A17 1.86420 -0.00101 0.00069 0.00124 0.00193 1.86613 A18 1.85728 -0.00006 0.00002 -0.00108 -0.00105 1.85623 A19 1.91703 0.00008 -0.00001 0.00020 0.00020 1.91723 A20 1.95386 -0.00002 -0.00001 0.00004 0.00004 1.95389 A21 1.92311 -0.00001 0.00001 -0.00017 -0.00016 1.92294 A22 1.89198 -0.00002 0.00000 0.00006 0.00006 1.89204 A23 1.88964 -0.00006 0.00002 -0.00047 -0.00046 1.88918 A24 1.88671 0.00002 -0.00001 0.00032 0.00031 1.88702 A25 1.93851 0.00015 -0.00002 0.00102 0.00101 1.93952 A26 1.90493 -0.00016 0.00003 -0.00104 -0.00101 1.90392 A27 1.94711 -0.00020 0.00003 -0.00133 -0.00130 1.94581 A28 1.88740 0.00005 -0.00001 0.00074 0.00073 1.88813 A29 1.89446 0.00004 -0.00001 0.00030 0.00029 1.89475 A30 1.88987 0.00013 -0.00002 0.00037 0.00035 1.89021 D1 3.12032 -0.00066 0.00025 -0.00272 -0.00247 3.11785 D2 0.96811 0.00030 -0.00038 -0.00414 -0.00453 0.96358 D3 -1.03856 0.00038 -0.00049 -0.00215 -0.00264 -1.04120 D4 -1.08465 -0.00068 0.00027 -0.00325 -0.00298 -1.08763 D5 3.04633 0.00027 -0.00036 -0.00467 -0.00504 3.04129 D6 1.03966 0.00036 -0.00047 -0.00268 -0.00315 1.03651 D7 1.04164 -0.00068 0.00025 -0.00326 -0.00300 1.03864 D8 -1.11057 0.00027 -0.00038 -0.00468 -0.00506 -1.11563 D9 -3.11724 0.00036 -0.00049 -0.00269 -0.00317 -3.12041 D10 0.34906 0.00331 -0.00000 0.00000 0.00000 0.34906 D11 -1.83276 0.00175 0.00096 0.00156 0.00253 -1.83023 D12 2.42417 0.00188 0.00095 0.00274 0.00369 2.42785 D13 2.51502 0.00157 0.00110 0.00032 0.00141 2.51643 D14 0.33320 0.00001 0.00206 0.00188 0.00394 0.33715 D15 -1.69306 0.00014 0.00204 0.00306 0.00510 -1.68796 D16 -1.76707 0.00154 0.00115 -0.00018 0.00097 -1.76610 D17 2.33430 -0.00002 0.00211 0.00139 0.00350 2.33780 D18 0.30803 0.00011 0.00209 0.00257 0.00466 0.31269 D19 -1.10267 -0.00053 0.00019 -0.00199 -0.00180 -1.10447 D20 1.00006 -0.00051 0.00018 -0.00174 -0.00156 0.99850 D21 3.10028 -0.00050 0.00017 -0.00143 -0.00125 3.09902 D22 1.08561 0.00016 -0.00031 -0.00413 -0.00445 1.08116 D23 -3.09485 0.00018 -0.00032 -0.00389 -0.00421 -3.09906 D24 -0.99463 0.00019 -0.00034 -0.00357 -0.00390 -0.99853 D25 3.09391 0.00028 -0.00032 -0.00490 -0.00522 3.08869 D26 -1.08654 0.00031 -0.00033 -0.00465 -0.00499 -1.09153 D27 1.01367 0.00031 -0.00034 -0.00433 -0.00468 1.00899 D28 -1.01332 0.00018 -0.00029 -0.00181 -0.00210 -1.01542 D29 1.06603 0.00023 -0.00030 -0.00094 -0.00123 1.06480 D30 -3.12944 0.00016 -0.00028 -0.00199 -0.00227 -3.13171 D31 3.04261 -0.00036 0.00009 -0.00061 -0.00052 3.04209 D32 -1.16123 -0.00031 0.00008 0.00027 0.00035 -1.16088 D33 0.92649 -0.00038 0.00009 -0.00078 -0.00069 0.92580 D34 1.02992 0.00013 -0.00032 -0.00132 -0.00164 1.02828 D35 3.10927 0.00018 -0.00032 -0.00045 -0.00077 3.10850 D36 -1.08620 0.00011 -0.00031 -0.00150 -0.00181 -1.08801 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.007318 0.001800 NO RMS Displacement 0.002502 0.001200 NO Predicted change in Energy=-3.812246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057520 -0.199568 0.053014 2 6 0 -0.006343 0.132008 1.551036 3 6 0 1.398835 0.063541 2.223048 4 6 0 2.575927 0.151315 1.249881 5 1 0 2.562984 -0.709158 0.571834 6 1 0 2.542596 1.065004 0.649141 7 1 0 3.521359 0.139925 1.799442 8 1 0 -1.094142 -0.141468 -0.296973 9 1 0 0.531018 0.505808 -0.541183 10 1 0 0.303735 -1.211263 -0.167327 11 1 0 -0.685520 -0.529110 2.101743 12 1 0 -0.402588 1.143889 1.678004 13 6 0 1.524640 -1.200036 3.080197 14 1 0 0.749219 -1.232328 3.851101 15 1 0 1.406265 -2.082943 2.437890 16 1 0 2.502596 -1.258155 3.567266 17 17 0 1.552086 1.508196 3.391815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535133 0.000000 3 C 2.626642 1.559106 0.000000 4 C 2.913873 2.599843 1.529805 0.000000 5 H 2.719540 2.875385 2.163057 1.095595 0.000000 6 H 2.952137 2.860242 2.188218 1.093996 1.775962 7 H 3.996704 3.536445 2.165729 1.093612 1.773823 8 H 1.095651 2.161767 3.550700 3.993481 3.801535 9 H 1.094076 2.192228 2.930815 2.741392 2.616073 10 H 1.096623 2.203020 2.922031 3.004656 2.429543 11 H 2.168011 1.096192 2.170365 3.438849 3.595249 12 H 2.136479 1.094091 2.170104 3.168604 3.667699 13 C 3.559214 2.540980 1.532044 2.506274 2.758805 14 H 4.017821 2.778954 2.179871 3.466652 3.783787 15 H 3.373040 2.772720 2.157222 2.787721 2.589875 16 H 4.474904 3.506067 2.184511 2.713348 3.045925 17 Cl 4.081040 2.776880 1.864546 2.734458 3.727046 6 7 8 9 10 6 H 0.000000 7 H 1.771141 0.000000 8 H 3.946716 5.077104 0.000000 9 H 2.403334 3.815041 1.766281 0.000000 10 H 3.295529 4.005871 1.765029 1.771937 0.000000 11 H 3.882265 4.270459 2.463956 3.088054 2.567614 12 H 3.120720 4.052167 2.455794 2.490694 3.074228 13 C 3.475150 2.724466 4.402711 4.124510 3.469460 14 H 4.329721 3.711757 4.668456 4.728730 4.043101 15 H 3.794791 3.134068 4.183400 4.042594 2.960162 16 H 3.730163 2.473400 5.395911 4.886516 4.334095 17 Cl 2.949541 2.878516 4.830226 4.185193 4.649875 11 12 13 14 15 11 H 0.000000 12 H 1.748865 0.000000 13 C 2.508449 3.342804 0.000000 14 H 2.369229 3.419857 1.093898 0.000000 15 H 2.627348 3.776483 1.098224 1.775506 0.000000 16 H 3.583761 4.216541 1.094080 1.776389 1.776994 17 Cl 3.289648 2.625000 2.726240 2.892406 3.718538 16 17 16 H 0.000000 17 Cl 2.930350 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6852649 1.8843021 1.7498993 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3291080007 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.84D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000724 0.001971 0.001072 Rot= 1.000000 -0.000369 0.000094 -0.000065 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364512605 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602379 -0.003811767 0.000776889 2 6 0.000912264 0.007090903 -0.000967661 3 6 -0.000363535 -0.007151559 -0.000162036 4 6 0.000033357 0.003942938 0.000354271 5 1 -0.000012841 -0.000009228 0.000003120 6 1 -0.000006166 -0.000014420 0.000015597 7 1 0.000009403 -0.000005044 0.000004523 8 1 0.000002065 0.000007258 0.000026924 9 1 0.000009579 -0.000017003 -0.000003604 10 1 0.000002973 -0.000003898 0.000010617 11 1 -0.000005878 -0.000010221 -0.000014094 12 1 0.000016947 0.000008136 -0.000011448 13 6 0.000000427 -0.000055870 0.000025789 14 1 0.000013960 0.000013242 -0.000015564 15 1 -0.000001543 0.000002007 -0.000003094 16 1 0.000006085 0.000010060 -0.000005788 17 17 -0.000014718 0.000004466 -0.000034441 ------------------------------------------------------------------- Cartesian Forces: Max 0.007151559 RMS 0.001624151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003426291 RMS 0.000657036 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 5 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.74D-06 DEPred=-3.81D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.2810D+00 6.0415D-02 Trust test= 9.80D-01 RLast= 2.01D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00326 0.00416 0.00482 0.01265 0.03697 Eigenvalues --- 0.04469 0.05284 0.05448 0.05486 0.05654 Eigenvalues --- 0.05720 0.05799 0.06821 0.07921 0.08332 Eigenvalues --- 0.11271 0.14236 0.14894 0.15336 0.15442 Eigenvalues --- 0.16007 0.16167 0.16193 0.16374 0.16579 Eigenvalues --- 0.17595 0.18113 0.18256 0.25009 0.27332 Eigenvalues --- 0.29309 0.29860 0.32188 0.33511 0.34031 Eigenvalues --- 0.34119 0.34126 0.34201 0.34347 0.34432 Eigenvalues --- 0.34538 0.34645 0.34948 0.353461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.99990375D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92305 0.07695 Iteration 1 RMS(Cart)= 0.00042849 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90098 0.00005 -0.00006 0.00028 0.00022 2.90120 R2 2.07048 -0.00001 0.00001 -0.00004 -0.00003 2.07045 R3 2.06750 -0.00000 0.00003 -0.00005 -0.00002 2.06748 R4 2.07232 0.00000 -0.00003 0.00004 0.00001 2.07233 R5 2.94628 -0.00008 0.00013 -0.00047 -0.00035 2.94594 R6 2.07150 0.00000 0.00001 -0.00001 0.00000 2.07150 R7 2.06753 -0.00000 -0.00003 0.00004 0.00001 2.06755 R8 2.89091 0.00000 -0.00010 0.00013 0.00003 2.89094 R9 2.89514 0.00003 -0.00005 0.00017 0.00013 2.89527 R10 3.52348 -0.00002 0.00008 -0.00020 -0.00012 3.52336 R11 2.07038 0.00000 -0.00000 0.00003 0.00002 2.07040 R12 2.06735 -0.00002 -0.00000 -0.00006 -0.00006 2.06729 R13 2.06663 0.00001 0.00000 0.00002 0.00002 2.06665 R14 2.06717 -0.00002 -0.00002 -0.00004 -0.00006 2.06710 R15 2.07534 0.00000 0.00005 -0.00006 -0.00001 2.07533 R16 2.06751 0.00000 0.00002 -0.00001 0.00001 2.06752 A1 1.90901 -0.00004 0.00006 -0.00031 -0.00025 1.90876 A2 1.95281 0.00002 0.00004 0.00006 0.00011 1.95291 A3 1.96530 -0.00001 -0.00003 -0.00004 -0.00007 1.96523 A4 1.87683 0.00001 -0.00002 0.00017 0.00014 1.87697 A5 1.87173 0.00002 -0.00005 0.00015 0.00010 1.87183 A6 1.88437 -0.00000 -0.00001 -0.00001 -0.00002 1.88435 A7 2.02769 0.00002 -0.00015 0.00016 0.00001 2.02771 A8 1.91699 -0.00138 0.00003 -0.00011 -0.00008 1.91691 A9 1.87647 0.00137 0.00013 -0.00032 -0.00019 1.87628 A10 1.89166 0.00007 -0.00006 0.00031 0.00026 1.89192 A11 1.89337 -0.00005 0.00001 -0.00011 -0.00010 1.89327 A12 1.84948 -0.00001 0.00005 0.00005 0.00010 1.84958 A13 2.00068 -0.00044 -0.00002 0.00002 -0.00000 2.00068 A14 1.92984 -0.00002 0.00011 0.00004 0.00015 1.92999 A15 1.88624 -0.00002 -0.00012 -0.00002 -0.00014 1.88610 A16 1.91776 0.00147 0.00009 -0.00025 -0.00016 1.91760 A17 1.86613 -0.00108 -0.00015 0.00013 -0.00002 1.86611 A18 1.85623 0.00004 0.00008 0.00010 0.00018 1.85642 A19 1.91723 -0.00002 -0.00002 -0.00011 -0.00013 1.91710 A20 1.95389 -0.00001 -0.00000 -0.00007 -0.00007 1.95382 A21 1.92294 0.00001 0.00001 0.00003 0.00004 1.92298 A22 1.89204 0.00001 -0.00000 0.00007 0.00006 1.89210 A23 1.88918 0.00001 0.00004 -0.00000 0.00003 1.88921 A24 1.88702 0.00001 -0.00002 0.00010 0.00007 1.88710 A25 1.93952 -0.00001 -0.00008 -0.00001 -0.00008 1.93943 A26 1.90392 -0.00000 0.00008 -0.00010 -0.00003 1.90389 A27 1.94581 -0.00002 0.00010 -0.00022 -0.00012 1.94569 A28 1.88813 0.00001 -0.00006 0.00016 0.00010 1.88823 A29 1.89475 0.00001 -0.00002 0.00009 0.00007 1.89482 A30 1.89021 0.00001 -0.00003 0.00010 0.00007 1.89028 D1 3.11785 -0.00068 0.00019 0.00078 0.00097 3.11882 D2 0.96358 0.00035 0.00035 0.00033 0.00068 0.96426 D3 -1.04120 0.00033 0.00020 0.00050 0.00071 -1.04049 D4 -1.08763 -0.00068 0.00023 0.00083 0.00106 -1.08657 D5 3.04129 0.00036 0.00039 0.00038 0.00076 3.04205 D6 1.03651 0.00033 0.00024 0.00055 0.00079 1.03730 D7 1.03864 -0.00068 0.00023 0.00083 0.00106 1.03970 D8 -1.11563 0.00036 0.00039 0.00038 0.00077 -1.11486 D9 -3.12041 0.00033 0.00024 0.00055 0.00079 -3.11961 D10 0.34906 0.00343 -0.00000 0.00000 0.00000 0.34906 D11 -1.83023 0.00180 -0.00019 0.00030 0.00010 -1.83012 D12 2.42785 0.00177 -0.00028 0.00017 -0.00012 2.42774 D13 2.51643 0.00165 -0.00011 0.00023 0.00012 2.51656 D14 0.33715 0.00002 -0.00030 0.00052 0.00022 0.33737 D15 -1.68796 -0.00001 -0.00039 0.00039 0.00000 -1.68796 D16 -1.76610 0.00165 -0.00007 0.00039 0.00032 -1.76578 D17 2.33780 0.00003 -0.00027 0.00069 0.00042 2.33822 D18 0.31269 -0.00000 -0.00036 0.00056 0.00020 0.31289 D19 -1.10447 -0.00063 0.00014 0.00015 0.00029 -1.10418 D20 0.99850 -0.00063 0.00012 0.00011 0.00023 0.99873 D21 3.09902 -0.00063 0.00010 0.00021 0.00031 3.09933 D22 1.08116 0.00021 0.00034 0.00001 0.00035 1.08152 D23 -3.09906 0.00021 0.00032 -0.00003 0.00030 -3.09876 D24 -0.99853 0.00021 0.00030 0.00007 0.00037 -0.99816 D25 3.08869 0.00042 0.00040 0.00007 0.00047 3.08916 D26 -1.09153 0.00042 0.00038 0.00004 0.00042 -1.09111 D27 1.00899 0.00042 0.00036 0.00013 0.00049 1.00948 D28 -1.01542 0.00018 0.00016 -0.00044 -0.00027 -1.01569 D29 1.06480 0.00018 0.00009 -0.00031 -0.00022 1.06458 D30 -3.13171 0.00018 0.00017 -0.00040 -0.00022 -3.13193 D31 3.04209 -0.00035 0.00004 -0.00030 -0.00026 3.04183 D32 -1.16088 -0.00035 -0.00003 -0.00017 -0.00020 -1.16108 D33 0.92580 -0.00035 0.00005 -0.00026 -0.00021 0.92559 D34 1.02828 0.00016 0.00013 -0.00038 -0.00026 1.02803 D35 3.10850 0.00017 0.00006 -0.00026 -0.00020 3.10830 D36 -1.08801 0.00017 0.00014 -0.00034 -0.00021 -1.08821 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.102716D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5591 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5298 -DE/DX = 0.0 ! ! R9 R(3,13) 1.532 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8645 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0956 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0982 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.378 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8875 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.6035 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5343 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2424 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9665 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1783 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.8353 -DE/DX = -0.0014 ! ! A9 A(1,2,12) 107.5136 -DE/DX = 0.0014 ! ! A10 A(3,2,11) 108.3841 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 108.482 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.9676 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6304 -DE/DX = -0.0004 ! ! A14 A(2,3,13) 110.5715 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.0734 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.8796 -DE/DX = 0.0015 ! ! A17 A(4,3,17) 106.9213 -DE/DX = -0.0011 ! ! A18 A(13,3,17) 106.3544 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.849 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9499 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.1765 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4057 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2422 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1185 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1261 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.0864 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.4867 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1816 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5612 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3012 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.6396 -DE/DX = -0.0007 ! ! D2 D(8,1,2,11) 55.2092 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -59.6561 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -62.3164 -DE/DX = -0.0007 ! ! D5 D(9,1,2,11) 174.2532 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 59.3879 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 59.5095 -DE/DX = -0.0007 ! ! D8 D(10,1,2,11) -63.9208 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) -178.7861 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 19.9998 -DE/DX = 0.0034 ! ! D11 D(1,2,3,13) -104.8642 -DE/DX = 0.0018 ! ! D12 D(1,2,3,17) 139.1058 -DE/DX = 0.0018 ! ! D13 D(11,2,3,4) 144.1811 -DE/DX = 0.0016 ! ! D14 D(11,2,3,13) 19.3171 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -96.7129 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -101.19 -DE/DX = 0.0017 ! ! D17 D(12,2,3,13) 133.946 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 17.916 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.2814 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) 57.2097 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 177.561 -DE/DX = -0.0006 ! ! D22 D(13,3,4,5) 61.9461 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) -177.5629 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -57.2116 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 176.9688 -DE/DX = 0.0004 ! ! D26 D(17,3,4,6) -62.5401 -DE/DX = 0.0004 ! ! D27 D(17,3,4,7) 57.8111 -DE/DX = 0.0004 ! ! D28 D(2,3,13,14) -58.179 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 61.0085 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) -179.4336 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 174.299 -DE/DX = -0.0003 ! ! D32 D(4,3,13,15) -66.5135 -DE/DX = -0.0003 ! ! D33 D(4,3,13,16) 53.0444 -DE/DX = -0.0003 ! ! D34 D(17,3,13,14) 58.9163 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 178.1038 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -62.3383 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01183043 RMS(Int)= 0.00787813 Iteration 2 RMS(Cart)= 0.00008260 RMS(Int)= 0.00787797 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00787797 Iteration 1 RMS(Cart)= 0.00791983 RMS(Int)= 0.00526449 Iteration 2 RMS(Cart)= 0.00530156 RMS(Int)= 0.00581755 Iteration 3 RMS(Cart)= 0.00354726 RMS(Int)= 0.00669279 Iteration 4 RMS(Cart)= 0.00237278 RMS(Int)= 0.00742809 Iteration 5 RMS(Cart)= 0.00158688 RMS(Int)= 0.00796790 Iteration 6 RMS(Cart)= 0.00106116 RMS(Int)= 0.00834600 Iteration 7 RMS(Cart)= 0.00070955 RMS(Int)= 0.00860540 Iteration 8 RMS(Cart)= 0.00047442 RMS(Int)= 0.00878152 Iteration 9 RMS(Cart)= 0.00031720 RMS(Int)= 0.00890039 Iteration 10 RMS(Cart)= 0.00021208 RMS(Int)= 0.00898034 Iteration 11 RMS(Cart)= 0.00014179 RMS(Int)= 0.00903400 Iteration 12 RMS(Cart)= 0.00009480 RMS(Int)= 0.00906997 Iteration 13 RMS(Cart)= 0.00006338 RMS(Int)= 0.00909406 Iteration 14 RMS(Cart)= 0.00004237 RMS(Int)= 0.00911018 Iteration 15 RMS(Cart)= 0.00002833 RMS(Int)= 0.00912097 Iteration 16 RMS(Cart)= 0.00001894 RMS(Int)= 0.00912818 Iteration 17 RMS(Cart)= 0.00001266 RMS(Int)= 0.00913301 Iteration 18 RMS(Cart)= 0.00000847 RMS(Int)= 0.00913624 Iteration 19 RMS(Cart)= 0.00000566 RMS(Int)= 0.00913839 Iteration 20 RMS(Cart)= 0.00000378 RMS(Int)= 0.00913984 Iteration 21 RMS(Cart)= 0.00000253 RMS(Int)= 0.00914080 Iteration 22 RMS(Cart)= 0.00000169 RMS(Int)= 0.00914145 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.00914188 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00914217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056980 -0.229703 0.062442 2 6 0 0.007093 0.152937 1.547950 3 6 0 1.408675 0.055263 2.223487 4 6 0 2.579477 0.186210 1.247475 5 1 0 2.571976 -0.652851 0.542932 6 1 0 2.532982 1.117815 0.675790 7 1 0 3.527986 0.167935 1.791552 8 1 0 -1.093504 -0.161199 -0.285904 9 1 0 0.544506 0.441381 -0.558055 10 1 0 0.281329 -1.256247 -0.123351 11 1 0 -0.686917 -0.497893 2.092412 12 1 0 -0.369691 1.171683 1.679396 13 6 0 1.507445 -1.215633 3.073490 14 1 0 0.726189 -1.239726 3.838742 15 1 0 1.378969 -2.092411 2.424759 16 1 0 2.480896 -1.292941 3.566921 17 17 0 1.584718 1.491034 3.399890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535335 0.000000 3 C 2.626684 1.558948 0.000000 4 C 2.920306 2.590087 1.529877 0.000000 5 H 2.705796 2.870188 2.163091 1.095655 0.000000 6 H 2.983270 2.841085 2.188252 1.094017 1.776071 7 H 3.999990 3.529341 2.165812 1.093628 1.773893 8 H 1.095637 2.161716 3.550324 3.995339 3.790044 9 H 1.094146 2.192549 2.938171 2.732427 2.553459 10 H 1.096706 2.203237 2.915239 3.039956 2.460708 11 H 2.142318 1.096206 2.171328 3.442564 3.611826 12 H 2.162455 1.094116 2.169104 3.139316 3.643334 13 C 3.533538 2.539942 1.532135 2.539438 2.802441 14 H 3.986721 2.775668 2.179870 3.490363 3.822789 15 H 3.333493 2.773522 2.157290 2.831842 2.652711 16 H 4.455633 3.505211 2.184520 2.752714 3.092333 17 Cl 4.098130 2.776524 1.864498 2.706474 3.705824 6 7 8 9 10 6 H 0.000000 7 H 1.771223 0.000000 8 H 3.963853 5.077629 0.000000 9 H 2.435975 3.807437 1.766421 0.000000 10 H 3.368195 4.029383 1.765140 1.772053 0.000000 11 H 3.871056 4.277762 2.436198 3.069790 2.534207 12 H 3.071748 4.026409 2.482515 2.524932 3.093310 13 C 3.499381 2.764093 4.377476 4.106223 3.424150 14 H 4.338982 3.744671 4.635430 4.710728 3.987023 15 H 3.833561 3.182513 4.146130 4.001701 2.897732 16 H 3.764717 2.526359 5.376006 4.875747 4.296225 17 Cl 2.908474 2.848444 4.846424 4.224825 4.653988 11 12 13 14 15 11 H 0.000000 12 H 1.748914 0.000000 13 C 2.508563 3.341618 0.000000 14 H 2.365767 3.417400 1.093870 0.000000 15 H 2.630746 3.777259 1.098225 1.775540 0.000000 16 H 3.583478 4.214614 1.094101 1.776433 1.777057 17 Cl 3.290236 2.623318 2.727371 2.895982 3.719448 16 17 16 H 0.000000 17 Cl 2.929428 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7205982 1.8701372 1.7556275 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.4405056511 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.95D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.003636 0.011719 0.010136 Rot= 0.999996 -0.001488 -0.001667 0.001839 Ang= -0.33 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364929271 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322754 0.000101448 0.000019335 2 6 -0.000554645 0.001818003 0.000764786 3 6 -0.001924198 -0.002233942 -0.001171735 4 6 0.000687918 -0.001282045 0.000975429 5 1 0.000402645 -0.000167587 -0.000302501 6 1 -0.000652372 -0.000144715 0.000442228 7 1 0.000136753 -0.000101785 -0.000103933 8 1 0.000013737 0.000011705 0.000036133 9 1 -0.000076022 -0.000188912 -0.000586428 10 1 0.000128451 0.000111876 0.000622533 11 1 0.000158573 0.001118465 0.002508365 12 1 -0.000020478 -0.000033756 -0.002854572 13 6 0.002707367 0.000209338 -0.002203130 14 1 0.000064721 0.000488606 -0.000352613 15 1 0.000050656 -0.000111594 -0.000016238 16 1 0.000127141 -0.000134174 -0.000032053 17 17 -0.001573000 0.000539069 0.002254395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854572 RMS 0.001042476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003483379 RMS 0.000929224 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 6 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00326 0.00417 0.00482 0.01265 0.03668 Eigenvalues --- 0.04495 0.05284 0.05450 0.05486 0.05655 Eigenvalues --- 0.05721 0.05800 0.06938 0.07838 0.08332 Eigenvalues --- 0.11272 0.14208 0.14865 0.15341 0.15443 Eigenvalues --- 0.16006 0.16162 0.16186 0.16366 0.16596 Eigenvalues --- 0.17602 0.18178 0.18255 0.25020 0.27309 Eigenvalues --- 0.29308 0.29862 0.32163 0.33513 0.34031 Eigenvalues --- 0.34118 0.34126 0.34202 0.34347 0.34432 Eigenvalues --- 0.34538 0.34644 0.34944 0.353351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.09666552D-03 EMin= 3.25757914D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03243806 RMS(Int)= 0.00066535 Iteration 2 RMS(Cart)= 0.00075479 RMS(Int)= 0.00014792 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014792 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000256 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90136 -0.00012 0.00000 0.00099 0.00099 2.90235 R2 2.07045 -0.00002 0.00000 -0.00020 -0.00020 2.07025 R3 2.06764 0.00018 0.00000 -0.00050 -0.00050 2.06714 R4 2.07247 -0.00017 0.00000 0.00044 0.00044 2.07292 R5 2.94599 -0.00001 0.00000 -0.00676 -0.00676 2.93922 R6 2.07153 0.00048 0.00000 -0.00027 -0.00027 2.07126 R7 2.06758 -0.00037 0.00000 0.00080 0.00080 2.06838 R8 2.89105 -0.00035 0.00000 -0.00014 -0.00014 2.89091 R9 2.89532 -0.00163 0.00000 0.00089 0.00089 2.89621 R10 3.52339 0.00169 0.00000 -0.00327 -0.00327 3.52012 R11 2.07049 0.00032 0.00000 -0.00024 -0.00024 2.07025 R12 2.06739 -0.00033 0.00000 0.00029 0.00029 2.06768 R13 2.06666 0.00007 0.00000 0.00011 0.00011 2.06677 R14 2.06712 -0.00030 0.00000 -0.00034 -0.00034 2.06677 R15 2.07534 0.00009 0.00000 -0.00016 -0.00016 2.07519 R16 2.06755 0.00011 0.00000 -0.00004 -0.00004 2.06751 A1 1.90871 -0.00003 0.00000 -0.00019 -0.00019 1.90851 A2 1.95293 0.00107 0.00000 -0.00074 -0.00074 1.95219 A3 1.96526 -0.00109 0.00000 -0.00039 -0.00039 1.96487 A4 1.87697 -0.00032 0.00000 0.00102 0.00102 1.87799 A5 1.87182 0.00038 0.00000 0.00039 0.00039 1.87220 A6 1.88436 -0.00001 0.00000 0.00004 0.00004 1.88440 A7 2.02770 -0.00087 0.00000 -0.00508 -0.00544 2.02226 A8 1.88197 0.00150 0.00000 0.03807 0.03816 1.92013 A9 1.91126 -0.00107 0.00000 -0.03619 -0.03622 1.87504 A10 1.89312 -0.00116 0.00000 0.00144 0.00118 1.89430 A11 1.89219 0.00175 0.00000 0.00085 0.00033 1.89252 A12 1.84951 -0.00011 0.00000 0.00207 0.00247 1.85198 A13 1.98912 0.00096 0.00000 0.00868 0.00829 1.99741 A14 1.92872 0.00244 0.00000 0.00275 0.00260 1.93133 A15 1.88604 -0.00179 0.00000 -0.00233 -0.00261 1.88343 A16 1.95584 -0.00348 0.00000 -0.03909 -0.03896 1.91688 A17 1.83833 0.00169 0.00000 0.03190 0.03184 1.87017 A18 1.85733 0.00010 0.00000 0.00041 0.00075 1.85808 A19 1.91713 0.00074 0.00000 -0.00051 -0.00051 1.91662 A20 1.95383 -0.00121 0.00000 -0.00118 -0.00118 1.95265 A21 1.92295 0.00032 0.00000 0.00081 0.00081 1.92376 A22 1.89210 0.00017 0.00000 0.00032 0.00032 1.89243 A23 1.88920 -0.00038 0.00000 0.00021 0.00021 1.88940 A24 1.88710 0.00037 0.00000 0.00040 0.00040 1.88750 A25 1.93943 -0.00079 0.00000 -0.00032 -0.00032 1.93912 A26 1.90390 0.00019 0.00000 0.00032 0.00032 1.90422 A27 1.94569 0.00022 0.00000 -0.00083 -0.00083 1.94486 A28 1.88821 0.00026 0.00000 0.00079 0.00079 1.88900 A29 1.89483 0.00028 0.00000 0.00040 0.00039 1.89522 A30 1.89028 -0.00014 0.00000 -0.00031 -0.00031 1.88997 D1 3.10120 -0.00077 0.00000 0.01185 0.01177 3.11297 D2 0.97311 0.00018 0.00000 -0.01624 -0.01644 0.95667 D3 -1.03172 0.00005 0.00000 -0.02045 -0.02018 -1.05190 D4 -1.10421 -0.00052 0.00000 0.01252 0.01245 -1.09176 D5 3.05089 0.00043 0.00000 -0.01556 -0.01576 3.03513 D6 1.04606 0.00030 0.00000 -0.01977 -0.01951 1.02656 D7 1.02211 -0.00054 0.00000 0.01174 0.01167 1.03377 D8 -1.10598 0.00041 0.00000 -0.01634 -0.01654 -1.12253 D9 -3.11081 0.00028 0.00000 -0.02056 -0.02029 -3.13110 D10 0.43633 -0.00027 0.00000 0.00000 -0.00000 0.43633 D11 -1.78440 0.00163 0.00000 0.04384 0.04395 -1.74046 D12 2.47308 0.00121 0.00000 0.04320 0.04313 2.51621 D13 2.55851 0.00018 0.00000 0.04758 0.04754 2.60605 D14 0.33778 0.00209 0.00000 0.09143 0.09149 0.42927 D15 -1.68792 0.00166 0.00000 0.09078 0.09067 -1.59724 D16 -1.72384 0.00036 0.00000 0.05121 0.05123 -1.67261 D17 2.33861 0.00226 0.00000 0.09505 0.09518 2.43379 D18 0.31291 0.00184 0.00000 0.09441 0.09437 0.40728 D19 -1.11969 -0.00052 0.00000 0.00660 0.00669 -1.11301 D20 0.98324 -0.00060 0.00000 0.00589 0.00597 0.98922 D21 3.08384 -0.00071 0.00000 0.00616 0.00625 3.09008 D22 1.08693 0.00067 0.00000 -0.01570 -0.01553 1.07140 D23 -3.09331 0.00059 0.00000 -0.01641 -0.01624 -3.10956 D24 -0.99272 0.00048 0.00000 -0.01614 -0.01597 -1.00869 D25 3.09923 0.00004 0.00000 -0.01612 -0.01638 3.08285 D26 -1.08102 -0.00004 0.00000 -0.01684 -0.01709 -1.09811 D27 1.01957 -0.00015 0.00000 -0.01656 -0.01681 1.00276 D28 -1.01116 0.00040 0.00000 -0.01331 -0.01319 -1.02435 D29 1.06910 0.00036 0.00000 -0.01233 -0.01221 1.05689 D30 -3.12741 0.00045 0.00000 -0.01302 -0.01290 -3.14031 D31 3.03304 -0.00009 0.00000 0.00396 0.00392 3.03696 D32 -1.16988 -0.00013 0.00000 0.00494 0.00491 -1.16498 D33 0.91679 -0.00004 0.00000 0.00424 0.00421 0.92101 D34 1.03235 -0.00039 0.00000 -0.01441 -0.01450 1.01785 D35 3.11261 -0.00044 0.00000 -0.01343 -0.01352 3.09909 D36 -1.08390 -0.00035 0.00000 -0.01413 -0.01422 -1.09811 Item Value Threshold Converged? Maximum Force 0.003363 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.111588 0.001800 NO RMS Displacement 0.032460 0.001200 NO Predicted change in Energy=-5.775466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057748 -0.242964 0.072419 2 6 0 -0.000605 0.163168 1.552505 3 6 0 1.397714 0.072549 2.227537 4 6 0 2.576620 0.185221 1.259142 5 1 0 2.567513 -0.660647 0.563005 6 1 0 2.539952 1.111701 0.678193 7 1 0 3.521392 0.165608 1.809757 8 1 0 -1.090558 -0.167525 -0.285073 9 1 0 0.557363 0.410430 -0.553117 10 1 0 0.269641 -1.276658 -0.093623 11 1 0 -0.708038 -0.438844 2.134296 12 1 0 -0.352385 1.197263 1.622582 13 6 0 1.519764 -1.216557 3.047410 14 1 0 0.746546 -1.267032 3.819254 15 1 0 1.396035 -2.079920 2.380171 16 1 0 2.499056 -1.292653 3.529289 17 17 0 1.542885 1.482514 3.436184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535859 0.000000 3 C 2.619628 1.555370 0.000000 4 C 2.920881 2.593962 1.529806 0.000000 5 H 2.703169 2.872805 2.162562 1.095529 0.000000 6 H 2.991676 2.849310 2.187467 1.094171 1.776301 7 H 3.999439 3.531380 2.166382 1.093689 1.773971 8 H 1.095532 2.161955 3.544340 3.994650 3.787333 9 H 1.093883 2.192284 2.924447 2.722573 2.536461 10 H 1.096941 2.203604 2.912163 3.047822 2.467963 11 H 2.170848 1.096066 2.168964 3.456057 3.639696 12 H 2.136368 1.094538 2.166517 3.120158 3.619438 13 C 3.505281 2.539666 1.532606 2.505959 2.753013 14 H 3.966658 2.782419 2.179922 3.465889 3.779786 15 H 3.288406 2.768949 2.157875 2.789508 2.586269 16 H 4.425952 3.503626 2.184328 2.709926 3.033639 17 Cl 4.105389 2.769708 1.862767 2.736986 3.728024 6 7 8 9 10 6 H 0.000000 7 H 1.771653 0.000000 8 H 3.967985 5.076354 0.000000 9 H 2.436917 3.798497 1.766783 0.000000 10 H 3.384416 4.034461 1.765495 1.772057 0.000000 11 H 3.882507 4.284713 2.464403 3.089449 2.573211 12 H 3.043814 4.013165 2.459003 2.486044 3.074502 13 C 3.474875 2.729227 4.361157 4.066583 3.381199 14 H 4.329081 3.713531 4.629186 4.686928 3.941844 15 H 3.793642 3.144028 4.116301 3.938197 2.834369 16 H 3.729791 2.475578 5.357295 4.830808 4.253944 17 Cl 2.956038 2.879930 4.848238 4.246780 4.657652 11 12 13 14 15 11 H 0.000000 12 H 1.750766 0.000000 13 C 2.530161 3.370697 0.000000 14 H 2.375035 3.479334 1.093690 0.000000 15 H 2.679685 3.790890 1.098141 1.775834 0.000000 16 H 3.600063 4.238623 1.094081 1.776522 1.776772 17 Cl 3.233138 2.638668 2.727024 2.888062 3.718557 16 17 16 H 0.000000 17 Cl 2.936747 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7332770 1.8743916 1.7486413 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.5009000698 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.96D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001877 0.007658 0.005883 Rot= 0.999980 -0.003852 0.002168 -0.004459 Ang= -0.72 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.365485546 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867269 -0.004246235 0.001424456 2 6 0.001110092 0.007733757 -0.001854337 3 6 -0.000092267 -0.008103350 -0.000155016 4 6 -0.000006125 0.004315904 0.000559580 5 1 0.000044668 0.000028055 0.000035477 6 1 0.000021304 0.000036958 -0.000071144 7 1 -0.000038441 0.000028112 -0.000011548 8 1 -0.000008114 -0.000043007 -0.000092175 9 1 -0.000045963 0.000059745 -0.000036605 10 1 -0.000012453 0.000057982 0.000012844 11 1 -0.000007348 0.000083795 0.000110742 12 1 0.000003785 -0.000008946 0.000016672 13 6 -0.000024286 0.000225668 -0.000155739 14 1 -0.000039945 -0.000057406 0.000063106 15 1 0.000001952 -0.000046459 0.000031965 16 1 -0.000020500 -0.000034986 0.000036597 17 17 -0.000019090 -0.000029586 0.000085125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008103350 RMS 0.001826193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003871009 RMS 0.000744074 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 6 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.56D-04 DEPred=-5.78D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.2810D+00 6.9717D-01 Trust test= 9.63D-01 RLast= 2.32D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00417 0.00482 0.01345 0.03710 Eigenvalues --- 0.04473 0.05290 0.05455 0.05493 0.05658 Eigenvalues --- 0.05721 0.05800 0.06794 0.07888 0.08299 Eigenvalues --- 0.11162 0.14233 0.14906 0.15342 0.15442 Eigenvalues --- 0.16006 0.16168 0.16193 0.16374 0.16575 Eigenvalues --- 0.17594 0.18107 0.18269 0.24986 0.27309 Eigenvalues --- 0.29319 0.29860 0.32180 0.33511 0.34031 Eigenvalues --- 0.34119 0.34127 0.34201 0.34349 0.34430 Eigenvalues --- 0.34537 0.34645 0.34962 0.353331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30597194D-06 EMin= 3.25280160D-03 Quartic linear search produced a step of 0.00947. Iteration 1 RMS(Cart)= 0.00276474 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90235 -0.00012 0.00001 -0.00058 -0.00057 2.90178 R2 2.07025 0.00004 -0.00000 0.00011 0.00011 2.07036 R3 2.06714 0.00003 -0.00000 0.00012 0.00012 2.06726 R4 2.07292 -0.00006 0.00000 -0.00019 -0.00018 2.07274 R5 2.93922 0.00024 -0.00006 0.00096 0.00090 2.94012 R6 2.07126 0.00002 -0.00000 0.00005 0.00005 2.07131 R7 2.06838 -0.00001 0.00001 -0.00003 -0.00002 2.06835 R8 2.89091 0.00002 -0.00000 -0.00009 -0.00009 2.89082 R9 2.89621 -0.00009 0.00001 -0.00028 -0.00027 2.89594 R10 3.52012 0.00003 -0.00003 0.00021 0.00018 3.52030 R11 2.07025 -0.00005 -0.00000 -0.00016 -0.00016 2.07009 R12 2.06768 0.00007 0.00000 0.00022 0.00023 2.06791 R13 2.06677 -0.00004 0.00000 -0.00010 -0.00010 2.06668 R14 2.06677 0.00007 -0.00000 0.00020 0.00020 2.06697 R15 2.07519 0.00002 -0.00000 0.00011 0.00011 2.07529 R16 2.06751 0.00000 -0.00000 0.00002 0.00002 2.06754 A1 1.90851 0.00013 -0.00000 0.00085 0.00085 1.90936 A2 1.95219 -0.00001 -0.00001 -0.00006 -0.00007 1.95212 A3 1.96487 -0.00002 -0.00000 -0.00011 -0.00012 1.96475 A4 1.87799 -0.00007 0.00001 -0.00052 -0.00051 1.87748 A5 1.87220 -0.00005 0.00000 -0.00031 -0.00030 1.87190 A6 1.88440 0.00002 0.00000 0.00012 0.00012 1.88452 A7 2.02226 0.00015 -0.00005 0.00053 0.00047 2.02273 A8 1.92013 -0.00151 0.00036 0.00087 0.00123 1.92136 A9 1.87504 0.00153 -0.00034 0.00013 -0.00021 1.87483 A10 1.89430 -0.00005 0.00001 -0.00071 -0.00071 1.89359 A11 1.89252 -0.00006 0.00000 -0.00043 -0.00043 1.89209 A12 1.85198 -0.00003 0.00002 -0.00049 -0.00046 1.85152 A13 1.99741 -0.00044 0.00008 0.00018 0.00025 1.99766 A14 1.93133 -0.00013 0.00002 -0.00049 -0.00047 1.93086 A15 1.88343 0.00001 -0.00002 -0.00013 -0.00016 1.88327 A16 1.91688 0.00174 -0.00037 0.00046 0.00009 1.91697 A17 1.87017 -0.00122 0.00030 0.00027 0.00057 1.87075 A18 1.85808 -0.00001 0.00001 -0.00031 -0.00030 1.85778 A19 1.91662 0.00004 -0.00000 0.00009 0.00009 1.91671 A20 1.95265 0.00006 -0.00001 0.00047 0.00046 1.95311 A21 1.92376 -0.00003 0.00001 -0.00021 -0.00020 1.92356 A22 1.89243 -0.00004 0.00000 -0.00012 -0.00012 1.89231 A23 1.88940 -0.00001 0.00000 -0.00005 -0.00005 1.88935 A24 1.88750 -0.00002 0.00000 -0.00020 -0.00020 1.88731 A25 1.93912 0.00006 -0.00000 0.00041 0.00040 1.93952 A26 1.90422 0.00005 0.00000 0.00045 0.00046 1.90467 A27 1.94486 0.00005 -0.00001 0.00042 0.00042 1.94527 A28 1.88900 -0.00006 0.00001 -0.00051 -0.00050 1.88850 A29 1.89522 -0.00006 0.00000 -0.00048 -0.00047 1.89475 A30 1.88997 -0.00005 -0.00000 -0.00034 -0.00035 1.88963 D1 3.11297 -0.00081 0.00011 -0.00595 -0.00584 3.10713 D2 0.95667 0.00039 -0.00016 -0.00611 -0.00626 0.95041 D3 -1.05190 0.00037 -0.00019 -0.00605 -0.00624 -1.05814 D4 -1.09176 -0.00082 0.00012 -0.00608 -0.00597 -1.09772 D5 3.03513 0.00038 -0.00015 -0.00624 -0.00639 3.02874 D6 1.02656 0.00036 -0.00018 -0.00618 -0.00637 1.02019 D7 1.03377 -0.00082 0.00011 -0.00606 -0.00595 1.02782 D8 -1.12253 0.00039 -0.00016 -0.00622 -0.00638 -1.12890 D9 -3.13110 0.00036 -0.00019 -0.00616 -0.00635 -3.13745 D10 0.43633 0.00387 -0.00000 0.00000 0.00000 0.43633 D11 -1.74046 0.00199 0.00042 -0.00036 0.00006 -1.74039 D12 2.51621 0.00206 0.00041 0.00036 0.00077 2.51698 D13 2.60605 0.00192 0.00045 0.00097 0.00142 2.60747 D14 0.42927 0.00004 0.00087 0.00061 0.00148 0.43075 D15 -1.59724 0.00012 0.00086 0.00133 0.00219 -1.59506 D16 -1.67261 0.00183 0.00049 -0.00020 0.00028 -1.67233 D17 2.43379 -0.00005 0.00090 -0.00056 0.00034 2.43414 D18 0.40728 0.00002 0.00089 0.00016 0.00105 0.40833 D19 -1.11301 -0.00070 0.00006 -0.00452 -0.00446 -1.11747 D20 0.98922 -0.00068 0.00006 -0.00430 -0.00424 0.98497 D21 3.09008 -0.00069 0.00006 -0.00438 -0.00432 3.08576 D22 1.07140 0.00020 -0.00015 -0.00467 -0.00481 1.06659 D23 -3.10956 0.00022 -0.00015 -0.00445 -0.00460 -3.11416 D24 -1.00869 0.00021 -0.00015 -0.00453 -0.00468 -1.01337 D25 3.08285 0.00042 -0.00016 -0.00465 -0.00481 3.07804 D26 -1.09811 0.00043 -0.00016 -0.00443 -0.00460 -1.10270 D27 1.00276 0.00043 -0.00016 -0.00451 -0.00468 0.99808 D28 -1.02435 0.00024 -0.00012 0.00099 0.00086 -1.02349 D29 1.05689 0.00023 -0.00012 0.00089 0.00078 1.05767 D30 -3.14031 0.00024 -0.00012 0.00102 0.00090 -3.13941 D31 3.03696 -0.00039 0.00004 0.00078 0.00081 3.03778 D32 -1.16498 -0.00040 0.00005 0.00068 0.00073 -1.16425 D33 0.92101 -0.00039 0.00004 0.00081 0.00085 0.92186 D34 1.01785 0.00017 -0.00014 0.00040 0.00026 1.01810 D35 3.09909 0.00017 -0.00013 0.00030 0.00017 3.09926 D36 -1.09811 0.00018 -0.00013 0.00043 0.00030 -1.09782 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.010143 0.001800 NO RMS Displacement 0.002765 0.001200 NO Predicted change in Energy=-1.726504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058485 -0.242235 0.072409 2 6 0 -0.000408 0.163707 1.552197 3 6 0 1.398322 0.072471 2.227387 4 6 0 2.577450 0.184548 1.259268 5 1 0 2.570788 -0.663652 0.566078 6 1 0 2.539460 1.108987 0.674936 7 1 0 3.521815 0.168915 1.810605 8 1 0 -1.092169 -0.172205 -0.283828 9 1 0 0.551995 0.414586 -0.554182 10 1 0 0.273893 -1.274101 -0.094455 11 1 0 -0.707857 -0.436997 2.135368 12 1 0 -0.351205 1.198126 1.622217 13 6 0 1.519192 -1.216762 3.046970 14 1 0 0.745335 -1.267575 3.818299 15 1 0 1.395761 -2.080270 2.379769 16 1 0 2.497893 -1.293679 3.529946 17 17 0 1.543368 1.481793 3.436945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535557 0.000000 3 C 2.620163 1.555844 0.000000 4 C 2.922144 2.594531 1.529758 0.000000 5 H 2.708205 2.875413 2.162522 1.095445 0.000000 6 H 2.989675 2.848521 2.187845 1.094291 1.776255 7 H 4.001114 3.531693 2.166156 1.093638 1.773829 8 H 1.095588 2.162353 3.545224 3.996813 3.792244 9 H 1.093945 2.192013 2.927531 2.728366 2.548156 10 H 1.096844 2.203179 2.910077 3.044108 2.466713 11 H 2.171500 1.096091 2.168874 3.456458 3.641916 12 H 2.135938 1.094525 2.166605 3.120271 3.622111 13 C 3.505250 2.539532 1.532464 2.505885 2.750747 14 H 3.965998 2.782071 2.180164 3.466114 3.778087 15 H 3.288938 2.769404 2.158129 2.789500 2.583983 16 H 4.426643 3.503851 2.184509 2.710621 3.030967 17 Cl 4.105886 2.769994 1.862862 2.737599 3.728324 6 7 8 9 10 6 H 0.000000 7 H 1.771581 0.000000 8 H 3.968553 5.078569 0.000000 9 H 2.437815 3.804261 1.766548 0.000000 10 H 3.376961 4.032436 1.765266 1.772104 0.000000 11 H 3.881751 4.285174 2.463802 3.089676 2.576177 12 H 3.043227 4.011863 2.461675 2.483228 3.074023 13 C 3.475140 2.731153 4.359417 4.070019 3.379735 14 H 4.329857 3.715263 4.626413 4.688884 3.941059 15 H 3.792870 3.146885 4.114032 3.942628 2.833775 16 H 3.731704 2.478655 5.356410 4.835782 4.252393 17 Cl 2.959708 2.877999 4.850352 4.248628 4.655889 11 12 13 14 15 11 H 0.000000 12 H 1.750472 0.000000 13 C 2.529584 3.370458 0.000000 14 H 2.373580 3.479203 1.093794 0.000000 15 H 2.680539 3.791261 1.098198 1.775640 0.000000 16 H 3.599387 4.238618 1.094093 1.776313 1.776606 17 Cl 3.231698 2.638771 2.726695 2.888133 3.718562 16 17 16 H 0.000000 17 Cl 2.936496 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7328073 1.8739862 1.7482957 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.4800551767 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.96D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000150 0.001103 0.000188 Rot= 1.000000 -0.000116 -0.000006 0.000109 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365487245 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835490 -0.004304879 0.001292188 2 6 0.001221638 0.007897339 -0.001575574 3 6 -0.000345372 -0.008098631 -0.000239471 4 6 0.000000132 0.004461703 0.000547922 5 1 0.000000537 -0.000009361 -0.000017432 6 1 0.000000970 -0.000005682 0.000004452 7 1 -0.000000455 -0.000007797 -0.000006248 8 1 0.000001595 -0.000006012 -0.000014638 9 1 0.000011638 0.000013117 0.000002650 10 1 -0.000004274 -0.000003205 -0.000023482 11 1 -0.000005170 0.000026096 0.000008049 12 1 -0.000012509 0.000014795 0.000027665 13 6 -0.000020639 0.000042113 -0.000036409 14 1 -0.000009184 0.000002125 0.000011344 15 1 0.000001780 0.000008040 0.000006597 16 1 0.000004437 0.000000776 0.000008885 17 17 -0.000009635 -0.000030538 0.000003502 ------------------------------------------------------------------- Cartesian Forces: Max 0.008098631 RMS 0.001842966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003920650 RMS 0.000751892 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 6 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.70D-06 DEPred=-1.73D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.2810D+00 7.0814D-02 Trust test= 9.84D-01 RLast= 2.36D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00348 0.00409 0.00499 0.01321 0.03707 Eigenvalues --- 0.04465 0.05287 0.05452 0.05490 0.05651 Eigenvalues --- 0.05720 0.05797 0.06648 0.07825 0.07912 Eigenvalues --- 0.11256 0.14221 0.14673 0.15288 0.15429 Eigenvalues --- 0.16024 0.16185 0.16247 0.16361 0.16614 Eigenvalues --- 0.17589 0.18100 0.18138 0.24875 0.27366 Eigenvalues --- 0.29713 0.29892 0.32646 0.33518 0.34035 Eigenvalues --- 0.34105 0.34131 0.34199 0.34397 0.34424 Eigenvalues --- 0.34530 0.34645 0.35057 0.357321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.22582491D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95853 0.04147 Iteration 1 RMS(Cart)= 0.00042847 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 -0.00004 0.00002 -0.00022 -0.00020 2.90158 R2 2.07036 0.00000 -0.00000 0.00002 0.00002 2.07038 R3 2.06726 0.00001 -0.00000 0.00005 0.00004 2.06730 R4 2.07274 0.00000 0.00001 -0.00001 -0.00000 2.07273 R5 2.94012 -0.00000 -0.00004 0.00020 0.00017 2.94029 R6 2.07131 -0.00001 -0.00000 -0.00001 -0.00001 2.07130 R7 2.06835 0.00002 0.00000 0.00005 0.00005 2.06840 R8 2.89082 -0.00001 0.00000 -0.00001 -0.00001 2.89081 R9 2.89594 -0.00005 0.00001 -0.00019 -0.00018 2.89575 R10 3.52030 -0.00002 -0.00001 -0.00027 -0.00028 3.52002 R11 2.07009 0.00002 0.00001 0.00001 0.00002 2.07011 R12 2.06791 -0.00001 -0.00001 -0.00000 -0.00001 2.06790 R13 2.06668 -0.00000 0.00000 -0.00000 -0.00000 2.06668 R14 2.06697 0.00001 -0.00001 0.00006 0.00006 2.06703 R15 2.07529 -0.00001 -0.00000 -0.00002 -0.00002 2.07527 R16 2.06754 0.00001 -0.00000 0.00003 0.00003 2.06756 A1 1.90936 0.00002 -0.00004 0.00024 0.00021 1.90957 A2 1.95212 -0.00003 0.00000 -0.00021 -0.00021 1.95191 A3 1.96475 0.00004 0.00000 0.00023 0.00023 1.96499 A4 1.87748 0.00000 0.00002 -0.00012 -0.00009 1.87739 A5 1.87190 -0.00002 0.00001 -0.00013 -0.00012 1.87178 A6 1.88452 -0.00001 -0.00000 -0.00003 -0.00003 1.88448 A7 2.02273 -0.00006 -0.00002 -0.00027 -0.00029 2.02245 A8 1.92136 -0.00154 -0.00005 0.00033 0.00028 1.92165 A9 1.87483 0.00162 0.00001 0.00022 0.00023 1.87506 A10 1.89359 0.00009 0.00003 0.00002 0.00005 1.89365 A11 1.89209 -0.00003 0.00002 -0.00012 -0.00010 1.89199 A12 1.85152 -0.00004 0.00002 -0.00021 -0.00019 1.85133 A13 1.99766 -0.00053 -0.00001 -0.00010 -0.00011 1.99755 A14 1.93086 -0.00006 0.00002 -0.00025 -0.00023 1.93063 A15 1.88327 0.00002 0.00001 0.00010 0.00011 1.88338 A16 1.91697 0.00174 -0.00000 0.00008 0.00007 1.91705 A17 1.87075 -0.00123 -0.00002 0.00035 0.00032 1.87107 A18 1.85778 0.00000 0.00001 -0.00017 -0.00016 1.85763 A19 1.91671 0.00001 -0.00000 0.00006 0.00006 1.91676 A20 1.95311 -0.00000 -0.00002 0.00002 0.00000 1.95311 A21 1.92356 0.00001 0.00001 0.00004 0.00005 1.92361 A22 1.89231 -0.00000 0.00000 -0.00005 -0.00004 1.89227 A23 1.88935 -0.00001 0.00000 -0.00004 -0.00004 1.88931 A24 1.88731 -0.00000 0.00001 -0.00004 -0.00003 1.88727 A25 1.93952 -0.00000 -0.00002 0.00004 0.00002 1.93954 A26 1.90467 0.00000 -0.00002 0.00007 0.00005 1.90473 A27 1.94527 0.00000 -0.00002 0.00005 0.00003 1.94530 A28 1.88850 0.00000 0.00002 -0.00004 -0.00002 1.88848 A29 1.89475 -0.00000 0.00002 -0.00009 -0.00007 1.89468 A30 1.88963 -0.00000 0.00001 -0.00003 -0.00001 1.88961 D1 3.10713 -0.00078 0.00024 -0.00008 0.00016 3.10730 D2 0.95041 0.00042 0.00026 -0.00019 0.00007 0.95048 D3 -1.05814 0.00038 0.00026 -0.00024 0.00002 -1.05812 D4 -1.09772 -0.00078 0.00025 -0.00020 0.00005 -1.09767 D5 3.02874 0.00041 0.00027 -0.00030 -0.00004 3.02870 D6 1.02019 0.00037 0.00026 -0.00035 -0.00009 1.02010 D7 1.02782 -0.00079 0.00025 -0.00022 0.00003 1.02785 D8 -1.12890 0.00041 0.00026 -0.00033 -0.00006 -1.12897 D9 -3.13745 0.00037 0.00026 -0.00038 -0.00012 -3.13757 D10 0.43633 0.00392 -0.00000 0.00000 0.00000 0.43633 D11 -1.74039 0.00204 -0.00000 0.00018 0.00017 -1.74022 D12 2.51698 0.00206 -0.00003 0.00045 0.00042 2.51740 D13 2.60747 0.00189 -0.00006 0.00027 0.00021 2.60769 D14 0.43075 0.00001 -0.00006 0.00045 0.00038 0.43113 D15 -1.59506 0.00003 -0.00009 0.00072 0.00063 -1.59443 D16 -1.67233 0.00187 -0.00001 -0.00002 -0.00003 -1.67236 D17 2.43414 -0.00001 -0.00001 0.00015 0.00014 2.43428 D18 0.40833 0.00001 -0.00004 0.00043 0.00039 0.40871 D19 -1.11747 -0.00069 0.00018 0.00073 0.00092 -1.11655 D20 0.98497 -0.00069 0.00018 0.00073 0.00091 0.98588 D21 3.08576 -0.00069 0.00018 0.00072 0.00090 3.08666 D22 1.06659 0.00024 0.00020 0.00039 0.00059 1.06718 D23 -3.11416 0.00024 0.00019 0.00039 0.00058 -3.11357 D24 -1.01337 0.00024 0.00019 0.00038 0.00058 -1.01280 D25 3.07804 0.00047 0.00020 0.00042 0.00062 3.07866 D26 -1.10270 0.00046 0.00019 0.00042 0.00061 -1.10209 D27 0.99808 0.00046 0.00019 0.00041 0.00060 0.99869 D28 -1.02349 0.00019 -0.00004 0.00017 0.00014 -1.02335 D29 1.05767 0.00019 -0.00003 0.00019 0.00016 1.05783 D30 -3.13941 0.00020 -0.00004 0.00023 0.00019 -3.13922 D31 3.03778 -0.00038 -0.00003 0.00042 0.00039 3.03817 D32 -1.16425 -0.00038 -0.00003 0.00044 0.00041 -1.16384 D33 0.92186 -0.00038 -0.00004 0.00048 0.00044 0.92230 D34 1.01810 0.00019 -0.00001 0.00007 0.00006 1.01816 D35 3.09926 0.00019 -0.00001 0.00009 0.00008 3.09934 D36 -1.09782 0.00019 -0.00001 0.00012 0.00011 -1.09770 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-1.198865D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5558 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5298 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5325 -DE/DX = -0.0001 ! ! R10 R(3,17) 1.8629 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0954 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0943 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0982 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3983 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.848 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.5721 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5718 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2521 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9749 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8941 -DE/DX = -0.0001 ! ! A8 A(1,2,11) 110.086 -DE/DX = -0.0015 ! ! A9 A(1,2,12) 107.4199 -DE/DX = 0.0016 ! ! A10 A(3,2,11) 108.495 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 108.4088 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.0842 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4575 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 110.6302 -DE/DX = -0.0001 ! ! A15 A(2,3,17) 107.9033 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.8344 -DE/DX = 0.0017 ! ! A17 A(4,3,17) 107.1859 -DE/DX = -0.0012 ! ! A18 A(13,3,17) 106.4431 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8191 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.905 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.212 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4214 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2518 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1346 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1262 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.1298 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.4559 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.203 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5611 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2676 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.0257 -DE/DX = -0.0008 ! ! D2 D(8,1,2,11) 54.4545 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -60.6269 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -62.895 -DE/DX = -0.0008 ! ! D5 D(9,1,2,11) 173.5338 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 58.4525 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 58.8898 -DE/DX = -0.0008 ! ! D8 D(10,1,2,11) -64.6814 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) -179.7627 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 24.9998 -DE/DX = 0.0039 ! ! D11 D(1,2,3,13) -99.7172 -DE/DX = 0.002 ! ! D12 D(1,2,3,17) 144.2125 -DE/DX = 0.0021 ! ! D13 D(11,2,3,4) 149.3972 -DE/DX = 0.0019 ! ! D14 D(11,2,3,13) 24.6801 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -91.3901 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -95.8173 -DE/DX = 0.0019 ! ! D17 D(12,2,3,13) 139.4657 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 23.3954 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -64.0261 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) 56.4349 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 176.801 -DE/DX = -0.0007 ! ! D22 D(13,3,4,5) 61.1109 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) -178.428 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -58.0619 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 176.3588 -DE/DX = 0.0005 ! ! D26 D(17,3,4,6) -63.1801 -DE/DX = 0.0005 ! ! D27 D(17,3,4,7) 57.186 -DE/DX = 0.0005 ! ! D28 D(2,3,13,14) -58.6415 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 60.6001 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) -179.8747 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 174.0519 -DE/DX = -0.0004 ! ! D32 D(4,3,13,15) -66.7066 -DE/DX = -0.0004 ! ! D33 D(4,3,13,16) 52.8186 -DE/DX = -0.0004 ! ! D34 D(17,3,13,14) 58.333 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 177.5746 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -62.9002 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01185616 RMS(Int)= 0.00787846 Iteration 2 RMS(Cart)= 0.00008189 RMS(Int)= 0.00787830 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00787830 Iteration 1 RMS(Cart)= 0.00793748 RMS(Int)= 0.00526516 Iteration 2 RMS(Cart)= 0.00531353 RMS(Int)= 0.00581833 Iteration 3 RMS(Cart)= 0.00355540 RMS(Int)= 0.00669371 Iteration 4 RMS(Cart)= 0.00237833 RMS(Int)= 0.00742918 Iteration 5 RMS(Cart)= 0.00159066 RMS(Int)= 0.00796913 Iteration 6 RMS(Cart)= 0.00106374 RMS(Int)= 0.00834735 Iteration 7 RMS(Cart)= 0.00071131 RMS(Int)= 0.00860686 Iteration 8 RMS(Cart)= 0.00047562 RMS(Int)= 0.00878305 Iteration 9 RMS(Cart)= 0.00031802 RMS(Int)= 0.00890198 Iteration 10 RMS(Cart)= 0.00021264 RMS(Int)= 0.00898198 Iteration 11 RMS(Cart)= 0.00014217 RMS(Int)= 0.00903567 Iteration 12 RMS(Cart)= 0.00009506 RMS(Int)= 0.00907167 Iteration 13 RMS(Cart)= 0.00006355 RMS(Int)= 0.00909577 Iteration 14 RMS(Cart)= 0.00004249 RMS(Int)= 0.00911190 Iteration 15 RMS(Cart)= 0.00002841 RMS(Int)= 0.00912270 Iteration 16 RMS(Cart)= 0.00001900 RMS(Int)= 0.00912992 Iteration 17 RMS(Cart)= 0.00001270 RMS(Int)= 0.00913475 Iteration 18 RMS(Cart)= 0.00000849 RMS(Int)= 0.00913798 Iteration 19 RMS(Cart)= 0.00000568 RMS(Int)= 0.00914014 Iteration 20 RMS(Cart)= 0.00000380 RMS(Int)= 0.00914158 Iteration 21 RMS(Cart)= 0.00000254 RMS(Int)= 0.00914255 Iteration 22 RMS(Cart)= 0.00000170 RMS(Int)= 0.00914320 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.00914363 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00914392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059661 -0.272388 0.083027 2 6 0 0.014053 0.183949 1.547335 3 6 0 1.408761 0.064109 2.226623 4 6 0 2.582511 0.219492 1.257869 5 1 0 2.582238 -0.606602 0.538358 6 1 0 2.531971 1.161357 0.702972 7 1 0 3.529336 0.197020 1.804739 8 1 0 -1.093300 -0.193049 -0.271426 9 1 0 0.561530 0.349164 -0.568692 10 1 0 0.250168 -1.316319 -0.049052 11 1 0 -0.707194 -0.406049 2.124513 12 1 0 -0.317162 1.224532 1.621895 13 6 0 1.501634 -1.231891 3.039016 14 1 0 0.720860 -1.274559 3.803892 15 1 0 1.369258 -2.089160 2.365521 16 1 0 2.475022 -1.328053 3.529300 17 17 0 1.575123 1.464101 3.444039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535537 0.000000 3 C 2.620018 1.555957 0.000000 4 C 2.933133 2.584962 1.529809 0.000000 5 H 2.701603 2.870293 2.162669 1.095503 0.000000 6 H 3.025973 2.829874 2.187936 1.094338 1.776318 7 H 4.008183 3.524718 2.166215 1.093640 1.773844 8 H 1.095602 2.162465 3.544953 4.002565 3.786339 9 H 1.094049 2.191940 2.934765 2.727180 2.494456 10 H 1.096918 2.203408 2.902863 3.083275 2.507449 11 H 2.145886 1.096098 2.169964 3.458979 3.657387 12 H 2.162219 1.094567 2.165892 3.090425 3.596336 13 C 3.477953 2.538230 1.532392 2.539152 2.794993 14 H 3.931716 2.778285 2.180142 3.490009 3.817670 15 H 3.248421 2.770023 2.158105 2.833504 2.647229 16 H 4.406340 3.502955 2.184489 2.750608 3.078591 17 Cl 4.121203 2.770057 1.862728 2.709838 3.707435 6 7 8 9 10 6 H 0.000000 7 H 1.771603 0.000000 8 H 3.990797 5.082458 0.000000 9 H 2.481819 3.803183 1.766586 0.000000 10 H 3.451238 4.059517 1.765246 1.772232 0.000000 11 H 3.869074 4.291170 2.436180 3.071378 2.543524 12 H 2.994323 3.985570 2.489296 2.517349 3.093518 13 C 3.499477 2.770705 4.332656 4.049580 3.333086 14 H 4.339299 3.748292 4.590105 4.667050 3.881813 15 H 3.831688 3.194844 4.075895 3.899673 2.771246 16 H 3.766768 2.532101 5.335417 4.823697 4.213634 17 Cl 2.919018 2.848113 4.865318 4.286312 4.657030 11 12 13 14 15 11 H 0.000000 12 H 1.750299 0.000000 13 C 2.529280 3.369016 0.000000 14 H 2.369380 3.476213 1.093829 0.000000 15 H 2.683766 3.791773 1.098194 1.775642 0.000000 16 H 3.598613 4.236764 1.094124 1.776329 1.776620 17 Cl 3.232273 2.637868 2.727236 2.891283 3.719038 16 17 16 H 0.000000 17 Cl 2.934827 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7663735 1.8602405 1.7547287 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.5884357572 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.003167 0.011086 0.009441 Rot= 0.999996 -0.001512 -0.001700 0.001718 Ang= -0.33 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366023404 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251614 -0.000383726 0.000227524 2 6 -0.000339668 0.002712483 0.000583708 3 6 -0.002081573 -0.003135521 -0.001149217 4 6 0.000619773 -0.000768019 0.001033174 5 1 0.000401728 -0.000185740 -0.000322335 6 1 -0.000674961 -0.000167213 0.000431462 7 1 0.000135069 -0.000108335 -0.000116541 8 1 0.000023392 0.000014951 0.000022992 9 1 -0.000065340 -0.000188436 -0.000586907 10 1 0.000142890 0.000165687 0.000611264 11 1 0.000216174 0.001222667 0.002435765 12 1 -0.000011163 -0.000181323 -0.002823073 13 6 0.002701297 0.000243483 -0.002187797 14 1 0.000070088 0.000502167 -0.000337439 15 1 0.000068084 -0.000107439 -0.000002965 16 1 0.000119118 -0.000132561 -0.000028610 17 17 -0.001576522 0.000496875 0.002208994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135521 RMS 0.001112094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003232923 RMS 0.000923391 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 7 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00348 0.00410 0.00499 0.01323 0.03676 Eigenvalues --- 0.04492 0.05287 0.05452 0.05489 0.05650 Eigenvalues --- 0.05719 0.05797 0.06782 0.07769 0.07885 Eigenvalues --- 0.11269 0.14195 0.14642 0.15284 0.15424 Eigenvalues --- 0.16023 0.16171 0.16253 0.16353 0.16629 Eigenvalues --- 0.17595 0.18105 0.18207 0.24888 0.27359 Eigenvalues --- 0.29714 0.29892 0.32625 0.33521 0.34035 Eigenvalues --- 0.34104 0.34130 0.34199 0.34397 0.34424 Eigenvalues --- 0.34531 0.34644 0.35057 0.357081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03420617D-03 EMin= 3.48138695D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03030903 RMS(Int)= 0.00059282 Iteration 2 RMS(Cart)= 0.00066243 RMS(Int)= 0.00013244 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013244 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90174 -0.00016 0.00000 -0.00076 -0.00076 2.90098 R2 2.07039 -0.00003 0.00000 0.00002 0.00002 2.07040 R3 2.06745 0.00021 0.00000 -0.00007 -0.00007 2.06739 R4 2.07288 -0.00019 0.00000 0.00011 0.00011 2.07298 R5 2.94033 -0.00014 0.00000 -0.00506 -0.00506 2.93527 R6 2.07132 0.00048 0.00000 -0.00014 -0.00014 2.07118 R7 2.06843 -0.00036 0.00000 0.00082 0.00082 2.06925 R8 2.89092 -0.00040 0.00000 -0.00057 -0.00057 2.89035 R9 2.89580 -0.00160 0.00000 -0.00075 -0.00075 2.89505 R10 3.52005 0.00168 0.00000 -0.00248 -0.00248 3.51757 R11 2.07020 0.00035 0.00000 -0.00015 -0.00015 2.07006 R12 2.06800 -0.00033 0.00000 0.00040 0.00040 2.06840 R13 2.06668 0.00006 0.00000 -0.00001 -0.00001 2.06667 R14 2.06704 -0.00031 0.00000 0.00011 0.00011 2.06715 R15 2.07529 0.00008 0.00000 -0.00013 -0.00013 2.07515 R16 2.06760 0.00011 0.00000 0.00004 0.00004 2.06764 A1 1.90952 -0.00001 0.00000 0.00193 0.00193 1.91146 A2 1.95193 0.00104 0.00000 -0.00150 -0.00150 1.95043 A3 1.96502 -0.00108 0.00000 0.00013 0.00013 1.96515 A4 1.87739 -0.00032 0.00000 -0.00022 -0.00022 1.87718 A5 1.87176 0.00038 0.00000 -0.00040 -0.00040 1.87136 A6 1.88449 -0.00001 0.00000 0.00005 0.00005 1.88454 A7 2.02246 -0.00102 0.00000 -0.00624 -0.00655 2.01591 A8 1.88661 0.00139 0.00000 0.03838 0.03850 1.92511 A9 1.91024 -0.00085 0.00000 -0.03265 -0.03268 1.87756 A10 1.89492 -0.00112 0.00000 -0.00057 -0.00078 1.89413 A11 1.89096 0.00177 0.00000 0.00084 0.00037 1.89133 A12 1.85120 -0.00013 0.00000 0.00110 0.00146 1.85265 A13 1.98609 0.00077 0.00000 0.00784 0.00751 1.99360 A14 1.92934 0.00250 0.00000 0.00264 0.00251 1.93185 A15 1.88336 -0.00178 0.00000 -0.00311 -0.00337 1.87999 A16 1.95532 -0.00323 0.00000 -0.03627 -0.03616 1.91916 A17 1.84316 0.00157 0.00000 0.03173 0.03169 1.87485 A18 1.85849 0.00010 0.00000 -0.00070 -0.00039 1.85810 A19 1.91679 0.00073 0.00000 0.00019 0.00019 1.91697 A20 1.95312 -0.00123 0.00000 -0.00114 -0.00114 1.95199 A21 1.92358 0.00034 0.00000 0.00106 0.00107 1.92465 A22 1.89227 0.00018 0.00000 -0.00007 -0.00007 1.89220 A23 1.88930 -0.00038 0.00000 -0.00025 -0.00025 1.88905 A24 1.88728 0.00039 0.00000 0.00021 0.00021 1.88749 A25 1.93954 -0.00080 0.00000 -0.00004 -0.00004 1.93950 A26 1.90473 0.00021 0.00000 0.00121 0.00121 1.90595 A27 1.94530 0.00022 0.00000 -0.00023 -0.00023 1.94507 A28 1.88846 0.00026 0.00000 0.00019 0.00019 1.88866 A29 1.89469 0.00027 0.00000 -0.00036 -0.00036 1.89433 A30 1.88961 -0.00015 0.00000 -0.00079 -0.00079 1.88882 D1 3.08979 -0.00085 0.00000 0.00622 0.00615 3.09595 D2 0.95933 0.00024 0.00000 -0.01856 -0.01873 0.94060 D3 -1.04947 0.00008 0.00000 -0.02353 -0.02329 -1.07276 D4 -1.11519 -0.00060 0.00000 0.00627 0.00621 -1.10898 D5 3.03754 0.00048 0.00000 -0.01851 -0.01868 3.01886 D6 1.02873 0.00032 0.00000 -0.02347 -0.02324 1.00550 D7 1.01038 -0.00063 0.00000 0.00533 0.00526 1.01564 D8 -1.12008 0.00045 0.00000 -0.01945 -0.01962 -1.13970 D9 -3.12888 0.00029 0.00000 -0.02442 -0.02418 3.13012 D10 0.52360 0.00014 0.00000 0.00000 -0.00000 0.52359 D11 -1.69451 0.00182 0.00000 0.04069 0.04078 -1.65373 D12 2.56279 0.00136 0.00000 0.04188 0.04182 2.60461 D13 2.64964 0.00038 0.00000 0.04555 0.04551 2.69515 D14 0.43153 0.00206 0.00000 0.08624 0.08629 0.51782 D15 -1.59435 0.00161 0.00000 0.08744 0.08733 -1.50702 D16 -1.63044 0.00058 0.00000 0.04699 0.04701 -1.58343 D17 2.43464 0.00226 0.00000 0.08768 0.08779 2.52243 D18 0.40876 0.00180 0.00000 0.08887 0.08883 0.49759 D19 -1.13200 -0.00062 0.00000 0.00528 0.00536 -1.12663 D20 0.97046 -0.00071 0.00000 0.00457 0.00466 0.97512 D21 3.07123 -0.00081 0.00000 0.00481 0.00490 3.07613 D22 1.07253 0.00070 0.00000 -0.01526 -0.01510 1.05742 D23 -3.10820 0.00061 0.00000 -0.01596 -0.01581 -3.12401 D24 -1.00743 0.00052 0.00000 -0.01573 -0.01557 -1.02300 D25 3.08874 0.00011 0.00000 -0.01587 -0.01611 3.07263 D26 -1.09198 0.00002 0.00000 -0.01657 -0.01681 -1.10879 D27 1.00879 -0.00008 0.00000 -0.01633 -0.01657 0.99221 D28 -1.01881 0.00038 0.00000 -0.00837 -0.00826 -1.02707 D29 1.06235 0.00035 0.00000 -0.00738 -0.00727 1.05508 D30 -3.13469 0.00044 0.00000 -0.00772 -0.00761 3.14088 D31 3.02936 -0.00010 0.00000 0.00776 0.00774 3.03710 D32 -1.17266 -0.00013 0.00000 0.00874 0.00873 -1.16393 D33 0.91349 -0.00004 0.00000 0.00840 0.00839 0.92187 D34 1.02249 -0.00037 0.00000 -0.01109 -0.01117 1.01132 D35 3.10366 -0.00040 0.00000 -0.01010 -0.01019 3.09347 D36 -1.09338 -0.00031 0.00000 -0.01044 -0.01053 -1.10391 Item Value Threshold Converged? Maximum Force 0.003296 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.112368 0.001800 NO RMS Displacement 0.030337 0.001200 NO Predicted change in Energy=-5.424197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060180 -0.283880 0.094499 2 6 0 0.006348 0.194483 1.551681 3 6 0 1.398832 0.079850 2.230301 4 6 0 2.579372 0.216861 1.267518 5 1 0 2.577281 -0.615993 0.555964 6 1 0 2.538010 1.153836 0.703245 7 1 0 3.523223 0.193048 1.819433 8 1 0 -1.090106 -0.203689 -0.270442 9 1 0 0.570418 0.324050 -0.560965 10 1 0 0.244105 -1.331628 -0.019458 11 1 0 -0.724714 -0.346587 2.163285 12 1 0 -0.300419 1.245491 1.569008 13 6 0 1.512630 -1.231587 3.014006 14 1 0 0.737034 -1.300289 3.782329 15 1 0 1.387975 -2.076690 2.323978 16 1 0 2.489937 -1.325487 3.496927 17 17 0 1.535403 1.453866 3.478620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535134 0.000000 3 C 2.612023 1.553280 0.000000 4 C 2.931544 2.588765 1.529509 0.000000 5 H 2.698046 2.873678 2.162486 1.095426 0.000000 6 H 3.031202 2.837167 2.187024 1.094549 1.776380 7 H 4.005450 3.527053 2.166717 1.093632 1.773614 8 H 1.095610 2.163535 3.539622 4.000906 3.781887 9 H 1.094014 2.190488 2.921827 2.718591 2.481675 10 H 1.096974 2.203185 2.896046 3.083439 2.507380 11 H 2.173801 1.096023 2.166976 3.469417 3.682286 12 H 2.137958 1.094999 2.164135 3.072812 3.573869 13 C 3.448971 2.537904 1.531995 2.507222 2.748530 14 H 3.907522 2.782811 2.179805 3.467020 3.776799 15 H 3.206539 2.768314 2.158600 2.792115 2.583401 16 H 4.377734 3.501786 2.183992 2.712397 3.026595 17 Cl 4.125278 2.763539 1.861416 2.740260 3.729845 6 7 8 9 10 6 H 0.000000 7 H 1.771902 0.000000 8 H 3.994266 5.080136 0.000000 9 H 2.481570 3.795065 1.766424 0.000000 10 H 3.458588 4.056941 1.765038 1.772282 0.000000 11 H 3.876642 4.295859 2.465148 3.090090 2.583270 12 H 2.968943 3.973737 2.471296 2.478749 3.075919 13 C 3.475812 2.738444 4.314905 4.011009 3.289539 14 H 4.329781 3.721003 4.578856 4.640091 3.833738 15 H 3.792842 3.156827 4.047225 3.841204 2.712055 16 H 3.735507 2.487491 5.316785 4.782470 4.172381 17 Cl 2.966133 2.879929 4.867879 4.304176 4.654350 11 12 13 14 15 11 H 0.000000 12 H 1.751543 0.000000 13 C 2.551991 3.392798 0.000000 14 H 2.380664 3.529319 1.093887 0.000000 15 H 2.735421 3.802307 1.098124 1.775757 0.000000 16 H 3.615360 4.255924 1.094148 1.776164 1.776073 17 Cl 3.174880 2.657119 2.725443 2.883574 3.717493 16 17 16 H 0.000000 17 Cl 2.938754 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7786607 1.8659090 1.7487218 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6859823926 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.002219 0.008129 0.005759 Rot= 0.999983 -0.003756 0.002044 -0.004046 Ang= -0.67 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.366546596 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001184075 -0.004171217 0.001160326 2 6 0.001782604 0.007982458 -0.001522354 3 6 -0.000808903 -0.008293706 -0.000452680 4 6 0.000130340 0.004640740 0.000727110 5 1 0.000010654 -0.000003061 0.000070687 6 1 -0.000036175 -0.000010166 -0.000007378 7 1 0.000013200 0.000009363 0.000030877 8 1 -0.000004981 0.000013660 0.000055735 9 1 -0.000057694 -0.000051110 -0.000034578 10 1 0.000042946 0.000012230 0.000076336 11 1 -0.000019132 -0.000004643 0.000011340 12 1 0.000031250 0.000004362 -0.000114366 13 6 0.000035124 -0.000256606 0.000088462 14 1 0.000049757 0.000014736 -0.000050036 15 1 0.000013512 -0.000004653 0.000014249 16 1 -0.000003586 0.000020360 -0.000011816 17 17 0.000005157 0.000097253 -0.000041914 ------------------------------------------------------------------- Cartesian Forces: Max 0.008293706 RMS 0.001885040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004043976 RMS 0.000779368 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 7 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-04 DEPred=-5.42D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.2810D+00 6.6123D-01 Trust test= 9.65D-01 RLast= 2.20D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00410 0.00498 0.01415 0.03717 Eigenvalues --- 0.04474 0.05294 0.05454 0.05492 0.05642 Eigenvalues --- 0.05714 0.05791 0.06717 0.07815 0.07870 Eigenvalues --- 0.11107 0.14141 0.14621 0.15282 0.15428 Eigenvalues --- 0.16025 0.16174 0.16251 0.16362 0.16573 Eigenvalues --- 0.17520 0.17943 0.18107 0.25034 0.27359 Eigenvalues --- 0.29730 0.29924 0.32649 0.33516 0.34033 Eigenvalues --- 0.34104 0.34133 0.34199 0.34397 0.34426 Eigenvalues --- 0.34531 0.34645 0.35056 0.357241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.07789999D-06 EMin= 3.48392442D-03 Quartic linear search produced a step of 0.00704. Iteration 1 RMS(Cart)= 0.00251093 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90098 0.00016 -0.00001 0.00075 0.00074 2.90173 R2 2.07040 -0.00001 0.00000 -0.00009 -0.00009 2.07031 R3 2.06739 -0.00004 -0.00000 -0.00013 -0.00013 2.06725 R4 2.07298 -0.00001 0.00000 0.00003 0.00004 2.07302 R5 2.93527 -0.00009 -0.00004 -0.00131 -0.00134 2.93393 R6 2.07118 0.00002 -0.00000 0.00005 0.00004 2.07123 R7 2.06925 -0.00001 0.00001 0.00010 0.00011 2.06936 R8 2.89035 -0.00001 -0.00000 -0.00012 -0.00012 2.89023 R9 2.89505 0.00022 -0.00001 0.00093 0.00093 2.89598 R10 3.51757 0.00004 -0.00002 0.00089 0.00087 3.51844 R11 2.07006 -0.00004 -0.00000 0.00001 0.00001 2.07006 R12 2.06840 -0.00000 0.00000 -0.00003 -0.00003 2.06837 R13 2.06667 0.00003 -0.00000 0.00004 0.00004 2.06670 R14 2.06715 -0.00007 0.00000 -0.00028 -0.00028 2.06687 R15 2.07515 -0.00001 -0.00000 -0.00006 -0.00006 2.07509 R16 2.06764 -0.00001 0.00000 -0.00004 -0.00004 2.06760 A1 1.91146 -0.00008 0.00001 -0.00089 -0.00088 1.91058 A2 1.95043 0.00014 -0.00001 0.00076 0.00075 1.95118 A3 1.96515 -0.00013 0.00000 -0.00065 -0.00065 1.96451 A4 1.87718 -0.00001 -0.00000 0.00029 0.00029 1.87747 A5 1.87136 0.00008 -0.00000 0.00050 0.00049 1.87186 A6 1.88454 -0.00000 0.00000 0.00003 0.00003 1.88458 A7 2.01591 0.00040 -0.00005 0.00156 0.00151 2.01742 A8 1.92511 -0.00173 0.00027 -0.00039 -0.00012 1.92499 A9 1.87756 0.00146 -0.00023 -0.00143 -0.00166 1.87589 A10 1.89413 -0.00006 -0.00001 0.00016 0.00015 1.89428 A11 1.89133 -0.00011 0.00000 -0.00000 -0.00000 1.89133 A12 1.85265 0.00006 0.00001 -0.00001 -0.00000 1.85265 A13 1.99360 -0.00038 0.00005 0.00043 0.00048 1.99408 A14 1.93185 0.00002 0.00002 0.00120 0.00121 1.93307 A15 1.87999 -0.00010 -0.00002 -0.00071 -0.00074 1.87925 A16 1.91916 0.00162 -0.00025 -0.00047 -0.00073 1.91843 A17 1.87485 -0.00134 0.00022 -0.00113 -0.00090 1.87394 A18 1.85810 0.00012 -0.00000 0.00062 0.00062 1.85872 A19 1.91697 -0.00003 0.00000 -0.00036 -0.00036 1.91661 A20 1.95199 -0.00002 -0.00001 -0.00018 -0.00018 1.95180 A21 1.92465 -0.00002 0.00001 -0.00007 -0.00006 1.92459 A22 1.89220 0.00003 -0.00000 0.00020 0.00020 1.89240 A23 1.88905 0.00001 -0.00000 0.00005 0.00005 1.88909 A24 1.88749 0.00003 0.00000 0.00038 0.00038 1.88786 A25 1.93950 -0.00001 -0.00000 -0.00017 -0.00017 1.93932 A26 1.90595 0.00003 0.00001 0.00009 0.00010 1.90605 A27 1.94507 -0.00004 -0.00000 -0.00040 -0.00040 1.94468 A28 1.88866 -0.00000 0.00000 0.00026 0.00026 1.88891 A29 1.89433 0.00002 -0.00000 0.00015 0.00015 1.89447 A30 1.88882 -0.00000 -0.00001 0.00010 0.00009 1.88891 D1 3.09595 -0.00083 0.00004 -0.00344 -0.00340 3.09255 D2 0.94060 0.00036 -0.00013 -0.00451 -0.00465 0.93595 D3 -1.07276 0.00039 -0.00016 -0.00349 -0.00365 -1.07642 D4 -1.10898 -0.00081 0.00004 -0.00318 -0.00314 -1.11212 D5 3.01886 0.00038 -0.00013 -0.00426 -0.00439 3.01447 D6 1.00550 0.00041 -0.00016 -0.00324 -0.00340 1.00210 D7 1.01564 -0.00080 0.00004 -0.00305 -0.00301 1.01263 D8 -1.13970 0.00039 -0.00014 -0.00412 -0.00426 -1.14397 D9 3.13012 0.00042 -0.00017 -0.00310 -0.00327 3.12685 D10 0.52359 0.00404 -0.00000 0.00000 0.00000 0.52360 D11 -1.65373 0.00215 0.00029 -0.00067 -0.00038 -1.65411 D12 2.60461 0.00205 0.00029 -0.00165 -0.00135 2.60326 D13 2.69515 0.00199 0.00032 0.00075 0.00107 2.69623 D14 0.51782 0.00009 0.00061 0.00009 0.00069 0.51852 D15 -1.50702 -0.00001 0.00062 -0.00089 -0.00028 -1.50730 D16 -1.58343 0.00197 0.00033 0.00081 0.00115 -1.58228 D17 2.52243 0.00007 0.00062 0.00015 0.00077 2.52319 D18 0.49759 -0.00003 0.00063 -0.00083 -0.00021 0.49738 D19 -1.12663 -0.00081 0.00004 -0.00527 -0.00523 -1.13187 D20 0.97512 -0.00080 0.00003 -0.00538 -0.00534 0.96978 D21 3.07613 -0.00079 0.00003 -0.00506 -0.00503 3.07110 D22 1.05742 0.00024 -0.00011 -0.00373 -0.00383 1.05359 D23 -3.12401 0.00025 -0.00011 -0.00383 -0.00394 -3.12795 D24 -1.02300 0.00025 -0.00011 -0.00352 -0.00363 -1.02663 D25 3.07263 0.00049 -0.00011 -0.00386 -0.00397 3.06866 D26 -1.10879 0.00050 -0.00012 -0.00396 -0.00408 -1.11288 D27 0.99221 0.00050 -0.00012 -0.00365 -0.00377 0.98844 D28 -1.02707 0.00025 -0.00006 0.00028 0.00022 -1.02686 D29 1.05508 0.00027 -0.00005 0.00054 0.00049 1.05557 D30 3.14088 0.00026 -0.00005 0.00048 0.00043 3.14131 D31 3.03710 -0.00048 0.00005 -0.00082 -0.00076 3.03634 D32 -1.16393 -0.00047 0.00006 -0.00055 -0.00049 -1.16442 D33 0.92187 -0.00047 0.00006 -0.00061 -0.00055 0.92132 D34 1.01132 0.00021 -0.00008 0.00041 0.00033 1.01165 D35 3.09347 0.00022 -0.00007 0.00068 0.00061 3.09408 D36 -1.10391 0.00022 -0.00007 0.00061 0.00054 -1.10337 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.007683 0.001800 NO RMS Displacement 0.002511 0.001200 NO Predicted change in Energy=-2.082757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061341 -0.282539 0.093381 2 6 0 0.007036 0.194543 1.551312 3 6 0 1.398556 0.079024 2.230136 4 6 0 2.579968 0.216037 1.268525 5 1 0 2.580879 -0.619426 0.560029 6 1 0 2.536498 1.150917 0.700975 7 1 0 3.523119 0.196591 1.821844 8 1 0 -1.092424 -0.204050 -0.268508 9 1 0 0.566420 0.326922 -0.563268 10 1 0 0.244936 -1.329617 -0.021570 11 1 0 -0.724831 -0.345636 2.162783 12 1 0 -0.298811 1.245887 1.568070 13 6 0 1.513084 -1.232629 3.014330 14 1 0 0.737545 -1.301434 3.782492 15 1 0 1.389203 -2.077972 2.324508 16 1 0 2.490454 -1.325428 3.497291 17 17 0 1.534857 1.454466 3.477599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535528 0.000000 3 C 2.612996 1.552570 0.000000 4 C 2.933607 2.588514 1.529444 0.000000 5 H 2.704178 2.875736 2.162170 1.095430 0.000000 6 H 3.028651 2.834767 2.186824 1.094533 1.776499 7 H 4.008179 3.526476 2.166631 1.093651 1.773662 8 H 1.095562 2.163200 3.539538 4.003174 3.788425 9 H 1.093944 2.191320 2.925237 2.724360 2.493074 10 H 1.096993 2.203093 2.895737 3.083142 2.509832 11 H 2.174080 1.096046 2.166482 3.469418 3.683951 12 H 2.137097 1.095057 2.163552 3.072081 3.576053 13 C 3.451583 2.538784 1.532485 2.506932 2.745869 14 H 3.909719 2.783837 2.180002 3.466593 3.774557 15 H 3.210231 2.769935 2.159080 2.792042 2.580859 16 H 4.380169 3.502073 2.184127 2.711370 3.022272 17 Cl 4.125283 2.762648 1.861876 2.739702 3.729263 6 7 8 9 10 6 H 0.000000 7 H 1.772147 0.000000 8 H 3.993107 5.082648 0.000000 9 H 2.481629 3.801028 1.766516 0.000000 10 H 3.453458 4.058813 1.765336 1.772261 0.000000 11 H 3.874637 4.295966 2.462995 3.090472 2.584583 12 H 2.966454 3.971470 2.470862 2.477039 3.075035 13 C 3.475669 2.739513 4.315515 4.015916 3.291550 14 H 4.329665 3.721242 4.578606 4.643970 3.835928 15 H 3.791816 3.159099 4.048924 3.847043 2.715412 16 H 3.735477 2.487984 5.317494 4.787517 4.174297 17 Cl 2.967334 2.876971 4.866887 4.305558 4.653945 11 12 13 14 15 11 H 0.000000 12 H 1.751606 0.000000 13 C 2.553459 3.393770 0.000000 14 H 2.382341 3.530799 1.093740 0.000000 15 H 2.737934 3.803897 1.098092 1.775777 0.000000 16 H 3.616485 4.256003 1.094128 1.776121 1.776091 17 Cl 3.174160 2.655587 2.726824 2.885073 3.718730 16 17 16 H 0.000000 17 Cl 2.939620 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7752770 1.8663399 1.7480726 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6559838126 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000190 -0.000240 -0.000788 Rot= 1.000000 0.000067 0.000058 0.000043 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366548326 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001074391 -0.004367142 0.001456718 2 6 0.001465445 0.008083799 -0.001801803 3 6 -0.000438182 -0.008322440 -0.000284083 4 6 0.000062057 0.004614243 0.000645037 5 1 -0.000000011 0.000009446 0.000002518 6 1 0.000017355 -0.000001997 -0.000004404 7 1 -0.000003347 0.000001295 -0.000008132 8 1 0.000001698 -0.000002087 -0.000006063 9 1 0.000012474 -0.000002569 0.000000231 10 1 -0.000007449 0.000011463 0.000002173 11 1 -0.000010356 -0.000018039 -0.000012661 12 1 0.000033030 -0.000030992 0.000001337 13 6 -0.000020869 0.000055692 -0.000013577 14 1 -0.000018442 -0.000014434 0.000022186 15 1 -0.000004366 0.000007144 -0.000003817 16 1 -0.000005946 0.000012223 -0.000005417 17 17 -0.000008699 -0.000035605 0.000009757 ------------------------------------------------------------------- Cartesian Forces: Max 0.008322440 RMS 0.001901223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004087326 RMS 0.000784061 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 7 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-06 DEPred=-2.08D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.2810D+00 5.3690D-02 Trust test= 8.31D-01 RLast= 1.79D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00360 0.00410 0.00498 0.01410 0.03769 Eigenvalues --- 0.04525 0.05302 0.05453 0.05495 0.05626 Eigenvalues --- 0.05715 0.05792 0.06758 0.07847 0.07911 Eigenvalues --- 0.11405 0.14159 0.14712 0.15282 0.15399 Eigenvalues --- 0.16019 0.16174 0.16234 0.16416 0.16619 Eigenvalues --- 0.17646 0.18091 0.18350 0.25477 0.27505 Eigenvalues --- 0.29868 0.30314 0.32257 0.33522 0.34028 Eigenvalues --- 0.34112 0.34132 0.34199 0.34404 0.34455 Eigenvalues --- 0.34562 0.34645 0.35066 0.353591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.36957185D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86963 0.13037 Iteration 1 RMS(Cart)= 0.00040755 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90173 0.00002 -0.00010 0.00013 0.00003 2.90176 R2 2.07031 0.00000 0.00001 -0.00000 0.00001 2.07032 R3 2.06725 0.00001 0.00002 -0.00001 0.00001 2.06727 R4 2.07302 -0.00001 -0.00000 -0.00003 -0.00003 2.07298 R5 2.93393 0.00006 0.00017 0.00015 0.00033 2.93426 R6 2.07123 0.00001 -0.00001 0.00002 0.00002 2.07125 R7 2.06936 -0.00004 -0.00001 -0.00010 -0.00011 2.06925 R8 2.89023 0.00007 0.00002 0.00021 0.00023 2.89046 R9 2.89598 -0.00005 -0.00012 -0.00002 -0.00015 2.89583 R10 3.51844 -0.00002 -0.00011 -0.00019 -0.00030 3.51813 R11 2.07006 -0.00001 -0.00000 -0.00004 -0.00004 2.07002 R12 2.06837 0.00000 0.00000 -0.00000 0.00000 2.06837 R13 2.06670 -0.00001 -0.00000 -0.00001 -0.00001 2.06669 R14 2.06687 0.00003 0.00004 0.00004 0.00007 2.06694 R15 2.07509 -0.00000 0.00001 -0.00001 -0.00000 2.07509 R16 2.06760 -0.00001 0.00000 -0.00001 -0.00001 2.06759 A1 1.91058 0.00001 0.00011 -0.00003 0.00008 1.91066 A2 1.95118 -0.00001 -0.00010 0.00012 0.00002 1.95120 A3 1.96451 -0.00000 0.00008 -0.00014 -0.00005 1.96445 A4 1.87747 0.00000 -0.00004 0.00005 0.00001 1.87748 A5 1.87186 -0.00000 -0.00006 0.00003 -0.00003 1.87183 A6 1.88458 0.00000 -0.00000 -0.00002 -0.00003 1.88455 A7 2.01742 -0.00000 -0.00020 0.00007 -0.00013 2.01730 A8 1.92499 -0.00165 0.00002 -0.00008 -0.00006 1.92493 A9 1.87589 0.00167 0.00022 -0.00014 0.00008 1.87597 A10 1.89428 0.00009 -0.00002 0.00016 0.00014 1.89442 A11 1.89133 -0.00005 0.00000 -0.00020 -0.00020 1.89113 A12 1.85265 -0.00002 0.00000 0.00019 0.00019 1.85284 A13 1.99408 -0.00054 -0.00006 -0.00007 -0.00013 1.99395 A14 1.93307 -0.00008 -0.00016 -0.00012 -0.00028 1.93279 A15 1.87925 0.00003 0.00010 0.00006 0.00015 1.87941 A16 1.91843 0.00182 0.00009 0.00001 0.00010 1.91853 A17 1.87394 -0.00129 0.00012 0.00016 0.00028 1.87423 A18 1.85872 -0.00000 -0.00008 -0.00002 -0.00010 1.85862 A19 1.91661 -0.00000 0.00005 -0.00006 -0.00001 1.91660 A20 1.95180 0.00002 0.00002 0.00010 0.00013 1.95193 A21 1.92459 0.00000 0.00001 -0.00000 0.00000 1.92459 A22 1.89240 -0.00001 -0.00003 0.00000 -0.00002 1.89238 A23 1.88909 -0.00000 -0.00001 -0.00002 -0.00002 1.88907 A24 1.88786 -0.00001 -0.00005 -0.00003 -0.00008 1.88779 A25 1.93932 0.00003 0.00002 0.00014 0.00016 1.93948 A26 1.90605 -0.00001 -0.00001 -0.00005 -0.00006 1.90599 A27 1.94468 -0.00002 0.00005 -0.00013 -0.00007 1.94460 A28 1.88891 -0.00000 -0.00003 0.00000 -0.00003 1.88888 A29 1.89447 -0.00000 -0.00002 0.00001 -0.00001 1.89446 A30 1.88891 0.00001 -0.00001 0.00002 0.00001 1.88892 D1 3.09255 -0.00080 0.00044 0.00031 0.00075 3.09330 D2 0.93595 0.00043 0.00061 0.00011 0.00072 0.93667 D3 -1.07642 0.00038 0.00048 -0.00000 0.00047 -1.07594 D4 -1.11212 -0.00080 0.00041 0.00042 0.00083 -1.11129 D5 3.01447 0.00043 0.00057 0.00022 0.00080 3.01526 D6 1.00210 0.00038 0.00044 0.00011 0.00055 1.00265 D7 1.01263 -0.00080 0.00039 0.00038 0.00077 1.01340 D8 -1.14397 0.00043 0.00056 0.00018 0.00073 -1.14323 D9 3.12685 0.00038 0.00043 0.00007 0.00049 3.12734 D10 0.52360 0.00409 -0.00000 0.00000 0.00000 0.52360 D11 -1.65411 0.00212 0.00005 0.00015 0.00020 -1.65392 D12 2.60326 0.00215 0.00018 0.00021 0.00038 2.60364 D13 2.69623 0.00196 -0.00014 0.00008 -0.00006 2.69616 D14 0.51852 -0.00000 -0.00009 0.00022 0.00013 0.51865 D15 -1.50730 0.00003 0.00004 0.00028 0.00032 -1.50698 D16 -1.58228 0.00196 -0.00015 0.00028 0.00013 -1.58215 D17 2.52319 -0.00000 -0.00010 0.00043 0.00033 2.52352 D18 0.49738 0.00003 0.00003 0.00049 0.00051 0.49789 D19 -1.13187 -0.00071 0.00068 -0.00009 0.00059 -1.13127 D20 0.96978 -0.00071 0.00070 -0.00006 0.00064 0.97042 D21 3.07110 -0.00071 0.00066 -0.00003 0.00063 3.07173 D22 1.05359 0.00024 0.00050 -0.00030 0.00020 1.05379 D23 -3.12795 0.00024 0.00051 -0.00027 0.00025 -3.12770 D24 -1.02663 0.00024 0.00047 -0.00024 0.00023 -1.02639 D25 3.06866 0.00048 0.00052 -0.00023 0.00029 3.06895 D26 -1.11288 0.00048 0.00053 -0.00020 0.00033 -1.11255 D27 0.98844 0.00048 0.00049 -0.00017 0.00032 0.98876 D28 -1.02686 0.00021 -0.00003 0.00003 -0.00000 -1.02686 D29 1.05557 0.00021 -0.00006 0.00009 0.00002 1.05560 D30 3.14131 0.00020 -0.00006 0.00001 -0.00005 3.14126 D31 3.03634 -0.00040 0.00010 0.00020 0.00030 3.03664 D32 -1.16442 -0.00040 0.00006 0.00026 0.00033 -1.16409 D33 0.92132 -0.00040 0.00007 0.00018 0.00025 0.92157 D34 1.01165 0.00020 -0.00004 0.00002 -0.00003 1.01163 D35 3.09408 0.00020 -0.00008 0.00008 -0.00000 3.09408 D36 -1.10337 0.00019 -0.00007 -0.00000 -0.00007 -1.10344 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001481 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.254298D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5526 -DE/DX = 0.0001 ! ! R6 R(2,11) 1.096 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0001 ! ! R9 R(3,13) 1.5325 -DE/DX = -0.0001 ! ! R10 R(3,17) 1.8619 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0954 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0937 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0981 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.468 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7944 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.558 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5708 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2495 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9782 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5897 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.294 -DE/DX = -0.0017 ! ! A9 A(1,2,12) 107.4808 -DE/DX = 0.0017 ! ! A10 A(3,2,11) 108.5345 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 108.365 -DE/DX = -0.0001 ! ! A12 A(11,2,12) 106.149 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2523 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 110.7566 -DE/DX = -0.0001 ! ! A15 A(2,3,17) 107.6733 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.9182 -DE/DX = 0.0018 ! ! A17 A(4,3,17) 107.3691 -DE/DX = -0.0013 ! ! A18 A(13,3,17) 106.497 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8139 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8301 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.2707 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4268 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.237 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1666 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.115 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2085 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.4217 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2268 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5452 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2267 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.19 -DE/DX = -0.0008 ! ! D2 D(8,1,2,11) 53.6261 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -61.674 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -63.7199 -DE/DX = -0.0008 ! ! D5 D(9,1,2,11) 172.7162 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 57.416 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 58.0195 -DE/DX = -0.0008 ! ! D8 D(10,1,2,11) -65.5444 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) 179.1554 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 29.9998 -DE/DX = 0.0041 ! ! D11 D(1,2,3,13) -94.7737 -DE/DX = 0.0021 ! ! D12 D(1,2,3,17) 149.1557 -DE/DX = 0.0022 ! ! D13 D(11,2,3,4) 154.4823 -DE/DX = 0.002 ! ! D14 D(11,2,3,13) 29.7088 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -86.3618 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -90.6582 -DE/DX = 0.002 ! ! D17 D(12,2,3,13) 144.5683 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 28.4977 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -64.8512 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) 55.5642 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 175.9612 -DE/DX = -0.0007 ! ! D22 D(13,3,4,5) 60.3662 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) -179.2184 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -58.8214 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 175.8213 -DE/DX = 0.0005 ! ! D26 D(17,3,4,6) -63.7633 -DE/DX = 0.0005 ! ! D27 D(17,3,4,7) 56.6337 -DE/DX = 0.0005 ! ! D28 D(2,3,13,14) -58.8345 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 60.4798 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) 179.9839 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 173.9694 -DE/DX = -0.0004 ! ! D32 D(4,3,13,15) -66.7164 -DE/DX = -0.0004 ! ! D33 D(4,3,13,16) 52.7878 -DE/DX = -0.0004 ! ! D34 D(17,3,13,14) 57.9633 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 177.2776 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -63.2183 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01188397 RMS(Int)= 0.00787941 Iteration 2 RMS(Cart)= 0.00008122 RMS(Int)= 0.00787925 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00787925 Iteration 1 RMS(Cart)= 0.00795746 RMS(Int)= 0.00526708 Iteration 2 RMS(Cart)= 0.00532779 RMS(Int)= 0.00582040 Iteration 3 RMS(Cart)= 0.00356560 RMS(Int)= 0.00669619 Iteration 4 RMS(Cart)= 0.00238564 RMS(Int)= 0.00743218 Iteration 5 RMS(Cart)= 0.00159589 RMS(Int)= 0.00797265 Iteration 6 RMS(Cart)= 0.00106747 RMS(Int)= 0.00835133 Iteration 7 RMS(Cart)= 0.00071397 RMS(Int)= 0.00861121 Iteration 8 RMS(Cart)= 0.00047751 RMS(Int)= 0.00878770 Iteration 9 RMS(Cart)= 0.00031935 RMS(Int)= 0.00890685 Iteration 10 RMS(Cart)= 0.00021357 RMS(Int)= 0.00898702 Iteration 11 RMS(Cart)= 0.00014283 RMS(Int)= 0.00904084 Iteration 12 RMS(Cart)= 0.00009552 RMS(Int)= 0.00907693 Iteration 13 RMS(Cart)= 0.00006388 RMS(Int)= 0.00910110 Iteration 14 RMS(Cart)= 0.00004272 RMS(Int)= 0.00911729 Iteration 15 RMS(Cart)= 0.00002857 RMS(Int)= 0.00912812 Iteration 16 RMS(Cart)= 0.00001911 RMS(Int)= 0.00913537 Iteration 17 RMS(Cart)= 0.00001278 RMS(Int)= 0.00914021 Iteration 18 RMS(Cart)= 0.00000854 RMS(Int)= 0.00914346 Iteration 19 RMS(Cart)= 0.00000571 RMS(Int)= 0.00914563 Iteration 20 RMS(Cart)= 0.00000382 RMS(Int)= 0.00914708 Iteration 21 RMS(Cart)= 0.00000256 RMS(Int)= 0.00914805 Iteration 22 RMS(Cart)= 0.00000171 RMS(Int)= 0.00914870 Iteration 23 RMS(Cart)= 0.00000114 RMS(Int)= 0.00914913 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00914942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064519 -0.312400 0.104719 2 6 0 0.022582 0.213860 1.544730 3 6 0 1.409397 0.070445 2.228299 4 6 0 2.586610 0.251158 1.268482 5 1 0 2.595484 -0.561991 0.534494 6 1 0 2.530696 1.202567 0.730143 7 1 0 3.531417 0.225827 1.818720 8 1 0 -1.095691 -0.223974 -0.254643 9 1 0 0.572728 0.259707 -0.576101 10 1 0 0.218138 -1.369419 0.025141 11 1 0 -0.722241 -0.315692 2.149859 12 1 0 -0.263404 1.270661 1.565816 13 6 0 1.495539 -1.247572 3.005322 14 1 0 0.712442 -1.308315 3.766528 15 1 0 1.363651 -2.086551 2.309235 16 1 0 2.467124 -1.359392 3.495896 17 17 0 1.565196 1.436736 3.483290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535633 0.000000 3 C 2.613157 1.552768 0.000000 4 C 2.949648 2.579136 1.529620 0.000000 5 H 2.706034 2.870949 2.162349 1.095457 0.000000 6 H 3.069434 2.816333 2.187118 1.094584 1.776553 7 H 4.019732 3.519537 2.166765 1.093648 1.773658 8 H 1.095570 2.163325 3.539370 4.013103 3.789691 9 H 1.094032 2.191504 2.932660 2.730985 2.449521 10 H 1.097049 2.203217 2.888981 3.127590 2.561865 11 H 2.148304 1.096069 2.167748 3.470826 3.698292 12 H 2.163432 1.095016 2.162790 3.041442 3.549010 13 C 3.423715 2.537462 1.532434 2.540323 2.790141 14 H 3.873546 2.780163 2.180109 3.490658 3.814300 15 H 3.169728 2.770348 2.158999 2.836138 2.644126 16 H 4.359529 3.501137 2.184039 2.751277 3.069565 17 Cl 4.138864 2.762806 1.861727 2.711874 3.708342 6 7 8 9 10 6 H 0.000000 7 H 1.772135 0.000000 8 H 4.019391 5.090312 0.000000 9 H 2.535528 3.806594 1.766607 0.000000 10 H 3.529882 4.091400 1.765352 1.772365 0.000000 11 H 3.860350 4.300756 2.435058 3.072277 2.551290 12 H 2.917187 3.944148 2.498140 2.511763 3.094444 13 C 3.500167 2.779160 4.288309 3.993753 3.244700 14 H 4.339379 3.754221 4.540369 4.619160 3.774393 15 H 3.830643 3.207321 4.011362 3.802059 2.653971 16 H 3.770553 2.541370 5.296165 4.774032 4.135720 17 Cl 2.926918 2.846598 4.879592 4.341549 4.652727 11 12 13 14 15 11 H 0.000000 12 H 1.751614 0.000000 13 C 2.553187 3.392279 0.000000 14 H 2.378493 3.527963 1.093785 0.000000 15 H 2.740855 3.804057 1.098097 1.775789 0.000000 16 H 3.615685 4.254195 1.094141 1.776165 1.776113 17 Cl 3.175123 2.654820 2.727419 2.888376 3.719218 16 17 16 H 0.000000 17 Cl 2.938021 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8054811 1.8531211 1.7549732 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.7494245895 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.002758 0.010144 0.008436 Rot= 0.999996 -0.001494 -0.001695 0.001555 Ang= -0.31 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367116032 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207565 -0.000524229 0.000284574 2 6 -0.000249824 0.002928318 0.000537659 3 6 -0.002196710 -0.003324401 -0.001098136 4 6 0.000608079 -0.000641696 0.001022899 5 1 0.000394749 -0.000188575 -0.000340307 6 1 -0.000673054 -0.000192807 0.000429715 7 1 0.000133407 -0.000108423 -0.000133242 8 1 0.000036764 0.000024781 0.000013522 9 1 -0.000053377 -0.000199477 -0.000585358 10 1 0.000136692 0.000231786 0.000585213 11 1 0.000274295 0.001299414 0.002356471 12 1 -0.000000408 -0.000341797 -0.002783347 13 6 0.002715702 0.000306027 -0.002158437 14 1 0.000062390 0.000505695 -0.000314805 15 1 0.000082743 -0.000097248 0.000025335 16 1 0.000103876 -0.000127054 -0.000027667 17 17 -0.001582890 0.000449684 0.002185910 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324401 RMS 0.001131244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003137858 RMS 0.000916142 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 8 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00360 0.00410 0.00498 0.01413 0.03726 Eigenvalues --- 0.04563 0.05301 0.05452 0.05494 0.05624 Eigenvalues --- 0.05715 0.05792 0.06870 0.07775 0.07896 Eigenvalues --- 0.11429 0.14133 0.14674 0.15280 0.15391 Eigenvalues --- 0.16018 0.16165 0.16237 0.16414 0.16627 Eigenvalues --- 0.17655 0.18161 0.18360 0.25492 0.27503 Eigenvalues --- 0.29869 0.30307 0.32245 0.33524 0.34028 Eigenvalues --- 0.34111 0.34131 0.34199 0.34404 0.34455 Eigenvalues --- 0.34562 0.34645 0.35065 0.353491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.72311092D-04 EMin= 3.60258033D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02860158 RMS(Int)= 0.00052340 Iteration 2 RMS(Cart)= 0.00057579 RMS(Int)= 0.00011665 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011665 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90193 -0.00014 0.00000 0.00041 0.00041 2.90234 R2 2.07033 -0.00004 0.00000 -0.00009 -0.00009 2.07024 R3 2.06742 0.00023 0.00000 -0.00015 -0.00015 2.06727 R4 2.07312 -0.00023 0.00000 -0.00011 -0.00011 2.07301 R5 2.93431 -0.00018 0.00000 -0.00551 -0.00551 2.92879 R6 2.07127 0.00049 0.00000 0.00010 0.00010 2.07137 R7 2.06928 -0.00038 0.00000 0.00031 0.00031 2.06959 R8 2.89056 -0.00039 0.00000 0.00000 0.00000 2.89057 R9 2.89588 -0.00159 0.00000 -0.00048 -0.00048 2.89540 R10 3.51815 0.00167 0.00000 -0.00075 -0.00075 3.51741 R11 2.07011 0.00037 0.00000 -0.00014 -0.00014 2.06998 R12 2.06846 -0.00034 0.00000 0.00025 0.00025 2.06871 R13 2.06669 0.00005 0.00000 -0.00003 -0.00003 2.06667 R14 2.06695 -0.00029 0.00000 -0.00000 -0.00000 2.06695 R15 2.07510 0.00005 0.00000 -0.00025 -0.00025 2.07485 R16 2.06763 0.00009 0.00000 -0.00012 -0.00012 2.06750 A1 1.91061 -0.00000 0.00000 0.00105 0.00105 1.91166 A2 1.95121 0.00102 0.00000 -0.00019 -0.00019 1.95102 A3 1.96449 -0.00105 0.00000 -0.00112 -0.00112 1.96337 A4 1.87749 -0.00032 0.00000 0.00006 0.00006 1.87755 A5 1.87180 0.00037 0.00000 0.00024 0.00024 1.87204 A6 1.88456 -0.00001 0.00000 0.00002 0.00002 1.88457 A7 2.01731 -0.00104 0.00000 -0.00468 -0.00496 2.01235 A8 1.88978 0.00136 0.00000 0.03583 0.03593 1.92570 A9 1.91132 -0.00080 0.00000 -0.03235 -0.03237 1.87896 A10 1.89573 -0.00110 0.00000 -0.00111 -0.00132 1.89441 A11 1.89011 0.00175 0.00000 0.00080 0.00039 1.89050 A12 1.85268 -0.00012 0.00000 0.00225 0.00258 1.85526 A13 1.98254 0.00066 0.00000 0.00764 0.00739 1.98993 A14 1.93142 0.00255 0.00000 0.00453 0.00444 1.93586 A15 1.87939 -0.00176 0.00000 -0.00444 -0.00466 1.87473 A16 1.95683 -0.00314 0.00000 -0.03486 -0.03475 1.92208 A17 1.84614 0.00155 0.00000 0.02963 0.02960 1.87574 A18 1.85948 0.00008 0.00000 -0.00057 -0.00029 1.85919 A19 1.91662 0.00071 0.00000 -0.00008 -0.00008 1.91654 A20 1.95194 -0.00123 0.00000 -0.00130 -0.00130 1.95065 A21 1.92456 0.00036 0.00000 0.00122 0.00122 1.92578 A22 1.89239 0.00018 0.00000 0.00007 0.00007 1.89246 A23 1.88906 -0.00039 0.00000 -0.00038 -0.00038 1.88867 A24 1.88779 0.00038 0.00000 0.00049 0.00049 1.88828 A25 1.93949 -0.00080 0.00000 0.00010 0.00010 1.93958 A26 1.90599 0.00024 0.00000 0.00128 0.00128 1.90727 A27 1.94460 0.00022 0.00000 -0.00103 -0.00103 1.94357 A28 1.88887 0.00026 0.00000 0.00043 0.00043 1.88929 A29 1.89447 0.00027 0.00000 -0.00011 -0.00011 1.89436 A30 1.88892 -0.00016 0.00000 -0.00065 -0.00065 1.88827 D1 3.07591 -0.00084 0.00000 0.00669 0.00664 3.08254 D2 0.94549 0.00026 0.00000 -0.01629 -0.01645 0.92904 D3 -1.06738 0.00008 0.00000 -0.02136 -0.02115 -1.08853 D4 -1.12869 -0.00061 0.00000 0.00733 0.00728 -1.12141 D5 3.02408 0.00049 0.00000 -0.01565 -0.01581 3.00827 D6 1.01121 0.00032 0.00000 -0.02072 -0.02050 0.99070 D7 0.99604 -0.00064 0.00000 0.00640 0.00635 1.00239 D8 -1.13437 0.00046 0.00000 -0.01658 -0.01674 -1.15111 D9 3.13595 0.00029 0.00000 -0.02165 -0.02144 3.11451 D10 0.61086 0.00022 0.00000 0.00000 0.00000 0.61087 D11 -1.60818 0.00182 0.00000 0.03732 0.03739 -1.57079 D12 2.64909 0.00137 0.00000 0.03811 0.03805 2.68714 D13 2.73810 0.00043 0.00000 0.04277 0.04273 2.78083 D14 0.51905 0.00203 0.00000 0.08009 0.08012 0.59917 D15 -1.50686 0.00158 0.00000 0.08087 0.08078 -1.42608 D16 -1.54025 0.00063 0.00000 0.04526 0.04528 -1.49497 D17 2.52389 0.00223 0.00000 0.08258 0.08268 2.60656 D18 0.49798 0.00178 0.00000 0.08337 0.08333 0.58130 D19 -1.14663 -0.00066 0.00000 0.00197 0.00205 -1.14459 D20 0.95509 -0.00076 0.00000 0.00115 0.00123 0.95632 D21 3.05639 -0.00085 0.00000 0.00175 0.00182 3.05821 D22 1.05909 0.00073 0.00000 -0.01485 -0.01471 1.04438 D23 -3.12238 0.00063 0.00000 -0.01567 -0.01553 -3.13791 D24 -1.02108 0.00054 0.00000 -0.01508 -0.01494 -1.03602 D25 3.07899 0.00014 0.00000 -0.01588 -0.01609 3.06290 D26 -1.10247 0.00004 0.00000 -0.01670 -0.01691 -1.11938 D27 0.99883 -0.00005 0.00000 -0.01611 -0.01632 0.98251 D28 -1.02227 0.00036 0.00000 -0.00530 -0.00522 -1.02749 D29 1.06017 0.00033 0.00000 -0.00390 -0.00382 1.05635 D30 -3.13734 0.00043 0.00000 -0.00452 -0.00444 3.14140 D31 3.02777 -0.00009 0.00000 0.00850 0.00851 3.03628 D32 -1.17298 -0.00012 0.00000 0.00991 0.00991 -1.16307 D33 0.91270 -0.00003 0.00000 0.00929 0.00929 0.92198 D34 1.01597 -0.00036 0.00000 -0.00853 -0.00861 1.00735 D35 3.09841 -0.00039 0.00000 -0.00713 -0.00721 3.09120 D36 -1.09911 -0.00030 0.00000 -0.00775 -0.00783 -1.10694 Item Value Threshold Converged? Maximum Force 0.003235 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.108212 0.001800 NO RMS Displacement 0.028614 0.001200 NO Predicted change in Energy=-5.069711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066801 -0.321456 0.115075 2 6 0 0.015500 0.223768 1.548532 3 6 0 1.399540 0.083995 2.231859 4 6 0 2.584086 0.247530 1.277999 5 1 0 2.592681 -0.573250 0.552661 6 1 0 2.535885 1.193664 0.729447 7 1 0 3.525762 0.222597 1.833572 8 1 0 -1.094609 -0.230286 -0.252986 9 1 0 0.579731 0.235947 -0.569055 10 1 0 0.208382 -1.381543 0.052833 11 1 0 -0.736895 -0.258428 2.183252 12 1 0 -0.246114 1.286721 1.515155 13 6 0 1.507002 -1.247366 2.982525 14 1 0 0.727682 -1.334075 3.745091 15 1 0 1.385937 -2.075216 2.271514 16 1 0 2.481825 -1.353671 3.467727 17 17 0 1.525552 1.426725 3.514729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535852 0.000000 3 C 2.606784 1.549851 0.000000 4 C 2.950142 2.582903 1.529621 0.000000 5 H 2.706978 2.875562 2.162235 1.095385 0.000000 6 H 3.073600 2.822045 2.186296 1.094716 1.776644 7 H 4.019419 3.521816 2.167640 1.093634 1.773342 8 H 1.095523 2.164250 3.534687 4.013106 3.789829 9 H 1.093955 2.191502 2.922379 2.725652 2.442338 10 H 1.096989 2.202576 2.883542 3.130316 2.566719 11 H 2.174938 1.096121 2.164248 3.479136 3.720755 12 H 2.139768 1.095182 2.160646 3.024268 3.527697 13 C 3.399476 2.538730 1.532178 2.510026 2.745427 14 H 3.851443 2.785489 2.179951 3.469042 3.774742 15 H 3.136296 2.772387 2.159618 2.796030 2.581974 16 H 4.336039 3.500626 2.183024 2.714629 3.019761 17 Cl 4.141180 2.755593 1.861332 2.741160 3.729948 6 7 8 9 10 6 H 0.000000 7 H 1.772546 0.000000 8 H 4.021604 5.089858 0.000000 9 H 2.535718 3.801564 1.766547 0.000000 10 H 3.536491 4.092591 1.765419 1.772265 0.000000 11 H 3.864351 4.303940 2.462521 3.090810 2.587203 12 H 2.892320 3.932022 2.479430 2.475899 3.076456 13 C 3.477584 2.748868 4.274502 3.959011 3.207415 14 H 4.330493 3.729126 4.530311 4.593333 3.728899 15 H 3.792879 3.170266 3.991238 3.749704 2.605832 16 H 3.740323 2.498977 5.281721 4.737136 4.102538 17 Cl 2.972018 2.876987 4.879202 4.357732 4.648229 11 12 13 14 15 11 H 0.000000 12 H 1.753484 0.000000 13 C 2.579129 3.412944 0.000000 14 H 2.396109 3.576236 1.093785 0.000000 15 H 2.795518 3.812911 1.097966 1.775956 0.000000 16 H 3.634500 4.269175 1.094076 1.776043 1.775535 17 Cl 3.119493 2.675202 2.726601 2.882998 3.718692 16 17 16 H 0.000000 17 Cl 2.940623 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8113258 1.8598618 1.7484396 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.7997803842 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.002328 0.007137 0.004476 Rot= 0.999984 -0.003505 0.002050 -0.003837 Ang= -0.64 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.367608047 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001193925 -0.004030154 0.001690900 2 6 0.001840960 0.007365576 -0.002034362 3 6 -0.000621775 -0.007916785 -0.000538617 4 6 -0.000026748 0.004386688 0.000918709 5 1 0.000011476 -0.000030684 -0.000000962 6 1 -0.000044203 -0.000008864 0.000007689 7 1 0.000009131 0.000004157 0.000019271 8 1 0.000003926 -0.000004157 -0.000007403 9 1 -0.000019900 0.000037390 -0.000017112 10 1 0.000003938 0.000002571 -0.000023533 11 1 0.000008440 0.000101160 0.000018150 12 1 -0.000056587 0.000088178 0.000005851 13 6 0.000048291 -0.000009173 -0.000080720 14 1 0.000009310 0.000018549 -0.000020507 15 1 0.000019706 -0.000006712 0.000041325 16 1 0.000011713 -0.000008372 0.000036011 17 17 -0.000003753 0.000010633 -0.000014691 ------------------------------------------------------------------- Cartesian Forces: Max 0.007916785 RMS 0.001802982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003887272 RMS 0.000746600 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 8 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.92D-04 DEPred=-5.07D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.2810D+00 6.1708D-01 Trust test= 9.70D-01 RLast= 2.06D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00410 0.00498 0.01492 0.03774 Eigenvalues --- 0.04543 0.05310 0.05456 0.05499 0.05622 Eigenvalues --- 0.05710 0.05788 0.06783 0.07810 0.07898 Eigenvalues --- 0.11304 0.14145 0.14695 0.15278 0.15398 Eigenvalues --- 0.16019 0.16171 0.16229 0.16427 0.16607 Eigenvalues --- 0.17609 0.18057 0.18236 0.25479 0.27499 Eigenvalues --- 0.29843 0.30330 0.32254 0.33529 0.34028 Eigenvalues --- 0.34112 0.34131 0.34199 0.34404 0.34458 Eigenvalues --- 0.34562 0.34646 0.35050 0.353601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20196193D-06 EMin= 3.60970339D-03 Quartic linear search produced a step of 0.00806. Iteration 1 RMS(Cart)= 0.00149114 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90234 -0.00006 0.00000 -0.00022 -0.00022 2.90212 R2 2.07024 -0.00000 -0.00000 -0.00001 -0.00001 2.07023 R3 2.06727 0.00002 -0.00000 0.00008 0.00008 2.06735 R4 2.07301 -0.00000 -0.00000 -0.00002 -0.00002 2.07299 R5 2.92879 -0.00004 -0.00004 -0.00035 -0.00040 2.92840 R6 2.07137 -0.00004 0.00000 -0.00010 -0.00010 2.07127 R7 2.06959 0.00010 0.00000 0.00032 0.00032 2.06992 R8 2.89057 -0.00016 0.00000 -0.00050 -0.00050 2.89007 R9 2.89540 0.00000 -0.00000 -0.00005 -0.00005 2.89534 R10 3.51741 -0.00000 -0.00001 0.00026 0.00025 3.51766 R11 2.06998 0.00002 -0.00000 0.00009 0.00009 2.07007 R12 2.06871 -0.00001 0.00000 -0.00001 -0.00001 2.06870 R13 2.06667 0.00002 -0.00000 0.00004 0.00004 2.06671 R14 2.06695 -0.00002 -0.00000 -0.00003 -0.00003 2.06692 R15 2.07485 -0.00002 -0.00000 -0.00006 -0.00006 2.07479 R16 2.06750 0.00003 -0.00000 0.00006 0.00006 2.06756 A1 1.91166 -0.00000 0.00001 -0.00004 -0.00003 1.91163 A2 1.95102 -0.00001 -0.00000 -0.00026 -0.00026 1.95076 A3 1.96337 0.00004 -0.00001 0.00047 0.00046 1.96383 A4 1.87755 -0.00001 0.00000 -0.00028 -0.00028 1.87727 A5 1.87204 -0.00001 0.00000 -0.00005 -0.00005 1.87199 A6 1.88457 -0.00000 0.00000 0.00014 0.00014 1.88471 A7 2.01235 0.00009 -0.00004 0.00039 0.00035 2.01270 A8 1.92570 -0.00155 0.00029 0.00041 0.00070 1.92640 A9 1.87896 0.00155 -0.00026 0.00002 -0.00024 1.87871 A10 1.89441 0.00002 -0.00001 -0.00004 -0.00006 1.89436 A11 1.89050 -0.00004 0.00000 -0.00011 -0.00011 1.89039 A12 1.85526 -0.00004 0.00002 -0.00078 -0.00075 1.85451 A13 1.98993 -0.00048 0.00006 0.00001 0.00007 1.99000 A14 1.93586 0.00004 0.00004 0.00074 0.00077 1.93663 A15 1.87473 -0.00005 -0.00004 -0.00033 -0.00036 1.87437 A16 1.92208 0.00162 -0.00028 -0.00005 -0.00033 1.92175 A17 1.87574 -0.00124 0.00024 -0.00029 -0.00006 1.87569 A18 1.85919 0.00004 -0.00000 -0.00013 -0.00013 1.85905 A19 1.91654 0.00001 -0.00000 0.00002 0.00002 1.91655 A20 1.95065 -0.00005 -0.00001 -0.00024 -0.00025 1.95039 A21 1.92578 -0.00000 0.00001 0.00004 0.00005 1.92583 A22 1.89246 0.00002 0.00000 0.00004 0.00004 1.89249 A23 1.88867 0.00000 -0.00000 0.00004 0.00004 1.88871 A24 1.88828 0.00003 0.00000 0.00011 0.00012 1.88840 A25 1.93958 -0.00004 0.00000 -0.00020 -0.00020 1.93938 A26 1.90727 0.00006 0.00001 0.00043 0.00044 1.90771 A27 1.94357 0.00002 -0.00001 0.00002 0.00001 1.94357 A28 1.88929 -0.00001 0.00000 -0.00005 -0.00005 1.88925 A29 1.89436 -0.00000 -0.00000 -0.00016 -0.00016 1.89420 A30 1.88827 -0.00003 -0.00001 -0.00004 -0.00004 1.88823 D1 3.08254 -0.00078 0.00005 -0.00244 -0.00238 3.08016 D2 0.92904 0.00039 -0.00013 -0.00300 -0.00314 0.92590 D3 -1.08853 0.00039 -0.00017 -0.00231 -0.00247 -1.09100 D4 -1.12141 -0.00080 0.00006 -0.00297 -0.00291 -1.12432 D5 3.00827 0.00036 -0.00013 -0.00354 -0.00367 3.00460 D6 0.99070 0.00036 -0.00017 -0.00284 -0.00300 0.98770 D7 1.00239 -0.00078 0.00005 -0.00264 -0.00259 0.99980 D8 -1.15111 0.00038 -0.00013 -0.00321 -0.00335 -1.15446 D9 3.11451 0.00038 -0.00017 -0.00251 -0.00268 3.11183 D10 0.61087 0.00389 0.00000 0.00000 0.00000 0.61087 D11 -1.57079 0.00204 0.00030 -0.00054 -0.00023 -1.57102 D12 2.68714 0.00201 0.00031 -0.00058 -0.00028 2.68686 D13 2.78083 0.00191 0.00034 0.00079 0.00113 2.78196 D14 0.59917 0.00007 0.00065 0.00025 0.00090 0.60007 D15 -1.42608 0.00004 0.00065 0.00020 0.00086 -1.42523 D16 -1.49497 0.00185 0.00037 -0.00020 0.00016 -1.49481 D17 2.60656 0.00001 0.00067 -0.00074 -0.00007 2.60649 D18 0.58130 -0.00002 0.00067 -0.00079 -0.00012 0.58119 D19 -1.14459 -0.00074 0.00002 -0.00244 -0.00242 -1.14701 D20 0.95632 -0.00074 0.00001 -0.00254 -0.00253 0.95378 D21 3.05821 -0.00074 0.00001 -0.00253 -0.00251 3.05569 D22 1.04438 0.00026 -0.00012 -0.00149 -0.00161 1.04277 D23 -3.13791 0.00025 -0.00013 -0.00159 -0.00171 -3.13962 D24 -1.03602 0.00025 -0.00012 -0.00158 -0.00170 -1.03771 D25 3.06290 0.00046 -0.00013 -0.00184 -0.00197 3.06093 D26 -1.11938 0.00046 -0.00014 -0.00194 -0.00208 -1.12146 D27 0.98251 0.00046 -0.00013 -0.00193 -0.00206 0.98045 D28 -1.02749 0.00022 -0.00004 0.00157 0.00153 -1.02597 D29 1.05635 0.00022 -0.00003 0.00166 0.00163 1.05798 D30 3.14140 0.00024 -0.00004 0.00190 0.00186 -3.13992 D31 3.03628 -0.00042 0.00007 0.00104 0.00111 3.03738 D32 -1.16307 -0.00041 0.00008 0.00113 0.00121 -1.16186 D33 0.92198 -0.00040 0.00007 0.00137 0.00145 0.92343 D34 1.00735 0.00020 -0.00007 0.00149 0.00142 1.00877 D35 3.09120 0.00020 -0.00006 0.00158 0.00152 3.09272 D36 -1.10694 0.00022 -0.00006 0.00182 0.00176 -1.10518 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004840 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-6.327306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067144 -0.320828 0.114807 2 6 0 0.015730 0.223874 1.548306 3 6 0 1.399461 0.083449 2.231649 4 6 0 2.584025 0.246695 1.278186 5 1 0 2.593862 -0.575311 0.554179 6 1 0 2.534708 1.191870 0.728093 7 1 0 3.525531 0.223839 1.834174 8 1 0 -1.095502 -0.231253 -0.252095 9 1 0 0.577408 0.238508 -0.569681 10 1 0 0.209912 -1.380339 0.051283 11 1 0 -0.737009 -0.257147 2.183422 12 1 0 -0.245339 1.287138 1.515030 13 6 0 1.507322 -1.247664 2.982641 14 1 0 0.727201 -1.334747 3.744320 15 1 0 1.387923 -2.076035 2.272008 16 1 0 2.481621 -1.352867 3.469202 17 17 0 1.525438 1.426474 3.514408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535736 0.000000 3 C 2.606797 1.549641 0.000000 4 C 2.950293 2.582561 1.529357 0.000000 5 H 2.709015 2.876412 2.162051 1.095435 0.000000 6 H 3.071483 2.820463 2.185879 1.094710 1.776703 7 H 4.019974 3.521423 2.167456 1.093653 1.773424 8 H 1.095518 2.164121 3.534524 4.013616 3.792079 9 H 1.093996 2.191247 2.923571 2.727855 2.447744 10 H 1.096977 2.202789 2.883001 3.128728 2.565968 11 H 2.175303 1.096070 2.163986 3.478875 3.721608 12 H 2.139611 1.095352 2.160504 3.023891 3.528883 13 C 3.400359 2.539210 1.532150 2.509496 2.744095 14 H 3.851283 2.785313 2.179767 3.468511 3.773350 15 H 3.138709 2.774209 2.159891 2.795249 2.580193 16 H 4.337427 3.500938 2.183027 2.714707 3.019031 17 Cl 4.140854 2.755181 1.861467 2.741017 3.729830 6 7 8 9 10 6 H 0.000000 7 H 1.772633 0.000000 8 H 4.020506 5.090537 0.000000 9 H 2.534588 3.803966 1.766399 0.000000 10 H 3.532563 4.092116 1.765373 1.772376 0.000000 11 H 3.862870 4.303785 2.461896 3.090784 2.589254 12 H 2.890850 3.930893 2.480125 2.474381 3.076563 13 C 3.477044 2.749085 4.274494 3.961369 3.208385 14 H 4.329954 3.729410 4.528938 4.594364 3.729368 15 H 3.791832 3.170250 3.992708 3.753564 2.608318 16 H 3.740612 2.499813 5.282222 4.740367 4.104093 17 Cl 2.972746 2.875741 4.878927 4.357730 4.647799 11 12 13 14 15 11 H 0.000000 12 H 1.753084 0.000000 13 C 2.580096 3.413345 0.000000 14 H 2.396150 3.576290 1.093767 0.000000 15 H 2.798488 3.814642 1.097932 1.775884 0.000000 16 H 3.635025 4.269042 1.094106 1.775952 1.775505 17 Cl 3.118456 2.674431 2.726558 2.883467 3.718876 16 17 16 H 0.000000 17 Cl 2.939569 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8107831 1.8603216 1.7483726 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.8076772591 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000007 -0.000052 -0.000283 Rot= 1.000000 -0.000005 0.000010 0.000042 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367608685 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001201202 -0.004023569 0.001623976 2 6 0.001735725 0.007503704 -0.001971850 3 6 -0.000558423 -0.007895285 -0.000446224 4 6 0.000045382 0.004427855 0.000811995 5 1 -0.000000200 -0.000001663 0.000000043 6 1 -0.000001407 -0.000002433 -0.000001251 7 1 0.000000074 -0.000005706 -0.000002680 8 1 -0.000004102 -0.000003337 -0.000006620 9 1 0.000004859 -0.000005595 -0.000001193 10 1 0.000005881 -0.000000425 -0.000003861 11 1 -0.000009427 0.000008659 -0.000000601 12 1 -0.000006356 -0.000002471 -0.000008421 13 6 -0.000017105 -0.000008142 -0.000003587 14 1 -0.000000083 0.000001119 0.000001528 15 1 0.000004623 0.000001533 0.000004712 16 1 0.000000686 0.000003167 0.000006147 17 17 0.000001076 0.000002588 -0.000002112 ------------------------------------------------------------------- Cartesian Forces: Max 0.007895285 RMS 0.001807341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003921323 RMS 0.000752310 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 8 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.38D-07 DEPred=-6.33D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.20D-02 DXMaxT set to 7.62D-01 ITU= 0 1 0 Eigenvalues --- 0.00365 0.00393 0.00502 0.01489 0.03746 Eigenvalues --- 0.04455 0.05330 0.05471 0.05487 0.05631 Eigenvalues --- 0.05710 0.05784 0.06800 0.07847 0.07898 Eigenvalues --- 0.11267 0.14148 0.14711 0.15219 0.15430 Eigenvalues --- 0.16020 0.16175 0.16243 0.16450 0.16666 Eigenvalues --- 0.17629 0.18054 0.18507 0.25497 0.27591 Eigenvalues --- 0.30031 0.30406 0.32134 0.33562 0.34040 Eigenvalues --- 0.34103 0.34132 0.34221 0.34406 0.34473 Eigenvalues --- 0.34561 0.34649 0.35028 0.353441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.67174608D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03722 -0.03722 Iteration 1 RMS(Cart)= 0.00016839 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90212 -0.00002 -0.00001 -0.00005 -0.00006 2.90206 R2 2.07023 0.00001 -0.00000 0.00002 0.00002 2.07025 R3 2.06735 -0.00000 0.00000 -0.00000 0.00000 2.06735 R4 2.07299 0.00000 -0.00000 0.00000 -0.00000 2.07299 R5 2.92840 0.00001 -0.00001 0.00006 0.00004 2.92844 R6 2.07127 0.00000 -0.00000 0.00001 0.00001 2.07128 R7 2.06992 -0.00000 0.00001 -0.00001 0.00001 2.06992 R8 2.89007 0.00000 -0.00002 0.00003 0.00001 2.89008 R9 2.89534 0.00001 -0.00000 0.00002 0.00002 2.89537 R10 3.51766 0.00000 0.00001 -0.00002 -0.00001 3.51765 R11 2.07007 0.00000 0.00000 0.00000 0.00000 2.07008 R12 2.06870 -0.00000 -0.00000 -0.00000 -0.00000 2.06870 R13 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06670 R14 2.06692 -0.00000 -0.00000 0.00000 -0.00000 2.06692 R15 2.07479 -0.00000 -0.00000 -0.00001 -0.00001 2.07478 R16 2.06756 0.00000 0.00000 0.00001 0.00001 2.06757 A1 1.91163 0.00001 -0.00000 0.00006 0.00006 1.91168 A2 1.95076 0.00000 -0.00001 0.00001 -0.00000 1.95076 A3 1.96383 0.00000 0.00002 -0.00001 0.00001 1.96384 A4 1.87727 -0.00000 -0.00001 0.00001 -0.00000 1.87727 A5 1.87199 -0.00000 -0.00000 -0.00000 -0.00000 1.87198 A6 1.88471 -0.00001 0.00001 -0.00006 -0.00006 1.88465 A7 2.01270 0.00001 0.00001 -0.00001 0.00001 2.01270 A8 1.92640 -0.00158 0.00003 0.00004 0.00007 1.92647 A9 1.87871 0.00159 -0.00001 -0.00009 -0.00010 1.87861 A10 1.89436 0.00007 -0.00000 0.00009 0.00009 1.89445 A11 1.89039 -0.00003 -0.00000 0.00002 0.00001 1.89040 A12 1.85451 -0.00002 -0.00003 -0.00006 -0.00009 1.85442 A13 1.99000 -0.00051 0.00000 -0.00009 -0.00009 1.98991 A14 1.93663 -0.00006 0.00003 -0.00003 -0.00000 1.93663 A15 1.87437 0.00001 -0.00001 0.00003 0.00002 1.87439 A16 1.92175 0.00173 -0.00001 0.00009 0.00008 1.92183 A17 1.87569 -0.00126 -0.00000 -0.00002 -0.00002 1.87567 A18 1.85905 0.00002 -0.00000 0.00002 0.00001 1.85907 A19 1.91655 -0.00000 0.00000 -0.00003 -0.00003 1.91652 A20 1.95039 -0.00000 -0.00001 0.00001 0.00000 1.95040 A21 1.92583 0.00001 0.00000 0.00005 0.00005 1.92588 A22 1.89249 -0.00000 0.00000 -0.00002 -0.00002 1.89247 A23 1.88871 -0.00000 0.00000 -0.00004 -0.00004 1.88868 A24 1.88840 0.00000 0.00000 0.00003 0.00004 1.88843 A25 1.93938 0.00000 -0.00001 0.00001 0.00001 1.93939 A26 1.90771 0.00000 0.00002 0.00004 0.00005 1.90776 A27 1.94357 -0.00000 0.00000 -0.00003 -0.00003 1.94354 A28 1.88925 -0.00000 -0.00000 0.00002 0.00002 1.88927 A29 1.89420 -0.00000 -0.00001 -0.00003 -0.00003 1.89417 A30 1.88823 -0.00000 -0.00000 -0.00001 -0.00001 1.88822 D1 3.08016 -0.00078 -0.00009 0.00003 -0.00006 3.08010 D2 0.92590 0.00040 -0.00012 -0.00012 -0.00024 0.92567 D3 -1.09100 0.00037 -0.00009 -0.00002 -0.00011 -1.09111 D4 -1.12432 -0.00077 -0.00011 0.00008 -0.00003 -1.12435 D5 3.00460 0.00040 -0.00014 -0.00007 -0.00020 3.00440 D6 0.98770 0.00037 -0.00011 0.00003 -0.00008 0.98762 D7 0.99980 -0.00078 -0.00010 -0.00000 -0.00010 0.99971 D8 -1.15446 0.00040 -0.00012 -0.00015 -0.00027 -1.15473 D9 3.11183 0.00037 -0.00010 -0.00005 -0.00015 3.11168 D10 0.61087 0.00392 0.00000 0.00000 0.00000 0.61087 D11 -1.57102 0.00204 -0.00001 -0.00002 -0.00003 -1.57105 D12 2.68686 0.00204 -0.00001 -0.00005 -0.00006 2.68680 D13 2.78196 0.00189 0.00004 0.00013 0.00017 2.78213 D14 0.60007 0.00002 0.00003 0.00010 0.00013 0.60021 D15 -1.42523 0.00002 0.00003 0.00007 0.00011 -1.42512 D16 -1.49481 0.00189 0.00001 0.00011 0.00012 -1.49469 D17 2.60649 0.00001 -0.00000 0.00009 0.00008 2.60657 D18 0.58119 0.00001 -0.00000 0.00006 0.00006 0.58124 D19 -1.14701 -0.00069 -0.00009 0.00029 0.00020 -1.14681 D20 0.95378 -0.00070 -0.00009 0.00024 0.00015 0.95394 D21 3.05569 -0.00069 -0.00009 0.00032 0.00023 3.05592 D22 1.04277 0.00023 -0.00006 0.00025 0.00019 1.04296 D23 -3.13962 0.00023 -0.00006 0.00021 0.00014 -3.13948 D24 -1.03771 0.00024 -0.00006 0.00029 0.00022 -1.03749 D25 3.06093 0.00046 -0.00007 0.00031 0.00024 3.06117 D26 -1.12146 0.00046 -0.00008 0.00027 0.00019 -1.12127 D27 0.98045 0.00047 -0.00008 0.00035 0.00027 0.98072 D28 -1.02597 0.00020 0.00006 0.00023 0.00029 -1.02568 D29 1.05798 0.00021 0.00006 0.00029 0.00035 1.05832 D30 -3.13992 0.00020 0.00007 0.00028 0.00035 -3.13957 D31 3.03738 -0.00040 0.00004 0.00030 0.00034 3.03773 D32 -1.16186 -0.00040 0.00004 0.00036 0.00041 -1.16145 D33 0.92343 -0.00040 0.00005 0.00035 0.00041 0.92384 D34 1.00877 0.00020 0.00005 0.00026 0.00032 1.00909 D35 3.09272 0.00020 0.00006 0.00032 0.00038 3.09310 D36 -1.10518 0.00020 0.00007 0.00031 0.00038 -1.10480 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-3.058797D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5496 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5322 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8615 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0954 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0947 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.5282 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7704 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.5192 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5599 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.257 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.319 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.3746 -DE/DX = -0.0016 ! ! A9 A(1,2,12) 107.6424 -DE/DX = 0.0016 ! ! A10 A(3,2,11) 108.5388 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 108.3116 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2555 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0186 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 110.961 -DE/DX = -0.0001 ! ! A15 A(2,3,17) 107.3932 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.1081 -DE/DX = 0.0017 ! ! A17 A(4,3,17) 107.4689 -DE/DX = -0.0013 ! ! A18 A(13,3,17) 106.516 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8104 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7494 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.342 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4318 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2153 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1971 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1183 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3038 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3586 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.246 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5297 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1877 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.4802 -DE/DX = -0.0008 ! ! D2 D(8,1,2,11) 53.0503 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -62.5097 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -64.419 -DE/DX = -0.0008 ! ! D5 D(9,1,2,11) 172.1511 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 56.5911 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 57.2844 -DE/DX = -0.0008 ! ! D8 D(10,1,2,11) -66.1455 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) 178.2945 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 35.0 -DE/DX = 0.0039 ! ! D11 D(1,2,3,13) -90.013 -DE/DX = 0.002 ! ! D12 D(1,2,3,17) 153.9458 -DE/DX = 0.002 ! ! D13 D(11,2,3,4) 159.3946 -DE/DX = 0.0019 ! ! D14 D(11,2,3,13) 34.3816 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -81.6596 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -85.6463 -DE/DX = 0.0019 ! ! D17 D(12,2,3,13) 149.3407 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 33.2995 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -65.7189 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) 54.6479 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 175.0783 -DE/DX = -0.0007 ! ! D22 D(13,3,4,5) 59.7464 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) -179.8869 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.4565 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 175.3783 -DE/DX = 0.0005 ! ! D26 D(17,3,4,6) -64.2549 -DE/DX = 0.0005 ! ! D27 D(17,3,4,7) 56.1755 -DE/DX = 0.0005 ! ! D28 D(2,3,13,14) -58.7835 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 60.6176 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) -179.9042 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 174.0293 -DE/DX = -0.0004 ! ! D32 D(4,3,13,15) -66.5696 -DE/DX = -0.0004 ! ! D33 D(4,3,13,16) 52.9086 -DE/DX = -0.0004 ! ! D34 D(17,3,13,14) 57.7985 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 177.1996 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -63.3222 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01191016 RMS(Int)= 0.00788068 Iteration 2 RMS(Cart)= 0.00008061 RMS(Int)= 0.00788051 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00788051 Iteration 1 RMS(Cart)= 0.00797740 RMS(Int)= 0.00527007 Iteration 2 RMS(Cart)= 0.00534273 RMS(Int)= 0.00582359 Iteration 3 RMS(Cart)= 0.00357679 RMS(Int)= 0.00669999 Iteration 4 RMS(Cart)= 0.00239397 RMS(Int)= 0.00743683 Iteration 5 RMS(Cart)= 0.00160206 RMS(Int)= 0.00797816 Iteration 6 RMS(Cart)= 0.00107200 RMS(Int)= 0.00835759 Iteration 7 RMS(Cart)= 0.00071728 RMS(Int)= 0.00861810 Iteration 8 RMS(Cart)= 0.00047991 RMS(Int)= 0.00879509 Iteration 9 RMS(Cart)= 0.00032108 RMS(Int)= 0.00891463 Iteration 10 RMS(Cart)= 0.00021482 RMS(Int)= 0.00899510 Iteration 11 RMS(Cart)= 0.00014372 RMS(Int)= 0.00904914 Iteration 12 RMS(Cart)= 0.00009615 RMS(Int)= 0.00908539 Iteration 13 RMS(Cart)= 0.00006433 RMS(Int)= 0.00910968 Iteration 14 RMS(Cart)= 0.00004304 RMS(Int)= 0.00912595 Iteration 15 RMS(Cart)= 0.00002879 RMS(Int)= 0.00913684 Iteration 16 RMS(Cart)= 0.00001926 RMS(Int)= 0.00914413 Iteration 17 RMS(Cart)= 0.00001289 RMS(Int)= 0.00914901 Iteration 18 RMS(Cart)= 0.00000862 RMS(Int)= 0.00915228 Iteration 19 RMS(Cart)= 0.00000577 RMS(Int)= 0.00915446 Iteration 20 RMS(Cart)= 0.00000386 RMS(Int)= 0.00915592 Iteration 21 RMS(Cart)= 0.00000258 RMS(Int)= 0.00915690 Iteration 22 RMS(Cart)= 0.00000173 RMS(Int)= 0.00915756 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00915799 Iteration 24 RMS(Cart)= 0.00000077 RMS(Int)= 0.00915829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072135 -0.350060 0.126819 2 6 0 0.032456 0.242185 1.539963 3 6 0 1.410589 0.074391 2.228528 4 6 0 2.591930 0.281545 1.279505 5 1 0 2.611330 -0.517954 0.530831 6 1 0 2.530009 1.242312 0.758366 7 1 0 3.534310 0.253731 1.833782 8 1 0 -1.100904 -0.251053 -0.236536 9 1 0 0.579481 0.171112 -0.580844 10 1 0 0.181732 -1.416958 0.098483 11 1 0 -0.732461 -0.227883 2.168729 12 1 0 -0.208788 1.310267 1.510912 13 6 0 1.489955 -1.262573 2.972725 14 1 0 0.701462 -1.341355 3.726657 15 1 0 1.363893 -2.084892 2.256238 16 1 0 2.457863 -1.386244 3.467678 17 17 0 1.554427 1.409087 3.518093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535796 0.000000 3 C 2.606878 1.549687 0.000000 4 C 2.970666 2.572994 1.529419 0.000000 5 H 2.718897 2.871716 2.162135 1.095485 0.000000 6 H 3.115390 2.801593 2.185982 1.094758 1.776774 7 H 4.035435 3.514178 2.167528 1.093653 1.773435 8 H 1.095533 2.164194 3.534127 4.027289 3.800101 9 H 1.094080 2.191372 2.931326 2.742817 2.416411 10 H 1.097051 2.202931 2.875988 3.176284 2.626420 11 H 2.149501 1.096087 2.165089 3.478765 3.734673 12 H 2.165889 1.095373 2.159802 2.992631 3.500859 13 C 3.372238 2.537993 1.532188 2.542763 2.788330 14 H 3.813130 2.781511 2.179814 3.492310 3.812990 15 H 3.099394 2.775079 2.159965 2.839384 2.643562 16 H 4.316933 3.500067 2.183055 2.754559 3.066357 17 Cl 4.152234 2.755187 1.861473 2.712755 3.708675 6 7 8 9 10 6 H 0.000000 7 H 1.772692 0.000000 8 H 4.050123 5.101591 0.000000 9 H 2.597212 3.816839 1.766483 0.000000 10 H 3.608541 4.128225 1.765425 1.772471 0.000000 11 H 3.846337 4.306910 2.433430 3.072546 2.556475 12 H 2.841118 3.902729 2.507422 2.508881 3.096000 13 C 3.501364 2.788504 4.246772 3.938561 3.161732 14 H 4.339318 3.761955 4.488227 4.566947 3.665991 15 H 3.830631 3.218436 3.956275 3.708623 2.549421 16 H 3.775564 2.553012 5.260673 4.726966 4.066103 17 Cl 2.931837 2.844590 4.889180 4.391399 4.643766 11 12 13 14 15 11 H 0.000000 12 H 1.752958 0.000000 13 C 2.579946 3.412056 0.000000 14 H 2.392299 3.573399 1.093774 0.000000 15 H 2.801935 3.815224 1.097931 1.775893 0.000000 16 H 3.634176 4.267450 1.094130 1.775959 1.775518 17 Cl 3.119345 2.673475 2.727518 2.887210 3.719740 16 17 16 H 0.000000 17 Cl 2.938131 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8372351 1.8480249 1.7558796 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9001208338 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.30D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.002397 0.008905 0.007131 Rot= 0.999997 -0.001408 -0.001685 0.001429 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368124932 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227841 -0.000304486 0.000233063 2 6 -0.000287213 0.002474306 0.000606453 3 6 -0.002257242 -0.002835892 -0.001037091 4 6 0.000624637 -0.000846920 0.000966366 5 1 0.000392499 -0.000183121 -0.000370371 6 1 -0.000661037 -0.000223626 0.000436975 7 1 0.000133379 -0.000117017 -0.000153116 8 1 0.000047772 0.000033825 -0.000001576 9 1 -0.000038623 -0.000228050 -0.000588977 10 1 0.000113890 0.000291248 0.000551376 11 1 0.000326057 0.001380101 0.002288945 12 1 -0.000023138 -0.000491457 -0.002736328 13 6 0.002724321 0.000335619 -0.002101819 14 1 0.000057972 0.000511653 -0.000296862 15 1 0.000107234 -0.000086447 0.000048562 16 1 0.000092146 -0.000121994 -0.000020854 17 17 -0.001580494 0.000412259 0.002175254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835892 RMS 0.001081203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003197091 RMS 0.000906374 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 9 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00365 0.00394 0.00502 0.01493 0.03710 Eigenvalues --- 0.04480 0.05329 0.05473 0.05487 0.05630 Eigenvalues --- 0.05709 0.05784 0.06905 0.07769 0.07889 Eigenvalues --- 0.11297 0.14122 0.14671 0.15218 0.15424 Eigenvalues --- 0.16019 0.16172 0.16243 0.16450 0.16672 Eigenvalues --- 0.17643 0.18123 0.18506 0.25507 0.27589 Eigenvalues --- 0.30030 0.30398 0.32120 0.33564 0.34039 Eigenvalues --- 0.34103 0.34131 0.34221 0.34406 0.34474 Eigenvalues --- 0.34560 0.34649 0.35027 0.353351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.18879865D-04 EMin= 3.64597062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02702391 RMS(Int)= 0.00047318 Iteration 2 RMS(Cart)= 0.00051110 RMS(Int)= 0.00010428 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010428 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90223 -0.00013 0.00000 -0.00021 -0.00021 2.90203 R2 2.07026 -0.00004 0.00000 0.00006 0.00006 2.07031 R3 2.06751 0.00025 0.00000 -0.00002 -0.00002 2.06749 R4 2.07313 -0.00027 0.00000 -0.00024 -0.00024 2.07289 R5 2.92848 -0.00014 0.00000 -0.00527 -0.00527 2.92321 R6 2.07130 0.00049 0.00000 0.00017 0.00017 2.07147 R7 2.06995 -0.00040 0.00000 0.00045 0.00045 2.07040 R8 2.89018 -0.00035 0.00000 -0.00042 -0.00042 2.88977 R9 2.89542 -0.00155 0.00000 -0.00058 -0.00058 2.89483 R10 3.51767 0.00168 0.00000 0.00090 0.00090 3.51857 R11 2.07017 0.00039 0.00000 0.00013 0.00013 2.07030 R12 2.06879 -0.00037 0.00000 0.00010 0.00010 2.06890 R13 2.06670 0.00004 0.00000 -0.00005 -0.00005 2.06666 R14 2.06693 -0.00028 0.00000 -0.00005 -0.00005 2.06688 R15 2.07479 0.00002 0.00000 -0.00042 -0.00042 2.07437 R16 2.06761 0.00009 0.00000 -0.00005 -0.00005 2.06755 A1 1.91164 0.00001 0.00000 0.00139 0.00139 1.91303 A2 1.95077 0.00102 0.00000 -0.00016 -0.00016 1.95061 A3 1.96388 -0.00101 0.00000 -0.00074 -0.00074 1.96313 A4 1.87728 -0.00033 0.00000 -0.00031 -0.00031 1.87697 A5 1.87196 0.00035 0.00000 0.00014 0.00014 1.87210 A6 1.88466 -0.00003 0.00000 -0.00032 -0.00032 1.88434 A7 2.01269 -0.00096 0.00000 -0.00394 -0.00420 2.00849 A8 1.89118 0.00142 0.00000 0.03515 0.03525 1.92642 A9 1.91412 -0.00091 0.00000 -0.03154 -0.03153 1.88259 A10 1.89577 -0.00111 0.00000 -0.00154 -0.00175 1.89402 A11 1.88938 0.00171 0.00000 0.00131 0.00094 1.89032 A12 1.85427 -0.00011 0.00000 0.00110 0.00141 1.85568 A13 1.97853 0.00066 0.00000 0.00706 0.00688 1.98541 A14 1.93516 0.00256 0.00000 0.00619 0.00612 1.94128 A15 1.87433 -0.00175 0.00000 -0.00525 -0.00543 1.86890 A16 1.96012 -0.00320 0.00000 -0.03295 -0.03285 1.92727 A17 1.84738 0.00161 0.00000 0.02780 0.02777 1.87515 A18 1.85998 0.00006 0.00000 -0.00101 -0.00077 1.85920 A19 1.91654 0.00071 0.00000 -0.00002 -0.00002 1.91652 A20 1.95041 -0.00122 0.00000 -0.00182 -0.00182 1.94860 A21 1.92585 0.00037 0.00000 0.00177 0.00177 1.92762 A22 1.89248 0.00017 0.00000 -0.00012 -0.00012 1.89236 A23 1.88867 -0.00039 0.00000 -0.00073 -0.00073 1.88794 A24 1.88843 0.00037 0.00000 0.00092 0.00092 1.88935 A25 1.93939 -0.00081 0.00000 -0.00025 -0.00025 1.93914 A26 1.90777 0.00026 0.00000 0.00217 0.00217 1.90994 A27 1.94354 0.00021 0.00000 -0.00124 -0.00124 1.94230 A28 1.88925 0.00025 0.00000 0.00059 0.00059 1.88984 A29 1.89417 0.00026 0.00000 -0.00044 -0.00044 1.89373 A30 1.88822 -0.00017 0.00000 -0.00082 -0.00082 1.88740 D1 3.06280 -0.00078 0.00000 0.00794 0.00790 3.07070 D2 0.93443 0.00024 0.00000 -0.01422 -0.01438 0.92005 D3 -1.08259 0.00007 0.00000 -0.01805 -0.01786 -1.10045 D4 -1.14166 -0.00055 0.00000 0.00837 0.00833 -1.13333 D5 3.01316 0.00047 0.00000 -0.01379 -0.01395 2.99921 D6 0.99613 0.00030 0.00000 -0.01762 -0.01743 0.97871 D7 0.98244 -0.00057 0.00000 0.00730 0.00726 0.98971 D8 -1.14592 0.00044 0.00000 -0.01486 -0.01502 -1.16094 D9 3.12024 0.00027 0.00000 -0.01869 -0.01850 3.10174 D10 0.69813 -0.00001 0.00000 0.00000 0.00001 0.69813 D11 -1.52526 0.00166 0.00000 0.03384 0.03389 -1.49137 D12 2.73232 0.00123 0.00000 0.03477 0.03471 2.76703 D13 2.82402 0.00034 0.00000 0.04193 0.04191 2.86593 D14 0.60063 0.00200 0.00000 0.07577 0.07579 0.67643 D15 -1.42497 0.00157 0.00000 0.07670 0.07661 -1.34836 D16 -1.45282 0.00052 0.00000 0.04311 0.04314 -1.40968 D17 2.60697 0.00219 0.00000 0.07695 0.07703 2.68400 D18 0.58137 0.00176 0.00000 0.07788 0.07785 0.65922 D19 -1.16207 -0.00062 0.00000 0.00378 0.00384 -1.15822 D20 0.93872 -0.00073 0.00000 0.00243 0.00250 0.94121 D21 3.04069 -0.00081 0.00000 0.00359 0.00365 3.04434 D22 1.04823 0.00075 0.00000 -0.00964 -0.00952 1.03871 D23 -3.13418 0.00064 0.00000 -0.01099 -0.01086 3.13814 D24 -1.03221 0.00055 0.00000 -0.00983 -0.00971 -1.04191 D25 3.07114 0.00012 0.00000 -0.01130 -0.01149 3.05965 D26 -1.11127 0.00002 0.00000 -0.01265 -0.01283 -1.12410 D27 0.99071 -0.00007 0.00000 -0.01149 -0.01168 0.97903 D28 -1.02101 0.00034 0.00000 0.00041 0.00047 -1.02054 D29 1.06298 0.00033 0.00000 0.00238 0.00244 1.06542 D30 -3.13491 0.00042 0.00000 0.00200 0.00205 -3.13286 D31 3.02875 -0.00007 0.00000 0.01233 0.01234 3.04110 D32 -1.17044 -0.00009 0.00000 0.01429 0.01431 -1.15613 D33 0.91485 0.00001 0.00000 0.01391 0.01393 0.92877 D34 1.01345 -0.00036 0.00000 -0.00318 -0.00325 1.01020 D35 3.09744 -0.00038 0.00000 -0.00121 -0.00128 3.09616 D36 -1.10045 -0.00029 0.00000 -0.00160 -0.00167 -1.10212 Item Value Threshold Converged? Maximum Force 0.003194 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.106093 0.001800 NO RMS Displacement 0.027031 0.001200 NO Predicted change in Energy=-4.763240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075516 -0.357388 0.136816 2 6 0 0.025709 0.251125 1.543160 3 6 0 1.401054 0.085839 2.231639 4 6 0 2.589196 0.276964 1.288115 5 1 0 2.606893 -0.528348 0.545552 6 1 0 2.535090 1.234080 0.759326 7 1 0 3.529084 0.246771 1.846436 8 1 0 -1.100656 -0.254088 -0.235575 9 1 0 0.585681 0.148872 -0.572762 10 1 0 0.169354 -1.426551 0.123827 11 1 0 -0.744691 -0.171741 2.198347 12 1 0 -0.192360 1.321787 1.462592 13 6 0 1.502132 -1.262163 2.952282 14 1 0 0.714336 -1.367062 3.703718 15 1 0 1.392775 -2.075252 2.222972 16 1 0 2.471290 -1.376372 3.447004 17 17 0 1.515780 1.399184 3.546480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535688 0.000000 3 C 2.600960 1.546898 0.000000 4 C 2.971294 2.576273 1.529199 0.000000 5 H 2.718752 2.874944 2.161981 1.095554 0.000000 6 H 3.120184 2.806704 2.184536 1.094813 1.776796 7 H 4.034966 3.516480 2.168592 1.093628 1.773005 8 H 1.095563 2.165141 3.530049 4.027240 3.798855 9 H 1.094066 2.191152 2.921210 2.737398 2.407187 10 H 1.096924 2.202211 2.871808 3.180121 2.631771 11 H 2.175355 1.096177 2.161406 3.484920 3.753933 12 H 2.142653 1.095611 2.158233 2.976433 3.478473 13 C 3.351782 2.540765 1.531879 2.513976 2.747969 14 H 3.790264 2.785812 2.179340 3.471752 3.776139 15 H 3.075547 2.782632 2.161125 2.799697 2.584712 16 H 4.299057 3.500604 2.181875 2.721805 3.025881 17 Cl 4.152539 2.748025 1.861946 2.740769 3.729809 6 7 8 9 10 6 H 0.000000 7 H 1.773305 0.000000 8 H 4.052545 5.100992 0.000000 9 H 2.598524 3.811263 1.766297 0.000000 10 H 3.616562 4.129791 1.765437 1.772153 0.000000 11 H 3.847607 4.308613 2.461192 3.090587 2.591073 12 H 2.818024 3.892575 2.488404 2.474620 3.078391 13 C 3.479552 2.758317 4.237116 3.906000 3.131050 14 H 4.330188 3.738551 4.477827 4.539041 3.621624 15 H 3.794578 3.177638 3.946934 3.662548 2.514753 16 H 3.747284 2.513034 5.251638 4.694721 4.042886 17 Cl 2.972285 2.876039 4.887022 4.404148 4.638124 11 12 13 14 15 11 H 0.000000 12 H 1.754147 0.000000 13 C 2.608764 3.430346 0.000000 14 H 2.413233 3.615889 1.093747 0.000000 15 H 2.862293 3.825011 1.097710 1.776069 0.000000 16 H 3.654150 4.279367 1.094102 1.775634 1.774790 17 Cl 3.065126 2.695611 2.726908 2.884295 3.720015 16 17 16 H 0.000000 17 Cl 2.937109 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8385978 1.8557393 1.7493520 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9320903375 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.30D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.002685 0.005864 0.003610 Rot= 0.999986 -0.003234 0.001969 -0.003609 Ang= -0.60 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.368591120 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001255617 -0.003550763 0.001505200 2 6 0.001690353 0.006486734 -0.001878180 3 6 -0.000625829 -0.006874330 -0.000484269 4 6 0.000042043 0.003785543 0.000855710 5 1 0.000025021 -0.000003692 0.000023840 6 1 -0.000013524 -0.000011161 0.000017416 7 1 0.000006822 0.000029374 0.000030970 8 1 0.000042155 0.000008814 0.000028096 9 1 -0.000024660 0.000028381 -0.000035691 10 1 -0.000022732 0.000018643 0.000008489 11 1 0.000028405 0.000011659 -0.000010769 12 1 0.000034263 0.000023749 0.000005522 13 6 0.000106623 0.000060677 -0.000048278 14 1 -0.000020081 -0.000000758 -0.000004553 15 1 0.000000252 0.000008537 -0.000006096 16 1 -0.000003383 0.000019239 -0.000000574 17 17 -0.000010111 -0.000040645 -0.000006830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006874330 RMS 0.001583571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003457864 RMS 0.000665027 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 9 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.66D-04 DEPred=-4.76D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.2810D+00 5.7686D-01 Trust test= 9.79D-01 RLast= 1.92D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00394 0.00501 0.01557 0.03747 Eigenvalues --- 0.04458 0.05337 0.05478 0.05495 0.05624 Eigenvalues --- 0.05701 0.05777 0.06811 0.07813 0.07887 Eigenvalues --- 0.11250 0.14114 0.14688 0.15219 0.15435 Eigenvalues --- 0.16020 0.16173 0.16232 0.16453 0.16656 Eigenvalues --- 0.17623 0.18039 0.18357 0.25505 0.27592 Eigenvalues --- 0.30001 0.30417 0.32131 0.33564 0.34041 Eigenvalues --- 0.34103 0.34132 0.34223 0.34406 0.34477 Eigenvalues --- 0.34559 0.34651 0.35029 0.353271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.26178615D-07 EMin= 3.65541690D-03 Quartic linear search produced a step of 0.01133. Iteration 1 RMS(Cart)= 0.00133716 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90203 0.00009 -0.00000 0.00025 0.00025 2.90228 R2 2.07031 -0.00005 0.00000 -0.00014 -0.00014 2.07017 R3 2.06749 0.00002 -0.00000 0.00007 0.00007 2.06756 R4 2.07289 -0.00002 -0.00000 -0.00005 -0.00005 2.07283 R5 2.92321 0.00005 -0.00006 0.00006 -0.00000 2.92321 R6 2.07147 -0.00003 0.00000 -0.00009 -0.00009 2.07138 R7 2.07040 0.00002 0.00001 0.00006 0.00007 2.07047 R8 2.88977 -0.00005 -0.00000 -0.00011 -0.00012 2.88965 R9 2.89483 -0.00010 -0.00001 -0.00025 -0.00026 2.89457 R10 3.51857 -0.00003 0.00001 -0.00027 -0.00026 3.51831 R11 2.07030 -0.00001 0.00000 -0.00002 -0.00002 2.07028 R12 2.06890 -0.00002 0.00000 -0.00004 -0.00003 2.06886 R13 2.06666 0.00002 -0.00000 0.00005 0.00005 2.06671 R14 2.06688 0.00001 -0.00000 0.00005 0.00005 2.06693 R15 2.07437 -0.00000 -0.00000 -0.00001 -0.00002 2.07435 R16 2.06755 -0.00000 -0.00000 -0.00001 -0.00001 2.06754 A1 1.91303 -0.00004 0.00002 -0.00044 -0.00043 1.91261 A2 1.95061 0.00003 -0.00000 0.00020 0.00020 1.95081 A3 1.96313 -0.00000 -0.00001 0.00015 0.00014 1.96328 A4 1.87697 -0.00001 -0.00000 -0.00018 -0.00018 1.87679 A5 1.87210 0.00001 0.00000 -0.00002 -0.00002 1.87208 A6 1.88434 0.00001 -0.00000 0.00027 0.00026 1.88460 A7 2.00849 0.00020 -0.00005 0.00061 0.00056 2.00905 A8 1.92642 -0.00147 0.00040 -0.00028 0.00012 1.92654 A9 1.88259 0.00139 -0.00036 0.00024 -0.00012 1.88247 A10 1.89402 -0.00001 -0.00002 -0.00015 -0.00017 1.89385 A11 1.89032 -0.00011 0.00001 -0.00052 -0.00051 1.88981 A12 1.85568 0.00002 0.00002 0.00006 0.00008 1.85576 A13 1.98541 -0.00035 0.00008 0.00023 0.00031 1.98572 A14 1.94128 0.00002 0.00007 0.00046 0.00053 1.94180 A15 1.86890 -0.00006 -0.00006 -0.00009 -0.00015 1.86875 A16 1.92727 0.00138 -0.00037 -0.00048 -0.00086 1.92642 A17 1.87515 -0.00111 0.00031 -0.00002 0.00029 1.87544 A18 1.85920 0.00004 -0.00001 -0.00012 -0.00013 1.85908 A19 1.91652 0.00003 -0.00000 0.00010 0.00010 1.91662 A20 1.94860 -0.00002 -0.00002 -0.00005 -0.00007 1.94853 A21 1.92762 -0.00003 0.00002 -0.00022 -0.00020 1.92742 A22 1.89236 0.00001 -0.00000 0.00017 0.00017 1.89253 A23 1.88794 0.00000 -0.00001 0.00011 0.00010 1.88804 A24 1.88935 0.00001 0.00001 -0.00010 -0.00009 1.88926 A25 1.93914 -0.00000 -0.00000 0.00010 0.00010 1.93924 A26 1.90994 -0.00001 0.00002 -0.00010 -0.00008 1.90986 A27 1.94230 -0.00002 -0.00001 -0.00018 -0.00019 1.94211 A28 1.88984 0.00000 0.00001 0.00000 0.00001 1.88985 A29 1.89373 0.00001 -0.00000 0.00008 0.00008 1.89381 A30 1.88740 0.00002 -0.00001 0.00010 0.00009 1.88750 D1 3.07070 -0.00068 0.00009 -0.00077 -0.00068 3.07002 D2 0.92005 0.00035 -0.00016 -0.00080 -0.00096 0.91909 D3 -1.10045 0.00033 -0.00020 -0.00085 -0.00105 -1.10150 D4 -1.13333 -0.00071 0.00009 -0.00115 -0.00106 -1.13438 D5 2.99921 0.00033 -0.00016 -0.00118 -0.00134 2.99787 D6 0.97871 0.00031 -0.00020 -0.00124 -0.00143 0.97728 D7 0.98971 -0.00067 0.00008 -0.00055 -0.00046 0.98924 D8 -1.16094 0.00037 -0.00017 -0.00057 -0.00074 -1.16169 D9 3.10174 0.00034 -0.00021 -0.00063 -0.00084 3.10090 D10 0.69813 0.00346 0.00000 0.00000 -0.00000 0.69813 D11 -1.49137 0.00186 0.00038 0.00009 0.00048 -1.49089 D12 2.76703 0.00184 0.00039 0.00005 0.00044 2.76747 D13 2.86593 0.00166 0.00047 -0.00005 0.00042 2.86635 D14 0.67643 0.00007 0.00086 0.00004 0.00090 0.67732 D15 -1.34836 0.00004 0.00087 -0.00000 0.00086 -1.34750 D16 -1.40968 0.00162 0.00049 -0.00033 0.00016 -1.40952 D17 2.68400 0.00002 0.00087 -0.00024 0.00063 2.68464 D18 0.65922 0.00000 0.00088 -0.00028 0.00060 0.65982 D19 -1.15822 -0.00065 0.00004 -0.00256 -0.00251 -1.16074 D20 0.94121 -0.00063 0.00003 -0.00231 -0.00228 0.93893 D21 3.04434 -0.00065 0.00004 -0.00261 -0.00257 3.04177 D22 1.03871 0.00022 -0.00011 -0.00216 -0.00226 1.03644 D23 3.13814 0.00024 -0.00012 -0.00191 -0.00203 3.13611 D24 -1.04191 0.00022 -0.00011 -0.00221 -0.00232 -1.04423 D25 3.05965 0.00037 -0.00013 -0.00257 -0.00270 3.05695 D26 -1.12410 0.00039 -0.00015 -0.00232 -0.00247 -1.12657 D27 0.97903 0.00037 -0.00013 -0.00263 -0.00276 0.97627 D28 -1.02054 0.00023 0.00001 0.00117 0.00118 -1.01936 D29 1.06542 0.00022 0.00003 0.00117 0.00120 1.06662 D30 -3.13286 0.00022 0.00002 0.00112 0.00115 -3.13171 D31 3.04110 -0.00039 0.00014 0.00089 0.00103 3.04212 D32 -1.15613 -0.00040 0.00016 0.00089 0.00105 -1.15508 D33 0.92877 -0.00039 0.00016 0.00084 0.00099 0.92977 D34 1.01020 0.00019 -0.00004 0.00124 0.00120 1.01140 D35 3.09616 0.00018 -0.00001 0.00123 0.00122 3.09738 D36 -1.10212 0.00018 -0.00002 0.00118 0.00116 -1.10095 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004027 0.001800 NO RMS Displacement 0.001337 0.001200 NO Predicted change in Energy=-5.105382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076300 -0.357115 0.136492 2 6 0 0.025736 0.251316 1.542958 3 6 0 1.400959 0.085761 2.231613 4 6 0 2.589508 0.276398 1.288606 5 1 0 2.608831 -0.530375 0.547683 6 1 0 2.534666 1.232456 0.758020 7 1 0 3.528928 0.248547 1.847883 8 1 0 -1.101746 -0.253727 -0.234813 9 1 0 0.584041 0.149451 -0.573721 10 1 0 0.168481 -1.426266 0.123116 11 1 0 -0.744727 -0.170925 2.198394 12 1 0 -0.191505 1.322181 1.462350 13 6 0 1.502606 -1.262169 2.952020 14 1 0 0.714191 -1.368073 3.702701 15 1 0 1.394757 -2.075149 2.222377 16 1 0 2.471448 -1.375378 3.447573 17 17 0 1.515273 1.398723 3.546678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535820 0.000000 3 C 2.601531 1.546897 0.000000 4 C 2.972413 2.576480 1.529136 0.000000 5 H 2.721953 2.876454 2.161990 1.095546 0.000000 6 H 3.119324 2.805974 2.184417 1.094795 1.776884 7 H 4.036503 3.516439 2.168410 1.093653 1.773082 8 H 1.095489 2.164891 3.530162 4.028299 3.802264 9 H 1.094104 2.191440 2.922553 2.739759 2.412361 10 H 1.096897 2.202409 2.872453 3.181007 2.634043 11 H 2.175523 1.096129 2.161240 3.484959 3.755050 12 H 2.142709 1.095648 2.157879 2.976220 3.480008 13 C 3.352501 2.541109 1.531742 2.513065 2.745923 14 H 3.790087 2.785836 2.179308 3.471161 3.774326 15 H 3.076779 2.783571 2.160939 2.798060 2.581648 16 H 4.300132 3.500743 2.181613 2.720927 3.023618 17 Cl 4.152763 2.747755 1.861809 2.740892 3.729780 6 7 8 9 10 6 H 0.000000 7 H 1.773256 0.000000 8 H 4.051907 5.102259 0.000000 9 H 2.598341 3.813968 1.766151 0.000000 10 H 3.615348 4.131879 1.765344 1.772331 0.000000 11 H 3.846892 4.308474 2.460653 3.090775 2.591642 12 H 2.817116 3.891395 2.488450 2.474339 3.078490 13 C 3.478784 2.758145 4.237394 3.907337 3.132014 14 H 4.329899 3.738523 4.476987 4.539560 3.621410 15 H 3.792623 3.177184 3.948150 3.663915 2.516286 16 H 3.746797 2.512847 5.252217 4.696618 4.044534 17 Cl 2.973789 2.874651 4.886620 4.405175 4.638447 11 12 13 14 15 11 H 0.000000 12 H 1.754190 0.000000 13 C 2.609458 3.430451 0.000000 14 H 2.413410 3.616203 1.093771 0.000000 15 H 2.864269 3.825666 1.097701 1.776087 0.000000 16 H 3.654441 4.278932 1.094096 1.775696 1.774838 17 Cl 3.064191 2.695065 2.726559 2.884656 3.719689 16 17 16 H 0.000000 17 Cl 2.935938 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8382715 1.8559447 1.7490122 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9321530247 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.30D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000036 0.000157 -0.000130 Rot= 1.000000 -0.000061 0.000028 -0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368591647 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219391 -0.003507162 0.001584459 2 6 0.001754043 0.006518524 -0.001915606 3 6 -0.000586267 -0.006935229 -0.000513900 4 6 0.000051956 0.003896263 0.000841048 5 1 0.000000237 0.000004684 0.000002177 6 1 0.000006512 0.000002228 -0.000003682 7 1 0.000000562 0.000007977 0.000002902 8 1 -0.000002980 0.000003906 -0.000002534 9 1 0.000003459 0.000005226 0.000003283 10 1 -0.000004893 0.000011418 0.000009440 11 1 -0.000001541 -0.000005480 -0.000010797 12 1 0.000003582 -0.000005057 -0.000000793 13 6 0.000014047 0.000006428 0.000001488 14 1 -0.000004645 -0.000006878 0.000000297 15 1 -0.000003061 -0.000005126 0.000000268 16 1 -0.000007149 0.000001795 0.000000139 17 17 -0.000004472 0.000006484 0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.006935229 RMS 0.001597377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003500527 RMS 0.000671911 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 9 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.26D-07 DEPred=-5.11D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.94D-03 DXMaxT set to 7.62D-01 ITU= 0 1 0 Eigenvalues --- 0.00377 0.00394 0.00475 0.01559 0.03740 Eigenvalues --- 0.04455 0.05332 0.05459 0.05495 0.05626 Eigenvalues --- 0.05702 0.05782 0.06836 0.07879 0.07900 Eigenvalues --- 0.11252 0.13985 0.14787 0.15142 0.15259 Eigenvalues --- 0.16037 0.16077 0.16345 0.16454 0.16703 Eigenvalues --- 0.17624 0.18004 0.18299 0.25498 0.27540 Eigenvalues --- 0.30160 0.30668 0.31892 0.33600 0.34018 Eigenvalues --- 0.34095 0.34133 0.34249 0.34410 0.34502 Eigenvalues --- 0.34587 0.34652 0.34979 0.351671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.75098435D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03747 -0.03747 Iteration 1 RMS(Cart)= 0.00021470 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90228 -0.00000 0.00001 0.00000 0.00001 2.90229 R2 2.07017 0.00000 -0.00001 0.00002 0.00001 2.07018 R3 2.06756 0.00000 0.00000 0.00000 0.00000 2.06756 R4 2.07283 -0.00001 -0.00000 -0.00003 -0.00004 2.07280 R5 2.92321 -0.00000 -0.00000 -0.00003 -0.00003 2.92319 R6 2.07138 -0.00000 -0.00000 -0.00001 -0.00001 2.07137 R7 2.07047 -0.00001 0.00000 -0.00002 -0.00002 2.07046 R8 2.88965 0.00002 -0.00000 0.00005 0.00005 2.88970 R9 2.89457 0.00000 -0.00001 0.00002 0.00002 2.89459 R10 3.51831 0.00001 -0.00001 0.00007 0.00006 3.51837 R11 2.07028 -0.00000 -0.00000 -0.00001 -0.00001 2.07028 R12 2.06886 0.00000 -0.00000 0.00001 0.00001 2.06887 R13 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R14 2.06693 0.00000 0.00000 0.00001 0.00001 2.06694 R15 2.07435 0.00000 -0.00000 0.00001 0.00001 2.07437 R16 2.06754 -0.00001 -0.00000 -0.00002 -0.00002 2.06752 A1 1.91261 -0.00000 -0.00002 -0.00000 -0.00002 1.91259 A2 1.95081 -0.00001 0.00001 -0.00004 -0.00003 1.95078 A3 1.96328 -0.00001 0.00001 -0.00008 -0.00007 1.96320 A4 1.87679 0.00000 -0.00001 0.00002 0.00001 1.87681 A5 1.87208 0.00001 -0.00000 0.00004 0.00004 1.87212 A6 1.88460 0.00001 0.00001 0.00007 0.00008 1.88468 A7 2.00905 0.00003 0.00002 0.00002 0.00004 2.00909 A8 1.92654 -0.00143 0.00000 -0.00009 -0.00009 1.92645 A9 1.88247 0.00143 -0.00000 -0.00001 -0.00002 1.88245 A10 1.89385 0.00006 -0.00001 0.00006 0.00006 1.89390 A11 1.88981 -0.00004 -0.00002 -0.00001 -0.00003 1.88977 A12 1.85576 -0.00001 0.00000 0.00004 0.00004 1.85580 A13 1.98572 -0.00044 0.00001 0.00002 0.00004 1.98576 A14 1.94180 -0.00005 0.00002 0.00003 0.00005 1.94186 A15 1.86875 -0.00001 -0.00001 -0.00006 -0.00007 1.86868 A16 1.92642 0.00152 -0.00003 -0.00001 -0.00004 1.92637 A17 1.87544 -0.00113 0.00001 -0.00001 0.00000 1.87544 A18 1.85908 0.00003 -0.00000 0.00002 0.00001 1.85909 A19 1.91662 0.00000 0.00000 0.00001 0.00001 1.91663 A20 1.94853 0.00001 -0.00000 0.00006 0.00005 1.94858 A21 1.92742 -0.00000 -0.00001 -0.00001 -0.00002 1.92740 A22 1.89253 -0.00000 0.00001 -0.00002 -0.00002 1.89251 A23 1.88804 0.00000 0.00000 0.00003 0.00004 1.88808 A24 1.88926 -0.00001 -0.00000 -0.00006 -0.00006 1.88920 A25 1.93924 0.00001 0.00000 0.00003 0.00004 1.93927 A26 1.90986 0.00000 -0.00000 0.00001 0.00001 1.90987 A27 1.94211 -0.00000 -0.00001 0.00001 0.00000 1.94211 A28 1.88985 -0.00001 0.00000 -0.00006 -0.00006 1.88979 A29 1.89381 -0.00000 0.00000 -0.00000 0.00000 1.89381 A30 1.88750 -0.00000 0.00000 0.00001 0.00001 1.88751 D1 3.07002 -0.00069 -0.00003 0.00047 0.00045 3.07047 D2 0.91909 0.00036 -0.00004 0.00045 0.00041 0.91950 D3 -1.10150 0.00033 -0.00004 0.00046 0.00042 -1.10108 D4 -1.13438 -0.00069 -0.00004 0.00047 0.00043 -1.13395 D5 2.99787 0.00036 -0.00005 0.00045 0.00040 2.99827 D6 0.97728 0.00033 -0.00005 0.00046 0.00040 0.97768 D7 0.98924 -0.00069 -0.00002 0.00047 0.00046 0.98970 D8 -1.16169 0.00036 -0.00003 0.00045 0.00042 -1.16127 D9 3.10090 0.00033 -0.00003 0.00046 0.00043 3.10133 D10 0.69813 0.00350 -0.00000 0.00000 0.00000 0.69813 D11 -1.49089 0.00184 0.00002 -0.00003 -0.00001 -1.49090 D12 2.76747 0.00183 0.00002 -0.00003 -0.00002 2.76745 D13 2.86635 0.00168 0.00002 -0.00006 -0.00004 2.86631 D14 0.67732 0.00002 0.00003 -0.00009 -0.00005 0.67727 D15 -1.34750 0.00001 0.00003 -0.00009 -0.00006 -1.34755 D16 -1.40952 0.00168 0.00001 0.00002 0.00002 -1.40950 D17 2.68464 0.00001 0.00002 -0.00001 0.00001 2.68465 D18 0.65982 0.00001 0.00002 -0.00002 0.00000 0.65982 D19 -1.16074 -0.00062 -0.00009 -0.00014 -0.00023 -1.16097 D20 0.93893 -0.00062 -0.00009 -0.00012 -0.00021 0.93872 D21 3.04177 -0.00062 -0.00010 -0.00017 -0.00027 3.04150 D22 1.03644 0.00021 -0.00008 -0.00008 -0.00017 1.03628 D23 3.13611 0.00021 -0.00008 -0.00007 -0.00015 3.13596 D24 -1.04423 0.00021 -0.00009 -0.00012 -0.00021 -1.04444 D25 3.05695 0.00041 -0.00010 -0.00007 -0.00017 3.05677 D26 -1.12657 0.00041 -0.00009 -0.00006 -0.00015 -1.12672 D27 0.97627 0.00041 -0.00010 -0.00011 -0.00021 0.97606 D28 -1.01936 0.00020 0.00004 0.00023 0.00028 -1.01908 D29 1.06662 0.00019 0.00004 0.00019 0.00023 1.06685 D30 -3.13171 0.00019 0.00004 0.00021 0.00025 -3.13146 D31 3.04212 -0.00037 0.00004 0.00019 0.00022 3.04235 D32 -1.15508 -0.00037 0.00004 0.00014 0.00018 -1.15490 D33 0.92977 -0.00037 0.00004 0.00016 0.00020 0.92997 D34 1.01140 0.00018 0.00004 0.00019 0.00023 1.01163 D35 3.09738 0.00017 0.00005 0.00014 0.00019 3.09757 D36 -1.10095 0.00018 0.00004 0.00016 0.00021 -1.10075 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.863152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5469 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5291 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5317 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8618 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0955 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.5844 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7734 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.4874 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5324 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2622 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9799 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1099 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.3827 -DE/DX = -0.0014 ! ! A9 A(1,2,12) 107.8575 -DE/DX = 0.0014 ! ! A10 A(3,2,11) 108.5094 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 108.278 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.3272 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7735 -DE/DX = -0.0004 ! ! A14 A(2,3,13) 111.2572 -DE/DX = -0.0001 ! ! A15 A(2,3,17) 107.0714 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.3755 -DE/DX = 0.0015 ! ! A17 A(4,3,17) 107.4547 -DE/DX = -0.0011 ! ! A18 A(13,3,17) 106.5172 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8143 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6423 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.433 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4337 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.1766 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2466 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1102 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.4269 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.2749 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2804 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5072 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1456 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 175.8994 -DE/DX = -0.0007 ! ! D2 D(8,1,2,11) 52.6601 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -63.1114 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -64.9954 -DE/DX = -0.0007 ! ! D5 D(9,1,2,11) 171.7653 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 55.9938 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 56.6795 -DE/DX = -0.0007 ! ! D8 D(10,1,2,11) -66.5598 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) 177.6687 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 40.0001 -DE/DX = 0.0035 ! ! D11 D(1,2,3,13) -85.4219 -DE/DX = 0.0018 ! ! D12 D(1,2,3,17) 158.5644 -DE/DX = 0.0018 ! ! D13 D(11,2,3,4) 164.2299 -DE/DX = 0.0017 ! ! D14 D(11,2,3,13) 38.8078 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -77.2058 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -80.7597 -DE/DX = 0.0017 ! ! D17 D(12,2,3,13) 153.8183 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 37.8046 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -66.5054 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) 53.7967 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 174.2805 -DE/DX = -0.0006 ! ! D22 D(13,3,4,5) 59.3838 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.686 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.8302 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 175.1501 -DE/DX = 0.0004 ! ! D26 D(17,3,4,6) -64.5478 -DE/DX = 0.0004 ! ! D27 D(17,3,4,7) 55.936 -DE/DX = 0.0004 ! ! D28 D(2,3,13,14) -58.4048 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 61.1129 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) -179.4338 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 174.3008 -DE/DX = -0.0004 ! ! D32 D(4,3,13,15) -66.1814 -DE/DX = -0.0004 ! ! D33 D(4,3,13,16) 53.2718 -DE/DX = -0.0004 ! ! D34 D(17,3,13,14) 57.949 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 177.4667 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -63.08 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01193057 RMS(Int)= 0.00788243 Iteration 2 RMS(Cart)= 0.00008012 RMS(Int)= 0.00788227 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00788227 Iteration 1 RMS(Cart)= 0.00799419 RMS(Int)= 0.00527399 Iteration 2 RMS(Cart)= 0.00535610 RMS(Int)= 0.00582775 Iteration 3 RMS(Cart)= 0.00358732 RMS(Int)= 0.00670496 Iteration 4 RMS(Cart)= 0.00240216 RMS(Int)= 0.00744291 Iteration 5 RMS(Cart)= 0.00160833 RMS(Int)= 0.00798537 Iteration 6 RMS(Cart)= 0.00107675 RMS(Int)= 0.00836580 Iteration 7 RMS(Cart)= 0.00072082 RMS(Int)= 0.00862715 Iteration 8 RMS(Cart)= 0.00048253 RMS(Int)= 0.00880480 Iteration 9 RMS(Cart)= 0.00032301 RMS(Int)= 0.00892486 Iteration 10 RMS(Cart)= 0.00021622 RMS(Int)= 0.00900571 Iteration 11 RMS(Cart)= 0.00014474 RMS(Int)= 0.00906004 Iteration 12 RMS(Cart)= 0.00009688 RMS(Int)= 0.00909651 Iteration 13 RMS(Cart)= 0.00006485 RMS(Int)= 0.00912096 Iteration 14 RMS(Cart)= 0.00004341 RMS(Int)= 0.00913734 Iteration 15 RMS(Cart)= 0.00002906 RMS(Int)= 0.00914832 Iteration 16 RMS(Cart)= 0.00001945 RMS(Int)= 0.00915567 Iteration 17 RMS(Cart)= 0.00001302 RMS(Int)= 0.00916059 Iteration 18 RMS(Cart)= 0.00000872 RMS(Int)= 0.00916388 Iteration 19 RMS(Cart)= 0.00000583 RMS(Int)= 0.00916609 Iteration 20 RMS(Cart)= 0.00000391 RMS(Int)= 0.00916757 Iteration 21 RMS(Cart)= 0.00000261 RMS(Int)= 0.00916856 Iteration 22 RMS(Cart)= 0.00000175 RMS(Int)= 0.00916922 Iteration 23 RMS(Cart)= 0.00000117 RMS(Int)= 0.00916966 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00916996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083056 -0.385843 0.149225 2 6 0 0.043437 0.268556 1.532991 3 6 0 1.412374 0.076461 2.227275 4 6 0 2.598648 0.311104 1.291216 5 1 0 2.629274 -0.473059 0.526708 6 1 0 2.531084 1.281674 0.789101 7 1 0 3.538117 0.279502 1.850218 8 1 0 -1.108880 -0.272472 -0.218129 9 1 0 0.582750 0.081007 -0.582898 10 1 0 0.137923 -1.460077 0.171384 11 1 0 -0.738274 -0.142835 2.181986 12 1 0 -0.153968 1.343568 1.456560 13 6 0 1.485518 -1.276879 2.941039 14 1 0 0.688154 -1.374385 3.683378 15 1 0 1.371941 -2.084037 2.205807 16 1 0 2.447524 -1.408224 3.445377 17 17 0 1.542581 1.381598 3.548692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535919 0.000000 3 C 2.601601 1.546906 0.000000 4 C 2.996901 2.566976 1.529219 0.000000 5 H 2.739860 2.872133 2.162117 1.095592 0.000000 6 H 3.166035 2.787143 2.184581 1.094848 1.776957 7 H 4.055730 3.509065 2.168451 1.093655 1.773138 8 H 1.095498 2.164940 3.529657 4.045299 3.816911 9 H 1.094189 2.191579 2.930080 2.762081 2.393005 10 H 1.096951 2.202515 2.865635 3.232070 2.703200 11 H 2.149530 1.096134 2.162274 3.483472 3.766879 12 H 2.169105 1.095656 2.157079 2.944523 3.451260 13 C 3.323943 2.539796 1.531776 2.546107 2.789856 14 H 3.749962 2.781920 2.179377 3.494753 3.813778 15 H 3.038158 2.784294 2.160983 2.842180 2.644903 16 H 4.279452 3.499777 2.181650 2.760314 3.070211 17 Cl 4.162081 2.747607 1.861848 2.712459 3.708509 6 7 8 9 10 6 H 0.000000 7 H 1.773255 0.000000 8 H 4.084019 5.116376 0.000000 9 H 2.668329 3.833228 1.766243 0.000000 10 H 3.691340 4.172042 1.765402 1.772499 0.000000 11 H 3.828584 4.309983 2.432017 3.072424 2.558392 12 H 2.767460 3.862472 2.515556 2.509223 3.097952 13 C 3.502890 2.797386 4.209522 3.882908 3.085541 14 H 4.339110 3.770690 4.434557 4.508923 3.555868 15 H 3.831276 3.225690 3.913017 3.617611 2.459879 16 H 3.781314 2.565608 5.230603 4.682113 4.006990 17 Cl 2.932996 2.842814 4.894398 4.436535 4.631889 11 12 13 14 15 11 H 0.000000 12 H 1.754152 0.000000 13 C 2.609113 3.429043 0.000000 14 H 2.409480 3.613192 1.093784 0.000000 15 H 2.867376 3.825996 1.097712 1.776059 0.000000 16 H 3.653310 4.277325 1.094103 1.775717 1.774862 17 Cl 3.064977 2.693834 2.727636 2.888534 3.720630 16 17 16 H 0.000000 17 Cl 2.934741 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8611639 1.8444620 1.7571169 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0263474443 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.40D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.002066 0.007734 0.005872 Rot= 0.999997 -0.001351 -0.001654 0.001265 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368989201 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336753 0.000118735 0.000003877 2 6 -0.000494527 0.001572473 0.000842159 3 6 -0.002258891 -0.001848632 -0.000931909 4 6 0.000669768 -0.001335190 0.000825091 5 1 0.000376027 -0.000169122 -0.000400387 6 1 -0.000636965 -0.000254496 0.000447045 7 1 0.000135731 -0.000121894 -0.000170359 8 1 0.000056395 0.000049916 -0.000017360 9 1 -0.000018133 -0.000260306 -0.000587769 10 1 0.000078419 0.000366771 0.000508430 11 1 0.000380210 0.001452598 0.002222750 12 1 -0.000064160 -0.000633136 -0.002678949 13 6 0.002756967 0.000375083 -0.002036797 14 1 0.000047378 0.000510151 -0.000280661 15 1 0.000133157 -0.000080342 0.000086925 16 1 0.000078634 -0.000118232 -0.000014139 17 17 -0.001576763 0.000375623 0.002182053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756967 RMS 0.001011554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003387670 RMS 0.000902942 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 10 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00377 0.00394 0.00475 0.01565 0.03703 Eigenvalues --- 0.04482 0.05333 0.05461 0.05494 0.05625 Eigenvalues --- 0.05701 0.05783 0.06933 0.07805 0.07892 Eigenvalues --- 0.11280 0.13957 0.14751 0.15120 0.15255 Eigenvalues --- 0.16036 0.16077 0.16342 0.16454 0.16710 Eigenvalues --- 0.17638 0.18032 0.18331 0.25508 0.27539 Eigenvalues --- 0.30153 0.30667 0.31883 0.33602 0.34018 Eigenvalues --- 0.34094 0.34132 0.34249 0.34410 0.34502 Eigenvalues --- 0.34587 0.34651 0.34975 0.351661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.75621622D-04 EMin= 3.77220032D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02676907 RMS(Int)= 0.00042783 Iteration 2 RMS(Cart)= 0.00046161 RMS(Int)= 0.00009331 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009331 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90247 -0.00007 0.00000 0.00020 0.00020 2.90267 R2 2.07019 -0.00004 0.00000 0.00009 0.00009 2.07028 R3 2.06772 0.00027 0.00000 0.00011 0.00011 2.06783 R4 2.07294 -0.00033 0.00000 -0.00084 -0.00084 2.07210 R5 2.92323 -0.00004 0.00000 -0.00518 -0.00518 2.91805 R6 2.07139 0.00050 0.00000 0.00005 0.00005 2.07144 R7 2.07049 -0.00042 0.00000 0.00012 0.00012 2.07061 R8 2.88980 -0.00029 0.00000 0.00005 0.00005 2.88985 R9 2.89464 -0.00151 0.00000 -0.00071 -0.00071 2.89393 R10 3.51838 0.00170 0.00000 0.00277 0.00277 3.52115 R11 2.07037 0.00041 0.00000 0.00018 0.00018 2.07055 R12 2.06896 -0.00039 0.00000 0.00009 0.00009 2.06905 R13 2.06671 0.00003 0.00000 -0.00001 -0.00001 2.06670 R14 2.06695 -0.00027 0.00000 0.00007 0.00007 2.06702 R15 2.07437 -0.00001 0.00000 -0.00033 -0.00033 2.07404 R16 2.06756 0.00008 0.00000 -0.00034 -0.00034 2.06721 A1 1.91255 0.00001 0.00000 0.00080 0.00080 1.91335 A2 1.95079 0.00101 0.00000 -0.00023 -0.00023 1.95057 A3 1.96324 -0.00097 0.00000 -0.00140 -0.00140 1.96185 A4 1.87682 -0.00034 0.00000 -0.00033 -0.00033 1.87648 A5 1.87209 0.00033 0.00000 0.00054 0.00054 1.87263 A6 1.88469 -0.00005 0.00000 0.00068 0.00068 1.88537 A7 2.00902 -0.00080 0.00000 -0.00255 -0.00278 2.00624 A8 1.89103 0.00157 0.00000 0.03262 0.03270 1.92373 A9 1.91809 -0.00114 0.00000 -0.03026 -0.03025 1.88784 A10 1.89522 -0.00114 0.00000 -0.00200 -0.00219 1.89303 A11 1.88872 0.00165 0.00000 0.00100 0.00069 1.88941 A12 1.85569 -0.00010 0.00000 0.00172 0.00199 1.85768 A13 1.97437 0.00071 0.00000 0.00784 0.00772 1.98209 A14 1.94025 0.00260 0.00000 0.00802 0.00797 1.94823 A15 1.86856 -0.00173 0.00000 -0.00660 -0.00677 1.86179 A16 1.96465 -0.00339 0.00000 -0.03264 -0.03255 1.93210 A17 1.84692 0.00176 0.00000 0.02666 0.02663 1.87355 A18 1.86009 0.00002 0.00000 -0.00154 -0.00131 1.85878 A19 1.91665 0.00070 0.00000 0.00032 0.00032 1.91697 A20 1.94860 -0.00120 0.00000 -0.00147 -0.00147 1.94713 A21 1.92737 0.00039 0.00000 0.00150 0.00150 1.92887 A22 1.89252 0.00016 0.00000 -0.00029 -0.00029 1.89223 A23 1.88807 -0.00039 0.00000 -0.00025 -0.00025 1.88782 A24 1.88919 0.00036 0.00000 0.00018 0.00018 1.88937 A25 1.93928 -0.00081 0.00000 0.00001 0.00001 1.93929 A26 1.90987 0.00030 0.00000 0.00241 0.00241 1.91228 A27 1.94211 0.00021 0.00000 -0.00131 -0.00130 1.94081 A28 1.88978 0.00024 0.00000 -0.00007 -0.00007 1.88971 A29 1.89381 0.00026 0.00000 -0.00034 -0.00034 1.89348 A30 1.88751 -0.00018 0.00000 -0.00073 -0.00073 1.88678 D1 3.05324 -0.00065 0.00000 0.01583 0.01580 3.06904 D2 0.92821 0.00019 0.00000 -0.00452 -0.00467 0.92354 D3 -1.09257 0.00005 0.00000 -0.00848 -0.00831 -1.10088 D4 -1.15119 -0.00043 0.00000 0.01579 0.01577 -1.13542 D5 3.00696 0.00041 0.00000 -0.00456 -0.00470 3.00226 D6 0.98619 0.00027 0.00000 -0.00851 -0.00834 0.97784 D7 0.97251 -0.00045 0.00000 0.01549 0.01547 0.98798 D8 -1.15252 0.00039 0.00000 -0.00485 -0.00500 -1.15752 D9 3.10989 0.00025 0.00000 -0.00881 -0.00864 3.10125 D10 0.78539 -0.00049 0.00000 0.00000 0.00001 0.78540 D11 -1.44503 0.00136 0.00000 0.03129 0.03133 -1.41370 D12 2.81305 0.00097 0.00000 0.03270 0.03264 2.84570 D13 2.90816 0.00013 0.00000 0.03911 0.03909 2.94725 D14 0.67774 0.00198 0.00000 0.07040 0.07041 0.74815 D15 -1.34737 0.00159 0.00000 0.07181 0.07172 -1.27564 D16 -1.36766 0.00029 0.00000 0.04062 0.04065 -1.32701 D17 2.68510 0.00214 0.00000 0.07191 0.07198 2.75708 D18 0.66000 0.00174 0.00000 0.07332 0.07329 0.73329 D19 -1.17610 -0.00054 0.00000 0.00292 0.00298 -1.17312 D20 0.92362 -0.00065 0.00000 0.00182 0.00188 0.92550 D21 3.02639 -0.00074 0.00000 0.00209 0.00215 3.02854 D22 1.04153 0.00076 0.00000 -0.00714 -0.00703 1.03450 D23 3.14125 0.00065 0.00000 -0.00824 -0.00813 3.13312 D24 -1.03917 0.00056 0.00000 -0.00797 -0.00786 -1.04703 D25 3.06664 0.00008 0.00000 -0.00988 -0.01006 3.05659 D26 -1.11682 -0.00003 0.00000 -0.01098 -0.01116 -1.12798 D27 0.98594 -0.00012 0.00000 -0.01071 -0.01089 0.97505 D28 -1.01429 0.00032 0.00000 0.00585 0.00589 -1.00839 D29 1.07163 0.00031 0.00000 0.00733 0.00737 1.07900 D30 -3.12668 0.00041 0.00000 0.00717 0.00721 -3.11947 D31 3.03322 -0.00003 0.00000 0.01523 0.01527 3.04849 D32 -1.16404 -0.00004 0.00000 0.01671 0.01674 -1.14730 D33 0.92083 0.00006 0.00000 0.01655 0.01658 0.93741 D34 1.01602 -0.00037 0.00000 0.00129 0.00122 1.01724 D35 3.10194 -0.00038 0.00000 0.00277 0.00269 3.10463 D36 -1.09637 -0.00029 0.00000 0.00261 0.00253 -1.09384 Item Value Threshold Converged? Maximum Force 0.003171 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.099539 0.001800 NO RMS Displacement 0.026768 0.001200 NO Predicted change in Energy=-4.519696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089084 -0.391934 0.158352 2 6 0 0.036594 0.276396 1.535638 3 6 0 1.402913 0.086424 2.229566 4 6 0 2.596778 0.305953 1.299471 5 1 0 2.626916 -0.483736 0.540513 6 1 0 2.537418 1.273274 0.789999 7 1 0 3.533217 0.272723 1.863429 8 1 0 -1.109618 -0.266489 -0.219793 9 1 0 0.590524 0.055608 -0.573232 10 1 0 0.114466 -1.468720 0.196175 11 1 0 -0.748000 -0.090161 2.207660 12 1 0 -0.138750 1.350819 1.411240 13 6 0 1.499575 -1.275995 2.922138 14 1 0 0.700594 -1.401174 3.658618 15 1 0 1.407674 -2.075185 2.175523 16 1 0 2.461190 -1.394232 3.430056 17 17 0 1.502742 1.372084 3.574577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536026 0.000000 3 C 2.597077 1.544167 0.000000 4 C 3.000509 2.571224 1.529244 0.000000 5 H 2.744291 2.877123 2.162445 1.095689 0.000000 6 H 3.173391 2.793540 2.183591 1.094895 1.776890 7 H 4.058340 3.511955 2.169553 1.093649 1.773053 8 H 1.095545 2.165655 3.526573 4.046384 3.819286 9 H 1.094247 2.191556 2.918322 2.755857 2.382900 10 H 1.096509 2.201285 2.865877 3.244780 2.720508 11 H 2.173684 1.096160 2.158261 3.488447 3.784751 12 H 2.146947 1.095722 2.155244 2.930418 3.431132 13 C 3.308159 2.544133 1.531400 2.517829 2.751492 14 H 3.727468 2.786069 2.179080 3.474964 3.778225 15 H 3.023674 2.796292 2.162290 2.802009 2.586990 16 H 4.267616 3.501212 2.180246 2.729177 3.034127 17 Cl 4.161281 2.739962 1.863314 2.740376 3.730064 6 7 8 9 10 6 H 0.000000 7 H 1.773406 0.000000 8 H 4.085514 5.117272 0.000000 9 H 2.670488 3.826734 1.766111 0.000000 10 H 3.707001 4.183326 1.765438 1.772624 0.000000 11 H 3.829190 4.310336 2.460566 3.089702 2.586571 12 H 2.748423 3.853583 2.493700 2.479423 3.080633 13 C 3.481654 2.766784 4.206985 3.849306 3.063747 14 H 4.330771 3.748118 4.427916 4.476928 3.512353 15 H 3.795811 3.182453 3.917356 3.572628 2.440903 16 H 3.753839 2.526323 5.229137 4.650564 3.996329 17 Cl 2.972237 2.873926 4.889436 4.446299 4.627211 11 12 13 14 15 11 H 0.000000 12 H 1.755533 0.000000 13 C 2.639749 3.444862 0.000000 14 H 2.433610 3.650846 1.093820 0.000000 15 H 2.930578 3.835761 1.097535 1.775901 0.000000 16 H 3.673385 4.286096 1.093921 1.775383 1.774104 17 Cl 3.012053 2.715691 2.727272 2.888160 3.721566 16 17 16 H 0.000000 17 Cl 2.931214 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8554381 1.8529498 1.7498594 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0014747208 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.39D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.003267 0.004282 0.002379 Rot= 0.999987 -0.003030 0.001975 -0.003614 Ang= -0.59 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.369434376 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001123454 -0.002550863 0.001486654 2 6 0.001446116 0.004902835 -0.001869664 3 6 -0.000371202 -0.005490936 -0.000349368 4 6 -0.000013888 0.003223277 0.000874948 5 1 0.000014036 -0.000027003 0.000030427 6 1 -0.000073721 -0.000035296 0.000044373 7 1 0.000005164 -0.000056112 -0.000001997 8 1 0.000059459 -0.000012215 0.000014453 9 1 -0.000029353 -0.000055003 -0.000076583 10 1 0.000018325 -0.000076007 -0.000075553 11 1 -0.000014626 0.000102684 0.000076630 12 1 -0.000033775 0.000038232 -0.000033335 13 6 -0.000076991 0.000016121 -0.000125238 14 1 0.000002844 0.000045815 0.000006020 15 1 0.000051145 0.000058656 0.000004534 16 1 0.000065078 0.000019880 0.000035401 17 17 0.000074841 -0.000104063 -0.000041701 ------------------------------------------------------------------- Cartesian Forces: Max 0.005490936 RMS 0.001262452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002816939 RMS 0.000543898 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 10 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.45D-04 DEPred=-4.52D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.2810D+00 5.3982D-01 Trust test= 9.85D-01 RLast= 1.80D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00394 0.00476 0.01592 0.03737 Eigenvalues --- 0.04469 0.05341 0.05460 0.05501 0.05624 Eigenvalues --- 0.05691 0.05777 0.06878 0.07866 0.07884 Eigenvalues --- 0.11236 0.14030 0.14764 0.15138 0.15258 Eigenvalues --- 0.16057 0.16078 0.16338 0.16450 0.16688 Eigenvalues --- 0.17637 0.17996 0.18306 0.25428 0.27540 Eigenvalues --- 0.30143 0.30649 0.31879 0.33604 0.34011 Eigenvalues --- 0.34095 0.34136 0.34250 0.34409 0.34508 Eigenvalues --- 0.34585 0.34654 0.34975 0.351481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.76457996D-06 EMin= 3.77459835D-03 Quartic linear search produced a step of 0.01409. Iteration 1 RMS(Cart)= 0.00116730 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90267 0.00005 0.00000 0.00002 0.00002 2.90269 R2 2.07028 -0.00006 0.00000 -0.00016 -0.00015 2.07013 R3 2.06783 0.00001 0.00000 0.00003 0.00003 2.06786 R4 2.07210 0.00007 -0.00001 0.00023 0.00022 2.07232 R5 2.91805 0.00022 -0.00007 0.00085 0.00078 2.91883 R6 2.07144 0.00002 0.00000 0.00006 0.00006 2.07150 R7 2.07061 0.00005 0.00000 0.00021 0.00021 2.07083 R8 2.88985 -0.00018 0.00000 -0.00051 -0.00051 2.88934 R9 2.89393 -0.00016 -0.00001 -0.00038 -0.00039 2.89354 R10 3.52115 -0.00010 0.00004 -0.00110 -0.00106 3.52009 R11 2.07055 -0.00000 0.00000 -0.00004 -0.00004 2.07052 R12 2.06905 -0.00005 0.00000 -0.00011 -0.00011 2.06895 R13 2.06670 0.00000 -0.00000 0.00002 0.00002 2.06672 R14 2.06702 -0.00000 0.00000 0.00002 0.00002 2.06704 R15 2.07404 -0.00005 -0.00000 -0.00015 -0.00016 2.07388 R16 2.06721 0.00007 -0.00000 0.00022 0.00022 2.06743 A1 1.91335 -0.00003 0.00001 -0.00027 -0.00026 1.91309 A2 1.95057 0.00012 -0.00000 0.00075 0.00075 1.95132 A3 1.96185 0.00008 -0.00002 0.00065 0.00063 1.96247 A4 1.87648 -0.00005 -0.00000 -0.00042 -0.00042 1.87606 A5 1.87263 -0.00004 0.00001 -0.00030 -0.00030 1.87234 A6 1.88537 -0.00010 0.00001 -0.00049 -0.00048 1.88488 A7 2.00624 0.00011 -0.00004 0.00062 0.00058 2.00682 A8 1.92373 -0.00111 0.00046 0.00076 0.00122 1.92494 A9 1.88784 0.00110 -0.00043 -0.00026 -0.00068 1.88715 A10 1.89303 -0.00002 -0.00003 -0.00006 -0.00009 1.89293 A11 1.88941 -0.00003 0.00001 -0.00047 -0.00047 1.88894 A12 1.85768 -0.00003 0.00003 -0.00071 -0.00068 1.85699 A13 1.98209 -0.00036 0.00011 -0.00042 -0.00031 1.98177 A14 1.94823 -0.00003 0.00011 -0.00008 0.00003 1.94826 A15 1.86179 0.00006 -0.00010 0.00094 0.00084 1.86263 A16 1.93210 0.00122 -0.00046 0.00002 -0.00044 1.93166 A17 1.87355 -0.00096 0.00038 -0.00037 0.00000 1.87355 A18 1.85878 -0.00000 -0.00002 -0.00004 -0.00005 1.85873 A19 1.91697 -0.00001 0.00000 -0.00026 -0.00026 1.91671 A20 1.94713 -0.00010 -0.00002 -0.00039 -0.00041 1.94671 A21 1.92887 0.00001 0.00002 0.00010 0.00012 1.92899 A22 1.89223 0.00005 -0.00000 0.00030 0.00030 1.89253 A23 1.88782 -0.00002 -0.00000 -0.00028 -0.00028 1.88754 A24 1.88937 0.00006 0.00000 0.00055 0.00055 1.88992 A25 1.93929 -0.00004 0.00000 -0.00003 -0.00003 1.93926 A26 1.91228 -0.00003 0.00003 -0.00000 0.00003 1.91231 A27 1.94081 -0.00003 -0.00002 -0.00034 -0.00036 1.94045 A28 1.88971 0.00006 -0.00000 0.00051 0.00051 1.89022 A29 1.89348 0.00002 -0.00000 -0.00009 -0.00009 1.89338 A30 1.88678 0.00002 -0.00001 -0.00003 -0.00004 1.88675 D1 3.06904 -0.00056 0.00022 -0.00071 -0.00049 3.06856 D2 0.92354 0.00027 -0.00007 -0.00168 -0.00175 0.92179 D3 -1.10088 0.00028 -0.00012 -0.00110 -0.00121 -1.10209 D4 -1.13542 -0.00057 0.00022 -0.00093 -0.00071 -1.13613 D5 3.00226 0.00026 -0.00007 -0.00191 -0.00198 3.00029 D6 0.97784 0.00027 -0.00012 -0.00132 -0.00143 0.97641 D7 0.98798 -0.00055 0.00022 -0.00056 -0.00034 0.98764 D8 -1.15752 0.00028 -0.00007 -0.00153 -0.00161 -1.15913 D9 3.10125 0.00029 -0.00012 -0.00094 -0.00106 3.10018 D10 0.78540 0.00282 0.00000 0.00000 -0.00000 0.78540 D11 -1.41370 0.00148 0.00044 0.00038 0.00082 -1.41287 D12 2.84570 0.00147 0.00046 -0.00008 0.00037 2.84607 D13 2.94725 0.00141 0.00055 0.00139 0.00194 2.94919 D14 0.74815 0.00008 0.00099 0.00177 0.00276 0.75091 D15 -1.27564 0.00007 0.00101 0.00130 0.00231 -1.27333 D16 -1.32701 0.00136 0.00057 0.00027 0.00084 -1.32616 D17 2.75708 0.00002 0.00101 0.00065 0.00167 2.75875 D18 0.73329 0.00001 0.00103 0.00018 0.00122 0.73450 D19 -1.17312 -0.00049 0.00004 0.00047 0.00051 -1.17261 D20 0.92550 -0.00049 0.00003 0.00042 0.00044 0.92595 D21 3.02854 -0.00047 0.00003 0.00091 0.00095 3.02948 D22 1.03450 0.00019 -0.00010 0.00003 -0.00006 1.03444 D23 3.13312 0.00018 -0.00011 -0.00001 -0.00013 3.13299 D24 -1.04703 0.00021 -0.00011 0.00048 0.00037 -1.04666 D25 3.05659 0.00028 -0.00014 -0.00021 -0.00035 3.05623 D26 -1.12798 0.00028 -0.00016 -0.00026 -0.00042 -1.12840 D27 0.97505 0.00030 -0.00015 0.00024 0.00008 0.97514 D28 -1.00839 0.00013 0.00008 0.00110 0.00119 -1.00721 D29 1.07900 0.00016 0.00010 0.00172 0.00182 1.08082 D30 -3.11947 0.00014 0.00010 0.00147 0.00157 -3.11790 D31 3.04849 -0.00033 0.00022 0.00171 0.00193 3.05042 D32 -1.14730 -0.00030 0.00024 0.00233 0.00256 -1.14474 D33 0.93741 -0.00031 0.00023 0.00208 0.00231 0.93972 D34 1.01724 0.00018 0.00002 0.00216 0.00218 1.01942 D35 3.10463 0.00021 0.00004 0.00278 0.00282 3.10745 D36 -1.09384 0.00019 0.00004 0.00253 0.00256 -1.09127 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005429 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-9.545371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089507 -0.392113 0.158203 2 6 0 0.036551 0.276357 1.535397 3 6 0 1.403013 0.086575 2.230006 4 6 0 2.596660 0.305883 1.300024 5 1 0 2.626347 -0.483852 0.541123 6 1 0 2.537061 1.273271 0.790827 7 1 0 3.533228 0.271981 1.863750 8 1 0 -1.110200 -0.266770 -0.219308 9 1 0 0.589315 0.055144 -0.574311 10 1 0 0.114036 -1.469042 0.195392 11 1 0 -0.748362 -0.088199 2.208187 12 1 0 -0.137945 1.350921 1.410032 13 6 0 1.499937 -1.275903 2.921974 14 1 0 0.699979 -1.402160 3.657223 15 1 0 1.410547 -2.074777 2.174841 16 1 0 2.460973 -1.392976 3.431502 17 17 0 1.503514 1.371317 3.575066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536035 0.000000 3 C 2.597908 1.544577 0.000000 4 C 3.001075 2.571076 1.528972 0.000000 5 H 2.744250 2.876377 2.162003 1.095670 0.000000 6 H 3.173733 2.792986 2.183013 1.094839 1.777022 7 H 4.058833 3.512063 2.169408 1.093662 1.772867 8 H 1.095463 2.165413 3.527072 4.046865 3.819315 9 H 1.094265 2.192111 2.920152 2.757796 2.384158 10 H 1.096627 2.201826 2.867239 3.245611 2.720631 11 H 2.174600 1.096192 2.158573 3.488443 3.784746 12 H 2.146529 1.095834 2.155338 2.929551 3.429680 13 C 3.308451 2.544329 1.531195 2.517056 2.750381 14 H 3.726476 2.785625 2.178885 3.474363 3.776806 15 H 3.024624 2.797247 2.162069 2.799949 2.584230 16 H 4.268625 3.501387 2.179895 2.729054 3.034492 17 Cl 4.162013 2.740651 1.862753 2.739696 3.729238 6 7 8 9 10 6 H 0.000000 7 H 1.773723 0.000000 8 H 4.085905 5.117696 0.000000 9 H 2.672294 3.828549 1.765788 0.000000 10 H 3.707543 4.183952 1.765273 1.772421 0.000000 11 H 3.828383 4.310496 2.460803 3.090667 2.588784 12 H 2.746835 3.853243 2.493382 2.479024 3.080753 13 C 3.480762 2.765873 4.206997 3.850315 3.064682 14 H 4.330015 3.747879 4.426438 4.476814 3.511706 15 H 3.793937 3.179595 3.918547 3.573349 2.442555 16 H 3.753376 2.525799 5.229726 4.652601 3.998288 17 Cl 2.971501 2.873479 4.890000 4.448079 4.628227 11 12 13 14 15 11 H 0.000000 12 H 1.755200 0.000000 13 C 2.641019 3.445117 0.000000 14 H 2.433904 3.651224 1.093831 0.000000 15 H 2.934023 3.836427 1.097451 1.776170 0.000000 16 H 3.674068 4.285987 1.094036 1.775426 1.774104 17 Cl 3.011559 2.717016 2.726593 2.888701 3.720865 16 17 16 H 0.000000 17 Cl 2.928934 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8572668 1.8526756 1.7495355 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0107970298 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.39D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000046 0.000417 0.000481 Rot= 1.000000 -0.000081 -0.000049 0.000036 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369435328 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001127092 -0.002728057 0.001493914 2 6 0.001622460 0.005163419 -0.001750983 3 6 -0.000522721 -0.005603383 -0.000513218 4 6 0.000035261 0.003201261 0.000799369 5 1 0.000015356 -0.000007173 -0.000014637 6 1 -0.000006100 -0.000012602 0.000007884 7 1 0.000000053 -0.000008626 -0.000007687 8 1 -0.000003791 -0.000005140 0.000001690 9 1 0.000007728 -0.000001405 0.000003441 10 1 0.000005995 -0.000011524 -0.000017334 11 1 0.000000156 -0.000002391 -0.000010161 12 1 -0.000013866 0.000006160 -0.000006423 13 6 -0.000012868 -0.000016947 0.000010309 14 1 0.000002692 0.000008073 -0.000003107 15 1 0.000006505 0.000010815 -0.000003614 16 1 0.000001430 0.000002977 0.000002710 17 17 -0.000011201 0.000004544 0.000007847 ------------------------------------------------------------------- Cartesian Forces: Max 0.005603383 RMS 0.001299543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871467 RMS 0.000551542 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 10 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.51D-07 DEPred=-9.55D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 9.51D-03 DXMaxT set to 7.62D-01 ITU= 0 1 0 Eigenvalues --- 0.00375 0.00381 0.00477 0.01636 0.03734 Eigenvalues --- 0.04437 0.05352 0.05446 0.05501 0.05628 Eigenvalues --- 0.05690 0.05758 0.06882 0.07880 0.08130 Eigenvalues --- 0.11208 0.13980 0.14695 0.15050 0.15283 Eigenvalues --- 0.15834 0.16134 0.16280 0.16477 0.16686 Eigenvalues --- 0.17707 0.17997 0.18308 0.25169 0.27446 Eigenvalues --- 0.30183 0.31243 0.32124 0.33595 0.33935 Eigenvalues --- 0.34103 0.34141 0.34276 0.34401 0.34525 Eigenvalues --- 0.34567 0.34688 0.34917 0.351591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.81465684D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09012 -0.09012 Iteration 1 RMS(Cart)= 0.00021039 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90269 -0.00004 0.00000 -0.00016 -0.00016 2.90253 R2 2.07013 0.00000 -0.00001 0.00002 0.00001 2.07013 R3 2.06786 0.00000 0.00000 0.00001 0.00001 2.06787 R4 2.07232 0.00001 0.00002 0.00001 0.00003 2.07236 R5 2.91883 -0.00001 0.00007 -0.00011 -0.00004 2.91879 R6 2.07150 -0.00001 0.00001 -0.00001 -0.00001 2.07149 R7 2.07083 0.00001 0.00002 0.00001 0.00003 2.07086 R8 2.88934 0.00001 -0.00005 0.00007 0.00002 2.88936 R9 2.89354 -0.00000 -0.00003 0.00002 -0.00001 2.89353 R10 3.52009 0.00001 -0.00010 0.00016 0.00007 3.52016 R11 2.07052 0.00002 -0.00000 0.00005 0.00005 2.07056 R12 2.06895 -0.00001 -0.00001 -0.00003 -0.00004 2.06890 R13 2.06672 -0.00000 0.00000 -0.00001 -0.00001 2.06671 R14 2.06704 -0.00000 0.00000 -0.00002 -0.00001 2.06703 R15 2.07388 -0.00001 -0.00001 -0.00000 -0.00002 2.07386 R16 2.06743 0.00000 0.00002 -0.00001 0.00001 2.06744 A1 1.91309 -0.00000 -0.00002 0.00003 0.00000 1.91309 A2 1.95132 -0.00001 0.00007 -0.00013 -0.00006 1.95126 A3 1.96247 0.00002 0.00006 0.00010 0.00015 1.96262 A4 1.87606 0.00001 -0.00004 0.00007 0.00003 1.87609 A5 1.87234 -0.00001 -0.00003 -0.00001 -0.00003 1.87230 A6 1.88488 -0.00001 -0.00004 -0.00005 -0.00010 1.88478 A7 2.00682 0.00002 0.00005 0.00000 0.00005 2.00687 A8 1.92494 -0.00118 0.00011 -0.00019 -0.00007 1.92487 A9 1.88715 0.00117 -0.00006 0.00001 -0.00005 1.88710 A10 1.89293 0.00005 -0.00001 0.00000 -0.00001 1.89292 A11 1.88894 -0.00002 -0.00004 0.00018 0.00013 1.88908 A12 1.85699 -0.00001 -0.00006 0.00000 -0.00006 1.85694 A13 1.98177 -0.00036 -0.00003 0.00002 -0.00001 1.98177 A14 1.94826 -0.00005 0.00000 0.00001 0.00001 1.94827 A15 1.86263 -0.00001 0.00008 -0.00015 -0.00008 1.86256 A16 1.93166 0.00125 -0.00004 0.00009 0.00005 1.93171 A17 1.87355 -0.00093 0.00000 0.00006 0.00006 1.87361 A18 1.85873 0.00002 -0.00000 -0.00004 -0.00004 1.85868 A19 1.91671 0.00002 -0.00002 0.00014 0.00012 1.91683 A20 1.94671 -0.00001 -0.00004 -0.00005 -0.00009 1.94663 A21 1.92899 0.00001 0.00001 0.00004 0.00005 1.92905 A22 1.89253 -0.00000 0.00003 -0.00006 -0.00003 1.89250 A23 1.88754 -0.00002 -0.00003 -0.00009 -0.00012 1.88742 A24 1.88992 0.00000 0.00005 0.00000 0.00005 1.88998 A25 1.93926 -0.00001 -0.00000 -0.00005 -0.00005 1.93921 A26 1.91231 -0.00001 0.00000 -0.00006 -0.00005 1.91226 A27 1.94045 -0.00000 -0.00003 0.00001 -0.00002 1.94043 A28 1.89022 0.00001 0.00005 0.00005 0.00010 1.89032 A29 1.89338 0.00000 -0.00001 0.00002 0.00001 1.89340 A30 1.88675 0.00000 -0.00000 0.00002 0.00002 1.88676 D1 3.06856 -0.00057 -0.00004 -0.00029 -0.00034 3.06822 D2 0.92179 0.00029 -0.00016 -0.00015 -0.00031 0.92148 D3 -1.10209 0.00028 -0.00011 -0.00006 -0.00017 -1.10225 D4 -1.13613 -0.00057 -0.00006 -0.00027 -0.00034 -1.13647 D5 3.00029 0.00029 -0.00018 -0.00013 -0.00031 2.99998 D6 0.97641 0.00028 -0.00013 -0.00004 -0.00017 0.97625 D7 0.98764 -0.00057 -0.00003 -0.00037 -0.00040 0.98725 D8 -1.15913 0.00029 -0.00014 -0.00022 -0.00037 -1.15949 D9 3.10018 0.00028 -0.00010 -0.00013 -0.00023 3.09996 D10 0.78540 0.00287 -0.00000 0.00000 0.00000 0.78540 D11 -1.41287 0.00151 0.00007 -0.00014 -0.00007 -1.41294 D12 2.84607 0.00151 0.00003 -0.00001 0.00002 2.84609 D13 2.94919 0.00138 0.00017 -0.00024 -0.00006 2.94912 D14 0.75091 0.00001 0.00025 -0.00038 -0.00013 0.75078 D15 -1.27333 0.00001 0.00021 -0.00025 -0.00004 -1.27337 D16 -1.32616 0.00137 0.00008 -0.00014 -0.00007 -1.32623 D17 2.75875 0.00001 0.00015 -0.00029 -0.00014 2.75861 D18 0.73450 0.00001 0.00011 -0.00016 -0.00005 0.73446 D19 -1.17261 -0.00050 0.00005 0.00012 0.00017 -1.17244 D20 0.92595 -0.00050 0.00004 0.00012 0.00016 0.92611 D21 3.02948 -0.00050 0.00009 0.00012 0.00021 3.02969 D22 1.03444 0.00017 -0.00001 0.00023 0.00022 1.03466 D23 3.13299 0.00017 -0.00001 0.00022 0.00021 3.13320 D24 -1.04666 0.00017 0.00003 0.00022 0.00026 -1.04640 D25 3.05623 0.00033 -0.00003 0.00026 0.00023 3.05646 D26 -1.12840 0.00033 -0.00004 0.00025 0.00022 -1.12818 D27 0.97514 0.00033 0.00001 0.00026 0.00026 0.97540 D28 -1.00721 0.00016 0.00011 0.00023 0.00034 -1.00687 D29 1.08082 0.00017 0.00016 0.00023 0.00040 1.08122 D30 -3.11790 0.00017 0.00014 0.00023 0.00037 -3.11753 D31 3.05042 -0.00030 0.00017 0.00013 0.00030 3.05072 D32 -1.14474 -0.00030 0.00023 0.00012 0.00036 -1.14438 D33 0.93972 -0.00030 0.00021 0.00012 0.00033 0.94006 D34 1.01942 0.00014 0.00020 0.00003 0.00023 1.01965 D35 3.10745 0.00014 0.00025 0.00003 0.00028 3.10773 D36 -1.09127 0.00014 0.00023 0.00003 0.00026 -1.09102 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-2.325167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5446 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.529 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5312 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8628 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0957 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0975 -DE/DX = 0.0 ! ! R16 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.612 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8022 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.4414 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4905 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.277 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9957 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9821 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.2912 -DE/DX = -0.0012 ! ! A9 A(1,2,12) 108.1259 -DE/DX = 0.0012 ! ! A10 A(3,2,11) 108.457 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.2284 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.3979 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5473 -DE/DX = -0.0004 ! ! A14 A(2,3,13) 111.6269 -DE/DX = -0.0001 ! ! A15 A(2,3,17) 106.7211 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.6762 -DE/DX = 0.0013 ! ! A17 A(4,3,17) 107.3466 -DE/DX = -0.0009 ! ! A18 A(13,3,17) 106.4973 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8194 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5384 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.5231 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4339 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.148 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2845 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1113 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.5673 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.1797 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3016 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4829 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1026 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 175.8153 -DE/DX = -0.0006 ! ! D2 D(8,1,2,11) 52.8146 -DE/DX = 0.0003 ! ! D3 D(8,1,2,12) -63.1449 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -65.0955 -DE/DX = -0.0006 ! ! D5 D(9,1,2,11) 171.9038 -DE/DX = 0.0003 ! ! D6 D(9,1,2,12) 55.9443 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 56.5877 -DE/DX = -0.0006 ! ! D8 D(10,1,2,11) -66.413 -DE/DX = 0.0003 ! ! D9 D(10,1,2,12) 177.6275 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 45.0002 -DE/DX = 0.0029 ! ! D11 D(1,2,3,13) -80.9516 -DE/DX = 0.0015 ! ! D12 D(1,2,3,17) 163.0678 -DE/DX = 0.0015 ! ! D13 D(11,2,3,4) 168.9759 -DE/DX = 0.0014 ! ! D14 D(11,2,3,13) 43.0241 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -72.9565 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -75.9836 -DE/DX = 0.0014 ! ! D17 D(12,2,3,13) 158.0646 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 42.0839 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -67.1855 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) 53.053 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 173.5767 -DE/DX = -0.0005 ! ! D22 D(13,3,4,5) 59.2688 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.5073 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.969 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 175.1091 -DE/DX = 0.0003 ! ! D26 D(17,3,4,6) -64.6524 -DE/DX = 0.0003 ! ! D27 D(17,3,4,7) 55.8713 -DE/DX = 0.0003 ! ! D28 D(2,3,13,14) -57.7088 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 61.9265 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) -178.6426 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 174.7761 -DE/DX = -0.0003 ! ! D32 D(4,3,13,15) -65.5886 -DE/DX = -0.0003 ! ! D33 D(4,3,13,16) 53.8423 -DE/DX = -0.0003 ! ! D34 D(17,3,13,14) 58.4085 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) 178.0437 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -62.5254 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01194074 RMS(Int)= 0.00788468 Iteration 2 RMS(Cart)= 0.00007972 RMS(Int)= 0.00788452 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00788452 Iteration 1 RMS(Cart)= 0.00800470 RMS(Int)= 0.00527874 Iteration 2 RMS(Cart)= 0.00536576 RMS(Int)= 0.00583276 Iteration 3 RMS(Cart)= 0.00359574 RMS(Int)= 0.00671093 Iteration 4 RMS(Cart)= 0.00240918 RMS(Int)= 0.00745024 Iteration 5 RMS(Cart)= 0.00161400 RMS(Int)= 0.00799407 Iteration 6 RMS(Cart)= 0.00108121 RMS(Int)= 0.00837572 Iteration 7 RMS(Cart)= 0.00072426 RMS(Int)= 0.00863808 Iteration 8 RMS(Cart)= 0.00048514 RMS(Int)= 0.00881654 Iteration 9 RMS(Cart)= 0.00032497 RMS(Int)= 0.00893722 Iteration 10 RMS(Cart)= 0.00021767 RMS(Int)= 0.00901855 Iteration 11 RMS(Cart)= 0.00014580 RMS(Int)= 0.00907324 Iteration 12 RMS(Cart)= 0.00009766 RMS(Int)= 0.00910997 Iteration 13 RMS(Cart)= 0.00006541 RMS(Int)= 0.00913461 Iteration 14 RMS(Cart)= 0.00004382 RMS(Int)= 0.00915113 Iteration 15 RMS(Cart)= 0.00002935 RMS(Int)= 0.00916221 Iteration 16 RMS(Cart)= 0.00001966 RMS(Int)= 0.00916963 Iteration 17 RMS(Cart)= 0.00001317 RMS(Int)= 0.00917460 Iteration 18 RMS(Cart)= 0.00000882 RMS(Int)= 0.00917794 Iteration 19 RMS(Cart)= 0.00000591 RMS(Int)= 0.00918017 Iteration 20 RMS(Cart)= 0.00000396 RMS(Int)= 0.00918166 Iteration 21 RMS(Cart)= 0.00000265 RMS(Int)= 0.00918266 Iteration 22 RMS(Cart)= 0.00000178 RMS(Int)= 0.00918334 Iteration 23 RMS(Cart)= 0.00000119 RMS(Int)= 0.00918379 Iteration 24 RMS(Cart)= 0.00000080 RMS(Int)= 0.00918409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097727 -0.420171 0.171723 2 6 0 0.055251 0.292485 1.523819 3 6 0 1.414778 0.077011 2.224522 4 6 0 2.606811 0.340278 1.303804 5 1 0 2.648988 -0.426311 0.522001 6 1 0 2.534389 1.321323 0.823147 7 1 0 3.542848 0.302918 1.868186 8 1 0 -1.118885 -0.285596 -0.201346 9 1 0 0.583968 -0.013332 -0.581527 10 1 0 0.082855 -1.499480 0.244330 11 1 0 -0.740062 -0.061160 2.190200 12 1 0 -0.099614 1.370540 1.402397 13 6 0 1.483024 -1.290427 2.910141 14 1 0 0.673448 -1.407874 3.636271 15 1 0 1.389058 -2.083849 2.157787 16 1 0 2.436690 -1.425232 3.429096 17 17 0 1.529329 1.354536 3.575378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536048 0.000000 3 C 2.597853 1.544580 0.000000 4 C 3.028930 2.561474 1.529043 0.000000 5 H 2.768966 2.871894 2.162217 1.095743 0.000000 6 H 3.222606 2.774090 2.183047 1.094863 1.777089 7 H 4.081008 3.504573 2.169491 1.093657 1.772844 8 H 1.095471 2.165403 3.526438 4.066696 3.839258 9 H 1.094354 2.192156 2.927852 2.787725 2.377526 10 H 1.096718 2.202043 2.860158 3.298114 2.795323 11 H 2.148426 1.096199 2.159538 3.485457 3.794981 12 H 2.172833 1.095869 2.154644 2.897567 3.399791 13 C 3.279490 2.542840 1.531215 2.549983 2.794527 14 H 3.684204 2.781338 2.178873 3.497761 3.816399 15 H 2.987107 2.797842 2.162043 2.844047 2.647764 16 H 4.247810 3.500268 2.179916 2.768182 3.081252 17 Cl 4.169144 2.740393 1.862795 2.711040 3.707852 6 7 8 9 10 6 H 0.000000 7 H 1.773765 0.000000 8 H 4.120460 5.134303 0.000000 9 H 2.749283 3.854358 1.765892 0.000000 10 H 3.781796 4.225766 1.765311 1.772510 0.000000 11 H 3.808166 4.310402 2.431742 3.072102 2.555849 12 H 2.697392 3.824173 2.520653 2.513630 3.100230 13 C 3.504590 2.804870 4.178633 3.825052 3.018398 14 H 4.338811 3.779734 4.381697 4.443261 3.444191 15 H 3.832525 3.227900 3.884456 3.526904 2.389345 16 H 3.787358 2.578086 5.207782 4.638010 3.960907 17 Cl 2.930192 2.841596 4.895581 4.477123 4.618828 11 12 13 14 15 11 H 0.000000 12 H 1.755156 0.000000 13 C 2.640364 3.443658 0.000000 14 H 2.429561 3.647931 1.093833 0.000000 15 H 2.936915 3.836608 1.097444 1.776219 0.000000 16 H 3.672507 4.284470 1.094059 1.775456 1.774129 17 Cl 3.012150 2.715798 2.727731 2.892603 3.721791 16 17 16 H 0.000000 17 Cl 2.927765 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8769363 1.8420116 1.7583250 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.1144530389 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.48D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001855 0.006585 0.004628 Rot= 0.999997 -0.001276 -0.001617 0.001134 Ang= -0.27 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369661178 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542140 0.000701072 -0.000368164 2 6 -0.000881642 0.000362617 0.001236940 3 6 -0.002197150 -0.000481945 -0.000770578 4 6 0.000732293 -0.002023639 0.000595098 5 1 0.000360533 -0.000158141 -0.000442601 6 1 -0.000609355 -0.000292912 0.000461232 7 1 0.000139683 -0.000130992 -0.000185974 8 1 0.000062188 0.000059637 -0.000034557 9 1 0.000017058 -0.000299137 -0.000589491 10 1 0.000039413 0.000426349 0.000468061 11 1 0.000438364 0.001521681 0.002156436 12 1 -0.000124150 -0.000766617 -0.002619149 13 6 0.002792398 0.000404567 -0.001953999 14 1 0.000036408 0.000511531 -0.000270467 15 1 0.000159795 -0.000063410 0.000118088 16 1 0.000066819 -0.000111597 -0.000006772 17 17 -0.001574792 0.000340936 0.002205896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792398 RMS 0.000992107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003681465 RMS 0.000920325 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 11 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00374 0.00382 0.00477 0.01639 0.03692 Eigenvalues --- 0.04461 0.05353 0.05450 0.05501 0.05628 Eigenvalues --- 0.05690 0.05758 0.06987 0.07864 0.08075 Eigenvalues --- 0.11235 0.13955 0.14657 0.15036 0.15280 Eigenvalues --- 0.15839 0.16124 0.16284 0.16472 0.16690 Eigenvalues --- 0.17714 0.18019 0.18354 0.25176 0.27442 Eigenvalues --- 0.30175 0.31245 0.32106 0.33596 0.33934 Eigenvalues --- 0.34103 0.34140 0.34275 0.34401 0.34524 Eigenvalues --- 0.34565 0.34689 0.34914 0.351541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.55027269D-04 EMin= 3.74440543D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02648016 RMS(Int)= 0.00041014 Iteration 2 RMS(Cart)= 0.00043904 RMS(Int)= 0.00008747 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008747 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000196 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90271 -0.00002 0.00000 -0.00080 -0.00080 2.90191 R2 2.07014 -0.00004 0.00000 -0.00002 -0.00002 2.07012 R3 2.06803 0.00031 0.00000 0.00029 0.00029 2.06832 R4 2.07250 -0.00038 0.00000 -0.00046 -0.00046 2.07204 R5 2.91883 0.00008 0.00000 -0.00430 -0.00430 2.91453 R6 2.07152 0.00050 0.00000 0.00008 0.00008 2.07160 R7 2.07089 -0.00045 0.00000 0.00043 0.00043 2.07132 R8 2.88947 -0.00022 0.00000 -0.00020 -0.00020 2.88928 R9 2.89358 -0.00147 0.00000 -0.00126 -0.00126 2.89232 R10 3.52017 0.00174 0.00000 0.00345 0.00345 3.52362 R11 2.07065 0.00044 0.00000 0.00066 0.00066 2.07132 R12 2.06899 -0.00043 0.00000 -0.00046 -0.00046 2.06854 R13 2.06671 0.00003 0.00000 -0.00008 -0.00008 2.06663 R14 2.06705 -0.00026 0.00000 -0.00004 -0.00004 2.06700 R15 2.07387 -0.00005 0.00000 -0.00069 -0.00069 2.07318 R16 2.06747 0.00007 0.00000 -0.00013 -0.00013 2.06734 A1 1.91305 0.00001 0.00000 0.00042 0.00042 1.91347 A2 1.95127 0.00100 0.00000 0.00020 0.00020 1.95147 A3 1.96266 -0.00093 0.00000 0.00041 0.00041 1.96308 A4 1.87610 -0.00033 0.00000 -0.00046 -0.00046 1.87565 A5 1.87227 0.00031 0.00000 -0.00009 -0.00009 1.87218 A6 1.88479 -0.00006 0.00000 -0.00054 -0.00054 1.88425 A7 2.00673 -0.00061 0.00000 -0.00078 -0.00098 2.00575 A8 1.88932 0.00178 0.00000 0.03176 0.03184 1.92116 A9 1.92283 -0.00147 0.00000 -0.03010 -0.03007 1.89276 A10 1.89422 -0.00118 0.00000 -0.00300 -0.00322 1.89100 A11 1.88797 0.00159 0.00000 0.00193 0.00167 1.88965 A12 1.85688 -0.00008 0.00000 0.00056 0.00082 1.85769 A13 1.97035 0.00082 0.00000 0.00780 0.00770 1.97805 A14 1.94651 0.00262 0.00000 0.00886 0.00883 1.95534 A15 1.86234 -0.00171 0.00000 -0.00675 -0.00691 1.85543 A16 1.96995 -0.00368 0.00000 -0.03171 -0.03163 1.93832 A17 1.84486 0.00198 0.00000 0.02611 0.02607 1.87093 A18 1.85981 -0.00003 0.00000 -0.00247 -0.00226 1.85755 A19 1.91684 0.00069 0.00000 0.00114 0.00114 1.91798 A20 1.94665 -0.00118 0.00000 -0.00270 -0.00270 1.94394 A21 1.92902 0.00040 0.00000 0.00206 0.00206 1.93108 A22 1.89251 0.00015 0.00000 -0.00026 -0.00026 1.89225 A23 1.88741 -0.00039 0.00000 -0.00137 -0.00138 1.88604 A24 1.88996 0.00034 0.00000 0.00113 0.00113 1.89109 A25 1.93922 -0.00081 0.00000 -0.00056 -0.00056 1.93866 A26 1.91226 0.00032 0.00000 0.00207 0.00207 1.91433 A27 1.94043 0.00021 0.00000 -0.00173 -0.00173 1.93870 A28 1.89030 0.00024 0.00000 0.00120 0.00119 1.89150 A29 1.89340 0.00025 0.00000 -0.00024 -0.00024 1.89316 A30 1.88677 -0.00019 0.00000 -0.00069 -0.00069 1.88608 D1 3.05102 -0.00049 0.00000 0.01671 0.01670 3.06772 D2 0.93011 0.00013 0.00000 -0.00267 -0.00282 0.92729 D3 -1.09371 0.00001 0.00000 -0.00499 -0.00484 -1.09855 D4 -1.15367 -0.00026 0.00000 0.01654 0.01653 -1.13714 D5 3.00861 0.00035 0.00000 -0.00284 -0.00299 3.00562 D6 0.98479 0.00024 0.00000 -0.00516 -0.00501 0.97978 D7 0.97010 -0.00028 0.00000 0.01627 0.01627 0.98636 D8 -1.15082 0.00033 0.00000 -0.00311 -0.00325 -1.15407 D9 3.10855 0.00022 0.00000 -0.00543 -0.00527 3.10328 D10 0.87266 -0.00117 0.00000 0.00000 0.00001 0.87267 D11 -1.36696 0.00097 0.00000 0.02940 0.02944 -1.33752 D12 2.89177 0.00062 0.00000 0.03165 0.03159 2.92336 D13 2.99091 -0.00017 0.00000 0.03833 0.03831 3.02922 D14 0.75129 0.00196 0.00000 0.06773 0.06774 0.81903 D15 -1.27316 0.00162 0.00000 0.06998 0.06989 -1.20327 D16 -1.28441 -0.00005 0.00000 0.03843 0.03847 -1.24594 D17 2.75915 0.00208 0.00000 0.06783 0.06790 2.82705 D18 0.73470 0.00174 0.00000 0.07008 0.07005 0.80475 D19 -1.18745 -0.00041 0.00000 0.00762 0.00768 -1.17977 D20 0.91113 -0.00053 0.00000 0.00630 0.00636 0.91749 D21 3.01470 -0.00061 0.00000 0.00732 0.00738 3.02207 D22 1.03992 0.00076 0.00000 -0.00065 -0.00054 1.03938 D23 3.13850 0.00064 0.00000 -0.00197 -0.00186 3.13664 D24 -1.04112 0.00055 0.00000 -0.00095 -0.00084 -1.04197 D25 3.06620 0.00001 0.00000 -0.00424 -0.00441 3.06179 D26 -1.11840 -0.00010 0.00000 -0.00556 -0.00573 -1.12413 D27 0.98516 -0.00019 0.00000 -0.00454 -0.00471 0.98045 D28 -1.00193 0.00030 0.00000 0.01047 0.01051 -0.99143 D29 1.08614 0.00029 0.00000 0.01295 0.01298 1.09912 D30 -3.11261 0.00039 0.00000 0.01234 0.01237 -3.10023 D31 3.04142 0.00003 0.00000 0.01878 0.01883 3.06025 D32 -1.15370 0.00003 0.00000 0.02126 0.02130 -1.13239 D33 0.93075 0.00012 0.00000 0.02065 0.02069 0.95144 D34 1.02407 -0.00039 0.00000 0.00560 0.00552 1.02959 D35 3.11214 -0.00039 0.00000 0.00807 0.00800 3.12013 D36 -1.08661 -0.00030 0.00000 0.00747 0.00739 -1.07922 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.096854 0.001800 NO RMS Displacement 0.026477 0.001200 NO Predicted change in Energy=-4.403924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105654 -0.425389 0.180457 2 6 0 0.048823 0.299255 1.525509 3 6 0 1.405943 0.085943 2.226524 4 6 0 2.605677 0.334403 1.311885 5 1 0 2.645620 -0.434684 0.531927 6 1 0 2.542618 1.314403 0.828334 7 1 0 3.539188 0.290127 1.879858 8 1 0 -1.121139 -0.277428 -0.202860 9 1 0 0.589029 -0.038859 -0.571844 10 1 0 0.055702 -1.506560 0.265834 11 1 0 -0.747063 -0.009908 2.213063 12 1 0 -0.086185 1.374026 1.357968 13 6 0 1.498031 -1.288709 2.893181 14 1 0 0.684246 -1.433800 3.609509 15 1 0 1.431583 -2.074472 2.130462 16 1 0 2.449181 -1.407354 3.420483 17 17 0 1.489549 1.344662 3.599639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535624 0.000000 3 C 2.594760 1.542303 0.000000 4 C 3.034589 2.566003 1.528940 0.000000 5 H 2.773649 2.875626 2.163217 1.096095 0.000000 6 H 3.234188 2.781293 2.180843 1.094622 1.777012 7 H 4.084703 3.508317 2.170852 1.093616 1.772211 8 H 1.095461 2.165326 3.524215 4.069146 3.840978 9 H 1.094507 2.192039 2.917839 2.784713 2.367394 10 H 1.096474 2.201771 2.864179 3.314474 2.815563 11 H 2.171524 1.096242 2.155181 3.488773 3.810111 12 H 2.150537 1.096098 2.154064 2.886011 3.378836 13 C 3.267415 2.548011 1.530549 2.522275 2.760768 14 H 3.660496 2.783935 2.177869 3.478148 3.783745 15 H 2.980788 2.812930 2.162702 2.802007 2.591931 16 H 4.241369 3.502165 2.178031 2.739415 3.054248 17 Cl 4.167560 2.733236 1.864620 2.738646 3.730071 6 7 8 9 10 6 H 0.000000 7 H 1.774259 0.000000 8 H 4.125580 5.135999 0.000000 9 H 2.758320 3.850001 1.765712 0.000000 10 H 3.802498 4.238847 1.765048 1.772086 0.000000 11 H 3.807003 4.309639 2.459306 3.088962 2.583815 12 H 2.682289 3.819756 2.496922 2.485223 3.083937 13 C 3.482951 2.772339 4.179499 3.794049 3.005116 14 H 4.329099 3.756901 4.373873 4.408927 3.403016 15 H 3.796631 3.177440 3.897455 3.486556 2.385877 16 H 3.759778 2.538322 5.210809 4.612116 3.961110 17 Cl 2.964793 2.875884 4.889363 4.486238 4.615153 11 12 13 14 15 11 H 0.000000 12 H 1.755910 0.000000 13 C 2.671767 3.457857 0.000000 14 H 2.454827 3.680610 1.093811 0.000000 15 H 3.002623 3.846103 1.097077 1.776669 0.000000 16 H 3.691435 4.291634 1.093988 1.775226 1.773331 17 Cl 2.959710 2.740235 2.726499 2.892829 3.721870 16 17 16 H 0.000000 17 Cl 2.920031 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8672836 1.8508424 1.7506115 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0631180238 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.47D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.003312 0.003357 0.001817 Rot= 0.999988 -0.002883 0.001966 -0.003499 Ang= -0.57 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370094883 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832067 -0.002018803 0.000852981 2 6 0.000970532 0.003493550 -0.001225457 3 6 -0.000291861 -0.003843191 -0.000307944 4 6 0.000021742 0.002196421 0.000669807 5 1 -0.000105839 0.000051532 0.000103367 6 1 0.000051604 0.000071251 -0.000037522 7 1 0.000011119 0.000043175 0.000055643 8 1 0.000026956 0.000033726 -0.000032864 9 1 -0.000019321 -0.000021749 -0.000067178 10 1 -0.000038458 0.000090049 0.000102735 11 1 -0.000027581 0.000052137 0.000038739 12 1 0.000073558 -0.000088081 -0.000007430 13 6 0.000084568 0.000085360 -0.000091734 14 1 -0.000027765 -0.000068842 0.000004890 15 1 -0.000015742 -0.000063137 -0.000008825 16 1 -0.000011711 0.000013273 0.000005019 17 17 0.000130267 -0.000026672 -0.000054227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003843191 RMS 0.000891206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002067780 RMS 0.000402964 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 11 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.34D-04 DEPred=-4.40D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.2810D+00 5.2510D-01 Trust test= 9.85D-01 RLast= 1.75D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00381 0.00477 0.01636 0.03722 Eigenvalues --- 0.04437 0.05351 0.05453 0.05512 0.05624 Eigenvalues --- 0.05682 0.05751 0.06972 0.07880 0.08121 Eigenvalues --- 0.11275 0.13938 0.14707 0.15053 0.15283 Eigenvalues --- 0.15834 0.16136 0.16319 0.16458 0.16680 Eigenvalues --- 0.17746 0.18090 0.18279 0.25160 0.27446 Eigenvalues --- 0.30198 0.31228 0.32093 0.33596 0.33945 Eigenvalues --- 0.34103 0.34143 0.34276 0.34402 0.34527 Eigenvalues --- 0.34571 0.34686 0.34928 0.351331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.45404868D-06 EMin= 3.75068300D-03 Quartic linear search produced a step of 0.01249. Iteration 1 RMS(Cart)= 0.00242921 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90191 0.00024 -0.00001 0.00081 0.00080 2.90271 R2 2.07012 -0.00001 -0.00000 -0.00002 -0.00002 2.07010 R3 2.06832 0.00003 0.00000 0.00003 0.00004 2.06836 R4 2.07204 -0.00009 -0.00001 -0.00022 -0.00022 2.07181 R5 2.91453 0.00023 -0.00005 0.00082 0.00077 2.91530 R6 2.07160 0.00003 0.00000 -0.00002 -0.00001 2.07158 R7 2.07132 -0.00009 0.00001 -0.00024 -0.00023 2.07109 R8 2.88928 -0.00011 -0.00000 -0.00020 -0.00020 2.88908 R9 2.89232 -0.00001 -0.00002 0.00018 0.00016 2.89248 R10 3.52362 -0.00005 0.00004 -0.00088 -0.00084 3.52278 R11 2.07132 -0.00011 0.00001 -0.00032 -0.00031 2.07101 R12 2.06854 0.00008 -0.00001 0.00023 0.00023 2.06877 R13 2.06663 0.00004 -0.00000 0.00011 0.00011 2.06674 R14 2.06700 0.00003 -0.00000 0.00009 0.00009 2.06710 R15 2.07318 0.00005 -0.00001 0.00015 0.00014 2.07331 R16 2.06734 -0.00001 -0.00000 -0.00004 -0.00004 2.06730 A1 1.91347 0.00002 0.00001 -0.00008 -0.00007 1.91340 A2 1.95147 0.00012 0.00000 0.00080 0.00080 1.95227 A3 1.96308 -0.00017 0.00001 -0.00104 -0.00103 1.96205 A4 1.87565 -0.00006 -0.00001 -0.00029 -0.00029 1.87535 A5 1.87218 0.00005 -0.00000 0.00015 0.00015 1.87233 A6 1.88425 0.00004 -0.00001 0.00046 0.00045 1.88470 A7 2.00575 0.00001 -0.00001 0.00012 0.00011 2.00586 A8 1.92116 -0.00083 0.00040 0.00048 0.00088 1.92204 A9 1.89276 0.00086 -0.00038 -0.00021 -0.00059 1.89218 A10 1.89100 0.00006 -0.00004 0.00058 0.00054 1.89154 A11 1.88965 -0.00009 0.00002 -0.00120 -0.00118 1.88847 A12 1.85769 -0.00000 0.00001 0.00020 0.00021 1.85790 A13 1.97805 -0.00021 0.00010 0.00004 0.00014 1.97819 A14 1.95534 -0.00008 0.00011 -0.00034 -0.00023 1.95511 A15 1.85543 0.00008 -0.00009 0.00113 0.00104 1.85647 A16 1.93832 0.00087 -0.00040 -0.00063 -0.00103 1.93729 A17 1.87093 -0.00078 0.00033 -0.00077 -0.00044 1.87049 A18 1.85755 0.00007 -0.00003 0.00068 0.00065 1.85821 A19 1.91798 -0.00015 0.00001 -0.00096 -0.00094 1.91704 A20 1.94394 0.00010 -0.00003 0.00083 0.00080 1.94474 A21 1.93108 -0.00004 0.00003 -0.00039 -0.00037 1.93071 A22 1.89225 0.00003 -0.00000 0.00022 0.00022 1.89247 A23 1.88604 0.00010 -0.00002 0.00065 0.00063 1.88667 A24 1.89109 -0.00003 0.00001 -0.00033 -0.00032 1.89077 A25 1.93866 0.00007 -0.00001 0.00056 0.00055 1.93921 A26 1.91433 0.00004 0.00003 0.00014 0.00016 1.91449 A27 1.93870 -0.00003 -0.00002 -0.00010 -0.00012 1.93857 A28 1.89150 -0.00006 0.00001 -0.00053 -0.00051 1.89098 A29 1.89316 -0.00002 -0.00000 -0.00008 -0.00008 1.89308 A30 1.88608 -0.00001 -0.00001 -0.00002 -0.00003 1.88605 D1 3.06772 -0.00036 0.00021 0.00509 0.00530 3.07303 D2 0.92729 0.00020 -0.00004 0.00385 0.00382 0.93111 D3 -1.09855 0.00017 -0.00006 0.00347 0.00342 -1.09513 D4 -1.13714 -0.00035 0.00021 0.00519 0.00540 -1.13174 D5 3.00562 0.00021 -0.00004 0.00395 0.00391 3.00953 D6 0.97978 0.00019 -0.00006 0.00357 0.00351 0.98329 D7 0.98636 -0.00033 0.00020 0.00562 0.00582 0.99219 D8 -1.15407 0.00023 -0.00004 0.00438 0.00434 -1.14973 D9 3.10328 0.00020 -0.00007 0.00400 0.00394 3.10721 D10 0.87267 0.00207 0.00000 0.00000 -0.00000 0.87267 D11 -1.33752 0.00113 0.00037 0.00112 0.00148 -1.33604 D12 2.92336 0.00104 0.00039 -0.00019 0.00021 2.92357 D13 3.02922 0.00104 0.00048 0.00117 0.00165 3.03087 D14 0.81903 0.00010 0.00085 0.00229 0.00313 0.82216 D15 -1.20327 0.00001 0.00087 0.00098 0.00185 -1.20142 D16 -1.24594 0.00102 0.00048 0.00108 0.00156 -1.24438 D17 2.82705 0.00008 0.00085 0.00220 0.00305 2.83010 D18 0.80475 -0.00001 0.00088 0.00089 0.00177 0.80652 D19 -1.17977 -0.00032 0.00010 0.00093 0.00102 -1.17874 D20 0.91749 -0.00032 0.00008 0.00110 0.00118 0.91868 D21 3.02207 -0.00032 0.00009 0.00097 0.00107 3.02314 D22 1.03938 0.00012 -0.00001 -0.00003 -0.00003 1.03934 D23 3.13664 0.00012 -0.00002 0.00015 0.00013 3.13677 D24 -1.04197 0.00012 -0.00001 0.00002 0.00001 -1.04196 D25 3.06179 0.00021 -0.00006 0.00000 -0.00005 3.06174 D26 -1.12413 0.00021 -0.00007 0.00018 0.00011 -1.12403 D27 0.98045 0.00021 -0.00006 0.00005 -0.00001 0.98044 D28 -0.99143 0.00010 0.00013 0.00141 0.00154 -0.98988 D29 1.09912 0.00009 0.00016 0.00120 0.00136 1.10048 D30 -3.10023 0.00009 0.00015 0.00120 0.00135 -3.09888 D31 3.06025 -0.00025 0.00024 0.00214 0.00238 3.06262 D32 -1.13239 -0.00026 0.00027 0.00193 0.00219 -1.13020 D33 0.95144 -0.00026 0.00026 0.00193 0.00219 0.95363 D34 1.02959 0.00019 0.00007 0.00299 0.00306 1.03264 D35 3.12013 0.00018 0.00010 0.00278 0.00288 3.12301 D36 -1.07922 0.00018 0.00009 0.00278 0.00287 -1.07635 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.010876 0.001800 NO RMS Displacement 0.002429 0.001200 NO Predicted change in Energy=-1.782275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106274 -0.426202 0.180590 2 6 0 0.048133 0.299138 1.525758 3 6 0 1.405739 0.086640 2.226973 4 6 0 2.605367 0.335245 1.312412 5 1 0 2.644244 -0.433832 0.532624 6 1 0 2.543294 1.315491 0.828957 7 1 0 3.538757 0.290413 1.880649 8 1 0 -1.120220 -0.274224 -0.205193 9 1 0 0.591579 -0.043899 -0.570964 10 1 0 0.049947 -1.507807 0.268464 11 1 0 -0.748057 -0.008398 2.213676 12 1 0 -0.085483 1.373759 1.356954 13 6 0 1.498948 -1.288689 2.892275 14 1 0 0.684403 -1.436444 3.607269 15 1 0 1.434830 -2.073879 2.128662 16 1 0 2.449524 -1.406346 3.420792 17 17 0 1.490419 1.344692 3.600031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536046 0.000000 3 C 2.595549 1.542709 0.000000 4 C 3.035428 2.566372 1.528834 0.000000 5 H 2.772965 2.874604 2.162315 1.095929 0.000000 6 H 3.236369 2.782864 2.181411 1.094744 1.777114 7 H 4.085339 3.508629 2.170537 1.093673 1.772528 8 H 1.095451 2.165637 3.525071 4.068732 3.839406 9 H 1.094527 2.193000 2.916907 2.783199 2.362919 10 H 1.096356 2.201327 2.866390 3.319163 2.820209 11 H 2.172529 1.096234 2.155933 3.489387 3.809808 12 H 2.150378 1.095974 2.153451 2.884643 3.376138 13 C 3.267087 2.548220 1.530635 2.521367 2.758702 14 H 3.658946 2.783842 2.178377 3.477837 3.781487 15 H 2.980743 2.813829 2.162950 2.800054 2.588392 16 H 4.241661 3.502357 2.178003 2.739104 3.053721 17 Cl 4.168701 2.734223 1.864176 2.737753 3.728732 6 7 8 9 10 6 H 0.000000 7 H 1.774200 0.000000 8 H 4.125287 5.135720 0.000000 9 H 2.759875 3.848120 1.765529 0.000000 10 H 3.808142 4.243175 1.765041 1.772295 0.000000 11 H 3.808296 4.310101 2.461727 3.090325 2.582419 12 H 2.681910 3.818770 2.495362 2.486973 3.083273 13 C 3.482771 2.770880 4.181327 3.790362 3.005329 14 H 4.329854 3.756407 4.375190 4.405159 3.399301 15 H 3.795491 3.174571 3.900503 3.481361 2.387190 16 H 3.759627 2.537216 5.212729 4.608941 3.963008 17 Cl 2.964498 2.874625 4.890404 4.487014 4.616389 11 12 13 14 15 11 H 0.000000 12 H 1.755944 0.000000 13 C 2.673700 3.457783 0.000000 14 H 2.456290 3.681560 1.093860 0.000000 15 H 3.006399 3.846179 1.097151 1.776440 0.000000 16 H 3.692683 4.291232 1.093969 1.775198 1.773359 17 Cl 2.960339 2.741479 2.726845 2.895588 3.722182 16 17 16 H 0.000000 17 Cl 2.918941 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8686444 1.8503165 1.7500305 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0510179333 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.47D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000582 0.000240 0.000761 Rot= 1.000000 -0.000042 -0.000113 -0.000049 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370096789 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000891241 -0.001989973 0.001137635 2 6 0.001286927 0.003671005 -0.001389328 3 6 -0.000401006 -0.004060570 -0.000424716 4 6 0.000036492 0.002294688 0.000651736 5 1 0.000007999 0.000018257 0.000009695 6 1 -0.000004775 0.000000942 0.000000715 7 1 -0.000004062 0.000007667 -0.000000288 8 1 0.000004596 0.000017169 -0.000000265 9 1 -0.000009234 0.000002646 0.000012716 10 1 -0.000011069 0.000010764 0.000015816 11 1 -0.000010594 -0.000007428 -0.000010536 12 1 -0.000011993 0.000015737 0.000009311 13 6 0.000023886 0.000043269 -0.000028492 14 1 -0.000015042 -0.000007339 0.000011345 15 1 -0.000002767 -0.000001832 0.000000626 16 1 0.000000392 -0.000000809 0.000008005 17 17 0.000001492 -0.000014193 -0.000003974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060570 RMS 0.000945979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125989 RMS 0.000408656 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 11 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-06 DEPred=-1.78D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.2810D+00 4.9839D-02 Trust test= 1.07D+00 RLast= 1.66D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00333 0.00383 0.00475 0.01672 0.03725 Eigenvalues --- 0.04446 0.05336 0.05447 0.05515 0.05642 Eigenvalues --- 0.05683 0.05748 0.07010 0.07875 0.08189 Eigenvalues --- 0.11171 0.13944 0.14727 0.15029 0.15273 Eigenvalues --- 0.15698 0.16133 0.16426 0.16614 0.16745 Eigenvalues --- 0.17762 0.18124 0.18277 0.25112 0.27614 Eigenvalues --- 0.30245 0.31427 0.32037 0.33618 0.33928 Eigenvalues --- 0.34104 0.34138 0.34274 0.34334 0.34538 Eigenvalues --- 0.34564 0.34746 0.34836 0.351411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.42127432D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26080 -0.26080 Iteration 1 RMS(Cart)= 0.00063923 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90271 -0.00001 0.00021 -0.00019 0.00002 2.90272 R2 2.07010 -0.00000 -0.00000 -0.00000 -0.00001 2.07009 R3 2.06836 -0.00001 0.00001 -0.00006 -0.00005 2.06831 R4 2.07181 -0.00001 -0.00006 0.00002 -0.00004 2.07177 R5 2.91530 0.00003 0.00020 -0.00010 0.00010 2.91539 R6 2.07158 0.00000 -0.00000 0.00001 0.00000 2.07159 R7 2.07109 0.00002 -0.00006 0.00011 0.00004 2.07113 R8 2.88908 0.00001 -0.00005 0.00008 0.00002 2.88910 R9 2.89248 -0.00003 0.00004 -0.00013 -0.00009 2.89239 R10 3.52278 -0.00001 -0.00022 0.00011 -0.00011 3.52267 R11 2.07101 -0.00002 -0.00008 0.00002 -0.00006 2.07094 R12 2.06877 0.00000 0.00006 -0.00005 0.00001 2.06878 R13 2.06674 -0.00000 0.00003 -0.00004 -0.00001 2.06673 R14 2.06710 0.00002 0.00002 0.00004 0.00006 2.06716 R15 2.07331 0.00000 0.00004 -0.00002 0.00001 2.07333 R16 2.06730 0.00000 -0.00001 0.00002 0.00001 2.06731 A1 1.91340 -0.00001 -0.00002 -0.00012 -0.00014 1.91325 A2 1.95227 -0.00000 0.00021 -0.00017 0.00004 1.95232 A3 1.96205 -0.00001 -0.00027 0.00012 -0.00015 1.96190 A4 1.87535 0.00000 -0.00008 0.00002 -0.00006 1.87529 A5 1.87233 0.00001 0.00004 0.00008 0.00012 1.87245 A6 1.88470 0.00002 0.00012 0.00009 0.00020 1.88490 A7 2.00586 0.00001 0.00003 0.00002 0.00005 2.00591 A8 1.92204 -0.00088 0.00023 -0.00039 -0.00016 1.92188 A9 1.89218 0.00088 -0.00015 0.00026 0.00011 1.89228 A10 1.89154 0.00005 0.00014 -0.00007 0.00008 1.89162 A11 1.88847 -0.00003 -0.00031 0.00025 -0.00005 1.88841 A12 1.85790 -0.00001 0.00006 -0.00008 -0.00003 1.85788 A13 1.97819 -0.00026 0.00004 0.00004 0.00008 1.97826 A14 1.95511 -0.00004 -0.00006 0.00008 0.00002 1.95513 A15 1.85647 -0.00001 0.00027 -0.00024 0.00003 1.85651 A16 1.93729 0.00092 -0.00027 0.00015 -0.00012 1.93717 A17 1.87049 -0.00070 -0.00011 0.00014 0.00002 1.87051 A18 1.85821 0.00002 0.00017 -0.00020 -0.00003 1.85817 A19 1.91704 0.00002 -0.00025 0.00036 0.00011 1.91715 A20 1.94474 -0.00001 0.00021 -0.00026 -0.00005 1.94469 A21 1.93071 -0.00000 -0.00010 0.00003 -0.00006 1.93065 A22 1.89247 -0.00000 0.00006 -0.00005 0.00001 1.89247 A23 1.88667 -0.00000 0.00016 -0.00011 0.00006 1.88673 A24 1.89077 0.00000 -0.00008 0.00003 -0.00005 1.89072 A25 1.93921 0.00000 0.00014 -0.00012 0.00003 1.93924 A26 1.91449 0.00000 0.00004 -0.00003 0.00001 1.91450 A27 1.93857 0.00001 -0.00003 0.00009 0.00005 1.93863 A28 1.89098 -0.00000 -0.00013 0.00005 -0.00008 1.89090 A29 1.89308 -0.00000 -0.00002 -0.00001 -0.00003 1.89304 A30 1.88605 -0.00000 -0.00001 0.00003 0.00002 1.88607 D1 3.07303 -0.00041 0.00138 0.00032 0.00170 3.07473 D2 0.93111 0.00022 0.00100 0.00069 0.00169 0.93280 D3 -1.09513 0.00021 0.00089 0.00085 0.00174 -1.09339 D4 -1.13174 -0.00041 0.00141 0.00015 0.00156 -1.13018 D5 3.00953 0.00021 0.00102 0.00053 0.00155 3.01107 D6 0.98329 0.00021 0.00092 0.00069 0.00160 0.98489 D7 0.99219 -0.00041 0.00152 0.00023 0.00174 0.99393 D8 -1.14973 0.00022 0.00113 0.00060 0.00173 -1.14800 D9 3.10721 0.00021 0.00103 0.00076 0.00179 3.10900 D10 0.87267 0.00213 -0.00000 0.00000 -0.00000 0.87267 D11 -1.33604 0.00112 0.00039 -0.00030 0.00008 -1.33595 D12 2.92357 0.00112 0.00005 0.00004 0.00009 2.92366 D13 3.03087 0.00101 0.00043 -0.00054 -0.00011 3.03075 D14 0.82216 0.00001 0.00082 -0.00085 -0.00003 0.82213 D15 -1.20142 0.00001 0.00048 -0.00051 -0.00002 -1.20144 D16 -1.24438 0.00101 0.00041 -0.00054 -0.00013 -1.24451 D17 2.83010 0.00001 0.00079 -0.00085 -0.00005 2.83005 D18 0.80652 0.00001 0.00046 -0.00050 -0.00004 0.80647 D19 -1.17874 -0.00037 0.00027 -0.00052 -0.00025 -1.17899 D20 0.91868 -0.00037 0.00031 -0.00051 -0.00020 0.91848 D21 3.02314 -0.00037 0.00028 -0.00063 -0.00035 3.02279 D22 1.03934 0.00013 -0.00001 -0.00025 -0.00026 1.03909 D23 3.13677 0.00013 0.00003 -0.00025 -0.00021 3.13655 D24 -1.04196 0.00012 0.00000 -0.00036 -0.00036 -1.04231 D25 3.06174 0.00024 -0.00001 -0.00033 -0.00035 3.06139 D26 -1.12403 0.00024 0.00003 -0.00033 -0.00030 -1.12433 D27 0.98044 0.00023 -0.00000 -0.00044 -0.00045 0.97999 D28 -0.98988 0.00013 0.00040 -0.00004 0.00036 -0.98952 D29 1.10048 0.00012 0.00035 -0.00007 0.00029 1.10076 D30 -3.09888 0.00013 0.00035 -0.00000 0.00035 -3.09853 D31 3.06262 -0.00023 0.00062 -0.00028 0.00034 3.06296 D32 -1.13020 -0.00024 0.00057 -0.00031 0.00026 -1.12994 D33 0.95363 -0.00023 0.00057 -0.00024 0.00033 0.95396 D34 1.03264 0.00011 0.00080 -0.00040 0.00040 1.03304 D35 3.12301 0.00011 0.00075 -0.00043 0.00032 3.12333 D36 -1.07635 0.00011 0.00075 -0.00036 0.00038 -1.07596 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003393 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-6.393475D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106436 -0.426297 0.180607 2 6 0 0.048058 0.299050 1.525772 3 6 0 1.405761 0.086663 2.226945 4 6 0 2.605407 0.335325 1.312403 5 1 0 2.644591 -0.433835 0.532758 6 1 0 2.543136 1.315490 0.828798 7 1 0 3.538721 0.290892 1.880784 8 1 0 -1.119920 -0.272845 -0.205794 9 1 0 0.592366 -0.045063 -0.570571 10 1 0 0.048151 -1.508078 0.268940 11 1 0 -0.748126 -0.008631 2.213635 12 1 0 -0.085664 1.373703 1.357103 13 6 0 1.499181 -1.288643 2.892153 14 1 0 0.684465 -1.436721 3.606933 15 1 0 1.435426 -2.073808 2.128474 16 1 0 2.449634 -1.406121 3.420935 17 17 0 1.490396 1.344575 3.600054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536055 0.000000 3 C 2.595644 1.542760 0.000000 4 C 3.035642 2.566491 1.528846 0.000000 5 H 2.773485 2.874923 2.162381 1.095896 0.000000 6 H 3.236388 2.782865 2.181388 1.094749 1.777096 7 H 4.085601 3.508679 2.170497 1.093667 1.772533 8 H 1.095446 2.165539 3.525129 4.068519 3.839651 9 H 1.094501 2.193021 2.916344 2.782556 2.362225 10 H 1.096335 2.201213 2.867070 3.320618 2.822251 11 H 2.172422 1.096236 2.156035 3.489514 3.810076 12 H 2.150483 1.095997 2.153473 2.884803 3.376541 13 C 3.267128 2.548239 1.530586 2.521233 2.758515 14 H 3.658714 2.783729 2.178379 3.477791 3.781326 15 H 2.980908 2.813982 2.162918 2.799776 2.588031 16 H 4.241848 3.502402 2.178001 2.739125 3.053673 17 Cl 4.168750 2.734247 1.864117 2.737734 3.728702 6 7 8 9 10 6 H 0.000000 7 H 1.774166 0.000000 8 H 4.124459 5.135615 0.000000 9 H 2.759500 3.847469 1.765466 0.000000 10 H 3.809321 4.244811 1.765096 1.772389 0.000000 11 H 3.808343 4.310169 2.462048 3.090316 2.581519 12 H 2.681993 3.818755 2.494685 2.487680 3.083289 13 C 3.482640 2.770834 4.181962 3.789361 3.005808 14 H 4.329822 3.756463 4.375763 4.404173 3.398851 15 H 3.795197 3.174431 3.901547 3.480144 2.387980 16 H 3.759665 2.537327 5.213367 4.608042 3.963911 17 Cl 2.964620 2.874330 4.890223 4.486833 4.616711 11 12 13 14 15 11 H 0.000000 12 H 1.755947 0.000000 13 C 2.673799 3.457773 0.000000 14 H 2.456224 3.681483 1.093892 0.000000 15 H 3.006677 3.846305 1.097157 1.776419 0.000000 16 H 3.692725 4.291219 1.093972 1.775205 1.773382 17 Cl 2.960456 2.741468 2.726727 2.895717 3.722085 16 17 16 H 0.000000 17 Cl 2.918655 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8686537 1.8503286 1.7499936 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0513778837 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.47D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000087 -0.000040 0.000036 Rot= 1.000000 -0.000014 -0.000012 -0.000020 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370096865 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000903884 -0.001957954 0.001168894 2 6 0.001303361 0.003684570 -0.001388925 3 6 -0.000412443 -0.004075046 -0.000440476 4 6 0.000026156 0.002338491 0.000663859 5 1 0.000004905 0.000002621 0.000000503 6 1 -0.000002034 -0.000000564 -0.000002271 7 1 0.000000307 0.000001200 -0.000002199 8 1 -0.000001585 0.000000942 -0.000001735 9 1 0.000002775 -0.000000481 0.000001865 10 1 -0.000001715 0.000001286 -0.000001661 11 1 -0.000003903 -0.000001313 -0.000000378 12 1 -0.000005608 0.000000436 0.000001014 13 6 -0.000005309 0.000004925 -0.000004803 14 1 -0.000000079 -0.000001055 0.000002874 15 1 0.000000944 0.000000526 0.000000667 16 1 0.000000329 0.000000268 0.000002034 17 17 -0.000002217 0.000001147 0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075046 RMS 0.000950759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002127976 RMS 0.000408946 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 11 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.53D-08 DEPred=-6.39D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.26D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00268 0.00386 0.00469 0.01656 0.03736 Eigenvalues --- 0.04436 0.05347 0.05476 0.05513 0.05636 Eigenvalues --- 0.05684 0.05755 0.07041 0.07887 0.08247 Eigenvalues --- 0.11204 0.13960 0.14732 0.15125 0.15280 Eigenvalues --- 0.15778 0.16172 0.16425 0.16606 0.16691 Eigenvalues --- 0.17816 0.18142 0.18408 0.25355 0.27579 Eigenvalues --- 0.30270 0.31258 0.32350 0.33622 0.33969 Eigenvalues --- 0.34107 0.34134 0.34257 0.34349 0.34545 Eigenvalues --- 0.34722 0.34755 0.34784 0.351431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.61771885D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39032 -0.42092 0.03060 Iteration 1 RMS(Cart)= 0.00020754 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90272 -0.00001 -0.00002 -0.00001 -0.00002 2.90270 R2 2.07009 0.00000 -0.00000 0.00001 0.00001 2.07010 R3 2.06831 0.00000 -0.00002 0.00002 -0.00000 2.06831 R4 2.07177 -0.00000 -0.00001 -0.00000 -0.00001 2.07176 R5 2.91539 -0.00000 0.00001 -0.00003 -0.00002 2.91538 R6 2.07159 0.00000 0.00000 0.00001 0.00001 2.07159 R7 2.07113 0.00000 0.00002 -0.00002 0.00001 2.07114 R8 2.88910 0.00001 0.00002 0.00002 0.00003 2.88913 R9 2.89239 -0.00000 -0.00004 0.00003 -0.00002 2.89237 R10 3.52267 0.00000 -0.00002 0.00003 0.00001 3.52268 R11 2.07094 -0.00000 -0.00001 0.00001 -0.00001 2.07094 R12 2.06878 -0.00000 -0.00000 0.00000 0.00000 2.06878 R13 2.06673 -0.00000 -0.00001 0.00000 -0.00000 2.06673 R14 2.06716 0.00000 0.00002 -0.00001 0.00001 2.06717 R15 2.07333 -0.00000 0.00000 -0.00000 0.00000 2.07333 R16 2.06731 0.00000 0.00000 -0.00000 0.00000 2.06731 A1 1.91325 -0.00000 -0.00005 0.00003 -0.00002 1.91324 A2 1.95232 -0.00000 -0.00001 -0.00001 -0.00001 1.95230 A3 1.96190 0.00000 -0.00003 0.00003 0.00001 1.96190 A4 1.87529 0.00000 -0.00001 0.00001 -0.00000 1.87529 A5 1.87245 -0.00000 0.00004 -0.00003 0.00001 1.87246 A6 1.88490 0.00000 0.00007 -0.00005 0.00002 1.88492 A7 2.00591 0.00001 0.00002 0.00001 0.00003 2.00594 A8 1.92188 -0.00087 -0.00009 0.00006 -0.00003 1.92185 A9 1.89228 0.00087 0.00006 -0.00006 -0.00000 1.89228 A10 1.89162 0.00004 0.00001 0.00002 0.00003 1.89165 A11 1.88841 -0.00003 0.00002 -0.00001 0.00001 1.88842 A12 1.85788 -0.00001 -0.00002 -0.00002 -0.00004 1.85784 A13 1.97826 -0.00027 0.00003 -0.00000 0.00002 1.97829 A14 1.95513 -0.00005 0.00001 -0.00005 -0.00003 1.95510 A15 1.85651 -0.00001 -0.00002 0.00001 -0.00001 1.85649 A16 1.93717 0.00093 -0.00002 0.00004 0.00003 1.93720 A17 1.87051 -0.00070 0.00002 -0.00003 -0.00001 1.87050 A18 1.85817 0.00002 -0.00003 0.00003 -0.00000 1.85817 A19 1.91715 0.00001 0.00007 -0.00004 0.00003 1.91718 A20 1.94469 -0.00000 -0.00004 0.00004 -0.00001 1.94468 A21 1.93065 0.00000 -0.00001 0.00002 0.00001 1.93066 A22 1.89247 -0.00000 -0.00000 -0.00002 -0.00002 1.89245 A23 1.88673 -0.00000 0.00000 -0.00002 -0.00002 1.88670 A24 1.89072 -0.00000 -0.00001 0.00001 0.00000 1.89072 A25 1.93924 0.00000 -0.00001 0.00001 0.00001 1.93925 A26 1.91450 -0.00000 -0.00000 0.00000 0.00000 1.91450 A27 1.93863 0.00000 0.00002 -0.00001 0.00002 1.93864 A28 1.89090 -0.00000 -0.00002 0.00001 -0.00001 1.89090 A29 1.89304 -0.00000 -0.00001 -0.00001 -0.00002 1.89302 A30 1.88607 -0.00000 0.00001 -0.00001 0.00000 1.88608 D1 3.07473 -0.00042 0.00050 0.00004 0.00054 3.07527 D2 0.93280 0.00022 0.00054 -0.00003 0.00051 0.93330 D3 -1.09339 0.00021 0.00058 -0.00001 0.00057 -1.09282 D4 -1.13018 -0.00042 0.00044 0.00008 0.00052 -1.12966 D5 3.01107 0.00021 0.00048 -0.00000 0.00048 3.01156 D6 0.98489 0.00021 0.00052 0.00003 0.00055 0.98543 D7 0.99393 -0.00042 0.00050 0.00003 0.00053 0.99447 D8 -1.14800 0.00021 0.00054 -0.00005 0.00050 -1.14750 D9 3.10900 0.00021 0.00058 -0.00002 0.00056 3.10956 D10 0.87267 0.00213 0.00000 0.00000 0.00000 0.87267 D11 -1.33595 0.00112 -0.00001 -0.00002 -0.00003 -1.33599 D12 2.92366 0.00112 0.00003 -0.00003 -0.00001 2.92365 D13 3.03075 0.00102 -0.00010 0.00010 0.00001 3.03076 D14 0.82213 0.00001 -0.00011 0.00008 -0.00003 0.82210 D15 -1.20144 0.00001 -0.00007 0.00006 -0.00000 -1.20144 D16 -1.24451 0.00102 -0.00010 0.00008 -0.00002 -1.24454 D17 2.83005 0.00001 -0.00011 0.00006 -0.00005 2.83000 D18 0.80647 0.00001 -0.00007 0.00004 -0.00003 0.80645 D19 -1.17899 -0.00037 -0.00013 -0.00010 -0.00023 -1.17922 D20 0.91848 -0.00037 -0.00012 -0.00012 -0.00024 0.91824 D21 3.02279 -0.00037 -0.00017 -0.00007 -0.00023 3.02256 D22 1.03909 0.00012 -0.00010 -0.00013 -0.00023 1.03885 D23 3.13655 0.00012 -0.00009 -0.00015 -0.00024 3.13631 D24 -1.04231 0.00013 -0.00014 -0.00009 -0.00023 -1.04255 D25 3.06139 0.00024 -0.00013 -0.00009 -0.00022 3.06117 D26 -1.12433 0.00024 -0.00012 -0.00011 -0.00023 -1.12456 D27 0.97999 0.00024 -0.00017 -0.00005 -0.00022 0.97977 D28 -0.98952 0.00012 0.00010 -0.00010 -0.00001 -0.98953 D29 1.10076 0.00012 0.00007 -0.00008 -0.00001 1.10076 D30 -3.09853 0.00012 0.00010 -0.00009 0.00001 -3.09852 D31 3.06296 -0.00023 0.00006 -0.00010 -0.00004 3.06293 D32 -1.12994 -0.00023 0.00004 -0.00007 -0.00004 -1.12997 D33 0.95396 -0.00023 0.00006 -0.00008 -0.00002 0.95394 D34 1.03304 0.00011 0.00006 -0.00010 -0.00004 1.03300 D35 3.12333 0.00011 0.00004 -0.00007 -0.00004 3.12329 D36 -1.07596 0.00011 0.00006 -0.00009 -0.00003 -1.07599 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-6.246251D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,12) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5288 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5306 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8641 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0947 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0972 -DE/DX = 0.0 ! ! R16 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6214 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8596 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.4084 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4464 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2833 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9969 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9304 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.1155 -DE/DX = -0.0009 ! ! A9 A(1,2,12) 108.4198 -DE/DX = 0.0009 ! ! A10 A(3,2,11) 108.3817 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1982 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.4486 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3462 -DE/DX = -0.0003 ! ! A14 A(2,3,13) 112.0207 -DE/DX = 0.0 ! ! A15 A(2,3,17) 106.3699 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.9917 -DE/DX = 0.0009 ! ! A17 A(4,3,17) 107.1724 -DE/DX = -0.0007 ! ! A18 A(13,3,17) 106.4655 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8445 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4224 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.618 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4307 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.1015 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3303 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1102 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.6928 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.0752 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3407 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4634 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0641 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.1688 -DE/DX = -0.0004 ! ! D2 D(8,1,2,11) 53.4453 -DE/DX = 0.0002 ! ! D3 D(8,1,2,12) -62.6465 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -64.7547 -DE/DX = -0.0004 ! ! D5 D(9,1,2,11) 172.5218 -DE/DX = 0.0002 ! ! D6 D(9,1,2,12) 56.43 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 56.9481 -DE/DX = -0.0004 ! ! D8 D(10,1,2,11) -65.7754 -DE/DX = 0.0002 ! ! D9 D(10,1,2,12) 178.1328 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 50.0001 -DE/DX = 0.0021 ! ! D11 D(1,2,3,13) -76.5446 -DE/DX = 0.0011 ! ! D12 D(1,2,3,17) 167.5132 -DE/DX = 0.0011 ! ! D13 D(11,2,3,4) 173.6493 -DE/DX = 0.001 ! ! D14 D(11,2,3,13) 47.1046 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -68.8376 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -71.3054 -DE/DX = 0.001 ! ! D17 D(12,2,3,13) 162.1499 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 46.2076 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -67.5512 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) 52.6249 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 173.1934 -DE/DX = -0.0004 ! ! D22 D(13,3,4,5) 59.5352 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) 179.7113 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -59.7202 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) 175.4048 -DE/DX = 0.0002 ! ! D26 D(17,3,4,6) -64.4192 -DE/DX = 0.0002 ! ! D27 D(17,3,4,7) 56.1493 -DE/DX = 0.0002 ! ! D28 D(2,3,13,14) -56.6953 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 63.0692 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) -177.5324 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 175.4949 -DE/DX = -0.0002 ! ! D32 D(4,3,13,15) -64.7406 -DE/DX = -0.0002 ! ! D33 D(4,3,13,16) 54.6578 -DE/DX = -0.0002 ! ! D34 D(17,3,13,14) 59.189 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) 178.9534 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -61.6482 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01193935 RMS(Int)= 0.00788720 Iteration 2 RMS(Cart)= 0.00007942 RMS(Int)= 0.00788704 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00788704 Iteration 1 RMS(Cart)= 0.00800761 RMS(Int)= 0.00528383 Iteration 2 RMS(Cart)= 0.00537051 RMS(Int)= 0.00583812 Iteration 3 RMS(Cart)= 0.00360101 RMS(Int)= 0.00671733 Iteration 4 RMS(Cart)= 0.00241421 RMS(Int)= 0.00745808 Iteration 5 RMS(Cart)= 0.00161841 RMS(Int)= 0.00800338 Iteration 6 RMS(Cart)= 0.00108488 RMS(Int)= 0.00838635 Iteration 7 RMS(Cart)= 0.00072721 RMS(Int)= 0.00864979 Iteration 8 RMS(Cart)= 0.00048745 RMS(Int)= 0.00882913 Iteration 9 RMS(Cart)= 0.00032674 RMS(Int)= 0.00895049 Iteration 10 RMS(Cart)= 0.00021901 RMS(Int)= 0.00903233 Iteration 11 RMS(Cart)= 0.00014680 RMS(Int)= 0.00908740 Iteration 12 RMS(Cart)= 0.00009840 RMS(Int)= 0.00912441 Iteration 13 RMS(Cart)= 0.00006595 RMS(Int)= 0.00914926 Iteration 14 RMS(Cart)= 0.00004421 RMS(Int)= 0.00916594 Iteration 15 RMS(Cart)= 0.00002963 RMS(Int)= 0.00917712 Iteration 16 RMS(Cart)= 0.00001986 RMS(Int)= 0.00918462 Iteration 17 RMS(Cart)= 0.00001331 RMS(Int)= 0.00918965 Iteration 18 RMS(Cart)= 0.00000892 RMS(Int)= 0.00919302 Iteration 19 RMS(Cart)= 0.00000598 RMS(Int)= 0.00919528 Iteration 20 RMS(Cart)= 0.00000401 RMS(Int)= 0.00919680 Iteration 21 RMS(Cart)= 0.00000269 RMS(Int)= 0.00919781 Iteration 22 RMS(Cart)= 0.00000180 RMS(Int)= 0.00919850 Iteration 23 RMS(Cart)= 0.00000121 RMS(Int)= 0.00919895 Iteration 24 RMS(Cart)= 0.00000081 RMS(Int)= 0.00919926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116019 -0.453633 0.194796 2 6 0 0.067547 0.313929 1.512702 3 6 0 1.417787 0.076866 2.220372 4 6 0 2.616334 0.369542 1.317360 5 1 0 2.669540 -0.376399 0.516218 6 1 0 2.540712 1.362104 0.861644 7 1 0 3.548496 0.322947 1.887453 8 1 0 -1.129475 -0.290540 -0.187732 9 1 0 0.583977 -0.114412 -0.575304 10 1 0 0.015089 -1.535043 0.319140 11 1 0 -0.738239 0.017146 2.194166 12 1 0 -0.046583 1.391444 1.347814 13 6 0 1.482695 -1.303085 2.879363 14 1 0 0.658077 -1.442119 3.584565 15 1 0 1.415065 -2.083299 2.110954 16 1 0 2.425439 -1.438000 3.417740 17 17 0 1.514706 1.328208 3.598678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536140 0.000000 3 C 2.595563 1.542772 0.000000 4 C 3.066516 2.556866 1.528923 0.000000 5 H 2.805105 2.870523 2.162516 1.095942 0.000000 6 H 3.286306 2.763891 2.181500 1.094795 1.777164 7 H 4.110576 3.501075 2.170556 1.093665 1.772551 8 H 1.095455 2.165577 3.524557 4.090488 3.864638 9 H 1.094586 2.193158 2.923633 2.819018 2.368465 10 H 1.096402 2.201372 2.860156 3.374961 2.902999 11 H 2.146223 1.096251 2.157012 3.485130 3.818815 12 H 2.176828 1.096016 2.152639 2.852426 3.345765 13 C 3.237955 2.546594 1.530603 2.553953 2.802107 14 H 3.614812 2.779397 2.178416 3.501015 3.820536 15 H 2.944773 2.814323 2.162936 2.844164 2.651489 16 H 4.220824 3.501154 2.178042 2.777633 3.099260 17 Cl 4.173803 2.733921 1.864129 2.708696 3.706870 6 7 8 9 10 6 H 0.000000 7 H 1.774193 0.000000 8 H 4.159651 5.154238 0.000000 9 H 2.841431 3.878766 1.765545 0.000000 10 H 3.881565 4.289137 1.765144 1.772528 0.000000 11 H 3.786297 4.308560 2.433347 3.071730 2.548041 12 H 2.632739 3.789128 2.521830 2.522616 3.102628 13 C 3.506255 2.809876 4.154004 3.762361 2.960137 14 H 4.338465 3.788162 4.330324 4.367242 3.329425 15 H 3.833883 3.223586 3.869448 3.432667 2.339041 16 H 3.793085 2.589203 5.191677 4.592087 3.926898 17 Cl 2.923215 2.841679 4.893765 4.513262 4.604609 11 12 13 14 15 11 H 0.000000 12 H 1.755960 0.000000 13 C 2.673023 3.456128 0.000000 14 H 2.452012 3.678135 1.093908 0.000000 15 H 3.009238 3.846120 1.097160 1.776422 0.000000 16 H 3.690995 4.289667 1.093992 1.775223 1.773403 17 Cl 2.960963 2.740075 2.728029 2.899780 3.723121 16 17 16 H 0.000000 17 Cl 2.917889 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8852713 1.8404333 1.7593964 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.1647883020 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.54D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001623 0.005434 0.003373 Rot= 0.999998 -0.001206 -0.001581 0.000987 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370120803 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840696 0.001319112 -0.000868412 2 6 -0.001411560 -0.000947581 0.001749863 3 6 -0.002086692 0.001055878 -0.000541688 4 6 0.000812851 -0.002829711 0.000284241 5 1 0.000331940 -0.000149475 -0.000479259 6 1 -0.000576297 -0.000329807 0.000471926 7 1 0.000144541 -0.000135596 -0.000197376 8 1 0.000067233 0.000070955 -0.000051963 9 1 0.000046917 -0.000340339 -0.000579863 10 1 0.000014075 0.000486027 0.000440851 11 1 0.000494149 0.001591990 0.002088702 12 1 -0.000203877 -0.000889274 -0.002558543 13 6 0.002841936 0.000455577 -0.001879259 14 1 0.000021512 0.000509211 -0.000259671 15 1 0.000177949 -0.000062767 0.000131929 16 1 0.000058069 -0.000106036 0.000003001 17 17 -0.001573441 0.000301836 0.002245520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841936 RMS 0.001084704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004044693 RMS 0.000967266 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 12 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00267 0.00386 0.00469 0.01660 0.03689 Eigenvalues --- 0.04466 0.05347 0.05480 0.05512 0.05636 Eigenvalues --- 0.05684 0.05756 0.07147 0.07880 0.08190 Eigenvalues --- 0.11236 0.13937 0.14692 0.15116 0.15275 Eigenvalues --- 0.15786 0.16163 0.16427 0.16602 0.16695 Eigenvalues --- 0.17810 0.18236 0.18397 0.25360 0.27581 Eigenvalues --- 0.30256 0.31260 0.32324 0.33623 0.33969 Eigenvalues --- 0.34107 0.34132 0.34257 0.34348 0.34544 Eigenvalues --- 0.34719 0.34755 0.34779 0.351371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.45719364D-04 EMin= 2.67388180D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02779830 RMS(Int)= 0.00042666 Iteration 2 RMS(Cart)= 0.00046109 RMS(Int)= 0.00008406 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008406 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90288 0.00002 0.00000 -0.00007 -0.00007 2.90281 R2 2.07011 -0.00003 0.00000 0.00001 0.00001 2.07012 R3 2.06847 0.00033 0.00000 0.00037 0.00037 2.06884 R4 2.07190 -0.00043 0.00000 -0.00085 -0.00085 2.07105 R5 2.91542 0.00023 0.00000 -0.00319 -0.00319 2.91222 R6 2.07161 0.00050 0.00000 0.00017 0.00017 2.07178 R7 2.07117 -0.00047 0.00000 0.00014 0.00014 2.07131 R8 2.88925 -0.00015 0.00000 -0.00009 -0.00009 2.88916 R9 2.89242 -0.00145 0.00000 -0.00135 -0.00135 2.89107 R10 3.52269 0.00178 0.00000 0.00368 0.00368 3.52637 R11 2.07103 0.00047 0.00000 0.00045 0.00045 2.07148 R12 2.06886 -0.00046 0.00000 -0.00033 -0.00033 2.06853 R13 2.06673 0.00003 0.00000 -0.00002 -0.00002 2.06671 R14 2.06719 -0.00025 0.00000 0.00013 0.00013 2.06731 R15 2.07333 -0.00006 0.00000 -0.00056 -0.00056 2.07278 R16 2.06735 0.00006 0.00000 -0.00017 -0.00017 2.06718 A1 1.91320 0.00001 0.00000 0.00008 0.00008 1.91327 A2 1.95232 0.00100 0.00000 0.00097 0.00097 1.95328 A3 1.96194 -0.00092 0.00000 -0.00059 -0.00059 1.96135 A4 1.87530 -0.00033 0.00000 -0.00067 -0.00067 1.87463 A5 1.87243 0.00029 0.00000 0.00013 0.00013 1.87256 A6 1.88493 -0.00006 0.00000 0.00004 0.00004 1.88497 A7 2.00572 -0.00045 0.00000 0.00014 -0.00006 2.00566 A8 1.88621 0.00204 0.00000 0.03104 0.03111 1.91732 A9 1.92807 -0.00183 0.00000 -0.02946 -0.02942 1.89865 A10 1.89290 -0.00122 0.00000 -0.00301 -0.00323 1.88967 A11 1.88726 0.00155 0.00000 0.00133 0.00109 1.88836 A12 1.85786 -0.00008 0.00000 0.00035 0.00060 1.85846 A13 1.96682 0.00095 0.00000 0.00844 0.00835 1.97517 A14 1.95319 0.00264 0.00000 0.00897 0.00895 1.96213 A15 1.85616 -0.00167 0.00000 -0.00595 -0.00611 1.85005 A16 1.97537 -0.00404 0.00000 -0.03184 -0.03176 1.94361 A17 1.84153 0.00224 0.00000 0.02487 0.02482 1.86635 A18 1.85945 -0.00008 0.00000 -0.00242 -0.00222 1.85723 A19 1.91720 0.00066 0.00000 0.00047 0.00047 1.91767 A20 1.94470 -0.00115 0.00000 -0.00210 -0.00210 1.94260 A21 1.93064 0.00041 0.00000 0.00181 0.00181 1.93245 A22 1.89246 0.00014 0.00000 -0.00021 -0.00021 1.89225 A23 1.88670 -0.00038 0.00000 -0.00082 -0.00082 1.88588 A24 1.89071 0.00032 0.00000 0.00083 0.00084 1.89154 A25 1.93925 -0.00081 0.00000 -0.00011 -0.00011 1.93914 A26 1.91450 0.00033 0.00000 0.00227 0.00227 1.91678 A27 1.93864 0.00020 0.00000 -0.00169 -0.00169 1.93696 A28 1.89088 0.00024 0.00000 0.00068 0.00068 1.89156 A29 1.89303 0.00025 0.00000 -0.00040 -0.00040 1.89262 A30 1.88608 -0.00020 0.00000 -0.00075 -0.00074 1.88533 D1 3.05808 -0.00031 0.00000 0.02705 0.02705 3.08513 D2 0.94187 0.00005 0.00000 0.00781 0.00767 0.94954 D3 -1.08420 -0.00003 0.00000 0.00561 0.00575 -1.07845 D4 -1.14686 -0.00009 0.00000 0.02687 0.02688 -1.11998 D5 3.02011 0.00027 0.00000 0.00764 0.00749 3.02761 D6 0.99404 0.00019 0.00000 0.00544 0.00558 0.99962 D7 0.97732 -0.00010 0.00000 0.02721 0.02721 1.00453 D8 -1.13889 0.00026 0.00000 0.00797 0.00783 -1.13107 D9 3.11822 0.00018 0.00000 0.00577 0.00591 3.12413 D10 0.95993 -0.00195 0.00000 0.00000 0.00001 0.95994 D11 -1.28988 0.00054 0.00000 0.02900 0.02903 -1.26085 D12 2.96941 0.00024 0.00000 0.03073 0.03067 3.00009 D13 3.07249 -0.00053 0.00000 0.03790 0.03788 3.11037 D14 0.82267 0.00196 0.00000 0.06689 0.06690 0.88958 D15 -1.20121 0.00166 0.00000 0.06862 0.06854 -1.13267 D16 -1.20274 -0.00045 0.00000 0.03745 0.03748 -1.16526 D17 2.83063 0.00204 0.00000 0.06644 0.06650 2.89714 D18 0.80675 0.00174 0.00000 0.06817 0.06814 0.87489 D19 -1.19412 -0.00025 0.00000 0.00963 0.00970 -1.18442 D20 0.90338 -0.00037 0.00000 0.00833 0.00840 0.91177 D21 3.00768 -0.00046 0.00000 0.00922 0.00928 3.01696 D22 1.04415 0.00074 0.00000 0.00182 0.00192 1.04606 D23 -3.14155 0.00062 0.00000 0.00052 0.00062 -3.14093 D24 -1.03724 0.00054 0.00000 0.00140 0.00150 -1.03575 D25 3.07078 -0.00007 0.00000 -0.00238 -0.00255 3.06823 D26 -1.11491 -0.00019 0.00000 -0.00368 -0.00384 -1.11876 D27 0.98939 -0.00028 0.00000 -0.00280 -0.00296 0.98642 D28 -0.98444 0.00026 0.00000 0.01203 0.01206 -0.97237 D29 1.10583 0.00026 0.00000 0.01429 0.01432 1.12015 D30 -3.09344 0.00035 0.00000 0.01377 0.01380 -3.07964 D31 3.05344 0.00011 0.00000 0.01983 0.01988 3.07332 D32 -1.13947 0.00011 0.00000 0.02209 0.02213 -1.11734 D33 0.94444 0.00020 0.00000 0.02157 0.02161 0.96605 D34 1.03745 -0.00040 0.00000 0.00817 0.00810 1.04555 D35 3.12772 -0.00040 0.00000 0.01043 0.01035 3.13808 D36 -1.07155 -0.00031 0.00000 0.00991 0.00983 -1.06172 Item Value Threshold Converged? Maximum Force 0.003187 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.093580 0.001800 NO RMS Displacement 0.027797 0.001200 NO Predicted change in Energy=-4.361011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125732 -0.459078 0.203220 2 6 0 0.060404 0.319528 1.514226 3 6 0 1.409076 0.085746 2.222296 4 6 0 2.615554 0.364652 1.325589 5 1 0 2.665669 -0.382663 0.525203 6 1 0 2.550331 1.357125 0.868496 7 1 0 3.545028 0.309670 1.899291 8 1 0 -1.129682 -0.275041 -0.194582 9 1 0 0.592131 -0.147633 -0.562430 10 1 0 -0.023968 -1.541348 0.342665 11 1 0 -0.744018 0.066666 2.214889 12 1 0 -0.034996 1.391199 1.304865 13 6 0 1.499355 -1.300764 2.862605 14 1 0 0.670361 -1.469015 3.556320 15 1 0 1.461383 -2.072980 2.084560 16 1 0 2.438613 -1.418590 3.410814 17 17 0 1.475639 1.318182 3.621904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536102 0.000000 3 C 2.594058 1.541081 0.000000 4 C 3.074556 2.562501 1.528876 0.000000 5 H 2.810949 2.873786 2.162998 1.096179 0.000000 6 H 3.301894 2.773682 2.179826 1.094619 1.777081 7 H 4.116080 3.505849 2.171812 1.093654 1.772206 8 H 1.095459 2.165604 3.523742 4.092300 3.864500 9 H 1.094781 2.193963 2.911454 2.814479 2.353242 10 H 1.095951 2.200575 2.869505 3.400889 2.934283 11 H 2.169216 1.096341 2.153191 3.488034 3.831828 12 H 2.155314 1.096089 2.152029 2.842472 3.323861 13 C 3.228261 2.552263 1.529887 2.526248 2.768871 14 H 3.591241 2.782279 2.177751 3.481705 3.788018 15 H 2.943307 2.830568 2.163748 2.801820 2.595972 16 H 4.217249 3.503423 2.176132 2.749441 3.074321 17 Cl 4.172582 2.728096 1.866074 2.735268 3.728083 6 7 8 9 10 6 H 0.000000 7 H 1.774576 0.000000 8 H 4.163724 5.155492 0.000000 9 H 2.854189 3.871537 1.765272 0.000000 10 H 3.912117 4.311274 1.764871 1.772347 0.000000 11 H 3.785604 4.307502 2.463950 3.089453 2.570876 12 H 2.622117 3.786769 2.494600 2.499617 3.086386 13 C 3.485024 2.776013 4.160569 3.726075 2.954402 14 H 4.329636 3.764728 4.328393 4.326231 3.288602 15 H 3.798715 3.170634 3.891104 3.386609 2.350128 16 H 3.765694 2.548674 5.199934 4.561962 3.936104 17 Cl 2.955966 2.875215 4.887906 4.520825 4.602080 11 12 13 14 15 11 H 0.000000 12 H 1.756486 0.000000 13 C 2.705942 3.468061 0.000000 14 H 2.481576 3.707748 1.093974 0.000000 15 H 3.075527 3.853260 1.096865 1.776673 0.000000 16 H 3.710170 4.295192 1.093902 1.774945 1.772612 17 Cl 2.910818 2.766952 2.726898 2.901937 3.723387 16 17 16 H 0.000000 17 Cl 2.908916 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8726173 1.8489875 1.7508980 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0667048276 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.53D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004001 0.002907 0.001923 Rot= 0.999988 -0.002821 0.001850 -0.003497 Ang= -0.56 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370554749 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584918 -0.001056226 0.000707219 2 6 0.000615919 0.001981230 -0.000874479 3 6 -0.000157493 -0.002259702 -0.000175225 4 6 -0.000017976 0.001346189 0.000462954 5 1 -0.000041380 0.000008879 0.000005468 6 1 0.000021677 0.000002993 0.000024936 7 1 0.000000468 -0.000008156 0.000016879 8 1 0.000023287 0.000021040 -0.000013751 9 1 0.000009779 -0.000036812 -0.000027690 10 1 -0.000011950 0.000000574 0.000056993 11 1 -0.000002959 0.000043459 -0.000029613 12 1 -0.000003322 -0.000038072 -0.000067233 13 6 0.000078074 0.000002536 -0.000041061 14 1 -0.000012897 -0.000019935 -0.000023238 15 1 0.000000878 -0.000003284 -0.000045187 16 1 0.000000743 0.000016714 0.000017085 17 17 0.000082072 -0.000001426 0.000005941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259702 RMS 0.000528649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256105 RMS 0.000245149 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 12 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.34D-04 DEPred=-4.36D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.2810D+00 5.3238D-01 Trust test= 9.95D-01 RLast= 1.77D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00386 0.00469 0.01660 0.03728 Eigenvalues --- 0.04436 0.05345 0.05482 0.05520 0.05632 Eigenvalues --- 0.05677 0.05751 0.07107 0.07894 0.08237 Eigenvalues --- 0.11247 0.13940 0.14731 0.15124 0.15284 Eigenvalues --- 0.15780 0.16168 0.16426 0.16603 0.16689 Eigenvalues --- 0.17816 0.18175 0.18466 0.25272 0.27579 Eigenvalues --- 0.30282 0.31254 0.32327 0.33622 0.33973 Eigenvalues --- 0.34107 0.34134 0.34258 0.34348 0.34545 Eigenvalues --- 0.34721 0.34757 0.34786 0.351281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.73437033D-06 EMin= 2.67148164D-03 Quartic linear search produced a step of 0.02493. Iteration 1 RMS(Cart)= 0.00325662 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90281 -0.00001 -0.00000 -0.00009 -0.00009 2.90272 R2 2.07012 -0.00001 0.00000 -0.00003 -0.00003 2.07008 R3 2.06884 0.00002 0.00001 -0.00002 -0.00001 2.06883 R4 2.07105 0.00000 -0.00002 0.00004 0.00002 2.07107 R5 2.91222 0.00021 -0.00008 0.00082 0.00074 2.91296 R6 2.07178 -0.00003 0.00000 -0.00014 -0.00013 2.07165 R7 2.07131 -0.00002 0.00000 0.00005 0.00005 2.07136 R8 2.88916 -0.00008 -0.00000 -0.00012 -0.00012 2.88904 R9 2.89107 -0.00003 -0.00003 0.00009 0.00006 2.89113 R10 3.52637 0.00001 0.00009 -0.00086 -0.00077 3.52560 R11 2.07148 -0.00001 0.00001 -0.00012 -0.00011 2.07137 R12 2.06853 -0.00001 -0.00001 0.00001 0.00000 2.06853 R13 2.06671 0.00001 -0.00000 0.00004 0.00003 2.06674 R14 2.06731 -0.00000 0.00000 0.00004 0.00004 2.06736 R15 2.07278 0.00003 -0.00001 0.00009 0.00007 2.07285 R16 2.06718 0.00001 -0.00000 0.00003 0.00003 2.06720 A1 1.91327 0.00001 0.00000 -0.00015 -0.00015 1.91313 A2 1.95328 0.00007 0.00002 0.00048 0.00050 1.95379 A3 1.96135 -0.00009 -0.00001 -0.00056 -0.00057 1.96078 A4 1.87463 -0.00003 -0.00002 -0.00011 -0.00013 1.87450 A5 1.87256 0.00003 0.00000 0.00015 0.00015 1.87271 A6 1.88497 0.00001 0.00000 0.00020 0.00020 1.88517 A7 2.00566 -0.00004 -0.00000 0.00017 0.00016 2.00582 A8 1.91732 -0.00052 0.00078 -0.00033 0.00045 1.91776 A9 1.89865 0.00051 -0.00073 -0.00019 -0.00092 1.89773 A10 1.88967 0.00008 -0.00008 0.00071 0.00063 1.89030 A11 1.88836 0.00000 0.00003 -0.00036 -0.00034 1.88802 A12 1.85846 -0.00001 0.00001 -0.00002 0.00000 1.85846 A13 1.97517 -0.00013 0.00021 -0.00002 0.00019 1.97536 A14 1.96213 -0.00004 0.00022 -0.00062 -0.00040 1.96174 A15 1.85005 0.00006 -0.00015 0.00110 0.00094 1.85099 A16 1.94361 0.00048 -0.00079 -0.00054 -0.00133 1.94228 A17 1.86635 -0.00046 0.00062 -0.00044 0.00018 1.86653 A18 1.85723 0.00005 -0.00006 0.00068 0.00063 1.85785 A19 1.91767 -0.00004 0.00001 -0.00015 -0.00014 1.91753 A20 1.94260 0.00002 -0.00005 0.00029 0.00024 1.94284 A21 1.93245 -0.00002 0.00005 -0.00031 -0.00027 1.93218 A22 1.89225 0.00001 -0.00001 0.00016 0.00016 1.89241 A23 1.88588 0.00003 -0.00002 0.00015 0.00013 1.88601 A24 1.89154 -0.00000 0.00002 -0.00013 -0.00011 1.89143 A25 1.93914 0.00002 -0.00000 0.00033 0.00033 1.93947 A26 1.91678 -0.00005 0.00006 -0.00042 -0.00036 1.91641 A27 1.93696 -0.00001 -0.00004 0.00005 0.00001 1.93697 A28 1.89156 0.00000 0.00002 -0.00014 -0.00012 1.89144 A29 1.89262 0.00000 -0.00001 0.00002 0.00001 1.89263 A30 1.88533 0.00003 -0.00002 0.00016 0.00014 1.88547 D1 3.08513 -0.00023 0.00067 0.00616 0.00683 3.09197 D2 0.94954 0.00011 0.00019 0.00535 0.00554 0.95508 D3 -1.07845 0.00013 0.00014 0.00566 0.00581 -1.07264 D4 -1.11998 -0.00021 0.00067 0.00622 0.00689 -1.11309 D5 3.02761 0.00013 0.00019 0.00542 0.00560 3.03321 D6 0.99962 0.00015 0.00014 0.00573 0.00587 1.00549 D7 1.00453 -0.00021 0.00068 0.00643 0.00711 1.01164 D8 -1.13107 0.00013 0.00020 0.00562 0.00581 -1.12525 D9 3.12413 0.00014 0.00015 0.00594 0.00609 3.13022 D10 0.95994 0.00126 0.00000 0.00000 -0.00000 0.95993 D11 -1.26085 0.00073 0.00072 0.00129 0.00201 -1.25884 D12 3.00009 0.00066 0.00076 0.00014 0.00090 3.00099 D13 3.11037 0.00060 0.00094 0.00024 0.00118 3.11155 D14 0.88958 0.00008 0.00167 0.00153 0.00319 0.89277 D15 -1.13267 0.00001 0.00171 0.00038 0.00209 -1.13058 D16 -1.16526 0.00063 0.00093 0.00040 0.00133 -1.16393 D17 2.89714 0.00011 0.00166 0.00168 0.00334 2.90048 D18 0.87489 0.00004 0.00170 0.00054 0.00224 0.87713 D19 -1.18442 -0.00017 0.00024 0.00302 0.00326 -1.18116 D20 0.91177 -0.00016 0.00021 0.00331 0.00352 0.91530 D21 3.01696 -0.00017 0.00023 0.00313 0.00336 3.02032 D22 1.04606 0.00008 0.00005 0.00170 0.00175 1.04781 D23 -3.14093 0.00008 0.00002 0.00199 0.00201 -3.13892 D24 -1.03575 0.00008 0.00004 0.00181 0.00185 -1.03390 D25 3.06823 0.00013 -0.00006 0.00197 0.00190 3.07013 D26 -1.11876 0.00013 -0.00010 0.00226 0.00216 -1.11660 D27 0.98642 0.00013 -0.00007 0.00208 0.00200 0.98842 D28 -0.97237 0.00006 0.00030 0.00252 0.00282 -0.96955 D29 1.12015 0.00005 0.00036 0.00228 0.00264 1.12280 D30 -3.07964 0.00005 0.00034 0.00224 0.00258 -3.07706 D31 3.07332 -0.00013 0.00050 0.00351 0.00400 3.07732 D32 -1.11734 -0.00015 0.00055 0.00327 0.00382 -1.11352 D33 0.96605 -0.00015 0.00054 0.00322 0.00376 0.96981 D34 1.04555 0.00014 0.00020 0.00392 0.00412 1.04967 D35 3.13808 0.00012 0.00026 0.00368 0.00394 -3.14117 D36 -1.06172 0.00012 0.00025 0.00364 0.00388 -1.05784 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.013671 0.001800 NO RMS Displacement 0.003256 0.001200 NO Predicted change in Energy=-1.618819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126431 -0.460173 0.204114 2 6 0 0.059749 0.319407 1.514479 3 6 0 1.408961 0.086717 2.222733 4 6 0 2.615324 0.365384 1.325904 5 1 0 2.663735 -0.380593 0.524246 6 1 0 2.551719 1.358838 0.870717 7 1 0 3.544895 0.307793 1.899228 8 1 0 -1.128094 -0.271176 -0.197064 9 1 0 0.595395 -0.154247 -0.560026 10 1 0 -0.031202 -1.542703 0.346203 11 1 0 -0.744897 0.068069 2.215324 12 1 0 -0.035214 1.390771 1.303221 13 6 0 1.500470 -1.300456 2.861506 14 1 0 0.669969 -1.471780 3.552698 15 1 0 1.466229 -2.071484 2.082056 16 1 0 2.438523 -1.417019 3.412072 17 17 0 1.476018 1.318309 3.622518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536055 0.000000 3 C 2.594483 1.541473 0.000000 4 C 3.075252 2.562935 1.528813 0.000000 5 H 2.809599 2.872508 2.162798 1.096121 0.000000 6 H 3.305397 2.775745 2.179939 1.094619 1.777135 7 H 4.116044 3.506338 2.171577 1.093672 1.772257 8 H 1.095442 2.165442 3.524224 4.091188 3.861377 9 H 1.094775 2.194273 2.909244 2.811915 2.346255 10 H 1.095961 2.200135 2.872359 3.406569 2.940219 11 H 2.169448 1.096271 2.153951 3.488631 3.831425 12 H 2.154612 1.096115 2.152138 2.842056 3.320972 13 C 3.227168 2.552276 1.529919 2.525073 2.768053 14 H 3.587564 2.781197 2.178034 3.481119 3.786465 15 H 2.942712 2.831376 2.163539 2.798304 2.592278 16 H 4.217290 3.503512 2.176177 2.749602 3.076433 17 Cl 4.173287 2.729002 1.865667 2.735054 3.727765 6 7 8 9 10 6 H 0.000000 7 H 1.774522 0.000000 8 H 4.163907 5.154267 0.000000 9 H 2.857211 3.867941 1.765171 0.000000 10 H 3.919890 4.315634 1.764963 1.772480 0.000000 11 H 3.787048 4.308097 2.466078 3.090044 2.568572 12 H 2.623033 3.787511 2.491447 2.501287 3.085640 13 C 3.484280 2.773467 4.162165 3.720193 2.954903 14 H 4.329712 3.763781 4.328417 4.319254 3.283029 15 H 3.796411 3.164686 3.894356 3.378572 2.352678 16 H 3.765193 2.547103 5.201882 4.557332 3.938894 17 Cl 2.954858 2.875956 4.888463 4.520796 4.603406 11 12 13 14 15 11 H 0.000000 12 H 1.756452 0.000000 13 C 2.707782 3.468325 0.000000 14 H 2.482247 3.708319 1.093997 0.000000 15 H 3.079696 3.853327 1.096905 1.776644 0.000000 16 H 3.711045 4.295382 1.093916 1.774981 1.772744 17 Cl 2.911315 2.769153 2.727208 2.905028 3.723415 16 17 16 H 0.000000 17 Cl 2.907356 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8738342 1.8487464 1.7503761 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0613997712 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.53D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000707 0.000047 0.000915 Rot= 1.000000 -0.000040 -0.000109 -0.000104 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370556515 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619613 -0.001181825 0.000794948 2 6 0.000873574 0.002259403 -0.000941152 3 6 -0.000262993 -0.002511965 -0.000308300 4 6 -0.000003515 0.001466644 0.000459100 5 1 -0.000004419 0.000004602 -0.000004067 6 1 0.000009166 -0.000001126 0.000005217 7 1 0.000001182 -0.000001162 0.000002859 8 1 0.000000594 -0.000003095 -0.000002762 9 1 -0.000000544 -0.000011438 -0.000004969 10 1 0.000000179 -0.000005423 -0.000004146 11 1 0.000000156 -0.000005056 -0.000004919 12 1 0.000001243 -0.000004912 0.000008182 13 6 0.000010326 -0.000015710 0.000018556 14 1 -0.000005107 -0.000001907 -0.000003969 15 1 0.000000488 0.000005046 -0.000009169 16 1 -0.000007173 0.000007267 -0.000003108 17 17 0.000006457 0.000000657 -0.000002300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511965 RMS 0.000594154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352988 RMS 0.000260217 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 12 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-06 DEPred=-1.62D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.2810D+00 7.1177D-02 Trust test= 1.09D+00 RLast= 2.37D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00363 0.00460 0.01688 0.03698 Eigenvalues --- 0.04426 0.05343 0.05480 0.05514 0.05632 Eigenvalues --- 0.05677 0.05750 0.07106 0.07883 0.08229 Eigenvalues --- 0.11234 0.13955 0.14716 0.15119 0.15250 Eigenvalues --- 0.15828 0.16148 0.16419 0.16603 0.16691 Eigenvalues --- 0.17812 0.18096 0.18450 0.25512 0.27553 Eigenvalues --- 0.30276 0.31257 0.32291 0.33620 0.33970 Eigenvalues --- 0.34106 0.34134 0.34251 0.34352 0.34545 Eigenvalues --- 0.34727 0.34765 0.34786 0.351361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.50723313D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12817 -0.12817 Iteration 1 RMS(Cart)= 0.00047472 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90272 0.00002 -0.00001 0.00006 0.00005 2.90277 R2 2.07008 0.00000 -0.00000 0.00000 -0.00000 2.07008 R3 2.06883 0.00000 -0.00000 -0.00000 -0.00000 2.06882 R4 2.07107 0.00000 0.00000 0.00001 0.00002 2.07108 R5 2.91296 0.00001 0.00010 -0.00005 0.00004 2.91301 R6 2.07165 -0.00000 -0.00002 0.00001 -0.00001 2.07164 R7 2.07136 -0.00001 0.00001 -0.00002 -0.00001 2.07135 R8 2.88904 -0.00000 -0.00002 0.00000 -0.00001 2.88903 R9 2.89113 0.00001 0.00001 0.00004 0.00005 2.89117 R10 3.52560 -0.00000 -0.00010 0.00001 -0.00009 3.52551 R11 2.07137 -0.00000 -0.00001 0.00000 -0.00001 2.07136 R12 2.06853 -0.00000 0.00000 -0.00001 -0.00001 2.06852 R13 2.06674 0.00000 0.00000 0.00001 0.00002 2.06676 R14 2.06736 0.00000 0.00001 -0.00000 0.00000 2.06736 R15 2.07285 0.00000 0.00001 -0.00000 0.00001 2.07286 R16 2.06720 -0.00001 0.00000 -0.00003 -0.00003 2.06717 A1 1.91313 0.00000 -0.00002 0.00003 0.00001 1.91314 A2 1.95379 0.00001 0.00006 0.00006 0.00012 1.95391 A3 1.96078 0.00000 -0.00007 0.00007 -0.00001 1.96077 A4 1.87450 -0.00001 -0.00002 -0.00001 -0.00002 1.87448 A5 1.87271 -0.00000 0.00002 -0.00006 -0.00004 1.87267 A6 1.88517 -0.00001 0.00003 -0.00009 -0.00007 1.88510 A7 2.00582 -0.00000 0.00002 -0.00002 0.00000 2.00583 A8 1.91776 -0.00056 0.00006 -0.00012 -0.00006 1.91770 A9 1.89773 0.00056 -0.00012 0.00018 0.00007 1.89780 A10 1.89030 0.00003 0.00008 -0.00008 0.00000 1.89030 A11 1.88802 -0.00002 -0.00004 0.00003 -0.00001 1.88800 A12 1.85846 -0.00000 0.00000 0.00000 0.00000 1.85846 A13 1.97536 -0.00017 0.00002 -0.00000 0.00002 1.97538 A14 1.96174 -0.00004 -0.00005 -0.00006 -0.00011 1.96163 A15 1.85099 0.00000 0.00012 0.00000 0.00012 1.85111 A16 1.94228 0.00059 -0.00017 0.00008 -0.00009 1.94219 A17 1.86653 -0.00045 0.00002 -0.00001 0.00001 1.86654 A18 1.85785 0.00002 0.00008 -0.00002 0.00006 1.85792 A19 1.91753 -0.00000 -0.00002 0.00005 0.00003 1.91756 A20 1.94284 0.00001 0.00003 0.00001 0.00004 1.94288 A21 1.93218 -0.00001 -0.00003 -0.00002 -0.00005 1.93213 A22 1.89241 -0.00000 0.00002 -0.00001 0.00001 1.89242 A23 1.88601 0.00000 0.00002 -0.00001 0.00001 1.88602 A24 1.89143 -0.00000 -0.00001 -0.00003 -0.00004 1.89139 A25 1.93947 0.00000 0.00004 -0.00003 0.00002 1.93948 A26 1.91641 -0.00001 -0.00005 -0.00007 -0.00012 1.91629 A27 1.93697 -0.00000 0.00000 -0.00000 -0.00000 1.93696 A28 1.89144 0.00000 -0.00002 0.00002 0.00001 1.89145 A29 1.89263 0.00000 0.00000 0.00005 0.00005 1.89268 A30 1.88547 0.00001 0.00002 0.00003 0.00005 1.88552 D1 3.09197 -0.00027 0.00088 -0.00042 0.00045 3.09242 D2 0.95508 0.00014 0.00071 -0.00022 0.00049 0.95557 D3 -1.07264 0.00013 0.00074 -0.00026 0.00049 -1.07215 D4 -1.11309 -0.00026 0.00088 -0.00038 0.00051 -1.11258 D5 3.03321 0.00014 0.00072 -0.00017 0.00055 3.03376 D6 1.00549 0.00013 0.00075 -0.00021 0.00054 1.00603 D7 1.01164 -0.00026 0.00091 -0.00041 0.00051 1.01215 D8 -1.12525 0.00014 0.00075 -0.00020 0.00055 -1.12471 D9 3.13022 0.00013 0.00078 -0.00024 0.00054 3.13076 D10 0.95993 0.00135 -0.00000 0.00000 -0.00000 0.95993 D11 -1.25884 0.00072 0.00026 -0.00006 0.00019 -1.25865 D12 3.00099 0.00071 0.00012 -0.00002 0.00010 3.00109 D13 3.11155 0.00064 0.00015 -0.00023 -0.00008 3.11147 D14 0.89277 0.00001 0.00041 -0.00029 0.00012 0.89289 D15 -1.13058 0.00000 0.00027 -0.00024 0.00002 -1.13056 D16 -1.16393 0.00064 0.00017 -0.00025 -0.00008 -1.16400 D17 2.90048 0.00001 0.00043 -0.00031 0.00011 2.90060 D18 0.87713 0.00000 0.00029 -0.00027 0.00002 0.87715 D19 -1.18116 -0.00022 0.00042 0.00058 0.00100 -1.18016 D20 0.91530 -0.00022 0.00045 0.00061 0.00106 0.91636 D21 3.02032 -0.00022 0.00043 0.00057 0.00100 3.02132 D22 1.04781 0.00008 0.00022 0.00058 0.00080 1.04861 D23 -3.13892 0.00008 0.00026 0.00060 0.00086 -3.13806 D24 -1.03390 0.00008 0.00024 0.00057 0.00080 -1.03310 D25 3.07013 0.00015 0.00024 0.00059 0.00083 3.07097 D26 -1.11660 0.00015 0.00028 0.00062 0.00089 -1.11571 D27 0.98842 0.00015 0.00026 0.00058 0.00083 0.98926 D28 -0.96955 0.00008 0.00036 0.00028 0.00064 -0.96891 D29 1.12280 0.00008 0.00034 0.00024 0.00058 1.12338 D30 -3.07706 0.00008 0.00033 0.00023 0.00056 -3.07649 D31 3.07732 -0.00015 0.00051 0.00026 0.00077 3.07809 D32 -1.11352 -0.00015 0.00049 0.00022 0.00071 -1.11281 D33 0.96981 -0.00015 0.00048 0.00021 0.00069 0.97050 D34 1.04967 0.00008 0.00053 0.00024 0.00077 1.05044 D35 -3.14117 0.00007 0.00050 0.00021 0.00071 -3.14046 D36 -1.05784 0.00007 0.00050 0.00020 0.00069 -1.05715 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001552 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-3.186752D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,10) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5415 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5288 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5299 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8657 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0946 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.094 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0969 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6141 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9437 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.3443 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4011 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2984 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0123 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9252 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.8797 -DE/DX = -0.0006 ! ! A9 A(1,2,12) 108.7322 -DE/DX = 0.0006 ! ! A10 A(3,2,11) 108.3061 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1755 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.482 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1799 -DE/DX = -0.0002 ! ! A14 A(2,3,13) 112.3992 -DE/DX = 0.0 ! ! A15 A(2,3,17) 106.0539 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.2844 -DE/DX = 0.0006 ! ! A17 A(4,3,17) 106.9443 -DE/DX = -0.0005 ! ! A18 A(13,3,17) 106.4472 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8665 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3165 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7059 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4272 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0602 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3711 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1234 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.8023 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.98 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3716 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4397 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0295 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.1566 -DE/DX = -0.0003 ! ! D2 D(8,1,2,11) 54.7218 -DE/DX = 0.0001 ! ! D3 D(8,1,2,12) -61.4578 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -63.7751 -DE/DX = -0.0003 ! ! D5 D(9,1,2,11) 173.79 -DE/DX = 0.0001 ! ! D6 D(9,1,2,12) 57.6104 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 57.9627 -DE/DX = -0.0003 ! ! D8 D(10,1,2,11) -64.4721 -DE/DX = 0.0001 ! ! D9 D(10,1,2,12) 179.3483 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 55.0002 -DE/DX = 0.0014 ! ! D11 D(1,2,3,13) -72.1263 -DE/DX = 0.0007 ! ! D12 D(1,2,3,17) 171.9441 -DE/DX = 0.0007 ! ! D13 D(11,2,3,4) 178.2785 -DE/DX = 0.0006 ! ! D14 D(11,2,3,13) 51.152 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -64.7776 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -66.688 -DE/DX = 0.0006 ! ! D17 D(12,2,3,13) 166.1855 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 50.2558 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -67.6754 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) 52.4426 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 173.0514 -DE/DX = -0.0002 ! ! D22 D(13,3,4,5) 60.0351 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) -179.8469 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -59.2381 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) 175.9056 -DE/DX = 0.0002 ! ! D26 D(17,3,4,6) -63.9765 -DE/DX = 0.0002 ! ! D27 D(17,3,4,7) 56.6323 -DE/DX = 0.0002 ! ! D28 D(2,3,13,14) -55.5511 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 64.3315 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) -176.3024 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 176.3174 -DE/DX = -0.0001 ! ! D32 D(4,3,13,15) -63.8 -DE/DX = -0.0001 ! ! D33 D(4,3,13,16) 55.5661 -DE/DX = -0.0001 ! ! D34 D(17,3,13,14) 60.1416 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) -179.9759 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -60.6098 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01192806 RMS(Int)= 0.00788939 Iteration 2 RMS(Cart)= 0.00007924 RMS(Int)= 0.00788923 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00788923 Iteration 1 RMS(Cart)= 0.00800359 RMS(Int)= 0.00528856 Iteration 2 RMS(Cart)= 0.00537039 RMS(Int)= 0.00584309 Iteration 3 RMS(Cart)= 0.00360287 RMS(Int)= 0.00672326 Iteration 4 RMS(Cart)= 0.00241685 RMS(Int)= 0.00746536 Iteration 5 RMS(Cart)= 0.00162117 RMS(Int)= 0.00801204 Iteration 6 RMS(Cart)= 0.00108741 RMS(Int)= 0.00839624 Iteration 7 RMS(Cart)= 0.00072937 RMS(Int)= 0.00866072 Iteration 8 RMS(Cart)= 0.00048921 RMS(Int)= 0.00884087 Iteration 9 RMS(Cart)= 0.00032813 RMS(Int)= 0.00896287 Iteration 10 RMS(Cart)= 0.00022009 RMS(Int)= 0.00904520 Iteration 11 RMS(Cart)= 0.00014762 RMS(Int)= 0.00910063 Iteration 12 RMS(Cart)= 0.00009901 RMS(Int)= 0.00913791 Iteration 13 RMS(Cart)= 0.00006641 RMS(Int)= 0.00916296 Iteration 14 RMS(Cart)= 0.00004454 RMS(Int)= 0.00917978 Iteration 15 RMS(Cart)= 0.00002987 RMS(Int)= 0.00919107 Iteration 16 RMS(Cart)= 0.00002004 RMS(Int)= 0.00919864 Iteration 17 RMS(Cart)= 0.00001344 RMS(Int)= 0.00920373 Iteration 18 RMS(Cart)= 0.00000901 RMS(Int)= 0.00920714 Iteration 19 RMS(Cart)= 0.00000605 RMS(Int)= 0.00920942 Iteration 20 RMS(Cart)= 0.00000406 RMS(Int)= 0.00921096 Iteration 21 RMS(Cart)= 0.00000272 RMS(Int)= 0.00921199 Iteration 22 RMS(Cart)= 0.00000182 RMS(Int)= 0.00921268 Iteration 23 RMS(Cart)= 0.00000122 RMS(Int)= 0.00921314 Iteration 24 RMS(Cart)= 0.00000082 RMS(Int)= 0.00921345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137234 -0.486758 0.219087 2 6 0 0.079971 0.333107 1.499903 3 6 0 1.421252 0.076821 2.215133 4 6 0 2.626836 0.399244 1.331930 5 1 0 2.689773 -0.322618 0.509417 6 1 0 2.550074 1.404341 0.905125 7 1 0 3.554866 0.339195 1.907512 8 1 0 -1.138513 -0.288898 -0.178769 9 1 0 0.583345 -0.223967 -0.562210 10 1 0 -0.064948 -1.565732 0.397697 11 1 0 -0.733483 0.092637 2.194373 12 1 0 0.004446 1.406699 1.292090 13 6 0 1.484464 -1.314726 2.847907 14 1 0 0.643248 -1.477071 3.528247 15 1 0 1.448088 -2.081231 2.064097 16 1 0 2.414032 -1.447989 3.408983 17 17 0 1.498932 1.302601 3.619407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536179 0.000000 3 C 2.594359 1.541516 0.000000 4 C 3.108618 2.553255 1.528869 0.000000 5 H 2.846613 2.867422 2.162907 1.096163 0.000000 6 H 3.356862 2.757301 2.180062 1.094657 1.777213 7 H 4.143016 3.498725 2.171585 1.093682 1.772301 8 H 1.095445 2.165533 3.523764 4.115047 3.889796 9 H 1.094860 2.194545 2.916539 2.855174 2.365408 10 H 1.096044 2.200330 2.865283 3.461160 3.024286 11 H 2.143120 1.096276 2.154892 3.482752 3.837994 12 H 2.180960 1.096125 2.151260 2.809534 3.288479 13 C 3.197832 2.550504 1.529968 2.557517 2.811688 14 H 3.541244 2.776366 2.178104 3.504139 3.825489 15 H 2.908548 2.831800 2.163498 2.842230 2.655473 16 H 4.196231 3.502104 2.176221 2.787778 3.122496 17 Cl 4.176244 2.728675 1.865625 2.705692 3.705601 6 7 8 9 10 6 H 0.000000 7 H 1.774521 0.000000 8 H 4.200899 5.174445 0.000000 9 H 2.944908 3.904692 1.765230 0.000000 10 H 3.989631 4.360200 1.764982 1.772580 0.000000 11 H 3.763571 4.304999 2.437503 3.071323 2.534792 12 H 2.574872 3.758163 2.518895 2.536262 3.104851 13 C 3.507599 2.811825 4.134381 3.691974 2.909848 14 H 4.338120 3.795144 4.281168 4.278516 3.210879 15 H 3.834945 3.212708 3.864377 3.330870 2.309092 16 H 3.797842 2.598066 5.180351 4.540928 3.902185 17 Cl 2.912486 2.843519 4.890309 4.544737 4.588297 11 12 13 14 15 11 H 0.000000 12 H 1.756534 0.000000 13 C 2.706855 3.466580 0.000000 14 H 2.477618 3.704672 1.094012 0.000000 15 H 3.082520 3.853019 1.096911 1.776658 0.000000 16 H 3.708862 4.293785 1.093920 1.775033 1.772784 17 Cl 2.911771 2.767802 2.728703 2.909825 3.724500 16 17 16 H 0.000000 17 Cl 2.906447 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8877654 1.8396208 1.7603263 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.1869511026 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001415 0.004253 0.002153 Rot= 0.999998 -0.001103 -0.001545 0.000860 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370372935 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001203356 0.001889447 -0.001447160 2 6 -0.002024699 -0.002191062 0.002346698 3 6 -0.001946706 0.002589696 -0.000281784 4 6 0.000905606 -0.003649370 -0.000077320 5 1 0.000301703 -0.000138229 -0.000513380 6 1 -0.000535565 -0.000364996 0.000475932 7 1 0.000150755 -0.000136418 -0.000203733 8 1 0.000066919 0.000078384 -0.000068468 9 1 0.000067114 -0.000380438 -0.000557518 10 1 -0.000004845 0.000531869 0.000418756 11 1 0.000548654 0.001663131 0.002013995 12 1 -0.000293187 -0.001008280 -0.002494562 13 6 0.002892991 0.000506026 -0.001800519 14 1 0.000005330 0.000503748 -0.000252988 15 1 0.000187874 -0.000055493 0.000135628 16 1 0.000047981 -0.000097371 0.000009355 17 17 -0.001573282 0.000259355 0.002297069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003649370 RMS 0.001274157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004426537 RMS 0.001037315 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 13 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00264 0.00363 0.00460 0.01694 0.03654 Eigenvalues --- 0.04456 0.05343 0.05483 0.05513 0.05632 Eigenvalues --- 0.05677 0.05751 0.07212 0.07875 0.08172 Eigenvalues --- 0.11267 0.13933 0.14676 0.15109 0.15246 Eigenvalues --- 0.15833 0.16140 0.16419 0.16601 0.16694 Eigenvalues --- 0.17805 0.18189 0.18436 0.25521 0.27555 Eigenvalues --- 0.30261 0.31259 0.32261 0.33621 0.33970 Eigenvalues --- 0.34107 0.34133 0.34251 0.34351 0.34544 Eigenvalues --- 0.34722 0.34766 0.34782 0.351311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.40298735D-04 EMin= 2.63936041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02941797 RMS(Int)= 0.00045791 Iteration 2 RMS(Cart)= 0.00049936 RMS(Int)= 0.00007921 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007921 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90296 0.00006 0.00000 0.00045 0.00045 2.90341 R2 2.07009 -0.00002 0.00000 0.00001 0.00001 2.07010 R3 2.06899 0.00035 0.00000 0.00041 0.00041 2.06939 R4 2.07122 -0.00046 0.00000 -0.00079 -0.00079 2.07043 R5 2.91304 0.00038 0.00000 -0.00219 -0.00219 2.91086 R6 2.07166 0.00050 0.00000 0.00010 0.00010 2.07176 R7 2.07138 -0.00049 0.00000 -0.00009 -0.00009 2.07128 R8 2.88914 -0.00007 0.00000 -0.00005 -0.00005 2.88909 R9 2.89122 -0.00144 0.00000 -0.00109 -0.00109 2.89013 R10 3.52552 0.00183 0.00000 0.00358 0.00358 3.52910 R11 2.07145 0.00049 0.00000 0.00043 0.00043 2.07188 R12 2.06860 -0.00048 0.00000 -0.00050 -0.00050 2.06810 R13 2.06676 0.00003 0.00000 0.00011 0.00011 2.06687 R14 2.06738 -0.00024 0.00000 0.00019 0.00019 2.06757 R15 2.07286 -0.00006 0.00000 -0.00047 -0.00047 2.07239 R16 2.06721 0.00006 0.00000 -0.00041 -0.00041 2.06680 A1 1.91310 0.00001 0.00000 0.00004 0.00004 1.91313 A2 1.95392 0.00098 0.00000 0.00205 0.00205 1.95597 A3 1.96081 -0.00091 0.00000 -0.00087 -0.00087 1.95994 A4 1.87449 -0.00032 0.00000 -0.00074 -0.00074 1.87374 A5 1.87263 0.00029 0.00000 -0.00021 -0.00021 1.87242 A6 1.88511 -0.00005 0.00000 -0.00036 -0.00036 1.88475 A7 2.00550 -0.00030 0.00000 0.00070 0.00053 2.00603 A8 1.88199 0.00230 0.00000 0.02940 0.02945 1.91144 A9 1.93362 -0.00219 0.00000 -0.02805 -0.02801 1.90562 A10 1.89151 -0.00124 0.00000 -0.00335 -0.00355 1.88795 A11 1.88678 0.00152 0.00000 0.00155 0.00135 1.88814 A12 1.85857 -0.00008 0.00000 0.00020 0.00042 1.85899 A13 1.96386 0.00113 0.00000 0.00909 0.00898 1.97284 A14 1.95958 0.00264 0.00000 0.00817 0.00815 1.96773 A15 1.85067 -0.00164 0.00000 -0.00467 -0.00484 1.84583 A16 1.98030 -0.00443 0.00000 -0.03222 -0.03214 1.94815 A17 1.83738 0.00251 0.00000 0.02428 0.02422 1.86160 A18 1.85934 -0.00012 0.00000 -0.00217 -0.00198 1.85736 A19 1.91757 0.00063 0.00000 0.00048 0.00048 1.91805 A20 1.94290 -0.00110 0.00000 -0.00157 -0.00157 1.94134 A21 1.93212 0.00041 0.00000 0.00136 0.00136 1.93347 A22 1.89243 0.00014 0.00000 -0.00014 -0.00014 1.89229 A23 1.88601 -0.00036 0.00000 -0.00056 -0.00056 1.88545 A24 1.89137 0.00030 0.00000 0.00043 0.00043 1.89180 A25 1.93949 -0.00080 0.00000 0.00002 0.00002 1.93951 A26 1.91629 0.00032 0.00000 0.00115 0.00115 1.91744 A27 1.93696 0.00020 0.00000 -0.00165 -0.00165 1.93532 A28 1.89144 0.00024 0.00000 0.00071 0.00071 1.89214 A29 1.89269 0.00025 0.00000 0.00011 0.00011 1.89280 A30 1.88552 -0.00020 0.00000 -0.00031 -0.00031 1.88521 D1 3.07522 -0.00014 0.00000 0.03219 0.03220 3.10742 D2 0.96406 -0.00003 0.00000 0.01444 0.01431 0.97837 D3 -1.06345 -0.00008 0.00000 0.01240 0.01252 -1.05093 D4 -1.12978 0.00009 0.00000 0.03258 0.03259 -1.09719 D5 3.04224 0.00020 0.00000 0.01483 0.01470 3.05694 D6 1.01473 0.00015 0.00000 0.01279 0.01292 1.02764 D7 0.99499 0.00008 0.00000 0.03299 0.03299 1.02798 D8 -1.11617 0.00018 0.00000 0.01523 0.01510 -1.10107 D9 3.13950 0.00014 0.00000 0.01319 0.01332 -3.13037 D10 1.04719 -0.00275 0.00000 0.00000 0.00001 1.04720 D11 -1.21243 0.00011 0.00000 0.02972 0.02977 -1.18267 D12 3.04693 -0.00014 0.00000 0.03086 0.03081 3.07774 D13 -3.13005 -0.00091 0.00000 0.03579 0.03577 -3.09427 D14 0.89351 0.00195 0.00000 0.06552 0.06553 0.95904 D15 -1.13032 0.00170 0.00000 0.06666 0.06658 -1.06374 D16 -1.12222 -0.00086 0.00000 0.03511 0.03514 -1.08709 D17 2.90133 0.00200 0.00000 0.06483 0.06489 2.96623 D18 0.87751 0.00175 0.00000 0.06597 0.06594 0.94345 D19 -1.19495 -0.00008 0.00000 0.01917 0.01923 -1.17572 D20 0.90159 -0.00021 0.00000 0.01829 0.01836 0.91995 D21 3.00654 -0.00029 0.00000 0.01871 0.01877 3.02531 D22 1.05394 0.00072 0.00000 0.01030 0.01040 1.06434 D23 -3.13270 0.00059 0.00000 0.00943 0.00953 -3.12317 D24 -1.02776 0.00051 0.00000 0.00985 0.00994 -1.01781 D25 3.08044 -0.00016 0.00000 0.00601 0.00585 3.08629 D26 -1.10620 -0.00029 0.00000 0.00514 0.00498 -1.10122 D27 0.99874 -0.00037 0.00000 0.00555 0.00539 1.00413 D28 -0.96368 0.00023 0.00000 0.01645 0.01649 -0.94718 D29 1.12860 0.00023 0.00000 0.01810 0.01814 1.14674 D30 -3.07127 0.00032 0.00000 0.01741 0.01745 -3.05382 D31 3.06843 0.00019 0.00000 0.02476 0.02479 3.09322 D32 -1.12248 0.00019 0.00000 0.02640 0.02643 -1.09605 D33 0.96083 0.00028 0.00000 0.02572 0.02575 0.98658 D34 1.05491 -0.00042 0.00000 0.01385 0.01377 1.06868 D35 -3.13600 -0.00042 0.00000 0.01549 0.01542 -3.12058 D36 -1.05269 -0.00033 0.00000 0.01481 0.01473 -1.03795 Item Value Threshold Converged? Maximum Force 0.003219 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.097504 0.001800 NO RMS Displacement 0.029427 0.001200 NO Predicted change in Energy=-4.347335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148167 -0.493215 0.228184 2 6 0 0.072384 0.338281 1.501195 3 6 0 1.412884 0.086743 2.217082 4 6 0 2.626568 0.395036 1.339992 5 1 0 2.681518 -0.323001 0.513265 6 1 0 2.565309 1.403285 0.918834 7 1 0 3.552253 0.317898 1.917424 8 1 0 -1.136908 -0.272438 -0.188544 9 1 0 0.591372 -0.264000 -0.546241 10 1 0 -0.110529 -1.570599 0.423692 11 1 0 -0.737715 0.140357 2.212887 12 1 0 0.013273 1.403612 1.250284 13 6 0 1.501969 -1.311050 2.831315 14 1 0 0.654449 -1.504605 3.495636 15 1 0 1.499685 -2.067685 2.037484 16 1 0 2.425457 -1.426350 3.405829 17 17 0 1.461346 1.293389 3.641613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536419 0.000000 3 C 2.594022 1.540359 0.000000 4 C 3.118375 2.559895 1.528843 0.000000 5 H 2.849098 2.867207 2.163403 1.096391 0.000000 6 H 3.381812 2.772733 2.178718 1.094392 1.777091 7 H 4.147836 3.504732 2.172585 1.093741 1.772172 8 H 1.095452 2.165776 3.523846 4.116516 3.882715 9 H 1.095076 2.196380 2.904111 2.852057 2.344087 10 H 1.095626 2.199612 2.878163 3.492138 3.059420 11 H 2.165185 1.096331 2.151272 3.484998 3.846371 12 H 2.160718 1.096075 2.151221 2.802603 3.262502 13 C 3.188745 2.556017 1.529393 2.529722 2.782252 14 H 3.513310 2.777198 2.177686 3.484924 3.794698 15 H 2.909973 2.848415 2.163643 2.796669 2.600749 16 H 4.194247 3.504070 2.174367 2.761444 3.106424 17 Cl 4.175402 2.724488 1.867520 2.731710 3.726673 6 7 8 9 10 6 H 0.000000 7 H 1.774628 0.000000 8 H 4.211976 5.174150 0.000000 9 H 2.970304 3.895519 1.764928 0.000000 10 H 4.031037 4.383335 1.764514 1.772184 0.000000 11 H 3.765571 4.303794 2.469135 3.089136 2.553811 12 H 2.573469 3.761413 2.490439 2.518458 3.089419 13 C 3.486529 2.773505 4.142697 3.651490 2.909323 14 H 4.329795 3.769555 4.277895 4.228458 3.166447 15 H 3.799285 3.149358 3.889697 3.279321 2.333283 16 H 3.769819 2.554881 5.190518 4.509299 3.917292 17 Cl 2.940125 2.880330 4.885984 4.551971 4.585655 11 12 13 14 15 11 H 0.000000 12 H 1.756815 0.000000 13 C 2.739566 3.476386 0.000000 14 H 2.507881 3.729670 1.094111 0.000000 15 H 3.148361 3.857332 1.096663 1.776990 0.000000 16 H 3.726036 4.298103 1.093705 1.775010 1.772211 17 Cl 2.864718 2.797770 2.727881 2.915676 3.724449 16 17 16 H 0.000000 17 Cl 2.895183 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8734574 1.8477797 1.7511266 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0500817398 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.57D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004567 0.002520 0.002389 Rot= 0.999989 -0.002632 0.001700 -0.003415 Ang= -0.53 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370812210 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231698 -0.000300973 0.000297163 2 6 0.000109351 0.000465892 -0.000350959 3 6 -0.000018095 -0.000837377 -0.000028407 4 6 0.000054637 0.000478512 0.000278281 5 1 -0.000035920 -0.000006833 0.000000141 6 1 -0.000023309 0.000007920 0.000006274 7 1 -0.000008016 -0.000011740 -0.000015197 8 1 0.000018361 0.000057689 -0.000008184 9 1 0.000040175 0.000011433 0.000008878 10 1 -0.000005903 0.000037534 0.000113269 11 1 -0.000014851 0.000096559 -0.000025050 12 1 -0.000045575 -0.000036958 -0.000183509 13 6 0.000041017 0.000100543 -0.000184427 14 1 0.000015698 -0.000014930 -0.000005787 15 1 -0.000002179 -0.000034565 -0.000008187 16 1 0.000044099 -0.000017151 0.000052716 17 17 0.000062206 0.000004444 0.000052984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837377 RMS 0.000183929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431618 RMS 0.000101384 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 13 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.39D-04 DEPred=-4.35D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.2810D+00 5.5676D-01 Trust test= 1.01D+00 RLast= 1.86D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00365 0.00460 0.01662 0.03684 Eigenvalues --- 0.04430 0.05337 0.05481 0.05520 0.05630 Eigenvalues --- 0.05675 0.05747 0.07178 0.07895 0.08219 Eigenvalues --- 0.11231 0.13927 0.14710 0.15118 0.15249 Eigenvalues --- 0.15831 0.16149 0.16427 0.16604 0.16698 Eigenvalues --- 0.17811 0.18121 0.18532 0.25361 0.27551 Eigenvalues --- 0.30282 0.31256 0.32292 0.33621 0.33973 Eigenvalues --- 0.34107 0.34134 0.34250 0.34351 0.34543 Eigenvalues --- 0.34726 0.34766 0.34786 0.351261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.29380779D-06 EMin= 2.63707662D-03 Quartic linear search produced a step of 0.04564. Iteration 1 RMS(Cart)= 0.00385139 RMS(Int)= 0.00001458 Iteration 2 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90341 -0.00021 0.00002 -0.00069 -0.00067 2.90274 R2 2.07010 -0.00000 0.00000 -0.00000 -0.00000 2.07010 R3 2.06939 0.00002 0.00002 -0.00004 -0.00002 2.06938 R4 2.07043 -0.00002 -0.00004 -0.00000 -0.00004 2.07040 R5 2.91086 0.00024 -0.00010 0.00091 0.00081 2.91167 R6 2.07176 -0.00002 0.00000 -0.00016 -0.00016 2.07161 R7 2.07128 0.00001 -0.00000 0.00018 0.00018 2.07146 R8 2.88909 -0.00007 -0.00000 -0.00007 -0.00008 2.88902 R9 2.89013 -0.00008 -0.00005 -0.00004 -0.00009 2.89005 R10 3.52910 0.00004 0.00016 -0.00086 -0.00070 3.52840 R11 2.07188 0.00000 0.00002 -0.00010 -0.00008 2.07179 R12 2.06810 0.00001 -0.00002 0.00007 0.00005 2.06815 R13 2.06687 -0.00001 0.00001 -0.00006 -0.00005 2.06682 R14 2.06757 -0.00001 0.00001 0.00004 0.00005 2.06762 R15 2.07239 0.00003 -0.00002 0.00010 0.00007 2.07247 R16 2.06680 0.00007 -0.00002 0.00020 0.00018 2.06698 A1 1.91313 -0.00001 0.00000 -0.00026 -0.00026 1.91287 A2 1.95597 -0.00001 0.00009 -0.00012 -0.00003 1.95595 A3 1.95994 -0.00015 -0.00004 -0.00080 -0.00084 1.95910 A4 1.87374 0.00002 -0.00003 0.00006 0.00003 1.87377 A5 1.87242 0.00008 -0.00001 0.00059 0.00058 1.87300 A6 1.88475 0.00008 -0.00002 0.00061 0.00060 1.88535 A7 2.00603 -0.00009 0.00002 0.00004 0.00006 2.00609 A8 1.91144 -0.00016 0.00134 -0.00027 0.00107 1.91251 A9 1.90562 0.00010 -0.00128 -0.00079 -0.00206 1.90355 A10 1.88795 0.00008 -0.00016 0.00130 0.00112 1.88908 A11 1.88814 0.00009 0.00006 -0.00019 -0.00014 1.88800 A12 1.85899 -0.00002 0.00002 -0.00008 -0.00005 1.85894 A13 1.97284 -0.00004 0.00041 -0.00007 0.00033 1.97317 A14 1.96773 0.00001 0.00037 -0.00080 -0.00043 1.96730 A15 1.84583 0.00005 -0.00022 0.00117 0.00094 1.84678 A16 1.94815 0.00012 -0.00147 -0.00019 -0.00165 1.94650 A17 1.86160 -0.00018 0.00111 -0.00066 0.00044 1.86204 A18 1.85736 0.00003 -0.00009 0.00070 0.00062 1.85798 A19 1.91805 -0.00005 0.00002 -0.00031 -0.00029 1.91776 A20 1.94134 -0.00003 -0.00007 0.00017 0.00010 1.94143 A21 1.93347 0.00003 0.00006 -0.00010 -0.00004 1.93343 A22 1.89229 0.00003 -0.00001 0.00007 0.00007 1.89236 A23 1.88545 0.00001 -0.00003 0.00013 0.00011 1.88556 A24 1.89180 0.00001 0.00002 0.00005 0.00006 1.89187 A25 1.93951 0.00002 0.00000 0.00036 0.00036 1.93987 A26 1.91744 0.00002 0.00005 -0.00002 0.00004 1.91747 A27 1.93532 0.00002 -0.00008 0.00016 0.00009 1.93540 A28 1.89214 -0.00002 0.00003 -0.00027 -0.00024 1.89191 A29 1.89280 -0.00002 0.00001 -0.00030 -0.00029 1.89251 A30 1.88521 -0.00001 -0.00001 0.00004 0.00003 1.88524 D1 3.10742 -0.00005 0.00147 0.00785 0.00932 3.11674 D2 0.97837 0.00003 0.00065 0.00634 0.00698 0.98535 D3 -1.05093 0.00008 0.00057 0.00703 0.00761 -1.04332 D4 -1.09719 -0.00004 0.00149 0.00768 0.00917 -1.08803 D5 3.05694 0.00004 0.00067 0.00616 0.00683 3.06376 D6 1.02764 0.00009 0.00059 0.00686 0.00745 1.03510 D7 1.02798 -0.00005 0.00151 0.00780 0.00931 1.03729 D8 -1.10107 0.00003 0.00069 0.00629 0.00697 -1.09410 D9 -3.13037 0.00008 0.00061 0.00698 0.00760 -3.12277 D10 1.04720 0.00043 0.00000 0.00000 -0.00000 1.04720 D11 -1.18267 0.00029 0.00136 0.00102 0.00238 -1.18029 D12 3.07774 0.00023 0.00141 -0.00012 0.00129 3.07903 D13 -3.09427 0.00022 0.00163 0.00066 0.00229 -3.09198 D14 0.95904 0.00009 0.00299 0.00168 0.00467 0.96371 D15 -1.06374 0.00002 0.00304 0.00055 0.00358 -1.06015 D16 -1.08709 0.00029 0.00160 0.00114 0.00274 -1.08435 D17 2.96623 0.00015 0.00296 0.00215 0.00512 2.97135 D18 0.94345 0.00009 0.00301 0.00102 0.00403 0.94748 D19 -1.17572 -0.00004 0.00088 0.00155 0.00243 -1.17329 D20 0.91995 -0.00006 0.00084 0.00154 0.00238 0.92234 D21 3.02531 -0.00004 0.00086 0.00164 0.00250 3.02781 D22 1.06434 0.00004 0.00047 0.00022 0.00070 1.06504 D23 -3.12317 0.00003 0.00043 0.00022 0.00066 -3.12251 D24 -1.01781 0.00004 0.00045 0.00032 0.00078 -1.01704 D25 3.08629 0.00004 0.00027 0.00057 0.00083 3.08712 D26 -1.10122 0.00002 0.00023 0.00057 0.00079 -1.10043 D27 1.00413 0.00003 0.00025 0.00067 0.00091 1.00504 D28 -0.94718 -0.00001 0.00075 0.00036 0.00111 -0.94607 D29 1.14674 -0.00001 0.00083 0.00024 0.00107 1.14780 D30 -3.05382 0.00000 0.00080 0.00038 0.00118 -3.05264 D31 3.09322 -0.00006 0.00113 0.00129 0.00242 3.09564 D32 -1.09605 -0.00006 0.00121 0.00117 0.00238 -1.09367 D33 0.98658 -0.00006 0.00118 0.00132 0.00249 0.98908 D34 1.06868 0.00007 0.00063 0.00177 0.00240 1.07108 D35 -3.12058 0.00007 0.00070 0.00165 0.00235 -3.11823 D36 -1.03795 0.00008 0.00067 0.00180 0.00247 -1.03548 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.017246 0.001800 NO RMS Displacement 0.003851 0.001200 NO Predicted change in Energy=-2.501268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148830 -0.494374 0.229459 2 6 0 0.071452 0.337944 1.501549 3 6 0 1.412610 0.087689 2.217578 4 6 0 2.626222 0.395968 1.340454 5 1 0 2.679986 -0.321231 0.512981 6 1 0 2.565771 1.404771 0.920440 7 1 0 3.552000 0.317235 1.917469 8 1 0 -1.133996 -0.267228 -0.192278 9 1 0 0.595964 -0.271890 -0.541872 10 1 0 -0.119655 -1.571408 0.428207 11 1 0 -0.739109 0.142609 2.213301 12 1 0 0.013006 1.402641 1.247409 13 6 0 1.503376 -1.310869 2.829702 14 1 0 0.655417 -1.507371 3.492639 15 1 0 1.503510 -2.066306 2.034673 16 1 0 2.426302 -1.425485 3.405436 17 17 0 1.461123 1.292961 3.642783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536063 0.000000 3 C 2.594129 1.540789 0.000000 4 C 3.118963 2.560502 1.528803 0.000000 5 H 2.848256 2.866397 2.163125 1.096347 0.000000 6 H 3.384267 2.774425 2.178773 1.094417 1.777118 7 H 4.147798 3.505372 2.172498 1.093713 1.772183 8 H 1.095450 2.165268 3.523999 4.114406 3.879017 9 H 1.095066 2.196037 2.900133 2.848005 2.336300 10 H 1.095606 2.198683 2.881369 3.498943 3.067266 11 H 2.165596 1.096246 2.152423 3.485901 3.846615 12 H 2.158953 1.096168 2.151562 2.801954 3.259433 13 C 3.187116 2.555970 1.529346 2.528228 2.780466 14 H 3.510173 2.776804 2.177920 3.484060 3.792647 15 H 2.908607 2.848759 2.163657 2.793782 2.597100 16 H 4.193459 3.504253 2.174459 2.760762 3.106449 17 Cl 4.175799 2.725459 1.867149 2.731808 3.726514 6 7 8 9 10 6 H 0.000000 7 H 1.774668 0.000000 8 H 4.209750 5.172155 0.000000 9 H 2.971479 3.890189 1.764937 0.000000 10 H 4.038743 4.389296 1.764872 1.772543 0.000000 11 H 3.766533 4.304837 2.471986 3.089533 2.551105 12 H 2.573620 3.761856 2.485312 2.519012 3.087662 13 C 3.485493 2.771237 4.144548 3.642854 2.910204 14 H 4.329691 3.768360 4.280019 4.219861 3.161579 15 H 3.797142 3.145047 3.892612 3.268356 2.336733 16 H 3.768952 2.553099 5.192381 4.501350 3.920087 17 Cl 2.940051 2.881062 4.886361 4.550670 4.586608 11 12 13 14 15 11 H 0.000000 12 H 1.756788 0.000000 13 C 2.742496 3.476779 0.000000 14 H 2.510745 3.731209 1.094136 0.000000 15 H 3.152864 3.856810 1.096702 1.776889 0.000000 16 H 3.728261 4.298764 1.093801 1.774921 1.772340 17 Cl 2.864916 2.801230 2.728154 2.917801 3.724580 16 17 16 H 0.000000 17 Cl 2.894452 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8745677 1.8477845 1.7506513 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0501029462 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.57D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000863 0.000168 0.001080 Rot= 1.000000 -0.000139 -0.000092 -0.000186 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370814765 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297011 -0.000499717 0.000370506 2 6 0.000432470 0.000952694 -0.000443892 3 6 -0.000137900 -0.001101540 -0.000142954 4 6 -0.000012294 0.000650801 0.000218991 5 1 0.000005637 -0.000002178 -0.000005791 6 1 -0.000008244 -0.000000736 -0.000001867 7 1 -0.000000375 -0.000005166 -0.000002549 8 1 0.000005987 -0.000005898 -0.000006562 9 1 0.000009378 -0.000006775 -0.000000706 10 1 -0.000002003 -0.000003461 -0.000009217 11 1 0.000004838 0.000007170 0.000006817 12 1 -0.000007472 0.000003308 0.000002778 13 6 -0.000012224 0.000012412 -0.000005593 14 1 0.000006851 0.000001944 0.000001960 15 1 -0.000000533 0.000000748 0.000001881 16 1 0.000004715 -0.000007822 0.000003576 17 17 0.000008179 0.000004217 0.000012623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101540 RMS 0.000261701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594250 RMS 0.000114683 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 13 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.56D-06 DEPred=-2.50D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 1.2810D+00 8.1895D-02 Trust test= 1.02D+00 RLast= 2.73D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00251 0.00370 0.00458 0.01655 0.03689 Eigenvalues --- 0.04433 0.05339 0.05478 0.05518 0.05633 Eigenvalues --- 0.05675 0.05748 0.07172 0.07899 0.08205 Eigenvalues --- 0.11226 0.13965 0.14710 0.15045 0.15257 Eigenvalues --- 0.15860 0.16154 0.16426 0.16612 0.16696 Eigenvalues --- 0.17830 0.18246 0.18537 0.25564 0.27737 Eigenvalues --- 0.30357 0.31233 0.32283 0.33621 0.33974 Eigenvalues --- 0.34107 0.34135 0.34253 0.34353 0.34539 Eigenvalues --- 0.34689 0.34762 0.34788 0.351381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.16836945D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07843 -0.07843 Iteration 1 RMS(Cart)= 0.00041219 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90274 0.00003 -0.00005 0.00016 0.00010 2.90284 R2 2.07010 -0.00000 -0.00000 -0.00001 -0.00001 2.07009 R3 2.06938 0.00001 -0.00000 0.00001 0.00001 2.06938 R4 2.07040 0.00000 -0.00000 0.00000 -0.00000 2.07039 R5 2.91167 -0.00002 0.00006 -0.00010 -0.00004 2.91163 R6 2.07161 -0.00000 -0.00001 0.00001 -0.00000 2.07160 R7 2.07146 0.00000 0.00001 0.00000 0.00002 2.07147 R8 2.88902 -0.00000 -0.00001 0.00001 -0.00000 2.88902 R9 2.89005 -0.00000 -0.00001 -0.00001 -0.00002 2.89003 R10 3.52840 0.00001 -0.00005 0.00009 0.00004 3.52844 R11 2.07179 0.00001 -0.00001 0.00002 0.00001 2.07181 R12 2.06815 0.00000 0.00000 -0.00000 0.00000 2.06815 R13 2.06682 -0.00000 -0.00000 -0.00000 -0.00001 2.06681 R14 2.06762 -0.00000 0.00000 -0.00001 -0.00001 2.06761 R15 2.07247 -0.00000 0.00001 -0.00001 -0.00000 2.07246 R16 2.06698 0.00001 0.00001 0.00001 0.00002 2.06701 A1 1.91287 0.00001 -0.00002 0.00010 0.00008 1.91295 A2 1.95595 -0.00000 -0.00000 -0.00002 -0.00002 1.95592 A3 1.95910 0.00001 -0.00007 0.00011 0.00004 1.95914 A4 1.87377 -0.00000 0.00000 -0.00002 -0.00002 1.87375 A5 1.87300 -0.00001 0.00005 -0.00007 -0.00002 1.87298 A6 1.88535 -0.00001 0.00005 -0.00011 -0.00006 1.88529 A7 2.00609 -0.00003 0.00000 -0.00008 -0.00007 2.00602 A8 1.91251 -0.00023 0.00008 0.00002 0.00010 1.91261 A9 1.90355 0.00025 -0.00016 0.00018 0.00002 1.90357 A10 1.88908 0.00001 0.00009 -0.00010 -0.00001 1.88906 A11 1.88800 0.00000 -0.00001 0.00004 0.00003 1.88803 A12 1.85894 -0.00001 -0.00000 -0.00007 -0.00007 1.85887 A13 1.97317 -0.00011 0.00003 -0.00016 -0.00014 1.97303 A14 1.96730 -0.00001 -0.00003 0.00000 -0.00003 1.96727 A15 1.84678 0.00002 0.00007 0.00008 0.00016 1.84693 A16 1.94650 0.00028 -0.00013 0.00018 0.00005 1.94655 A17 1.86204 -0.00020 0.00003 -0.00004 -0.00001 1.86203 A18 1.85798 -0.00000 0.00005 -0.00006 -0.00001 1.85797 A19 1.91776 0.00001 -0.00002 0.00008 0.00006 1.91782 A20 1.94143 -0.00001 0.00001 -0.00006 -0.00006 1.94138 A21 1.93343 0.00000 -0.00000 0.00001 0.00000 1.93343 A22 1.89236 -0.00000 0.00001 -0.00002 -0.00001 1.89234 A23 1.88556 -0.00001 0.00001 -0.00005 -0.00004 1.88552 A24 1.89187 0.00001 0.00001 0.00004 0.00005 1.89192 A25 1.93987 0.00000 0.00003 -0.00003 -0.00000 1.93987 A26 1.91747 -0.00000 0.00000 -0.00002 -0.00002 1.91745 A27 1.93540 0.00001 0.00001 0.00008 0.00009 1.93549 A28 1.89191 0.00000 -0.00002 0.00001 -0.00001 1.89190 A29 1.89251 -0.00001 -0.00002 -0.00002 -0.00004 1.89247 A30 1.88524 -0.00000 0.00000 -0.00003 -0.00003 1.88522 D1 3.11674 -0.00011 0.00073 0.00019 0.00092 3.11767 D2 0.98535 0.00006 0.00055 0.00036 0.00091 0.98626 D3 -1.04332 0.00006 0.00060 0.00033 0.00093 -1.04239 D4 -1.08803 -0.00011 0.00072 0.00022 0.00094 -1.08709 D5 3.06376 0.00007 0.00054 0.00039 0.00092 3.06469 D6 1.03510 0.00006 0.00058 0.00036 0.00094 1.03604 D7 1.03729 -0.00012 0.00073 0.00014 0.00087 1.03817 D8 -1.09410 0.00006 0.00055 0.00032 0.00086 -1.09324 D9 -3.12277 0.00006 0.00060 0.00028 0.00088 -3.12189 D10 1.04720 0.00059 -0.00000 0.00000 -0.00000 1.04720 D11 -1.18029 0.00031 0.00019 -0.00011 0.00007 -1.18022 D12 3.07903 0.00031 0.00010 -0.00009 0.00001 3.07904 D13 -3.09198 0.00029 0.00018 -0.00011 0.00007 -3.09191 D14 0.96371 0.00000 0.00037 -0.00022 0.00015 0.96386 D15 -1.06015 0.00000 0.00028 -0.00020 0.00008 -1.06007 D16 -1.08435 0.00029 0.00022 -0.00021 -0.00000 -1.08435 D17 2.97135 0.00000 0.00040 -0.00033 0.00008 2.97142 D18 0.94748 0.00000 0.00032 -0.00030 0.00001 0.94749 D19 -1.17329 -0.00010 0.00019 -0.00020 -0.00001 -1.17330 D20 0.92234 -0.00010 0.00019 -0.00021 -0.00002 0.92232 D21 3.02781 -0.00010 0.00020 -0.00019 0.00000 3.02782 D22 1.06504 0.00004 0.00005 -0.00018 -0.00012 1.06492 D23 -3.12251 0.00003 0.00005 -0.00019 -0.00014 -3.12265 D24 -1.01704 0.00004 0.00006 -0.00017 -0.00011 -1.01715 D25 3.08712 0.00006 0.00007 -0.00018 -0.00012 3.08700 D26 -1.10043 0.00006 0.00006 -0.00019 -0.00013 -1.10056 D27 1.00504 0.00006 0.00007 -0.00018 -0.00011 1.00494 D28 -0.94607 0.00002 0.00009 -0.00062 -0.00054 -0.94661 D29 1.14780 0.00002 0.00008 -0.00064 -0.00056 1.14725 D30 -3.05264 0.00002 0.00009 -0.00064 -0.00054 -3.05318 D31 3.09564 -0.00006 0.00019 -0.00055 -0.00036 3.09528 D32 -1.09367 -0.00006 0.00019 -0.00057 -0.00039 -1.09406 D33 0.98908 -0.00006 0.00020 -0.00057 -0.00037 0.98870 D34 1.07108 0.00003 0.00019 -0.00056 -0.00037 1.07071 D35 -3.11823 0.00003 0.00018 -0.00058 -0.00039 -3.11862 D36 -1.03548 0.00003 0.00019 -0.00057 -0.00038 -1.03586 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001414 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-2.892965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5408 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5288 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5293 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8671 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0967 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.5995 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0676 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.2481 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3592 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3151 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0225 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9403 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.5788 -DE/DX = -0.0002 ! ! A9 A(1,2,12) 109.0654 -DE/DX = 0.0003 ! ! A10 A(3,2,11) 108.2361 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1743 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.5095 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0544 -DE/DX = -0.0001 ! ! A14 A(2,3,13) 112.7179 -DE/DX = 0.0 ! ! A15 A(2,3,17) 105.8126 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.5262 -DE/DX = 0.0003 ! ! A17 A(4,3,17) 106.6869 -DE/DX = -0.0002 ! ! A18 A(13,3,17) 106.4546 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8796 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.236 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7775 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.424 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0344 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3959 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1464 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.863 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.8903 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3982 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4327 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0165 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.5763 -DE/DX = -0.0001 ! ! D2 D(8,1,2,11) 56.4563 -DE/DX = 0.0001 ! ! D3 D(8,1,2,12) -59.7777 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -62.3393 -DE/DX = -0.0001 ! ! D5 D(9,1,2,11) 175.5408 -DE/DX = 0.0001 ! ! D6 D(9,1,2,12) 59.3068 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 59.4325 -DE/DX = -0.0001 ! ! D8 D(10,1,2,11) -62.6874 -DE/DX = 0.0001 ! ! D9 D(10,1,2,12) -178.9214 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 60.0002 -DE/DX = 0.0006 ! ! D11 D(1,2,3,13) -67.6256 -DE/DX = 0.0003 ! ! D12 D(1,2,3,17) 176.4153 -DE/DX = 0.0003 ! ! D13 D(11,2,3,4) -177.1574 -DE/DX = 0.0003 ! ! D14 D(11,2,3,13) 55.2168 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -60.7423 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -62.1285 -DE/DX = 0.0003 ! ! D17 D(12,2,3,13) 170.2457 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 54.2866 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -67.2247 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) 52.8462 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 173.4808 -DE/DX = -0.0001 ! ! D22 D(13,3,4,5) 61.0226 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -178.9066 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -58.2719 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 176.8791 -DE/DX = 0.0001 ! ! D26 D(17,3,4,6) -63.0501 -DE/DX = 0.0001 ! ! D27 D(17,3,4,7) 57.5846 -DE/DX = 0.0001 ! ! D28 D(2,3,13,14) -54.2059 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 65.7643 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -174.9032 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 177.3672 -DE/DX = -0.0001 ! ! D32 D(4,3,13,15) -62.6626 -DE/DX = -0.0001 ! ! D33 D(4,3,13,16) 56.6699 -DE/DX = -0.0001 ! ! D34 D(17,3,13,14) 61.3685 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -178.6613 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -59.3288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01191020 RMS(Int)= 0.00789135 Iteration 2 RMS(Cart)= 0.00007922 RMS(Int)= 0.00789118 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00789118 Iteration 1 RMS(Cart)= 0.00799423 RMS(Int)= 0.00529252 Iteration 2 RMS(Cart)= 0.00536614 RMS(Int)= 0.00584728 Iteration 3 RMS(Cart)= 0.00360160 RMS(Int)= 0.00672825 Iteration 4 RMS(Cart)= 0.00241716 RMS(Int)= 0.00747148 Iteration 5 RMS(Cart)= 0.00162219 RMS(Int)= 0.00801932 Iteration 6 RMS(Cart)= 0.00108867 RMS(Int)= 0.00840456 Iteration 7 RMS(Cart)= 0.00073061 RMS(Int)= 0.00866990 Iteration 8 RMS(Cart)= 0.00049031 RMS(Int)= 0.00885075 Iteration 9 RMS(Cart)= 0.00032905 RMS(Int)= 0.00897329 Iteration 10 RMS(Cart)= 0.00022082 RMS(Int)= 0.00905603 Iteration 11 RMS(Cart)= 0.00014819 RMS(Int)= 0.00911177 Iteration 12 RMS(Cart)= 0.00009945 RMS(Int)= 0.00914928 Iteration 13 RMS(Cart)= 0.00006674 RMS(Int)= 0.00917450 Iteration 14 RMS(Cart)= 0.00004479 RMS(Int)= 0.00919144 Iteration 15 RMS(Cart)= 0.00003006 RMS(Int)= 0.00920282 Iteration 16 RMS(Cart)= 0.00002017 RMS(Int)= 0.00921046 Iteration 17 RMS(Cart)= 0.00001354 RMS(Int)= 0.00921559 Iteration 18 RMS(Cart)= 0.00000908 RMS(Int)= 0.00921903 Iteration 19 RMS(Cart)= 0.00000610 RMS(Int)= 0.00922134 Iteration 20 RMS(Cart)= 0.00000409 RMS(Int)= 0.00922289 Iteration 21 RMS(Cart)= 0.00000275 RMS(Int)= 0.00922393 Iteration 22 RMS(Cart)= 0.00000184 RMS(Int)= 0.00922463 Iteration 23 RMS(Cart)= 0.00000124 RMS(Int)= 0.00922510 Iteration 24 RMS(Cart)= 0.00000083 RMS(Int)= 0.00922541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160509 -0.519843 0.245025 2 6 0 0.092380 0.350296 1.485538 3 6 0 1.425088 0.077360 2.209015 4 6 0 2.638002 0.429447 1.347444 5 1 0 2.708016 -0.263865 0.500975 6 1 0 2.562969 1.448283 0.954778 7 1 0 3.561944 0.350170 1.927312 8 1 0 -1.144647 -0.284446 -0.174570 9 1 0 0.580977 -0.341279 -0.540902 10 1 0 -0.153909 -1.589915 0.480431 11 1 0 -0.726289 0.165765 2.190876 12 1 0 0.053190 1.416674 1.234657 13 6 0 1.487871 -1.325222 2.815449 14 1 0 0.629496 -1.512024 3.467712 15 1 0 1.485803 -2.076887 2.016857 16 1 0 2.402306 -1.456444 3.401158 17 17 0 1.482461 1.277585 3.638176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536219 0.000000 3 C 2.593843 1.540787 0.000000 4 C 3.154067 2.550593 1.528865 0.000000 5 H 2.891274 2.861488 2.163271 1.096401 0.000000 6 H 3.434327 2.755194 2.178833 1.094460 1.777196 7 H 4.176562 3.497577 2.172542 1.093710 1.772193 8 H 1.095445 2.165431 3.523623 4.139397 3.911496 9 H 1.095156 2.196238 2.906858 2.896760 2.369766 10 H 1.095680 2.198936 2.874202 3.553069 3.154274 11 H 2.139276 1.096253 2.153269 3.478413 3.851597 12 H 2.185208 1.096192 2.150637 2.769221 3.226546 13 C 3.157985 2.554099 1.529360 2.560606 2.823477 14 H 3.463271 2.772318 2.177941 3.506985 3.831407 15 H 2.876476 2.848710 2.163653 2.838554 2.660593 16 H 4.172100 3.502809 2.174561 2.798192 3.150677 17 Cl 4.176550 2.725076 1.867172 2.702233 3.704063 6 7 8 9 10 6 H 0.000000 7 H 1.774719 0.000000 8 H 4.245491 5.193520 0.000000 9 H 3.060699 3.931456 1.764996 0.000000 10 H 4.103301 4.434519 1.764891 1.772646 0.000000 11 H 3.740589 4.300281 2.443982 3.070611 2.517072 12 H 2.525534 3.732098 2.512875 2.553735 3.106658 13 C 3.508599 2.810251 4.117473 3.613266 2.866672 14 H 4.337808 3.799981 4.233291 4.176360 3.089278 15 H 3.836030 3.195151 3.864513 3.220741 2.299217 16 H 3.801056 2.604004 5.171101 4.483377 3.883644 17 Cl 2.897803 2.848053 4.886580 4.571442 4.568546 11 12 13 14 15 11 H 0.000000 12 H 1.756905 0.000000 13 C 2.741466 3.474940 0.000000 14 H 2.506679 3.727725 1.094143 0.000000 15 H 3.154857 3.856058 1.096701 1.776883 0.000000 16 H 3.726185 4.297311 1.093831 1.774930 1.772348 17 Cl 2.865204 2.799833 2.729746 2.922075 3.725744 16 17 16 H 0.000000 17 Cl 2.894341 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8859722 1.8394567 1.7611823 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.1898355668 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.61D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001329 0.003222 0.000889 Rot= 0.999998 -0.001049 -0.001482 0.000731 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370424533 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001602931 0.002386649 -0.002068255 2 6 -0.002684605 -0.003294406 0.002991637 3 6 -0.001805285 0.004024162 0.000011297 4 6 0.000999063 -0.004438063 -0.000471374 5 1 0.000279279 -0.000136573 -0.000542935 6 1 -0.000513022 -0.000401385 0.000465501 7 1 0.000160980 -0.000133338 -0.000205075 8 1 0.000065547 0.000076733 -0.000083466 9 1 0.000093876 -0.000407794 -0.000532022 10 1 -0.000000120 0.000556435 0.000400497 11 1 0.000602340 0.001738450 0.001937464 12 1 -0.000389513 -0.001121642 -0.002435261 13 6 0.002931971 0.000576602 -0.001725014 14 1 -0.000003076 0.000505208 -0.000243731 15 1 0.000186078 -0.000051896 0.000121841 16 1 0.000044637 -0.000092413 0.000014065 17 17 -0.001571083 0.000213272 0.002364831 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438063 RMS 0.001513689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004793635 RMS 0.001124892 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 14 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00370 0.00458 0.01659 0.03643 Eigenvalues --- 0.04464 0.05339 0.05481 0.05517 0.05632 Eigenvalues --- 0.05675 0.05749 0.07278 0.07887 0.08151 Eigenvalues --- 0.11262 0.13942 0.14670 0.15035 0.15253 Eigenvalues --- 0.15862 0.16147 0.16425 0.16609 0.16699 Eigenvalues --- 0.17819 0.18344 0.18520 0.25574 0.27735 Eigenvalues --- 0.30339 0.31235 0.32254 0.33622 0.33974 Eigenvalues --- 0.34107 0.34133 0.34254 0.34352 0.34538 Eigenvalues --- 0.34684 0.34763 0.34785 0.351321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.56039397D-04 EMin= 2.51078782D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03047080 RMS(Int)= 0.00051796 Iteration 2 RMS(Cart)= 0.00056251 RMS(Int)= 0.00008004 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008004 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90303 0.00007 0.00000 0.00090 0.00090 2.90393 R2 2.07009 -0.00001 0.00000 -0.00008 -0.00008 2.07002 R3 2.06955 0.00038 0.00000 0.00058 0.00058 2.07012 R4 2.07054 -0.00046 0.00000 -0.00083 -0.00083 2.06970 R5 2.91167 0.00050 0.00000 -0.00154 -0.00154 2.91013 R6 2.07162 0.00050 0.00000 0.00000 0.00000 2.07162 R7 2.07150 -0.00052 0.00000 0.00005 0.00005 2.07155 R8 2.88914 -0.00002 0.00000 0.00000 0.00000 2.88914 R9 2.89007 -0.00146 0.00000 -0.00150 -0.00150 2.88857 R10 3.52844 0.00190 0.00000 0.00424 0.00424 3.53269 R11 2.07190 0.00052 0.00000 0.00061 0.00061 2.07251 R12 2.06823 -0.00051 0.00000 -0.00055 -0.00055 2.06768 R13 2.06681 0.00004 0.00000 0.00002 0.00002 2.06683 R14 2.06763 -0.00023 0.00000 0.00012 0.00012 2.06775 R15 2.07247 -0.00005 0.00000 -0.00040 -0.00040 2.07206 R16 2.06704 0.00006 0.00000 -0.00007 -0.00007 2.06697 A1 1.91291 0.00002 0.00000 0.00062 0.00062 1.91353 A2 1.95594 0.00095 0.00000 0.00150 0.00150 1.95744 A3 1.95918 -0.00092 0.00000 -0.00106 -0.00106 1.95812 A4 1.87376 -0.00030 0.00000 -0.00063 -0.00063 1.87312 A5 1.87294 0.00028 0.00000 -0.00004 -0.00004 1.87290 A6 1.88530 -0.00004 0.00000 -0.00044 -0.00044 1.88486 A7 2.00558 -0.00022 0.00000 0.00021 0.00003 2.00562 A8 1.87683 0.00259 0.00000 0.02999 0.03005 1.90688 A9 1.93940 -0.00254 0.00000 -0.02836 -0.02831 1.91109 A10 1.89021 -0.00126 0.00000 -0.00306 -0.00327 1.88694 A11 1.88674 0.00153 0.00000 0.00237 0.00217 1.88890 A12 1.85908 -0.00010 0.00000 -0.00058 -0.00036 1.85872 A13 1.96146 0.00129 0.00000 0.00842 0.00829 1.96975 A14 1.96509 0.00263 0.00000 0.00760 0.00756 1.97265 A15 1.84638 -0.00158 0.00000 -0.00251 -0.00268 1.84370 A16 1.98460 -0.00479 0.00000 -0.03223 -0.03215 1.95245 A17 1.83271 0.00278 0.00000 0.02390 0.02383 1.85654 A18 1.85954 -0.00017 0.00000 -0.00221 -0.00202 1.85752 A19 1.91783 0.00059 0.00000 0.00047 0.00047 1.91830 A20 1.94140 -0.00107 0.00000 -0.00187 -0.00187 1.93952 A21 1.93342 0.00042 0.00000 0.00149 0.00149 1.93491 A22 1.89235 0.00013 0.00000 -0.00029 -0.00029 1.89207 A23 1.88551 -0.00035 0.00000 -0.00077 -0.00077 1.88474 A24 1.89189 0.00028 0.00000 0.00097 0.00097 1.89286 A25 1.93988 -0.00080 0.00000 0.00009 0.00009 1.93996 A26 1.91745 0.00030 0.00000 0.00087 0.00087 1.91832 A27 1.93549 0.00020 0.00000 -0.00073 -0.00073 1.93477 A28 1.89189 0.00025 0.00000 0.00054 0.00054 1.89243 A29 1.89247 0.00025 0.00000 -0.00034 -0.00034 1.89213 A30 1.88522 -0.00019 0.00000 -0.00044 -0.00044 1.88478 D1 3.10045 0.00003 0.00000 0.04120 0.04120 -3.14153 D2 0.99467 -0.00011 0.00000 0.02317 0.02304 1.01771 D3 -1.03359 -0.00013 0.00000 0.02167 0.02180 -1.01179 D4 -1.10431 0.00026 0.00000 0.04177 0.04177 -1.06254 D5 3.07309 0.00013 0.00000 0.02374 0.02361 3.09670 D6 1.04483 0.00010 0.00000 0.02224 0.02237 1.06720 D7 1.02100 0.00024 0.00000 0.04151 0.04151 1.06251 D8 -1.08479 0.00010 0.00000 0.02348 0.02335 -1.06144 D9 -3.11304 0.00008 0.00000 0.02198 0.02211 -3.09093 D10 1.13446 -0.00355 0.00000 0.00000 -0.00000 1.13446 D11 -1.13390 -0.00031 0.00000 0.03088 0.03093 -1.10296 D12 3.12493 -0.00052 0.00000 0.03111 0.03107 -3.12718 D13 -3.05030 -0.00129 0.00000 0.03634 0.03631 -3.01399 D14 0.96453 0.00194 0.00000 0.06722 0.06724 1.03177 D15 -1.05983 0.00174 0.00000 0.06745 0.06738 -0.99245 D16 -1.04257 -0.00126 0.00000 0.03531 0.03533 -1.00724 D17 2.97225 0.00198 0.00000 0.06619 0.06626 3.03852 D18 0.94790 0.00177 0.00000 0.06642 0.06640 1.01430 D19 -1.18801 0.00008 0.00000 0.01999 0.02004 -1.16797 D20 0.90764 -0.00005 0.00000 0.01873 0.01879 0.92643 D21 3.01312 -0.00012 0.00000 0.01970 0.01976 3.03288 D22 1.07029 0.00068 0.00000 0.00955 0.00966 1.07995 D23 -3.11724 0.00055 0.00000 0.00830 0.00840 -3.10884 D24 -1.01177 0.00047 0.00000 0.00927 0.00937 -1.00239 D25 3.09636 -0.00026 0.00000 0.00516 0.00500 3.10136 D26 -1.09118 -0.00039 0.00000 0.00391 0.00375 -1.08743 D27 1.01430 -0.00047 0.00000 0.00488 0.00472 1.01902 D28 -0.94125 0.00018 0.00000 0.01015 0.01019 -0.93106 D29 1.15259 0.00018 0.00000 0.01145 0.01150 1.16409 D30 -3.04783 0.00026 0.00000 0.01101 0.01105 -3.03678 D31 3.08547 0.00028 0.00000 0.02025 0.02027 3.10574 D32 -1.10388 0.00027 0.00000 0.02155 0.02158 -1.08229 D33 0.97888 0.00036 0.00000 0.02111 0.02114 1.00002 D34 1.07520 -0.00044 0.00000 0.00980 0.00973 1.08493 D35 -3.11414 -0.00044 0.00000 0.01111 0.01104 -3.10311 D36 -1.03138 -0.00035 0.00000 0.01066 0.01059 -1.02079 Item Value Threshold Converged? Maximum Force 0.003240 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.099523 0.001800 NO RMS Displacement 0.030483 0.001200 NO Predicted change in Energy=-4.440639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170855 -0.526975 0.254936 2 6 0 0.084130 0.355072 1.487173 3 6 0 1.416378 0.087725 2.211854 4 6 0 2.636708 0.426484 1.355426 5 1 0 2.698558 -0.262420 0.504315 6 1 0 2.575982 1.448376 0.969091 7 1 0 3.558734 0.329996 1.935752 8 1 0 -1.136501 -0.265699 -0.191353 9 1 0 0.593552 -0.388580 -0.517442 10 1 0 -0.206574 -1.591823 0.508658 11 1 0 -0.730035 0.213887 2.207571 12 1 0 0.059764 1.410753 1.192832 13 6 0 1.505752 -1.321030 2.798310 14 1 0 0.644773 -1.537833 3.437837 15 1 0 1.532031 -2.061161 1.989729 16 1 0 2.416137 -1.438124 3.393180 17 17 0 1.446614 1.267007 3.662060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536695 0.000000 3 C 2.593586 1.539974 0.000000 4 C 3.162684 2.556972 1.528866 0.000000 5 H 2.892354 2.860514 2.163857 1.096724 0.000000 6 H 3.457910 2.770026 2.177272 1.094169 1.777038 7 H 4.179638 3.503530 2.173618 1.093718 1.771968 8 H 1.095405 2.166275 3.523848 4.136272 3.897647 9 H 1.095463 2.197956 2.890150 2.889022 2.343279 10 H 1.095240 2.198273 2.890628 3.588152 3.194859 11 H 2.162023 1.096254 2.150122 3.479412 3.857876 12 H 2.165092 1.096217 2.151560 2.763306 3.199500 13 C 3.148060 2.559181 1.528565 2.532742 2.793896 14 H 3.437723 2.775338 2.177349 3.487518 3.801350 15 H 2.874553 2.861322 2.163429 2.794821 2.608200 16 H 4.167888 3.505235 2.173308 2.770895 3.131705 17 Cl 4.176490 2.723623 1.869417 2.728253 3.725301 6 7 8 9 10 6 H 0.000000 7 H 1.775108 0.000000 8 H 4.250555 5.188898 0.000000 9 H 3.084512 3.914948 1.764800 0.000000 10 H 4.146978 4.461785 1.764479 1.772252 0.000000 11 H 3.739993 4.298942 2.479930 3.088777 2.533951 12 H 2.526426 3.736677 2.481433 2.539206 3.091034 13 C 3.487269 2.772116 4.127143 3.563114 2.871915 14 H 4.329171 3.773090 4.238193 4.119179 3.050868 15 H 3.801103 3.134975 3.886112 3.156609 2.331652 16 H 3.772750 2.560444 5.181187 4.440307 3.901628 17 Cl 2.925825 2.884299 4.885741 4.575688 4.566168 11 12 13 14 15 11 H 0.000000 12 H 1.756692 0.000000 13 C 2.775552 3.482970 0.000000 14 H 2.544047 3.751858 1.094204 0.000000 15 H 3.215624 3.854452 1.096488 1.777108 0.000000 16 H 3.746092 4.302340 1.093792 1.774730 1.771861 17 Cl 2.821773 2.835684 2.729011 2.925808 3.725679 16 17 16 H 0.000000 17 Cl 2.886175 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8729024 1.8467441 1.7514799 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0235774947 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.58D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.005098 0.003842 0.004091 Rot= 0.999989 -0.002831 0.001557 -0.003386 Ang= -0.54 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370869582 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216310 0.000391309 -0.000112040 2 6 -0.000552082 -0.000633601 0.000216323 3 6 0.000244235 0.000617588 0.000138442 4 6 0.000076786 -0.000385773 -0.000050360 5 1 -0.000074869 0.000020831 0.000013406 6 1 0.000044045 0.000012533 0.000028444 7 1 0.000016903 0.000009439 0.000004329 8 1 -0.000013616 0.000075292 0.000014901 9 1 0.000000566 -0.000003093 0.000013665 10 1 0.000017580 0.000017925 0.000137582 11 1 -0.000074111 0.000017987 -0.000095351 12 1 0.000008800 -0.000105993 -0.000155901 13 6 0.000135105 -0.000026933 -0.000039066 14 1 -0.000029937 -0.000022694 -0.000022196 15 1 -0.000011626 -0.000020698 -0.000049607 16 1 -0.000023241 0.000065633 -0.000007064 17 17 0.000019151 -0.000029751 -0.000035507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633601 RMS 0.000182666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359283 RMS 0.000096098 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 14 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.45D-04 DEPred=-4.44D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.2810D+00 5.8156D-01 Trust test= 1.00D+00 RLast= 1.94D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00369 0.00458 0.01638 0.03678 Eigenvalues --- 0.04431 0.05336 0.05481 0.05520 0.05627 Eigenvalues --- 0.05673 0.05745 0.07228 0.07910 0.08191 Eigenvalues --- 0.11282 0.13921 0.14705 0.15054 0.15256 Eigenvalues --- 0.15861 0.16147 0.16422 0.16612 0.16701 Eigenvalues --- 0.17828 0.18227 0.18644 0.25403 0.27719 Eigenvalues --- 0.30382 0.31233 0.32294 0.33623 0.33977 Eigenvalues --- 0.34107 0.34137 0.34253 0.34353 0.34544 Eigenvalues --- 0.34688 0.34762 0.34785 0.351341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.22015010D-06 EMin= 2.53229690D-03 Quartic linear search produced a step of 0.04065. Iteration 1 RMS(Cart)= 0.00366879 RMS(Int)= 0.00000902 Iteration 2 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90393 -0.00036 0.00004 -0.00120 -0.00116 2.90277 R2 2.07002 0.00002 -0.00000 0.00006 0.00006 2.07008 R3 2.07012 -0.00001 0.00002 -0.00010 -0.00008 2.07005 R4 2.06970 0.00001 -0.00003 0.00012 0.00009 2.06979 R5 2.91013 0.00029 -0.00006 0.00114 0.00108 2.91121 R6 2.07162 -0.00001 0.00000 -0.00012 -0.00012 2.07150 R7 2.07155 -0.00006 0.00000 -0.00007 -0.00006 2.07149 R8 2.88914 -0.00002 0.00000 0.00000 0.00000 2.88914 R9 2.88857 -0.00004 -0.00006 0.00016 0.00010 2.88867 R10 3.53269 -0.00005 0.00017 -0.00141 -0.00123 3.53145 R11 2.07251 -0.00003 0.00002 -0.00019 -0.00016 2.07235 R12 2.06768 -0.00000 -0.00002 0.00004 0.00002 2.06770 R13 2.06683 0.00002 0.00000 0.00007 0.00007 2.06690 R14 2.06775 0.00001 0.00000 0.00008 0.00009 2.06783 R15 2.07206 0.00005 -0.00002 0.00015 0.00013 2.07219 R16 2.06697 -0.00003 -0.00000 -0.00009 -0.00010 2.06687 A1 1.91353 -0.00006 0.00003 -0.00052 -0.00050 1.91304 A2 1.95744 0.00004 0.00006 0.00030 0.00036 1.95779 A3 1.95812 -0.00019 -0.00004 -0.00095 -0.00100 1.95713 A4 1.87312 0.00003 -0.00003 0.00019 0.00016 1.87328 A5 1.87290 0.00012 -0.00000 0.00058 0.00058 1.87348 A6 1.88486 0.00008 -0.00002 0.00048 0.00046 1.88532 A7 2.00562 -0.00006 0.00000 -0.00013 -0.00014 2.00548 A8 1.90688 0.00005 0.00122 -0.00095 0.00027 1.90715 A9 1.91109 -0.00018 -0.00115 -0.00065 -0.00180 1.90929 A10 1.88694 0.00013 -0.00013 0.00166 0.00152 1.88846 A11 1.88890 0.00006 0.00009 -0.00032 -0.00024 1.88866 A12 1.85872 0.00001 -0.00001 0.00048 0.00047 1.85920 A13 1.96975 0.00019 0.00034 0.00053 0.00086 1.97061 A14 1.97265 -0.00002 0.00031 -0.00095 -0.00064 1.97201 A15 1.84370 -0.00001 -0.00011 0.00071 0.00059 1.84430 A16 1.95245 -0.00028 -0.00131 -0.00059 -0.00189 1.95056 A17 1.85654 0.00007 0.00097 -0.00040 0.00057 1.85711 A18 1.85752 0.00006 -0.00008 0.00085 0.00078 1.85829 A19 1.91830 -0.00009 0.00002 -0.00044 -0.00043 1.91788 A20 1.93952 0.00004 -0.00008 0.00045 0.00037 1.93989 A21 1.93491 0.00002 0.00006 -0.00014 -0.00008 1.93482 A22 1.89207 0.00002 -0.00001 0.00014 0.00012 1.89219 A23 1.88474 0.00004 -0.00003 0.00032 0.00029 1.88503 A24 1.89286 -0.00003 0.00004 -0.00031 -0.00027 1.89259 A25 1.93996 0.00002 0.00000 0.00037 0.00037 1.94034 A26 1.91832 -0.00002 0.00004 -0.00029 -0.00025 1.91807 A27 1.93477 -0.00007 -0.00003 -0.00043 -0.00046 1.93430 A28 1.89243 -0.00001 0.00002 -0.00017 -0.00015 1.89228 A29 1.89213 0.00003 -0.00001 0.00016 0.00015 1.89228 A30 1.88478 0.00005 -0.00002 0.00038 0.00036 1.88514 D1 -3.14153 0.00009 0.00167 0.00437 0.00605 -3.13548 D2 1.01771 -0.00007 0.00094 0.00302 0.00395 1.02166 D3 -1.01179 -0.00002 0.00089 0.00335 0.00425 -1.00754 D4 -1.06254 0.00011 0.00170 0.00445 0.00615 -1.05640 D5 3.09670 -0.00005 0.00096 0.00310 0.00405 3.10075 D6 1.06720 0.00000 0.00091 0.00343 0.00435 1.07155 D7 1.06251 0.00010 0.00169 0.00460 0.00628 1.06879 D8 -1.06144 -0.00006 0.00095 0.00324 0.00419 -1.05725 D9 -3.09093 -0.00000 0.00090 0.00358 0.00448 -3.08645 D10 1.13446 -0.00031 -0.00000 0.00000 0.00000 1.13446 D11 -1.10296 -0.00007 0.00126 0.00119 0.00245 -1.10052 D12 -3.12718 -0.00013 0.00126 0.00022 0.00149 -3.12570 D13 -3.01399 -0.00019 0.00148 -0.00006 0.00141 -3.01258 D14 1.03177 0.00005 0.00273 0.00112 0.00386 1.03563 D15 -0.99245 -0.00001 0.00274 0.00016 0.00290 -0.98955 D16 -1.00724 -0.00008 0.00144 0.00119 0.00262 -1.00462 D17 3.03852 0.00015 0.00269 0.00237 0.00507 3.04359 D18 1.01430 0.00010 0.00270 0.00141 0.00411 1.01841 D19 -1.16797 0.00010 0.00081 0.00482 0.00564 -1.16233 D20 0.92643 0.00009 0.00076 0.00499 0.00576 0.93219 D21 3.03288 0.00009 0.00080 0.00480 0.00561 3.03848 D22 1.07995 0.00000 0.00039 0.00346 0.00385 1.08380 D23 -3.10884 -0.00001 0.00034 0.00362 0.00397 -3.10487 D24 -1.00239 -0.00001 0.00038 0.00344 0.00382 -0.99857 D25 3.10136 -0.00003 0.00020 0.00393 0.00413 3.10548 D26 -1.08743 -0.00003 0.00015 0.00410 0.00424 -1.08319 D27 1.01902 -0.00004 0.00019 0.00391 0.00410 1.02311 D28 -0.93106 0.00001 0.00041 0.00267 0.00308 -0.92797 D29 1.16409 0.00001 0.00047 0.00250 0.00297 1.16706 D30 -3.03678 0.00001 0.00045 0.00251 0.00296 -3.03382 D31 3.10574 0.00001 0.00082 0.00326 0.00408 3.10982 D32 -1.08229 -0.00000 0.00088 0.00309 0.00397 -1.07833 D33 1.00002 0.00000 0.00086 0.00310 0.00396 1.00398 D34 1.08493 0.00003 0.00040 0.00354 0.00394 1.08887 D35 -3.10311 0.00002 0.00045 0.00338 0.00382 -3.09929 D36 -1.02079 0.00002 0.00043 0.00339 0.00381 -1.01698 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012082 0.001800 NO RMS Displacement 0.003669 0.001200 NO Predicted change in Energy=-2.796742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171585 -0.528154 0.256585 2 6 0 0.083079 0.354999 1.487330 3 6 0 1.416183 0.088932 2.212118 4 6 0 2.636866 0.427059 1.355940 5 1 0 2.695625 -0.259200 0.502586 6 1 0 2.579303 1.450475 0.973137 7 1 0 3.559023 0.325796 1.935314 8 1 0 -1.134756 -0.263293 -0.193008 9 1 0 0.595750 -0.394973 -0.513745 10 1 0 -0.212746 -1.592093 0.513479 11 1 0 -0.731766 0.215940 2.207276 12 1 0 0.059511 1.409732 1.189670 13 6 0 1.506913 -1.320577 2.796694 14 1 0 0.644530 -1.540707 3.433263 15 1 0 1.537297 -2.059236 1.986819 16 1 0 2.415827 -1.436082 3.394025 17 17 0 1.446093 1.267036 3.662448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536082 0.000000 3 C 2.593437 1.540544 0.000000 4 C 3.163608 2.558180 1.528868 0.000000 5 H 2.890285 2.858734 2.163486 1.096639 0.000000 6 H 3.463496 2.774093 2.177549 1.094180 1.777058 7 H 4.179090 3.504815 2.173588 1.093755 1.772114 8 H 1.095438 2.165397 3.523633 4.135331 3.893031 9 H 1.095422 2.197633 2.887492 2.887493 2.336844 10 H 1.095288 2.197059 2.892167 3.592632 3.199272 11 H 2.161637 1.096191 2.151707 3.480953 3.857297 12 H 2.163204 1.096183 2.151852 2.763340 3.194763 13 C 3.146021 2.559158 1.528619 2.531165 2.793294 14 H 3.432578 2.774092 2.177698 3.486658 3.799753 15 H 2.873709 2.862302 2.163344 2.790829 2.604765 16 H 4.166841 3.505021 2.172984 2.770188 3.134288 17 Cl 4.176062 2.724107 1.868764 2.728275 3.724978 6 7 8 9 10 6 H 0.000000 7 H 1.774975 0.000000 8 H 4.253367 5.187325 0.000000 9 H 3.090466 3.911315 1.764898 0.000000 10 H 4.155002 4.463871 1.764918 1.772555 0.000000 11 H 3.743041 4.300802 2.480611 3.088604 2.531268 12 H 2.529406 3.738647 2.477314 2.538924 3.089063 13 C 3.486273 2.768333 4.127297 3.556117 2.871240 14 H 4.329288 3.771200 4.236447 4.110226 3.043468 15 H 3.798867 3.127044 3.888049 3.147873 2.334867 16 H 3.770892 2.557136 5.181591 4.434778 3.902727 17 Cl 2.924074 2.886762 4.885410 4.574489 4.565345 11 12 13 14 15 11 H 0.000000 12 H 1.756924 0.000000 13 C 2.778486 3.483114 0.000000 14 H 2.546182 3.752472 1.094250 0.000000 15 H 3.220819 3.853963 1.096557 1.777106 0.000000 16 H 3.747652 4.302332 1.093741 1.774819 1.772107 17 Cl 2.822304 2.838592 2.729280 2.928900 3.725605 16 17 16 H 0.000000 17 Cl 2.884316 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8731869 1.8473285 1.7512809 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0370729316 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.58D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000810 -0.000216 0.000633 Rot= 1.000000 -0.000041 -0.000067 -0.000162 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370872425 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081534 0.000101389 -0.000125954 2 6 -0.000094793 -0.000242722 0.000127878 3 6 0.000018342 0.000332538 0.000049569 4 6 -0.000015690 -0.000182983 -0.000078531 5 1 -0.000011760 0.000007775 -0.000009617 6 1 0.000015734 0.000002932 0.000002243 7 1 -0.000010435 0.000004894 0.000004761 8 1 -0.000001711 -0.000005854 -0.000008601 9 1 -0.000005496 -0.000007749 -0.000005105 10 1 0.000003474 0.000005310 -0.000000234 11 1 0.000013854 -0.000001760 -0.000001910 12 1 0.000000787 0.000011183 0.000012208 13 6 0.000018467 -0.000030239 0.000028505 14 1 -0.000006892 -0.000006674 -0.000004796 15 1 -0.000004339 0.000003929 -0.000000530 16 1 -0.000004864 0.000005837 0.000000889 17 17 0.000003789 0.000002194 0.000009227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332538 RMS 0.000073317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156676 RMS 0.000031682 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 14 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.84D-06 DEPred=-2.80D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 1.2810D+00 7.5639D-02 Trust test= 1.02D+00 RLast= 2.52D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00254 0.00344 0.00450 0.01661 0.03684 Eigenvalues --- 0.04430 0.05338 0.05483 0.05520 0.05633 Eigenvalues --- 0.05675 0.05741 0.07219 0.07903 0.08228 Eigenvalues --- 0.11277 0.13882 0.14701 0.15049 0.15265 Eigenvalues --- 0.15881 0.16137 0.16398 0.16572 0.16708 Eigenvalues --- 0.17810 0.18492 0.18623 0.25989 0.28305 Eigenvalues --- 0.30342 0.31255 0.32312 0.33657 0.33972 Eigenvalues --- 0.34109 0.34139 0.34253 0.34354 0.34543 Eigenvalues --- 0.34691 0.34767 0.34796 0.351391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.08595279D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11503 -0.11503 Iteration 1 RMS(Cart)= 0.00053478 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90277 0.00004 -0.00013 0.00025 0.00011 2.90289 R2 2.07008 0.00000 0.00001 0.00000 0.00001 2.07009 R3 2.07005 -0.00000 -0.00001 0.00001 -0.00000 2.07005 R4 2.06979 -0.00001 0.00001 -0.00002 -0.00001 2.06978 R5 2.91121 -0.00002 0.00012 -0.00018 -0.00006 2.91115 R6 2.07150 -0.00001 -0.00001 -0.00002 -0.00003 2.07147 R7 2.07149 0.00001 -0.00001 0.00004 0.00003 2.07151 R8 2.88914 -0.00001 0.00000 -0.00003 -0.00003 2.88911 R9 2.88867 0.00004 0.00001 0.00014 0.00015 2.88882 R10 3.53145 0.00001 -0.00014 0.00013 -0.00002 3.53144 R11 2.07235 0.00000 -0.00002 0.00002 -0.00000 2.07234 R12 2.06770 0.00000 0.00000 -0.00000 0.00000 2.06770 R13 2.06690 -0.00001 0.00001 -0.00002 -0.00001 2.06689 R14 2.06783 0.00000 0.00001 -0.00001 0.00000 2.06784 R15 2.07219 -0.00000 0.00002 -0.00002 -0.00001 2.07219 R16 2.06687 -0.00000 -0.00001 -0.00001 -0.00002 2.06685 A1 1.91304 0.00001 -0.00006 0.00012 0.00007 1.91310 A2 1.95779 0.00001 0.00004 0.00007 0.00011 1.95790 A3 1.95713 -0.00001 -0.00011 0.00004 -0.00007 1.95705 A4 1.87328 -0.00001 0.00002 -0.00006 -0.00004 1.87324 A5 1.87348 -0.00000 0.00007 -0.00009 -0.00003 1.87346 A6 1.88532 -0.00000 0.00005 -0.00009 -0.00004 1.88528 A7 2.00548 0.00000 -0.00002 0.00008 0.00006 2.00554 A8 1.90715 0.00007 0.00003 -0.00005 -0.00002 1.90713 A9 1.90929 -0.00005 -0.00021 0.00032 0.00011 1.90940 A10 1.88846 -0.00001 0.00017 -0.00028 -0.00011 1.88835 A11 1.88866 -0.00000 -0.00003 0.00003 0.00000 1.88866 A12 1.85920 -0.00000 0.00005 -0.00010 -0.00005 1.85915 A13 1.97061 -0.00000 0.00010 -0.00021 -0.00011 1.97050 A14 1.97201 0.00001 -0.00007 0.00007 -0.00001 1.97200 A15 1.84430 0.00001 0.00007 0.00010 0.00017 1.84446 A16 1.95056 -0.00006 -0.00022 0.00016 -0.00006 1.95050 A17 1.85711 0.00006 0.00007 -0.00000 0.00006 1.85717 A18 1.85829 -0.00001 0.00009 -0.00012 -0.00003 1.85827 A19 1.91788 -0.00000 -0.00005 0.00005 0.00000 1.91788 A20 1.93989 0.00002 0.00004 0.00004 0.00008 1.93998 A21 1.93482 -0.00001 -0.00001 -0.00007 -0.00008 1.93475 A22 1.89219 -0.00001 0.00001 -0.00004 -0.00002 1.89217 A23 1.88503 0.00001 0.00003 0.00006 0.00010 1.88512 A24 1.89259 -0.00001 -0.00003 -0.00005 -0.00008 1.89251 A25 1.94034 0.00001 0.00004 -0.00002 0.00002 1.94036 A26 1.91807 -0.00001 -0.00003 -0.00004 -0.00007 1.91799 A27 1.93430 -0.00000 -0.00005 0.00005 -0.00001 1.93430 A28 1.89228 -0.00000 -0.00002 -0.00004 -0.00006 1.89223 A29 1.89228 0.00000 0.00002 0.00004 0.00005 1.89233 A30 1.88514 0.00001 0.00004 0.00002 0.00006 1.88520 D1 -3.13548 0.00003 0.00070 -0.00083 -0.00014 -3.13562 D2 1.02166 -0.00001 0.00045 -0.00047 -0.00002 1.02164 D3 -1.00754 -0.00002 0.00049 -0.00050 -0.00001 -1.00755 D4 -1.05640 0.00003 0.00071 -0.00078 -0.00008 -1.05647 D5 3.10075 -0.00001 0.00047 -0.00042 0.00004 3.10079 D6 1.07155 -0.00002 0.00050 -0.00045 0.00005 1.07160 D7 1.06879 0.00003 0.00072 -0.00082 -0.00010 1.06869 D8 -1.05725 -0.00001 0.00048 -0.00046 0.00002 -1.05723 D9 -3.08645 -0.00002 0.00052 -0.00049 0.00003 -3.08642 D10 1.13446 -0.00016 0.00000 0.00000 0.00000 1.13446 D11 -1.10052 -0.00008 0.00028 -0.00010 0.00018 -1.10033 D12 -3.12570 -0.00008 0.00017 -0.00005 0.00012 -3.12558 D13 -3.01258 -0.00008 0.00016 -0.00023 -0.00007 -3.01265 D14 1.03563 -0.00000 0.00044 -0.00033 0.00011 1.03574 D15 -0.98955 0.00000 0.00033 -0.00029 0.00005 -0.98950 D16 -1.00462 -0.00008 0.00030 -0.00048 -0.00018 -1.00480 D17 3.04359 -0.00001 0.00058 -0.00058 -0.00000 3.04359 D18 1.01841 -0.00001 0.00047 -0.00054 -0.00007 1.01834 D19 -1.16233 0.00004 0.00065 0.00071 0.00136 -1.16097 D20 0.93219 0.00004 0.00066 0.00073 0.00139 0.93357 D21 3.03848 0.00003 0.00065 0.00064 0.00129 3.03977 D22 1.08380 -0.00000 0.00044 0.00077 0.00121 1.08501 D23 -3.10487 -0.00000 0.00046 0.00078 0.00124 -3.10363 D24 -0.99857 -0.00001 0.00044 0.00070 0.00114 -0.99744 D25 3.10548 -0.00002 0.00047 0.00071 0.00118 3.10667 D26 -1.08319 -0.00001 0.00049 0.00072 0.00121 -1.08198 D27 1.02311 -0.00002 0.00047 0.00064 0.00111 1.02422 D28 -0.92797 -0.00001 0.00035 0.00027 0.00063 -0.92735 D29 1.16706 -0.00002 0.00034 0.00018 0.00053 1.16759 D30 -3.03382 -0.00002 0.00034 0.00021 0.00055 -3.03327 D31 3.10982 0.00003 0.00047 0.00037 0.00084 3.11066 D32 -1.07833 0.00003 0.00046 0.00028 0.00073 -1.07759 D33 1.00398 0.00003 0.00046 0.00030 0.00076 1.00474 D34 1.08887 -0.00000 0.00045 0.00036 0.00081 1.08967 D35 -3.09929 -0.00001 0.00044 0.00027 0.00071 -3.09858 D36 -1.01698 -0.00001 0.00044 0.00029 0.00073 -1.01625 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002152 0.001800 NO RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-5.370352D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171572 -0.528299 0.256596 2 6 0 0.083134 0.355042 1.487272 3 6 0 1.416168 0.089075 2.212162 4 6 0 2.636786 0.427087 1.355875 5 1 0 2.694740 -0.258424 0.501867 6 1 0 2.579938 1.450897 0.974019 7 1 0 3.559019 0.324657 1.934916 8 1 0 -1.134783 -0.263593 -0.193018 9 1 0 0.595682 -0.395289 -0.513844 10 1 0 -0.212679 -1.592183 0.513694 11 1 0 -0.731665 0.216018 2.207251 12 1 0 0.059518 1.409786 1.189601 13 6 0 1.506942 -1.320499 2.796779 14 1 0 0.644210 -1.540937 3.432772 15 1 0 1.537980 -2.059067 1.986849 16 1 0 2.415527 -1.435765 3.394640 17 17 0 1.446205 1.267151 3.662500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536141 0.000000 3 C 2.593513 1.540515 0.000000 4 C 3.163550 2.558045 1.528851 0.000000 5 H 2.889418 2.857946 2.163472 1.096638 0.000000 6 H 3.464494 2.774592 2.177594 1.094181 1.777044 7 H 4.178708 3.504723 2.173516 1.093752 1.772171 8 H 1.095443 2.165503 3.523722 4.135316 3.892061 9 H 1.095421 2.197764 2.887718 2.887605 2.335904 10 H 1.095280 2.197053 2.892156 3.592516 3.198771 11 H 2.161659 1.096173 2.151587 3.480784 3.856642 12 H 2.163348 1.096198 2.151838 2.763269 3.193791 13 C 3.146033 2.559194 1.528697 2.531167 2.793830 14 H 3.432060 2.773899 2.177785 3.486686 3.799964 15 H 2.873951 2.862529 2.163357 2.790423 2.604915 16 H 4.167001 3.505010 2.173041 2.770511 3.135638 17 Cl 4.176246 2.724248 1.868756 2.728316 3.725026 6 7 8 9 10 6 H 0.000000 7 H 1.774919 0.000000 8 H 4.254480 5.187091 0.000000 9 H 3.091830 3.911025 1.764874 0.000000 10 H 4.155832 4.463166 1.764899 1.772523 0.000000 11 H 3.743328 4.300690 2.480690 3.088674 2.531220 12 H 2.529957 3.738917 2.477536 2.539191 3.089135 13 C 3.486317 2.767736 4.127305 3.556211 2.871129 14 H 4.329386 3.770958 4.235891 4.109823 3.042680 15 H 3.798861 3.125609 3.888342 3.147944 2.335160 16 H 3.770842 2.556844 5.181696 4.435163 3.902791 17 Cl 2.923533 2.887356 4.885662 4.574817 4.565377 11 12 13 14 15 11 H 0.000000 12 H 1.756890 0.000000 13 C 2.778451 3.483175 0.000000 14 H 2.545943 3.752392 1.094252 0.000000 15 H 3.221161 3.854139 1.096554 1.777070 0.000000 16 H 3.747412 4.302340 1.093732 1.774846 1.772136 17 Cl 2.822366 2.838745 2.729303 2.929391 3.725581 16 17 16 H 0.000000 17 Cl 2.883937 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8734098 1.8471928 1.7512052 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0340277319 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.58D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000004 -0.000023 0.000074 Rot= 1.000000 0.000013 -0.000007 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370872485 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083942 0.000111241 -0.000108074 2 6 -0.000114047 -0.000230678 0.000124912 3 6 0.000036202 0.000287206 0.000043005 4 6 0.000004052 -0.000169833 -0.000063652 5 1 -0.000003435 0.000003244 -0.000000579 6 1 0.000002200 -0.000000037 -0.000000061 7 1 0.000000436 0.000003123 -0.000000132 8 1 0.000000673 -0.000000043 0.000000598 9 1 -0.000002498 -0.000000487 0.000001255 10 1 0.000002986 -0.000000188 0.000001264 11 1 -0.000003860 -0.000003491 -0.000001195 12 1 0.000001724 -0.000000475 0.000003449 13 6 0.000002896 -0.000001005 0.000001738 14 1 -0.000003674 -0.000000171 0.000001368 15 1 -0.000000612 -0.000000793 0.000000239 16 1 -0.000002329 0.000003667 -0.000000538 17 17 -0.000004656 -0.000001281 -0.000003596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287206 RMS 0.000067398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154369 RMS 0.000029782 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 14 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.00D-08 DEPred=-5.37D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.31D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00251 0.00315 0.00437 0.01657 0.03601 Eigenvalues --- 0.04428 0.05343 0.05482 0.05523 0.05631 Eigenvalues --- 0.05682 0.05708 0.07183 0.07945 0.08378 Eigenvalues --- 0.11210 0.13886 0.14694 0.15015 0.15270 Eigenvalues --- 0.15885 0.16165 0.16358 0.16563 0.16758 Eigenvalues --- 0.17819 0.18562 0.18995 0.25973 0.28148 Eigenvalues --- 0.30483 0.31341 0.32371 0.33690 0.33983 Eigenvalues --- 0.34132 0.34176 0.34253 0.34352 0.34546 Eigenvalues --- 0.34718 0.34767 0.34863 0.351201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.22115790D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36892 -0.40683 0.03791 Iteration 1 RMS(Cart)= 0.00017249 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90289 0.00000 0.00009 -0.00007 0.00001 2.90290 R2 2.07009 -0.00000 0.00000 -0.00000 -0.00000 2.07009 R3 2.07005 -0.00000 0.00000 -0.00001 -0.00001 2.07004 R4 2.06978 -0.00000 -0.00001 0.00001 -0.00000 2.06978 R5 2.91115 -0.00000 -0.00006 0.00006 -0.00000 2.91115 R6 2.07147 0.00000 -0.00001 0.00002 0.00001 2.07148 R7 2.07151 -0.00000 0.00001 -0.00002 -0.00001 2.07151 R8 2.88911 0.00000 -0.00001 0.00002 0.00000 2.88911 R9 2.88882 0.00000 0.00005 -0.00003 0.00002 2.88883 R10 3.53144 -0.00000 0.00004 -0.00008 -0.00004 3.53140 R11 2.07234 -0.00000 0.00000 -0.00001 -0.00001 2.07234 R12 2.06770 -0.00000 -0.00000 -0.00000 -0.00000 2.06770 R13 2.06689 0.00000 -0.00001 0.00001 0.00000 2.06689 R14 2.06784 0.00000 -0.00000 0.00001 0.00001 2.06785 R15 2.07219 0.00000 -0.00001 0.00001 0.00000 2.07219 R16 2.06685 -0.00000 -0.00000 -0.00001 -0.00001 2.06684 A1 1.91310 -0.00000 0.00004 -0.00005 -0.00001 1.91309 A2 1.95790 0.00000 0.00003 -0.00001 0.00001 1.95792 A3 1.95705 -0.00000 0.00001 -0.00002 -0.00001 1.95704 A4 1.87324 0.00000 -0.00002 0.00002 -0.00000 1.87324 A5 1.87346 0.00000 -0.00003 0.00005 0.00002 1.87347 A6 1.88528 0.00000 -0.00003 0.00003 0.00000 1.88528 A7 2.00554 -0.00001 0.00003 -0.00006 -0.00003 2.00551 A8 1.90713 0.00006 -0.00002 -0.00002 -0.00004 1.90709 A9 1.90940 -0.00006 0.00011 -0.00005 0.00006 1.90946 A10 1.88835 0.00000 -0.00010 0.00010 0.00000 1.88835 A11 1.88866 0.00000 0.00001 -0.00001 -0.00000 1.88866 A12 1.85915 -0.00000 -0.00004 0.00005 0.00001 1.85916 A13 1.97050 0.00002 -0.00007 0.00009 0.00002 1.97051 A14 1.97200 -0.00000 0.00002 -0.00007 -0.00005 1.97195 A15 1.84446 -0.00000 0.00004 -0.00005 -0.00001 1.84445 A16 1.95050 -0.00007 0.00005 -0.00004 0.00001 1.95051 A17 1.85717 0.00005 0.00000 0.00003 0.00003 1.85720 A18 1.85827 -0.00000 -0.00004 0.00004 -0.00000 1.85826 A19 1.91788 -0.00000 0.00002 -0.00004 -0.00002 1.91786 A20 1.93998 0.00000 0.00002 -0.00001 0.00001 1.93999 A21 1.93475 0.00000 -0.00002 0.00005 0.00002 1.93477 A22 1.89217 -0.00000 -0.00001 -0.00001 -0.00002 1.89215 A23 1.88512 0.00000 0.00002 0.00001 0.00003 1.88516 A24 1.89251 -0.00000 -0.00002 -0.00000 -0.00002 1.89248 A25 1.94036 -0.00000 -0.00001 -0.00001 -0.00002 1.94034 A26 1.91799 0.00000 -0.00002 0.00003 0.00001 1.91800 A27 1.93430 -0.00000 0.00002 -0.00003 -0.00002 1.93428 A28 1.89223 -0.00000 -0.00001 0.00001 -0.00001 1.89222 A29 1.89233 0.00000 0.00001 0.00000 0.00002 1.89234 A30 1.88520 0.00000 0.00001 0.00001 0.00002 1.88522 D1 -3.13562 0.00003 -0.00028 -0.00002 -0.00030 -3.13592 D2 1.02164 -0.00001 -0.00016 -0.00010 -0.00025 1.02139 D3 -1.00755 -0.00002 -0.00016 -0.00011 -0.00028 -1.00783 D4 -1.05647 0.00003 -0.00026 -0.00004 -0.00031 -1.05678 D5 3.10079 -0.00002 -0.00014 -0.00012 -0.00026 3.10053 D6 1.07160 -0.00002 -0.00015 -0.00014 -0.00028 1.07132 D7 1.06869 0.00003 -0.00027 -0.00003 -0.00031 1.06839 D8 -1.05723 -0.00002 -0.00015 -0.00010 -0.00026 -1.05749 D9 -3.08642 -0.00002 -0.00016 -0.00012 -0.00028 -3.08671 D10 1.13446 -0.00015 0.00000 0.00000 0.00000 1.13446 D11 -1.10033 -0.00008 -0.00003 0.00004 0.00001 -1.10032 D12 -3.12558 -0.00008 -0.00001 0.00006 0.00004 -3.12554 D13 -3.01265 -0.00008 -0.00008 0.00001 -0.00007 -3.01272 D14 1.03574 -0.00000 -0.00011 0.00004 -0.00006 1.03568 D15 -0.98950 -0.00000 -0.00009 0.00006 -0.00003 -0.98953 D16 -1.00480 -0.00008 -0.00017 0.00011 -0.00006 -1.00486 D17 3.04359 -0.00000 -0.00019 0.00015 -0.00005 3.04354 D18 1.01834 -0.00000 -0.00018 0.00016 -0.00002 1.01832 D19 -1.16097 0.00003 0.00029 0.00008 0.00036 -1.16060 D20 0.93357 0.00003 0.00029 0.00003 0.00033 0.93390 D21 3.03977 0.00003 0.00026 0.00006 0.00032 3.04009 D22 1.08501 -0.00001 0.00030 0.00002 0.00032 1.08533 D23 -3.10363 -0.00001 0.00031 -0.00002 0.00029 -3.10335 D24 -0.99744 -0.00001 0.00027 0.00000 0.00028 -0.99716 D25 3.10667 -0.00001 0.00028 0.00007 0.00035 3.10701 D26 -1.08198 -0.00002 0.00029 0.00002 0.00031 -1.08167 D27 1.02422 -0.00002 0.00025 0.00005 0.00030 1.02452 D28 -0.92735 -0.00001 0.00011 -0.00003 0.00009 -0.92726 D29 1.16759 -0.00001 0.00008 -0.00001 0.00007 1.16766 D30 -3.03327 -0.00001 0.00009 0.00000 0.00009 -3.03318 D31 3.11066 0.00002 0.00015 -0.00006 0.00010 3.11076 D32 -1.07759 0.00002 0.00012 -0.00004 0.00008 -1.07751 D33 1.00474 0.00002 0.00013 -0.00003 0.00010 1.00484 D34 1.08967 -0.00001 0.00015 -0.00010 0.00005 1.08972 D35 -3.09858 -0.00001 0.00012 -0.00008 0.00004 -3.09854 D36 -1.01625 -0.00001 0.00013 -0.00007 0.00005 -1.01619 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-3.123068D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5405 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5289 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5287 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8688 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0966 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6128 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1796 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1308 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3289 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3411 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0185 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.909 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.2703 -DE/DX = 0.0001 ! ! A9 A(1,2,12) 109.4006 -DE/DX = -0.0001 ! ! A10 A(3,2,11) 108.1944 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.2123 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.5214 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.9011 -DE/DX = 0.0 ! ! A14 A(2,3,13) 112.9874 -DE/DX = 0.0 ! ! A15 A(2,3,17) 105.6799 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.7554 -DE/DX = -0.0001 ! ! A17 A(4,3,17) 106.4078 -DE/DX = 0.0001 ! ! A18 A(13,3,17) 106.4708 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8864 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1526 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8529 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4133 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0096 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4327 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1745 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.893 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.827 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4166 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4225 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0139 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.6577 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) 58.5358 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -57.7283 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.5314 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 177.6622 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 61.3981 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 61.2315 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -60.575 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) -176.8391 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 64.9999 -DE/DX = -0.0002 ! ! D11 D(1,2,3,13) -63.0445 -DE/DX = -0.0001 ! ! D12 D(1,2,3,17) -179.0826 -DE/DX = -0.0001 ! ! D13 D(11,2,3,4) -172.6119 -DE/DX = -0.0001 ! ! D14 D(11,2,3,13) 59.3437 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -56.6944 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -57.571 -DE/DX = -0.0001 ! ! D17 D(12,2,3,13) 174.3846 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 58.3466 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -66.5185 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 53.4899 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 174.1661 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 62.1665 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -177.8251 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -57.1489 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 177.9989 -DE/DX = 0.0 ! ! D26 D(17,3,4,6) -61.9927 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 58.6835 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -53.133 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 66.8978 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -173.7934 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 178.2277 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -61.7415 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 57.5672 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 62.4337 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -177.5355 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -58.2268 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01189463 RMS(Int)= 0.00789313 Iteration 2 RMS(Cart)= 0.00007943 RMS(Int)= 0.00789296 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00789296 Iteration 1 RMS(Cart)= 0.00798493 RMS(Int)= 0.00529541 Iteration 2 RMS(Cart)= 0.00536113 RMS(Int)= 0.00585034 Iteration 3 RMS(Cart)= 0.00359928 RMS(Int)= 0.00673189 Iteration 4 RMS(Cart)= 0.00241639 RMS(Int)= 0.00747595 Iteration 5 RMS(Cart)= 0.00162225 RMS(Int)= 0.00802461 Iteration 6 RMS(Cart)= 0.00108911 RMS(Int)= 0.00841059 Iteration 7 RMS(Cart)= 0.00073118 RMS(Int)= 0.00867656 Iteration 8 RMS(Cart)= 0.00049089 RMS(Int)= 0.00885791 Iteration 9 RMS(Cart)= 0.00032956 RMS(Int)= 0.00898084 Iteration 10 RMS(Cart)= 0.00022126 RMS(Int)= 0.00906387 Iteration 11 RMS(Cart)= 0.00014854 RMS(Int)= 0.00911984 Iteration 12 RMS(Cart)= 0.00009973 RMS(Int)= 0.00915752 Iteration 13 RMS(Cart)= 0.00006695 RMS(Int)= 0.00918285 Iteration 14 RMS(Cart)= 0.00004495 RMS(Int)= 0.00919988 Iteration 15 RMS(Cart)= 0.00003018 RMS(Int)= 0.00921132 Iteration 16 RMS(Cart)= 0.00002026 RMS(Int)= 0.00921901 Iteration 17 RMS(Cart)= 0.00001360 RMS(Int)= 0.00922417 Iteration 18 RMS(Cart)= 0.00000913 RMS(Int)= 0.00922764 Iteration 19 RMS(Cart)= 0.00000613 RMS(Int)= 0.00922997 Iteration 20 RMS(Cart)= 0.00000412 RMS(Int)= 0.00923153 Iteration 21 RMS(Cart)= 0.00000276 RMS(Int)= 0.00923258 Iteration 22 RMS(Cart)= 0.00000186 RMS(Int)= 0.00923328 Iteration 23 RMS(Cart)= 0.00000125 RMS(Int)= 0.00923375 Iteration 24 RMS(Cart)= 0.00000084 RMS(Int)= 0.00923407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184275 -0.552575 0.272809 2 6 0 0.104732 0.366073 1.469732 3 6 0 1.428930 0.078411 2.202524 4 6 0 2.649005 0.459960 1.363820 5 1 0 2.724027 -0.201271 0.492122 6 1 0 2.577093 1.492604 1.009142 7 1 0 3.569202 0.357632 1.946113 8 1 0 -1.146722 -0.281564 -0.174685 9 1 0 0.576458 -0.463107 -0.510392 10 1 0 -0.245906 -1.606008 0.566552 11 1 0 -0.717497 0.237635 2.183221 12 1 0 0.100209 1.421945 1.175128 13 6 0 1.492013 -1.334849 2.781945 14 1 0 0.618274 -1.545472 3.406163 15 1 0 1.522491 -2.070321 1.969179 16 1 0 2.391301 -1.465822 3.390552 17 17 0 1.465815 1.252386 3.656004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536251 0.000000 3 C 2.593140 1.540530 0.000000 4 C 3.200470 2.548206 1.528917 0.000000 5 H 2.937641 2.852771 2.163556 1.096682 0.000000 6 H 3.514271 2.755682 2.177701 1.094222 1.777108 7 H 4.209158 3.497078 2.173586 1.093754 1.772225 8 H 1.095445 2.165567 3.523448 4.162258 3.928584 9 H 1.095502 2.197944 2.894800 2.942818 2.384459 10 H 1.095356 2.197223 2.884224 3.644773 3.286233 11 H 2.135048 1.096186 2.152411 3.471913 3.859604 12 H 2.189484 1.096210 2.150843 2.730820 3.160022 13 C 3.117316 2.557261 1.528728 2.563405 2.836572 14 H 3.383466 2.769024 2.177821 3.509529 3.838321 15 H 2.845044 2.862779 2.163389 2.835104 2.668095 16 H 4.145834 3.503397 2.173068 2.807613 3.179731 17 Cl 4.174529 2.723578 1.868738 2.698515 3.702210 6 7 8 9 10 6 H 0.000000 7 H 1.774924 0.000000 8 H 4.291377 5.210210 0.000000 9 H 3.183761 3.957846 1.764938 0.000000 10 H 4.215046 4.507119 1.764951 1.772658 0.000000 11 H 3.715876 4.294928 2.452248 3.069350 2.497006 12 H 2.483444 3.709594 2.505748 2.573171 3.107839 13 C 3.509233 2.806745 4.100486 3.526707 2.828755 14 H 4.337348 3.802831 4.187498 4.063579 2.968815 15 H 3.837746 3.175612 3.862706 3.102642 2.304382 16 H 3.802357 2.607458 5.160522 4.417744 3.866458 17 Cl 2.880715 2.854566 4.883904 4.592682 4.543690 11 12 13 14 15 11 H 0.000000 12 H 1.757125 0.000000 13 C 2.777248 3.481220 0.000000 14 H 2.541524 3.748530 1.094272 0.000000 15 H 3.223355 3.853482 1.096557 1.777076 0.000000 16 H 3.744869 4.300745 1.093744 1.774884 1.772161 17 Cl 2.822350 2.836966 2.731016 2.934068 3.726791 16 17 16 H 0.000000 17 Cl 2.883686 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8819165 1.8399139 1.7622932 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.1909946693 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.61D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001299 0.001999 -0.000626 Rot= 0.999998 -0.000942 -0.001404 0.000623 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370276794 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002038842 0.002788104 -0.002755070 2 6 -0.003383794 -0.004261180 0.003692642 3 6 -0.001666439 0.005406584 0.000326191 4 6 0.001106819 -0.005224337 -0.000892380 5 1 0.000257831 -0.000136656 -0.000573619 6 1 -0.000490770 -0.000433130 0.000447278 7 1 0.000165441 -0.000120099 -0.000198741 8 1 0.000059129 0.000069058 -0.000091998 9 1 0.000098237 -0.000426776 -0.000506556 10 1 0.000026771 0.000581709 0.000387853 11 1 0.000661966 0.001822747 0.001854924 12 1 -0.000487206 -0.001226638 -0.002375567 13 6 0.002975870 0.000642238 -0.001640489 14 1 -0.000005821 0.000501203 -0.000234242 15 1 0.000171180 -0.000055886 0.000098940 16 1 0.000043070 -0.000087682 0.000017544 17 17 -0.001571125 0.000160743 0.002443291 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406584 RMS 0.001780288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005168938 RMS 0.001227057 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00315 0.00437 0.01662 0.03568 Eigenvalues --- 0.04453 0.05344 0.05485 0.05523 0.05632 Eigenvalues --- 0.05683 0.05709 0.07284 0.07940 0.08326 Eigenvalues --- 0.11245 0.13863 0.14653 0.15011 0.15269 Eigenvalues --- 0.15882 0.16157 0.16355 0.16565 0.16758 Eigenvalues --- 0.17809 0.18547 0.19089 0.25995 0.28130 Eigenvalues --- 0.30459 0.31339 0.32354 0.33690 0.33982 Eigenvalues --- 0.34131 0.34177 0.34253 0.34352 0.34544 Eigenvalues --- 0.34714 0.34764 0.34863 0.351141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.65740479D-04 EMin= 2.50574635D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03029948 RMS(Int)= 0.00048097 Iteration 2 RMS(Cart)= 0.00052650 RMS(Int)= 0.00008194 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008194 Iteration 1 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000191 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90309 0.00009 0.00000 0.00024 0.00024 2.90334 R2 2.07009 0.00000 0.00000 0.00002 0.00002 2.07011 R3 2.07020 0.00040 0.00000 0.00053 0.00053 2.07073 R4 2.06992 -0.00046 0.00000 -0.00078 -0.00078 2.06914 R5 2.91118 0.00063 0.00000 -0.00046 -0.00046 2.91072 R6 2.07149 0.00050 0.00000 -0.00001 -0.00001 2.07148 R7 2.07154 -0.00054 0.00000 -0.00018 -0.00018 2.07136 R8 2.88923 0.00002 0.00000 0.00012 0.00012 2.88935 R9 2.88888 -0.00146 0.00000 -0.00129 -0.00129 2.88759 R10 3.53140 0.00197 0.00000 0.00374 0.00374 3.53514 R11 2.07243 0.00056 0.00000 0.00058 0.00058 2.07301 R12 2.06778 -0.00052 0.00000 -0.00063 -0.00063 2.06715 R13 2.06690 0.00004 0.00000 0.00009 0.00009 2.06699 R14 2.06787 -0.00023 0.00000 0.00026 0.00026 2.06814 R15 2.07219 -0.00003 0.00000 -0.00021 -0.00021 2.07198 R16 2.06688 0.00006 0.00000 -0.00027 -0.00027 2.06661 A1 1.91306 0.00003 0.00000 0.00032 0.00032 1.91338 A2 1.95793 0.00092 0.00000 0.00163 0.00163 1.95956 A3 1.95707 -0.00094 0.00000 -0.00204 -0.00204 1.95503 A4 1.87324 -0.00029 0.00000 -0.00031 -0.00031 1.87292 A5 1.87344 0.00029 0.00000 0.00054 0.00054 1.87398 A6 1.88529 -0.00001 0.00000 -0.00012 -0.00011 1.88518 A7 2.00496 -0.00013 0.00000 -0.00018 -0.00035 2.00461 A8 1.87124 0.00289 0.00000 0.02894 0.02899 1.90023 A9 1.94530 -0.00289 0.00000 -0.02825 -0.02820 1.91711 A10 1.88942 -0.00128 0.00000 -0.00242 -0.00260 1.88682 A11 1.88730 0.00156 0.00000 0.00298 0.00277 1.89007 A12 1.85948 -0.00012 0.00000 -0.00029 -0.00007 1.85941 A13 1.95887 0.00147 0.00000 0.00958 0.00942 1.96829 A14 1.96968 0.00261 0.00000 0.00659 0.00655 1.97622 A15 1.84381 -0.00152 0.00000 -0.00193 -0.00212 1.84169 A16 1.98853 -0.00517 0.00000 -0.03318 -0.03309 1.95544 A17 1.82775 0.00305 0.00000 0.02438 0.02430 1.85205 A18 1.85996 -0.00022 0.00000 -0.00208 -0.00188 1.85809 A19 1.91787 0.00055 0.00000 -0.00038 -0.00038 1.91749 A20 1.94000 -0.00102 0.00000 -0.00127 -0.00127 1.93873 A21 1.93476 0.00041 0.00000 0.00168 0.00168 1.93644 A22 1.89216 0.00013 0.00000 -0.00048 -0.00048 1.89168 A23 1.88515 -0.00033 0.00000 -0.00003 -0.00003 1.88511 A24 1.89246 0.00027 0.00000 0.00048 0.00048 1.89295 A25 1.94035 -0.00079 0.00000 0.00012 0.00012 1.94047 A26 1.91800 0.00028 0.00000 0.00057 0.00057 1.91857 A27 1.93428 0.00020 0.00000 -0.00122 -0.00122 1.93306 A28 1.89221 0.00025 0.00000 0.00033 0.00033 1.89254 A29 1.89235 0.00025 0.00000 0.00005 0.00005 1.89240 A30 1.88522 -0.00017 0.00000 0.00018 0.00018 1.88540 D1 3.13005 0.00017 0.00000 0.03535 0.03534 -3.11779 D2 1.02971 -0.00019 0.00000 0.01773 0.01761 1.04732 D3 -0.99893 -0.00019 0.00000 0.01620 0.01633 -0.98259 D4 -1.07400 0.00041 0.00000 0.03621 0.03620 -1.03780 D5 3.10884 0.00005 0.00000 0.01859 0.01847 3.12731 D6 1.08020 0.00004 0.00000 0.01706 0.01719 1.09740 D7 1.05122 0.00038 0.00000 0.03575 0.03574 1.08696 D8 -1.04913 0.00002 0.00000 0.01814 0.01802 -1.03112 D9 -3.07776 0.00002 0.00000 0.01661 0.01674 -3.06103 D10 1.22173 -0.00435 0.00000 0.00000 0.00000 1.22173 D11 -1.05392 -0.00073 0.00000 0.03214 0.03220 -1.02172 D12 -3.07961 -0.00089 0.00000 0.03240 0.03236 -3.04725 D13 -2.97116 -0.00167 0.00000 0.03510 0.03508 -2.93608 D14 1.03638 0.00194 0.00000 0.06725 0.06728 1.10366 D15 -0.98931 0.00178 0.00000 0.06751 0.06744 -0.92187 D16 -0.96309 -0.00167 0.00000 0.03506 0.03509 -0.92800 D17 3.04445 0.00195 0.00000 0.06721 0.06729 3.11174 D18 1.01877 0.00178 0.00000 0.06746 0.06744 1.08621 D19 -1.17522 0.00025 0.00000 0.02614 0.02620 -1.14902 D20 0.91932 0.00012 0.00000 0.02447 0.02454 0.94385 D21 3.02548 0.00004 0.00000 0.02537 0.02543 3.05091 D22 1.09074 0.00063 0.00000 0.01434 0.01444 1.10518 D23 -3.09791 0.00050 0.00000 0.01268 0.01278 -3.08513 D24 -0.99174 0.00042 0.00000 0.01357 0.01367 -0.97807 D25 3.11625 -0.00037 0.00000 0.01010 0.00994 3.12618 D26 -1.07240 -0.00050 0.00000 0.00844 0.00827 -1.06413 D27 1.03377 -0.00057 0.00000 0.00933 0.00917 1.04293 D28 -0.92180 0.00013 0.00000 0.01046 0.01052 -0.91128 D29 1.17310 0.00012 0.00000 0.01132 0.01138 1.18448 D30 -3.02773 0.00021 0.00000 0.01115 0.01120 -3.01653 D31 3.10083 0.00036 0.00000 0.02100 0.02102 3.12185 D32 -1.08745 0.00034 0.00000 0.02186 0.02188 -1.06556 D33 0.99490 0.00043 0.00000 0.02169 0.02171 1.01661 D34 1.09423 -0.00046 0.00000 0.01036 0.01029 1.10452 D35 -3.09405 -0.00047 0.00000 0.01122 0.01115 -3.08290 D36 -1.01170 -0.00038 0.00000 0.01105 0.01097 -1.00073 Item Value Threshold Converged? Maximum Force 0.003268 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.092124 0.001800 NO RMS Displacement 0.030314 0.001200 NO Predicted change in Energy=-4.486779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194726 -0.559880 0.283813 2 6 0 0.096055 0.371353 1.470707 3 6 0 1.420273 0.089752 2.205302 4 6 0 2.648827 0.456493 1.372276 5 1 0 2.712090 -0.197230 0.493622 6 1 0 2.595393 1.493340 1.027763 7 1 0 3.566958 0.331580 1.953517 8 1 0 -1.139629 -0.269933 -0.188529 9 1 0 0.583845 -0.507733 -0.485500 10 1 0 -0.292541 -1.604726 0.596266 11 1 0 -0.720953 0.286385 2.196579 12 1 0 0.105396 1.413818 1.132110 13 6 0 1.509389 -1.329599 2.764252 14 1 0 0.633019 -1.570191 3.374029 15 1 0 1.568363 -2.052132 1.941655 16 1 0 2.403642 -1.447159 3.382683 17 17 0 1.429746 1.241519 3.679385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536380 0.000000 3 C 2.592752 1.540286 0.000000 4 C 3.209916 2.556087 1.528979 0.000000 5 H 2.936854 2.849845 2.163561 1.096990 0.000000 6 H 3.543154 2.775202 2.176595 1.093890 1.776781 7 H 4.211042 3.504547 2.174887 1.093805 1.772493 8 H 1.095454 2.165924 3.523195 4.161275 3.912333 9 H 1.095781 2.199426 2.880454 2.940274 2.363158 10 H 1.094942 2.195573 2.897238 3.674570 3.319546 11 H 2.156792 1.096181 2.150254 3.473303 3.862606 12 H 2.169139 1.096116 2.152625 2.728222 3.130175 13 C 3.106292 2.562032 1.528046 2.534964 2.807936 14 H 3.354895 2.771381 2.177407 3.489691 3.808451 15 H 2.843191 2.874502 2.163124 2.790124 2.616404 16 H 4.140262 3.505366 2.171482 2.779522 3.162931 17 Cl 4.172991 2.722899 1.870716 2.724918 3.723370 6 7 8 9 10 6 H 0.000000 7 H 1.775006 0.000000 8 H 4.305681 5.205972 0.000000 9 H 3.215678 3.943629 1.764966 0.000000 10 H 4.257272 4.526273 1.764974 1.772474 0.000000 11 H 3.717664 4.295033 2.484656 3.086530 2.514127 12 H 2.493451 3.718650 2.475720 2.556938 3.091454 13 C 3.487662 2.765935 4.105984 3.477496 2.832456 14 H 4.329099 3.773935 4.186260 4.003398 2.928109 15 H 3.802678 3.110724 3.879064 3.040646 2.339489 16 H 3.772128 2.561197 5.166641 4.376873 3.880509 17 Cl 2.907447 2.893836 4.883332 4.595835 4.535748 11 12 13 14 15 11 H 0.000000 12 H 1.757001 0.000000 13 C 2.812131 3.487323 0.000000 14 H 2.581957 3.769469 1.094411 0.000000 15 H 3.282471 3.848174 1.096447 1.777310 0.000000 16 H 3.764985 4.304904 1.093602 1.774913 1.772073 17 Cl 2.781457 2.876143 2.730286 2.938320 3.726534 16 17 16 H 0.000000 17 Cl 2.874977 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8661895 1.8481353 1.7526767 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0227373707 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.57D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004939 0.004175 0.003790 Rot= 0.999989 -0.002786 0.001604 -0.003285 Ang= -0.53 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370726355 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568524 0.000902236 -0.000744481 2 6 -0.001008289 -0.001704861 0.000839210 3 6 0.000248786 0.001895162 0.000448997 4 6 -0.000029073 -0.001103390 -0.000394600 5 1 -0.000033823 -0.000013697 -0.000034896 6 1 -0.000014387 0.000030249 0.000014184 7 1 -0.000018589 -0.000034291 0.000003500 8 1 0.000021228 0.000016861 -0.000023097 9 1 0.000053094 -0.000027904 0.000002802 10 1 -0.000009237 0.000008068 0.000044900 11 1 0.000025052 0.000090901 -0.000057035 12 1 -0.000045386 -0.000058046 -0.000155220 13 6 0.000061083 0.000029111 -0.000026689 14 1 0.000044105 -0.000014641 -0.000019739 15 1 -0.000005756 -0.000000504 -0.000013582 16 1 0.000018827 -0.000016278 0.000025180 17 17 0.000123840 0.000001022 0.000090565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895162 RMS 0.000477639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083545 RMS 0.000217063 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-04 DEPred=-4.49D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.2810D+00 5.7481D-01 Trust test= 1.00D+00 RLast= 1.92D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00316 0.00437 0.01636 0.03594 Eigenvalues --- 0.04433 0.05343 0.05480 0.05527 0.05630 Eigenvalues --- 0.05684 0.05710 0.07241 0.07961 0.08369 Eigenvalues --- 0.11206 0.13878 0.14682 0.15004 0.15271 Eigenvalues --- 0.15884 0.16163 0.16356 0.16566 0.16756 Eigenvalues --- 0.17816 0.18694 0.19033 0.25867 0.28142 Eigenvalues --- 0.30486 0.31361 0.32368 0.33691 0.33985 Eigenvalues --- 0.34131 0.34176 0.34254 0.34353 0.34548 Eigenvalues --- 0.34719 0.34766 0.34872 0.351201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.01979570D-06 EMin= 2.50580533D-03 Quartic linear search produced a step of 0.03987. Iteration 1 RMS(Cart)= 0.00403237 RMS(Int)= 0.00001455 Iteration 2 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90334 -0.00011 0.00001 -0.00032 -0.00031 2.90303 R2 2.07011 -0.00000 0.00000 -0.00003 -0.00003 2.07008 R3 2.07073 0.00003 0.00002 -0.00001 0.00001 2.07074 R4 2.06914 0.00001 -0.00003 0.00007 0.00004 2.06918 R5 2.91072 0.00024 -0.00002 0.00085 0.00083 2.91155 R6 2.07148 -0.00006 -0.00000 -0.00025 -0.00025 2.07123 R7 2.07136 -0.00001 -0.00001 0.00014 0.00013 2.07149 R8 2.88935 -0.00012 0.00000 -0.00023 -0.00023 2.88912 R9 2.88759 -0.00000 -0.00005 0.00020 0.00015 2.88774 R10 3.53514 0.00007 0.00015 -0.00064 -0.00050 3.53464 R11 2.07301 0.00003 0.00002 0.00001 0.00003 2.07304 R12 2.06715 0.00002 -0.00002 0.00010 0.00008 2.06723 R13 2.06699 -0.00001 0.00000 -0.00004 -0.00004 2.06695 R14 2.06814 -0.00004 0.00001 -0.00007 -0.00006 2.06807 R15 2.07198 0.00001 -0.00001 0.00003 0.00003 2.07201 R16 2.06661 0.00003 -0.00001 0.00009 0.00008 2.06669 A1 1.91338 0.00002 0.00001 -0.00005 -0.00004 1.91334 A2 1.95956 -0.00000 0.00006 -0.00002 0.00005 1.95961 A3 1.95503 -0.00006 -0.00008 -0.00025 -0.00033 1.95470 A4 1.87292 0.00000 -0.00001 0.00003 0.00002 1.87294 A5 1.87398 0.00002 0.00002 0.00023 0.00025 1.87423 A6 1.88518 0.00002 -0.00000 0.00008 0.00007 1.88525 A7 2.00461 -0.00010 -0.00001 0.00001 -0.00001 2.00460 A8 1.90023 0.00048 0.00116 -0.00005 0.00111 1.90134 A9 1.91711 -0.00051 -0.00112 -0.00078 -0.00190 1.91521 A10 1.88682 0.00006 -0.00010 0.00115 0.00103 1.88785 A11 1.89007 0.00011 0.00011 -0.00019 -0.00008 1.88998 A12 1.85941 -0.00002 -0.00000 -0.00013 -0.00012 1.85928 A13 1.96829 0.00001 0.00038 -0.00082 -0.00046 1.96783 A14 1.97622 0.00011 0.00026 -0.00038 -0.00012 1.97611 A15 1.84169 0.00014 -0.00008 0.00185 0.00175 1.84345 A16 1.95544 -0.00047 -0.00132 -0.00001 -0.00133 1.95411 A17 1.85205 0.00033 0.00097 -0.00079 0.00017 1.85222 A18 1.85809 -0.00007 -0.00007 0.00034 0.00027 1.85836 A19 1.91749 -0.00003 -0.00002 -0.00006 -0.00008 1.91741 A20 1.93873 -0.00002 -0.00005 0.00008 0.00003 1.93877 A21 1.93644 -0.00002 0.00007 -0.00032 -0.00025 1.93619 A22 1.89168 0.00002 -0.00002 0.00010 0.00008 1.89176 A23 1.88511 0.00002 -0.00000 0.00010 0.00009 1.88521 A24 1.89295 0.00003 0.00002 0.00011 0.00013 1.89308 A25 1.94047 0.00004 0.00000 0.00042 0.00042 1.94089 A26 1.91857 -0.00002 0.00002 -0.00033 -0.00031 1.91826 A27 1.93306 0.00002 -0.00005 0.00020 0.00015 1.93321 A28 1.89254 -0.00001 0.00001 -0.00019 -0.00018 1.89236 A29 1.89240 -0.00002 0.00000 -0.00017 -0.00017 1.89223 A30 1.88540 0.00000 0.00001 0.00006 0.00007 1.88547 D1 -3.11779 0.00025 0.00141 0.00737 0.00878 -3.10902 D2 1.04732 -0.00012 0.00070 0.00591 0.00661 1.05393 D3 -0.98259 -0.00008 0.00065 0.00653 0.00719 -0.97541 D4 -1.03780 0.00027 0.00144 0.00736 0.00881 -1.02900 D5 3.12731 -0.00010 0.00074 0.00590 0.00664 3.13394 D6 1.09740 -0.00006 0.00069 0.00652 0.00721 1.10461 D7 1.08696 0.00024 0.00143 0.00727 0.00869 1.09565 D8 -1.03112 -0.00012 0.00072 0.00581 0.00652 -1.02459 D9 -3.06103 -0.00008 0.00067 0.00643 0.00710 -3.05392 D10 1.22173 -0.00108 0.00000 0.00000 0.00000 1.22173 D11 -1.02172 -0.00054 0.00128 0.00108 0.00236 -1.01935 D12 -3.04725 -0.00060 0.00129 -0.00027 0.00102 -3.04623 D13 -2.93608 -0.00049 0.00140 0.00081 0.00220 -2.93388 D14 1.10366 0.00006 0.00268 0.00188 0.00457 1.10822 D15 -0.92187 -0.00000 0.00269 0.00054 0.00322 -0.91865 D16 -0.92800 -0.00043 0.00140 0.00115 0.00255 -0.92545 D17 3.11174 0.00012 0.00268 0.00223 0.00491 3.11665 D18 1.08621 0.00006 0.00269 0.00088 0.00357 1.08978 D19 -1.14902 0.00022 0.00104 0.00434 0.00538 -1.14364 D20 0.94385 0.00022 0.00098 0.00447 0.00545 0.94931 D21 3.05091 0.00023 0.00101 0.00446 0.00547 3.05639 D22 1.10518 -0.00002 0.00058 0.00309 0.00367 1.10885 D23 -3.08513 -0.00003 0.00051 0.00322 0.00374 -3.08139 D24 -0.97807 -0.00002 0.00055 0.00321 0.00376 -0.97431 D25 3.12618 -0.00015 0.00040 0.00302 0.00341 3.12959 D26 -1.06413 -0.00016 0.00033 0.00315 0.00348 -1.06065 D27 1.04293 -0.00015 0.00037 0.00314 0.00350 1.04643 D28 -0.91128 -0.00016 0.00042 -0.00077 -0.00035 -0.91163 D29 1.18448 -0.00016 0.00045 -0.00095 -0.00050 1.18399 D30 -3.01653 -0.00017 0.00045 -0.00096 -0.00051 -3.01704 D31 3.12185 0.00014 0.00084 0.00072 0.00156 3.12341 D32 -1.06556 0.00014 0.00087 0.00053 0.00140 -1.06416 D33 1.01661 0.00014 0.00087 0.00053 0.00139 1.01800 D34 1.10452 0.00003 0.00041 0.00148 0.00188 1.10640 D35 -3.08290 0.00002 0.00044 0.00129 0.00173 -3.08117 D36 -1.00073 0.00002 0.00044 0.00128 0.00172 -0.99901 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.015771 0.001800 NO RMS Displacement 0.004033 0.001200 NO Predicted change in Energy=-2.671821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194913 -0.561155 0.284845 2 6 0 0.095184 0.371110 1.470882 3 6 0 1.419791 0.090670 2.206142 4 6 0 2.647799 0.457482 1.372563 5 1 0 2.708142 -0.193364 0.491551 6 1 0 2.596267 1.495698 1.031776 7 1 0 3.566379 0.328282 1.952117 8 1 0 -1.135353 -0.266429 -0.193374 9 1 0 0.588176 -0.515895 -0.480317 10 1 0 -0.300887 -1.604511 0.599680 11 1 0 -0.722352 0.288846 2.196272 12 1 0 0.105279 1.412620 1.129148 13 6 0 1.510688 -1.329317 2.763403 14 1 0 0.634657 -1.572275 3.372669 15 1 0 1.570743 -2.050524 1.939704 16 1 0 2.404989 -1.446615 3.381887 17 17 0 1.430557 1.241032 3.680980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536216 0.000000 3 C 2.592977 1.540727 0.000000 4 C 3.209636 2.555968 1.528859 0.000000 5 H 2.933552 2.846977 2.163411 1.097007 0.000000 6 H 3.546722 2.777217 2.176542 1.093930 1.776876 7 H 4.209301 3.504657 2.174587 1.093785 1.772552 8 H 1.095438 2.165739 3.523345 4.157937 3.904730 9 H 1.095787 2.199318 2.876903 2.936439 2.354318 10 H 1.094963 2.195210 2.900878 3.680205 3.325250 11 H 2.157371 1.096049 2.151313 3.473449 3.860945 12 H 2.167660 1.096187 2.153000 2.726893 3.124197 13 C 3.105221 2.562365 1.528125 2.533793 2.808131 14 H 3.353388 2.772106 2.177753 3.488994 3.808094 15 H 2.841535 2.874262 2.162981 2.787793 2.615314 16 H 4.139469 3.505890 2.171689 2.778835 3.164899 17 Cl 4.174179 2.724797 1.870453 2.724779 3.723194 6 7 8 9 10 6 H 0.000000 7 H 1.775107 0.000000 8 H 4.304773 5.202221 0.000000 9 H 3.219529 3.936886 1.764971 0.000000 10 H 4.265150 4.529958 1.765144 1.772544 0.000000 11 H 3.718303 4.295857 2.487832 3.086944 2.512278 12 H 2.494274 3.719177 2.471323 2.557877 3.090046 13 C 3.486793 2.762551 4.107772 3.469064 2.835354 14 H 4.328990 3.771615 4.189849 3.995448 2.926730 15 H 3.801542 3.105066 3.880202 3.029361 2.344694 16 H 3.770519 2.557993 5.168109 4.368487 3.884247 17 Cl 2.905515 2.895482 4.885382 4.594867 4.537557 11 12 13 14 15 11 H 0.000000 12 H 1.756870 0.000000 13 C 2.815414 3.487718 0.000000 14 H 2.586340 3.771369 1.094378 0.000000 15 H 3.285843 3.846810 1.096461 1.777180 0.000000 16 H 3.767993 4.305661 1.093644 1.774810 1.772164 17 Cl 2.783170 2.880564 2.730397 2.939934 3.726398 16 17 16 H 0.000000 17 Cl 2.874443 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8687121 1.8474025 1.7519842 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0108338821 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.57D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000872 0.000420 0.001619 Rot= 1.000000 -0.000142 -0.000144 -0.000134 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370729281 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521557 0.000699640 -0.000643606 2 6 -0.000712945 -0.001328391 0.000784851 3 6 0.000177349 0.001638682 0.000322767 4 6 -0.000004909 -0.000969945 -0.000439333 5 1 -0.000003060 0.000004022 -0.000004508 6 1 -0.000002933 -0.000001057 -0.000000105 7 1 0.000008860 -0.000005210 -0.000001597 8 1 0.000000666 -0.000010586 -0.000011285 9 1 0.000019803 -0.000010754 0.000003556 10 1 0.000004900 -0.000010477 -0.000006142 11 1 -0.000006890 0.000004802 -0.000008361 12 1 0.000001748 -0.000011248 0.000000575 13 6 -0.000012877 0.000006877 0.000009354 14 1 0.000007041 0.000000005 0.000000295 15 1 -0.000008297 -0.000003487 -0.000006249 16 1 0.000003502 0.000003539 -0.000004766 17 17 0.000006483 -0.000006411 0.000004554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638682 RMS 0.000396588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937879 RMS 0.000181517 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.93D-06 DEPred=-2.67D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 1.2810D+00 8.4661D-02 Trust test= 1.10D+00 RLast= 2.82D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.00320 0.00420 0.01579 0.03603 Eigenvalues --- 0.04431 0.05333 0.05479 0.05524 0.05634 Eigenvalues --- 0.05685 0.05710 0.07234 0.07929 0.08352 Eigenvalues --- 0.11247 0.13920 0.14692 0.14895 0.15265 Eigenvalues --- 0.15910 0.16172 0.16340 0.16531 0.16810 Eigenvalues --- 0.17825 0.18655 0.18902 0.25382 0.28386 Eigenvalues --- 0.30793 0.31271 0.32500 0.33677 0.33989 Eigenvalues --- 0.34128 0.34183 0.34252 0.34355 0.34552 Eigenvalues --- 0.34644 0.34774 0.34928 0.351641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.30864091D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12334 -0.12334 Iteration 1 RMS(Cart)= 0.00083160 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90303 -0.00000 -0.00004 0.00005 0.00001 2.90304 R2 2.07008 0.00000 -0.00000 0.00000 -0.00000 2.07008 R3 2.07074 0.00001 0.00000 0.00002 0.00002 2.07076 R4 2.06918 0.00001 0.00000 0.00002 0.00002 2.06920 R5 2.91155 -0.00003 0.00010 -0.00010 0.00000 2.91155 R6 2.07123 -0.00000 -0.00003 0.00001 -0.00002 2.07121 R7 2.07149 -0.00001 0.00002 -0.00003 -0.00001 2.07148 R8 2.88912 0.00001 -0.00003 0.00007 0.00004 2.88916 R9 2.88774 -0.00001 0.00002 -0.00002 -0.00000 2.88773 R10 3.53464 -0.00000 -0.00006 -0.00011 -0.00017 3.53448 R11 2.07304 0.00000 0.00000 -0.00001 -0.00001 2.07303 R12 2.06723 -0.00000 0.00001 -0.00002 -0.00001 2.06722 R13 2.06695 0.00001 -0.00000 0.00003 0.00002 2.06698 R14 2.06807 -0.00001 -0.00001 -0.00001 -0.00002 2.06805 R15 2.07201 0.00001 0.00000 0.00002 0.00002 2.07203 R16 2.06669 -0.00000 0.00001 -0.00000 0.00001 2.06670 A1 1.91334 0.00002 -0.00000 0.00021 0.00020 1.91354 A2 1.95961 -0.00001 0.00001 -0.00010 -0.00009 1.95952 A3 1.95470 0.00001 -0.00004 0.00005 0.00001 1.95471 A4 1.87294 0.00000 0.00000 0.00002 0.00002 1.87297 A5 1.87423 -0.00001 0.00003 -0.00004 -0.00001 1.87423 A6 1.88525 -0.00001 0.00001 -0.00014 -0.00013 1.88512 A7 2.00460 -0.00010 -0.00000 -0.00036 -0.00036 2.00424 A8 1.90134 0.00041 0.00014 0.00002 0.00016 1.90150 A9 1.91521 -0.00036 -0.00023 0.00018 -0.00005 1.91515 A10 1.88785 0.00003 0.00013 0.00014 0.00026 1.88812 A11 1.88998 0.00004 -0.00001 0.00002 0.00001 1.88999 A12 1.85928 -0.00002 -0.00002 0.00003 0.00001 1.85930 A13 1.96783 0.00006 -0.00006 -0.00025 -0.00030 1.96753 A14 1.97611 0.00003 -0.00001 -0.00011 -0.00013 1.97598 A15 1.84345 0.00004 0.00022 0.00012 0.00034 1.84379 A16 1.95411 -0.00037 -0.00016 0.00020 0.00004 1.95415 A17 1.85222 0.00032 0.00002 0.00005 0.00007 1.85230 A18 1.85836 -0.00004 0.00003 0.00000 0.00004 1.85839 A19 1.91741 -0.00000 -0.00001 0.00001 0.00000 1.91741 A20 1.93877 -0.00000 0.00000 -0.00003 -0.00003 1.93874 A21 1.93619 0.00001 -0.00003 0.00007 0.00004 1.93624 A22 1.89176 -0.00000 0.00001 -0.00004 -0.00003 1.89173 A23 1.88521 -0.00000 0.00001 -0.00003 -0.00002 1.88519 A24 1.89308 0.00000 0.00002 0.00001 0.00003 1.89311 A25 1.94089 0.00001 0.00005 -0.00004 0.00001 1.94090 A26 1.91826 -0.00000 -0.00004 -0.00001 -0.00005 1.91822 A27 1.93321 -0.00001 0.00002 -0.00001 0.00001 1.93323 A28 1.89236 -0.00000 -0.00002 -0.00001 -0.00004 1.89232 A29 1.89223 0.00000 -0.00002 0.00004 0.00001 1.89224 A30 1.88547 0.00000 0.00001 0.00003 0.00004 1.88551 D1 -3.10902 0.00020 0.00108 0.00007 0.00115 -3.10787 D2 1.05393 -0.00009 0.00082 0.00012 0.00093 1.05486 D3 -0.97541 -0.00010 0.00089 -0.00003 0.00086 -0.97455 D4 -1.02900 0.00020 0.00109 0.00017 0.00125 -1.02775 D5 3.13394 -0.00008 0.00082 0.00022 0.00104 3.13498 D6 1.10461 -0.00009 0.00089 0.00007 0.00096 1.10557 D7 1.09565 0.00019 0.00107 -0.00005 0.00102 1.09667 D8 -1.02459 -0.00009 0.00080 -0.00000 0.00080 -1.02379 D9 -3.05392 -0.00011 0.00088 -0.00015 0.00073 -3.05320 D10 1.22173 -0.00094 0.00000 0.00000 0.00000 1.22173 D11 -1.01935 -0.00050 0.00029 0.00003 0.00033 -1.01903 D12 -3.04623 -0.00050 0.00013 0.00001 0.00014 -3.04609 D13 -2.93388 -0.00045 0.00027 -0.00011 0.00016 -2.93372 D14 1.10822 -0.00002 0.00056 -0.00008 0.00049 1.10871 D15 -0.91865 -0.00001 0.00040 -0.00010 0.00030 -0.91835 D16 -0.92545 -0.00043 0.00031 0.00000 0.00032 -0.92513 D17 3.11665 -0.00000 0.00061 0.00004 0.00064 3.11730 D18 1.08978 0.00000 0.00044 0.00002 0.00046 1.09024 D19 -1.14364 0.00017 0.00066 0.00027 0.00093 -1.14271 D20 0.94931 0.00016 0.00067 0.00021 0.00088 0.95019 D21 3.05639 0.00017 0.00068 0.00025 0.00093 3.05731 D22 1.10885 -0.00006 0.00045 0.00008 0.00053 1.10938 D23 -3.08139 -0.00006 0.00046 0.00002 0.00048 -3.08091 D24 -0.97431 -0.00006 0.00046 0.00006 0.00053 -0.97378 D25 3.12959 -0.00010 0.00042 0.00021 0.00063 3.13022 D26 -1.06065 -0.00010 0.00043 0.00016 0.00059 -1.06006 D27 1.04643 -0.00010 0.00043 0.00020 0.00063 1.04706 D28 -0.91163 -0.00009 -0.00004 -0.00122 -0.00126 -0.91289 D29 1.18399 -0.00009 -0.00006 -0.00127 -0.00133 1.18266 D30 -3.01704 -0.00009 -0.00006 -0.00124 -0.00130 -3.01834 D31 3.12341 0.00013 0.00019 -0.00096 -0.00077 3.12264 D32 -1.06416 0.00013 0.00017 -0.00101 -0.00083 -1.06499 D33 1.01800 0.00013 0.00017 -0.00098 -0.00080 1.01719 D34 1.10640 -0.00005 0.00023 -0.00113 -0.00090 1.10551 D35 -3.08117 -0.00005 0.00021 -0.00118 -0.00096 -3.08213 D36 -0.99901 -0.00005 0.00021 -0.00114 -0.00093 -0.99994 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002549 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-1.127211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194455 -0.561413 0.285111 2 6 0 0.095083 0.371208 1.471013 3 6 0 1.419652 0.090831 2.206371 4 6 0 2.647446 0.457742 1.372483 5 1 0 2.707153 -0.192526 0.491008 6 1 0 2.596111 1.496192 1.032396 7 1 0 3.566270 0.327815 1.951511 8 1 0 -1.134208 -0.266455 -0.194314 9 1 0 0.589525 -0.517024 -0.479203 10 1 0 -0.301295 -1.604588 0.600296 11 1 0 -0.722663 0.289211 2.196182 12 1 0 0.105319 1.412591 1.128924 13 6 0 1.510542 -1.329296 2.763270 14 1 0 0.635049 -1.572027 3.373379 15 1 0 1.569400 -2.050346 1.939332 16 1 0 2.405446 -1.447095 3.380797 17 17 0 1.430775 1.240834 3.681374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536222 0.000000 3 C 2.592682 1.540728 0.000000 4 C 3.208965 2.555729 1.528879 0.000000 5 H 2.932200 2.846246 2.163428 1.097001 0.000000 6 H 3.546749 2.777249 2.176537 1.093926 1.776851 7 H 4.208405 3.504554 2.174646 1.093797 1.772543 8 H 1.095438 2.165892 3.523229 4.156948 3.902715 9 H 1.095797 2.199267 2.875918 2.934953 2.351798 10 H 1.094975 2.195231 2.900962 3.680293 3.325150 11 H 2.157488 1.096039 2.151505 3.473402 3.860483 12 H 2.167620 1.096179 2.153001 2.726439 3.122959 13 C 3.104502 2.562258 1.528122 2.533839 2.808433 14 H 3.353627 2.772494 2.177752 3.489024 3.808504 15 H 2.839816 2.873475 2.162954 2.788190 2.616031 16 H 4.138501 3.505892 2.171700 2.778541 3.164783 17 Cl 4.174215 2.725072 1.870365 2.724794 3.723184 6 7 8 9 10 6 H 0.000000 7 H 1.775130 0.000000 8 H 4.304302 5.201175 0.000000 9 H 3.219372 3.934862 1.764993 0.000000 10 H 4.265737 4.529683 1.765149 1.772477 0.000000 11 H 3.718261 4.296080 2.488495 3.086995 2.512147 12 H 2.494063 3.719082 2.471150 2.558113 3.090009 13 C 3.486799 2.762423 4.107510 3.467231 2.834961 14 H 4.328964 3.771361 4.190850 3.994683 2.927079 15 H 3.801920 3.105364 3.878686 3.026639 2.343335 16 H 3.770183 2.557474 5.167638 4.366028 3.883612 17 Cl 2.905220 2.895923 4.885900 4.594363 4.537570 11 12 13 14 15 11 H 0.000000 12 H 1.756866 0.000000 13 C 2.815735 3.487647 0.000000 14 H 2.587158 3.771756 1.094367 0.000000 15 H 3.285278 3.846066 1.096472 1.777158 0.000000 16 H 3.768705 4.305731 1.093649 1.774815 1.772204 17 Cl 2.783645 2.881204 2.730356 2.939427 3.726365 16 17 16 H 0.000000 17 Cl 2.874942 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8696508 1.8472954 1.7521073 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0171404373 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.57D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000072 0.000196 0.000327 Rot= 1.000000 -0.000038 -0.000018 -0.000014 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370729400 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510966 0.000679604 -0.000652546 2 6 -0.000702101 -0.001320171 0.000772957 3 6 0.000178214 0.001618844 0.000296701 4 6 0.000011861 -0.000975278 -0.000419763 5 1 0.000002618 0.000001978 0.000000387 6 1 -0.000002704 0.000000587 -0.000000644 7 1 0.000002100 0.000001287 -0.000001441 8 1 0.000000598 -0.000003853 -0.000003685 9 1 0.000002865 -0.000003425 0.000000565 10 1 -0.000001437 0.000001298 -0.000004509 11 1 -0.000005685 -0.000004481 -0.000001610 12 1 0.000000896 -0.000001778 0.000005036 13 6 0.000003016 0.000000912 0.000003476 14 1 -0.000000464 0.000000396 0.000001091 15 1 0.000003633 0.000000740 0.000007406 16 1 -0.000000718 0.000003949 -0.000001633 17 17 -0.000003658 -0.000000609 -0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618844 RMS 0.000392336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930035 RMS 0.000179101 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-07 DEPred=-1.13D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.95D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00224 0.00318 0.00445 0.01674 0.03651 Eigenvalues --- 0.04467 0.05355 0.05476 0.05535 0.05645 Eigenvalues --- 0.05682 0.05711 0.07091 0.07970 0.08362 Eigenvalues --- 0.11131 0.13869 0.14592 0.14729 0.15608 Eigenvalues --- 0.15866 0.16135 0.16258 0.16498 0.16716 Eigenvalues --- 0.17781 0.18198 0.19324 0.24979 0.27786 Eigenvalues --- 0.30419 0.31318 0.32270 0.33645 0.33996 Eigenvalues --- 0.34124 0.34190 0.34281 0.34392 0.34549 Eigenvalues --- 0.34658 0.34775 0.34933 0.350811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.92125617D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98347 0.06010 -0.04356 Iteration 1 RMS(Cart)= 0.00024775 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90304 0.00000 -0.00001 0.00001 -0.00000 2.90304 R2 2.07008 0.00000 -0.00000 0.00000 0.00000 2.07008 R3 2.07076 0.00000 0.00000 0.00000 0.00000 2.07076 R4 2.06920 -0.00000 0.00000 -0.00001 -0.00001 2.06919 R5 2.91155 -0.00001 0.00004 -0.00005 -0.00001 2.91154 R6 2.07121 0.00000 -0.00001 0.00002 0.00001 2.07123 R7 2.07148 -0.00000 0.00001 -0.00001 -0.00001 2.07147 R8 2.88916 0.00001 -0.00001 0.00004 0.00003 2.88920 R9 2.88773 -0.00000 0.00001 -0.00003 -0.00002 2.88771 R10 3.53448 -0.00000 -0.00002 0.00004 0.00002 3.53450 R11 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 R12 2.06722 0.00000 0.00000 -0.00000 -0.00000 2.06722 R13 2.06698 0.00000 -0.00000 0.00001 0.00001 2.06698 R14 2.06805 0.00000 -0.00000 0.00000 -0.00000 2.06805 R15 2.07203 -0.00001 0.00000 -0.00001 -0.00001 2.07202 R16 2.06670 -0.00000 0.00000 -0.00001 -0.00000 2.06669 A1 1.91354 0.00000 -0.00001 0.00003 0.00003 1.91357 A2 1.95952 -0.00000 0.00000 0.00000 0.00000 1.95952 A3 1.95471 0.00000 -0.00001 0.00002 0.00001 1.95472 A4 1.87297 -0.00000 0.00000 -0.00001 -0.00001 1.87295 A5 1.87423 -0.00000 0.00001 -0.00003 -0.00002 1.87421 A6 1.88512 -0.00000 0.00001 -0.00002 -0.00002 1.88510 A7 2.00424 -0.00000 0.00001 -0.00001 -0.00001 2.00423 A8 1.90150 0.00038 0.00005 -0.00008 -0.00003 1.90147 A9 1.91515 -0.00038 -0.00008 0.00011 0.00003 1.91518 A10 1.88812 -0.00001 0.00004 0.00002 0.00006 1.88818 A11 1.88999 0.00001 -0.00000 -0.00004 -0.00004 1.88995 A12 1.85930 -0.00000 -0.00001 -0.00000 -0.00001 1.85929 A13 1.96753 0.00009 -0.00001 -0.00015 -0.00016 1.96737 A14 1.97598 0.00005 -0.00000 0.00015 0.00014 1.97612 A15 1.84379 0.00001 0.00007 -0.00008 -0.00001 1.84378 A16 1.95415 -0.00040 -0.00006 0.00013 0.00008 1.95422 A17 1.85230 0.00032 0.00001 -0.00003 -0.00002 1.85228 A18 1.85839 -0.00003 0.00001 -0.00005 -0.00004 1.85835 A19 1.91741 0.00000 -0.00000 0.00003 0.00003 1.91744 A20 1.93874 -0.00000 0.00000 -0.00004 -0.00004 1.93870 A21 1.93624 0.00000 -0.00001 0.00005 0.00003 1.93627 A22 1.89173 -0.00000 0.00000 -0.00001 -0.00001 1.89172 A23 1.88519 -0.00000 0.00000 -0.00003 -0.00002 1.88516 A24 1.89311 -0.00000 0.00001 -0.00000 0.00000 1.89311 A25 1.94090 -0.00000 0.00002 -0.00001 0.00001 1.94091 A26 1.91822 0.00001 -0.00001 0.00006 0.00005 1.91827 A27 1.93323 -0.00001 0.00001 -0.00005 -0.00004 1.93318 A28 1.89232 -0.00000 -0.00001 0.00001 0.00000 1.89233 A29 1.89224 0.00000 -0.00001 0.00001 -0.00000 1.89224 A30 1.88551 -0.00000 0.00000 -0.00002 -0.00002 1.88549 D1 -3.10787 0.00019 0.00036 0.00016 0.00052 -3.10735 D2 1.05486 -0.00009 0.00027 0.00020 0.00047 1.05533 D3 -0.97455 -0.00009 0.00030 0.00019 0.00048 -0.97407 D4 -1.02775 0.00019 0.00036 0.00016 0.00053 -1.02722 D5 3.13498 -0.00009 0.00027 0.00021 0.00048 3.13546 D6 1.10557 -0.00009 0.00030 0.00019 0.00049 1.10606 D7 1.09667 0.00019 0.00036 0.00015 0.00052 1.09719 D8 -1.02379 -0.00009 0.00027 0.00020 0.00047 -1.02332 D9 -3.05320 -0.00009 0.00030 0.00018 0.00048 -3.05272 D10 1.22173 -0.00093 0.00000 0.00000 0.00000 1.22173 D11 -1.01903 -0.00050 0.00010 -0.00019 -0.00009 -1.01912 D12 -3.04609 -0.00049 0.00004 -0.00015 -0.00011 -3.04620 D13 -2.93372 -0.00044 0.00009 -0.00010 -0.00000 -2.93372 D14 1.10871 -0.00001 0.00019 -0.00028 -0.00009 1.10862 D15 -0.91835 -0.00001 0.00014 -0.00025 -0.00011 -0.91846 D16 -0.92513 -0.00044 0.00011 -0.00011 -0.00000 -0.92514 D17 3.11730 -0.00001 0.00020 -0.00030 -0.00009 3.11720 D18 1.09024 -0.00001 0.00015 -0.00026 -0.00011 1.09012 D19 -1.14271 0.00015 0.00022 -0.00032 -0.00010 -1.14281 D20 0.95019 0.00015 0.00022 -0.00034 -0.00012 0.95007 D21 3.05731 0.00015 0.00022 -0.00034 -0.00011 3.05720 D22 1.10938 -0.00005 0.00015 -0.00013 0.00002 1.10940 D23 -3.08091 -0.00005 0.00015 -0.00015 0.00001 -3.08090 D24 -0.97378 -0.00005 0.00016 -0.00014 0.00001 -0.97377 D25 3.13022 -0.00010 0.00014 -0.00014 -0.00000 3.13022 D26 -1.06006 -0.00010 0.00014 -0.00016 -0.00002 -1.06008 D27 1.04706 -0.00010 0.00014 -0.00015 -0.00001 1.04705 D28 -0.91289 -0.00007 0.00001 -0.00006 -0.00005 -0.91294 D29 1.18266 -0.00006 0.00000 -0.00001 -0.00001 1.18265 D30 -3.01834 -0.00006 -0.00000 -0.00002 -0.00002 -3.01836 D31 3.12264 0.00011 0.00008 -0.00010 -0.00002 3.12263 D32 -1.06499 0.00012 0.00007 -0.00005 0.00003 -1.06497 D33 1.01719 0.00011 0.00007 -0.00006 0.00001 1.01720 D34 1.10551 -0.00005 0.00010 -0.00010 -0.00001 1.10550 D35 -3.08213 -0.00005 0.00009 -0.00005 0.00004 -3.08209 D36 -0.99994 -0.00005 0.00009 -0.00007 0.00002 -0.99992 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.225881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,10) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5407 -DE/DX = 0.0 ! ! R6 R(2,11) 1.096 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5289 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5281 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8704 -DE/DX = 0.0 ! ! R11 R(4,5) 1.097 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0965 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.638 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.272 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9967 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.313 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3852 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0093 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8343 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.9481 -DE/DX = 0.0004 ! ! A9 A(1,2,12) 109.7302 -DE/DX = -0.0004 ! ! A10 A(3,2,11) 108.1812 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.2883 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.5299 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7312 -DE/DX = 0.0001 ! ! A14 A(2,3,13) 113.2153 -DE/DX = 0.0 ! ! A15 A(2,3,17) 105.6413 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.9645 -DE/DX = -0.0004 ! ! A17 A(4,3,17) 106.1289 -DE/DX = 0.0003 ! ! A18 A(13,3,17) 106.4781 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8597 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0815 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9383 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3882 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0132 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.467 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.2055 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9058 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.7657 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4221 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4174 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0318 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.0677 -DE/DX = 0.0002 ! ! D2 D(8,1,2,11) 60.439 -DE/DX = -0.0001 ! ! D3 D(8,1,2,12) -55.8377 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -58.8855 -DE/DX = 0.0002 ! ! D5 D(9,1,2,11) 179.6212 -DE/DX = -0.0001 ! ! D6 D(9,1,2,12) 63.3445 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 62.8346 -DE/DX = 0.0002 ! ! D8 D(10,1,2,11) -58.6587 -DE/DX = -0.0001 ! ! D9 D(10,1,2,12) -174.9354 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 69.9999 -DE/DX = -0.0009 ! ! D11 D(1,2,3,13) -58.3859 -DE/DX = -0.0005 ! ! D12 D(1,2,3,17) -174.5279 -DE/DX = -0.0005 ! ! D13 D(11,2,3,4) -168.0898 -DE/DX = -0.0004 ! ! D14 D(11,2,3,13) 63.5244 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -52.6176 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -53.0063 -DE/DX = -0.0004 ! ! D17 D(12,2,3,13) 178.6079 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 62.4659 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -65.4723 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) 54.4418 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 175.1712 -DE/DX = 0.0001 ! ! D22 D(13,3,4,5) 63.5628 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -176.5231 -DE/DX = -0.0001 ! ! D24 D(13,3,4,7) -55.7937 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) 179.3487 -DE/DX = -0.0001 ! ! D26 D(17,3,4,6) -60.7372 -DE/DX = -0.0001 ! ! D27 D(17,3,4,7) 59.9922 -DE/DX = -0.0001 ! ! D28 D(2,3,13,14) -52.3049 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 67.7612 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -172.9382 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 178.9143 -DE/DX = 0.0001 ! ! D32 D(4,3,13,15) -61.0197 -DE/DX = 0.0001 ! ! D33 D(4,3,13,16) 58.2809 -DE/DX = 0.0001 ! ! D34 D(17,3,13,14) 63.3409 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -176.5931 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -57.2925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01188133 RMS(Int)= 0.00789387 Iteration 2 RMS(Cart)= 0.00007988 RMS(Int)= 0.00789369 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00789369 Iteration 1 RMS(Cart)= 0.00797633 RMS(Int)= 0.00529707 Iteration 2 RMS(Cart)= 0.00535583 RMS(Int)= 0.00585211 Iteration 3 RMS(Cart)= 0.00359624 RMS(Int)= 0.00673401 Iteration 4 RMS(Cart)= 0.00241479 RMS(Int)= 0.00747854 Iteration 5 RMS(Cart)= 0.00162152 RMS(Int)= 0.00802770 Iteration 6 RMS(Cart)= 0.00108886 RMS(Int)= 0.00841413 Iteration 7 RMS(Cart)= 0.00073119 RMS(Int)= 0.00868048 Iteration 8 RMS(Cart)= 0.00049101 RMS(Int)= 0.00886213 Iteration 9 RMS(Cart)= 0.00032973 RMS(Int)= 0.00898530 Iteration 10 RMS(Cart)= 0.00022142 RMS(Int)= 0.00906852 Iteration 11 RMS(Cart)= 0.00014870 RMS(Int)= 0.00912463 Iteration 12 RMS(Cart)= 0.00009985 RMS(Int)= 0.00916240 Iteration 13 RMS(Cart)= 0.00006706 RMS(Int)= 0.00918782 Iteration 14 RMS(Cart)= 0.00004503 RMS(Int)= 0.00920490 Iteration 15 RMS(Cart)= 0.00003024 RMS(Int)= 0.00921638 Iteration 16 RMS(Cart)= 0.00002031 RMS(Int)= 0.00922410 Iteration 17 RMS(Cart)= 0.00001364 RMS(Int)= 0.00922928 Iteration 18 RMS(Cart)= 0.00000916 RMS(Int)= 0.00923276 Iteration 19 RMS(Cart)= 0.00000615 RMS(Int)= 0.00923510 Iteration 20 RMS(Cart)= 0.00000413 RMS(Int)= 0.00923667 Iteration 21 RMS(Cart)= 0.00000277 RMS(Int)= 0.00923773 Iteration 22 RMS(Cart)= 0.00000186 RMS(Int)= 0.00923843 Iteration 23 RMS(Cart)= 0.00000125 RMS(Int)= 0.00923891 Iteration 24 RMS(Cart)= 0.00000084 RMS(Int)= 0.00923923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208014 -0.584366 0.301881 2 6 0 0.117277 0.380745 1.452118 3 6 0 1.432594 0.079640 2.195859 4 6 0 2.659588 0.490176 1.381200 5 1 0 2.737596 -0.135841 0.483685 6 1 0 2.591777 1.536045 1.067638 7 1 0 3.576413 0.361896 1.963761 8 1 0 -1.146426 -0.283769 -0.176670 9 1 0 0.567548 -0.584212 -0.472371 10 1 0 -0.335140 -1.613594 0.653533 11 1 0 -0.707297 0.309168 2.170650 12 1 0 0.146442 1.422745 1.112977 13 6 0 1.496480 -1.343815 2.748021 14 1 0 0.609940 -1.576650 3.345939 15 1 0 1.555814 -2.062401 1.921973 16 1 0 2.381693 -1.476556 3.376416 17 17 0 1.448862 1.226444 3.673320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536326 0.000000 3 C 2.592229 1.540739 0.000000 4 C 3.246954 2.545654 1.528962 0.000000 5 H 2.985104 2.840915 2.163563 1.097049 0.000000 6 H 3.594629 2.757843 2.176627 1.093966 1.776927 7 H 4.240182 3.496821 2.174741 1.093801 1.772564 8 H 1.095439 2.165981 3.523110 4.184698 3.942535 9 H 1.095884 2.199441 2.882439 2.994439 2.413335 10 H 1.095048 2.195406 2.893216 3.731453 3.413841 11 H 2.130724 1.096053 2.152313 3.462934 3.861499 12 H 2.193629 1.096189 2.151918 2.693980 3.088572 13 C 3.076632 2.560405 1.528132 2.566036 2.850752 14 H 3.304537 2.767791 2.177783 3.511840 3.846472 15 H 2.814316 2.873868 2.162993 2.833091 2.678977 16 H 4.117688 3.504293 2.171692 2.815341 3.208127 17 Cl 4.170237 2.724347 1.870378 2.694766 3.700059 6 7 8 9 10 6 H 0.000000 7 H 1.775154 0.000000 8 H 4.339838 5.225279 0.000000 9 H 3.311287 3.985364 1.765054 0.000000 10 H 4.319555 4.573784 1.765179 1.772605 0.000000 11 H 3.688598 4.289027 2.460552 3.067396 2.477329 12 H 2.448378 3.689706 2.499377 2.592014 3.108434 13 C 3.509552 2.801898 4.081969 3.436689 2.795442 14 H 4.336727 3.803726 4.143083 3.945404 2.853698 15 H 3.840824 3.156229 3.856156 2.982380 2.320792 16 H 3.801363 2.608228 5.147309 4.347477 3.848903 17 Cl 2.862113 2.862955 4.882488 4.608898 4.513047 11 12 13 14 15 11 H 0.000000 12 H 1.757156 0.000000 13 C 2.814666 3.485660 0.000000 14 H 2.583162 3.767933 1.094382 0.000000 15 H 3.287530 3.845393 1.096468 1.777163 0.000000 16 H 3.766237 4.304120 1.093665 1.774840 1.772201 17 Cl 2.783601 2.879269 2.732156 2.944198 3.727621 16 17 16 H 0.000000 17 Cl 2.874810 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8757827 1.8409162 1.7636441 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.1886594734 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.58D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001191 0.000937 -0.001875 Rot= 0.999999 -0.000876 -0.001343 0.000510 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369920421 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002529885 0.003133614 -0.003504244 2 6 -0.004141609 -0.005114935 0.004464371 3 6 -0.001536137 0.006757156 0.000683690 4 6 0.001240733 -0.006022874 -0.001374789 5 1 0.000254769 -0.000130966 -0.000572884 6 1 -0.000478755 -0.000462929 0.000418626 7 1 0.000174262 -0.000102612 -0.000190192 8 1 0.000046805 0.000053987 -0.000095173 9 1 0.000076065 -0.000436524 -0.000486508 10 1 0.000064766 0.000587346 0.000365038 11 1 0.000718905 0.001906101 0.001763591 12 1 -0.000575647 -0.001330445 -0.002317395 13 6 0.003009526 0.000703896 -0.001550856 14 1 0.000001026 0.000504342 -0.000217237 15 1 0.000147491 -0.000058694 0.000076226 16 1 0.000045240 -0.000082782 0.000015062 17 17 -0.001577324 0.000096319 0.002522674 ------------------------------------------------------------------- Cartesian Forces: Max 0.006757156 RMS 0.002066848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005560547 RMS 0.001344304 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 16 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00224 0.00318 0.00445 0.01679 0.03601 Eigenvalues --- 0.04500 0.05356 0.05478 0.05535 0.05644 Eigenvalues --- 0.05682 0.05711 0.07192 0.07965 0.08315 Eigenvalues --- 0.11160 0.13851 0.14582 0.14691 0.15615 Eigenvalues --- 0.15868 0.16120 0.16252 0.16499 0.16715 Eigenvalues --- 0.17784 0.18253 0.19364 0.24956 0.27764 Eigenvalues --- 0.30405 0.31316 0.32269 0.33645 0.33995 Eigenvalues --- 0.34124 0.34191 0.34281 0.34392 0.34547 Eigenvalues --- 0.34657 0.34774 0.34933 0.350791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.68387419D-04 EMin= 2.24073105D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03008441 RMS(Int)= 0.00049720 Iteration 2 RMS(Cart)= 0.00053819 RMS(Int)= 0.00008060 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008060 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000274 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90324 0.00011 0.00000 0.00008 0.00008 2.90331 R2 2.07008 0.00002 0.00000 0.00006 0.00006 2.07014 R3 2.07092 0.00040 0.00000 0.00070 0.00070 2.07162 R4 2.06934 -0.00044 0.00000 -0.00084 -0.00084 2.06850 R5 2.91157 0.00077 0.00000 0.00014 0.00014 2.91172 R6 2.07124 0.00049 0.00000 -0.00000 -0.00000 2.07124 R7 2.07150 -0.00056 0.00000 -0.00035 -0.00035 2.07114 R8 2.88932 0.00007 0.00000 0.00057 0.00057 2.88988 R9 2.88775 -0.00146 0.00000 -0.00167 -0.00167 2.88608 R10 3.53450 0.00204 0.00000 0.00465 0.00465 3.53915 R11 2.07312 0.00056 0.00000 0.00074 0.00074 2.07386 R12 2.06730 -0.00053 0.00000 -0.00068 -0.00068 2.06662 R13 2.06698 0.00006 0.00000 0.00015 0.00015 2.06713 R14 2.06808 -0.00023 0.00000 0.00013 0.00013 2.06821 R15 2.07202 -0.00001 0.00000 -0.00027 -0.00027 2.07175 R16 2.06673 0.00005 0.00000 -0.00024 -0.00024 2.06648 A1 1.91354 0.00004 0.00000 0.00102 0.00102 1.91456 A2 1.95954 0.00091 0.00000 0.00130 0.00130 1.96084 A3 1.95475 -0.00095 0.00000 -0.00195 -0.00195 1.95280 A4 1.87295 -0.00029 0.00000 -0.00023 -0.00023 1.87272 A5 1.87418 0.00029 0.00000 0.00037 0.00037 1.87455 A6 1.88512 0.00000 0.00000 -0.00048 -0.00048 1.88464 A7 2.00357 0.00000 0.00000 -0.00039 -0.00057 2.00300 A8 1.86555 0.00318 0.00000 0.02891 0.02896 1.89450 A9 1.95103 -0.00328 0.00000 -0.02875 -0.02870 1.92234 A10 1.88918 -0.00133 0.00000 -0.00140 -0.00159 1.88759 A11 1.88851 0.00157 0.00000 0.00326 0.00304 1.89155 A12 1.85971 -0.00013 0.00000 -0.00064 -0.00042 1.85929 A13 1.95564 0.00166 0.00000 0.00730 0.00717 1.96281 A14 1.97377 0.00258 0.00000 0.00861 0.00855 1.98231 A15 1.84306 -0.00147 0.00000 -0.00082 -0.00098 1.84208 A16 1.99225 -0.00556 0.00000 -0.03281 -0.03273 1.95952 A17 1.82273 0.00333 0.00000 0.02424 0.02416 1.84689 A18 1.86017 -0.00027 0.00000 -0.00305 -0.00286 1.85731 A19 1.91745 0.00053 0.00000 -0.00036 -0.00036 1.91709 A20 1.93872 -0.00099 0.00000 -0.00161 -0.00162 1.93710 A21 1.93626 0.00040 0.00000 0.00214 0.00214 1.93840 A22 1.89174 0.00013 0.00000 -0.00058 -0.00058 1.89116 A23 1.88515 -0.00032 0.00000 -0.00036 -0.00036 1.88480 A24 1.89309 0.00026 0.00000 0.00075 0.00076 1.89384 A25 1.94092 -0.00078 0.00000 0.00034 0.00034 1.94126 A26 1.91826 0.00026 0.00000 0.00100 0.00100 1.91926 A27 1.93319 0.00020 0.00000 -0.00171 -0.00171 1.93147 A28 1.89232 0.00025 0.00000 0.00035 0.00035 1.89266 A29 1.89224 0.00025 0.00000 -0.00003 -0.00003 1.89221 A30 1.88549 -0.00015 0.00000 0.00008 0.00008 1.88558 D1 -3.12453 0.00030 0.00000 0.03758 0.03757 -3.08697 D2 1.06354 -0.00028 0.00000 0.01909 0.01897 1.08251 D3 -0.96508 -0.00026 0.00000 0.01805 0.01818 -0.94690 D4 -1.04442 0.00054 0.00000 0.03880 0.03878 -1.00564 D5 -3.13953 -0.00004 0.00000 0.02031 0.02019 -3.11934 D6 1.11503 -0.00003 0.00000 0.01926 0.01940 1.13443 D7 1.08004 0.00051 0.00000 0.03769 0.03767 1.11771 D8 -1.01507 -0.00007 0.00000 0.01920 0.01908 -0.99599 D9 -3.04369 -0.00005 0.00000 0.01816 0.01829 -3.02540 D10 1.30899 -0.00517 0.00000 0.00000 -0.00000 1.30899 D11 -0.97264 -0.00116 0.00000 0.03192 0.03198 -0.94066 D12 -3.00025 -0.00128 0.00000 0.03161 0.03157 -2.96868 D13 -2.89222 -0.00207 0.00000 0.03554 0.03551 -2.85670 D14 1.10933 0.00194 0.00000 0.06746 0.06749 1.17683 D15 -0.91827 0.00183 0.00000 0.06715 0.06708 -0.85119 D16 -0.88336 -0.00209 0.00000 0.03575 0.03577 -0.84759 D17 3.11819 0.00192 0.00000 0.06767 0.06775 -3.09725 D18 1.09059 0.00180 0.00000 0.06736 0.06734 1.15793 D19 -1.15733 0.00040 0.00000 0.02402 0.02406 -1.13327 D20 0.93559 0.00027 0.00000 0.02203 0.02207 0.95766 D21 3.04269 0.00020 0.00000 0.02334 0.02338 3.06607 D22 1.11483 0.00057 0.00000 0.01324 0.01336 1.12819 D23 -3.07544 0.00044 0.00000 0.01125 0.01137 -3.06407 D24 -0.96833 0.00037 0.00000 0.01257 0.01268 -0.95565 D25 3.13934 -0.00049 0.00000 0.00813 0.00797 -3.13587 D26 -1.05093 -0.00062 0.00000 0.00614 0.00598 -1.04495 D27 1.05618 -0.00069 0.00000 0.00745 0.00730 1.06347 D28 -0.90741 0.00008 0.00000 0.00467 0.00471 -0.90270 D29 1.18817 0.00006 0.00000 0.00598 0.00602 1.19419 D30 -3.01285 0.00016 0.00000 0.00564 0.00568 -3.00716 D31 3.11261 0.00043 0.00000 0.01650 0.01654 3.12915 D32 -1.07499 0.00041 0.00000 0.01781 0.01785 -1.05714 D33 1.00718 0.00050 0.00000 0.01748 0.01751 1.02469 D34 1.11001 -0.00049 0.00000 0.00640 0.00633 1.11634 D35 -3.07759 -0.00051 0.00000 0.00771 0.00764 -3.06995 D36 -0.99542 -0.00041 0.00000 0.00738 0.00730 -0.98812 Item Value Threshold Converged? Maximum Force 0.003299 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.093800 0.001800 NO RMS Displacement 0.030103 0.001200 NO Predicted change in Energy=-4.497846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217992 -0.590116 0.312284 2 6 0 0.108388 0.386030 1.452915 3 6 0 1.423121 0.089614 2.199724 4 6 0 2.657717 0.486372 1.389171 5 1 0 2.724637 -0.132543 0.485376 6 1 0 2.606052 1.535565 1.085036 7 1 0 3.573214 0.337600 1.969090 8 1 0 -1.135272 -0.271780 -0.194974 9 1 0 0.575565 -0.628868 -0.443058 10 1 0 -0.383793 -1.607424 0.680721 11 1 0 -0.711074 0.358805 2.180287 12 1 0 0.151975 1.412246 1.070554 13 6 0 1.514658 -1.338959 2.731968 14 1 0 0.628965 -1.600492 3.319310 15 1 0 1.598102 -2.044803 1.897255 16 1 0 2.397441 -1.458692 3.366143 17 17 0 1.413444 1.213099 3.698127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536367 0.000000 3 C 2.591855 1.540815 0.000000 4 C 3.253953 2.552100 1.529261 0.000000 5 H 2.983018 2.837219 2.163859 1.097442 0.000000 6 H 3.618133 2.774003 2.175461 1.093606 1.776581 7 H 4.240154 3.503399 2.176600 1.093880 1.772716 8 H 1.095468 2.166781 3.522862 4.179841 3.921882 9 H 1.096255 2.200678 2.866856 2.989344 2.393081 10 H 1.094602 2.193714 2.907275 3.759876 3.446124 11 H 2.152445 1.096052 2.151193 3.462787 3.862417 12 H 2.172856 1.096002 2.154111 2.690261 3.057352 13 C 3.068829 2.566936 1.527247 2.538015 2.822529 14 H 3.283352 2.775014 2.177295 3.492316 3.818102 15 H 2.815394 2.885418 2.162831 2.790659 2.630442 16 H 4.113511 3.507593 2.169582 2.785577 3.188190 17 Cl 4.168585 2.725471 1.872839 2.721696 3.721794 6 7 8 9 10 6 H 0.000000 7 H 1.775409 0.000000 8 H 4.347692 5.217696 0.000000 9 H 3.338071 3.967167 1.765225 0.000000 10 H 4.356722 4.593573 1.765080 1.772236 0.000000 11 H 3.686145 4.289543 2.493882 3.084295 2.494367 12 H 2.457216 3.696905 2.468706 2.576159 3.091509 13 C 3.488039 2.762333 4.089986 3.386283 2.807811 14 H 4.328477 3.774639 4.150687 3.886170 2.826283 15 H 3.807191 3.095492 3.871998 2.920192 2.366255 16 H 3.769954 2.561419 5.154646 4.303238 3.868963 17 Cl 2.890423 2.901840 4.884368 4.609153 4.504459 11 12 13 14 15 11 H 0.000000 12 H 1.756730 0.000000 13 C 2.853180 3.490893 0.000000 14 H 2.632854 3.789593 1.094451 0.000000 15 H 3.345106 3.837435 1.096323 1.777324 0.000000 16 H 3.791097 4.307452 1.093536 1.774770 1.772033 17 Cl 2.747223 2.921490 2.730697 2.945370 3.727085 16 17 16 H 0.000000 17 Cl 2.866520 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8583167 1.8487193 1.7539019 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9868420485 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.54D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.005218 0.005593 0.004815 Rot= 0.999989 -0.003065 0.001574 -0.003194 Ang= -0.54 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370370190 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108574 0.001315672 -0.001472471 2 6 -0.001887844 -0.002810775 0.001672393 3 6 0.000571808 0.003584207 0.000623622 4 6 0.000099653 -0.002048520 -0.000673645 5 1 -0.000089813 -0.000001976 -0.000008512 6 1 0.000019078 0.000041984 0.000020016 7 1 -0.000041285 -0.000014190 0.000021416 8 1 0.000021182 0.000035471 0.000014548 9 1 -0.000014023 0.000003153 0.000008668 10 1 0.000039638 -0.000062030 0.000094295 11 1 0.000045063 0.000095968 -0.000080926 12 1 -0.000016027 -0.000049609 -0.000153840 13 6 0.000038000 -0.000009344 -0.000027786 14 1 0.000027218 -0.000013646 -0.000014029 15 1 -0.000057116 -0.000008483 -0.000105675 16 1 0.000011771 -0.000028909 0.000026081 17 17 0.000124121 -0.000028973 0.000055844 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584207 RMS 0.000860058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903116 RMS 0.000376090 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 16 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.50D-04 DEPred=-4.50D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.2810D+00 5.7025D-01 Trust test= 1.00D+00 RLast= 1.90D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00319 0.00445 0.01632 0.03648 Eigenvalues --- 0.04465 0.05354 0.05476 0.05538 0.05643 Eigenvalues --- 0.05682 0.05712 0.07071 0.07971 0.08348 Eigenvalues --- 0.11135 0.13852 0.14595 0.14731 0.15584 Eigenvalues --- 0.15865 0.16134 0.16254 0.16504 0.16706 Eigenvalues --- 0.17784 0.18160 0.19824 0.24925 0.27727 Eigenvalues --- 0.30416 0.31353 0.32255 0.33645 0.34002 Eigenvalues --- 0.34125 0.34190 0.34283 0.34397 0.34552 Eigenvalues --- 0.34661 0.34776 0.34952 0.350941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.07833093D-06 EMin= 2.26239981D-03 Quartic linear search produced a step of 0.03853. Iteration 1 RMS(Cart)= 0.00372127 RMS(Int)= 0.00000967 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90331 -0.00007 0.00000 -0.00011 -0.00010 2.90321 R2 2.07014 -0.00001 0.00000 -0.00003 -0.00003 2.07011 R3 2.07162 -0.00002 0.00003 -0.00013 -0.00010 2.07152 R4 2.06850 0.00008 -0.00003 0.00029 0.00025 2.06875 R5 2.91172 0.00028 0.00001 0.00099 0.00100 2.91272 R6 2.07124 -0.00009 -0.00000 -0.00034 -0.00034 2.07090 R7 2.07114 0.00001 -0.00001 0.00013 0.00012 2.07126 R8 2.88988 -0.00019 0.00002 -0.00048 -0.00046 2.88943 R9 2.88608 0.00002 -0.00006 0.00060 0.00053 2.88661 R10 3.53915 0.00003 0.00018 -0.00146 -0.00128 3.53788 R11 2.07386 0.00000 0.00003 -0.00011 -0.00008 2.07379 R12 2.06662 0.00003 -0.00003 0.00012 0.00010 2.06671 R13 2.06713 -0.00002 0.00001 -0.00007 -0.00006 2.06707 R14 2.06821 -0.00003 0.00001 -0.00002 -0.00001 2.06820 R15 2.07175 0.00008 -0.00001 0.00015 0.00014 2.07189 R16 2.06648 0.00003 -0.00001 0.00005 0.00004 2.06652 A1 1.91456 -0.00003 0.00004 -0.00015 -0.00011 1.91445 A2 1.96084 0.00002 0.00005 -0.00004 0.00001 1.96085 A3 1.95280 -0.00010 -0.00008 -0.00017 -0.00024 1.95255 A4 1.87272 0.00001 -0.00001 0.00008 0.00007 1.87279 A5 1.87455 0.00008 0.00001 0.00037 0.00038 1.87493 A6 1.88464 0.00003 -0.00002 -0.00007 -0.00008 1.88455 A7 2.00300 -0.00017 -0.00002 -0.00076 -0.00079 2.00222 A8 1.89450 0.00082 0.00112 0.00016 0.00127 1.89578 A9 1.92234 -0.00080 -0.00111 -0.00050 -0.00161 1.92073 A10 1.88759 0.00005 -0.00006 0.00094 0.00087 1.88845 A11 1.89155 0.00015 0.00012 0.00007 0.00018 1.89173 A12 1.85929 -0.00003 -0.00002 0.00020 0.00019 1.85948 A13 1.96281 0.00047 0.00028 0.00074 0.00100 1.96381 A14 1.98231 -0.00021 0.00033 -0.00232 -0.00199 1.98032 A15 1.84208 0.00017 -0.00004 0.00205 0.00201 1.84409 A16 1.95952 -0.00086 -0.00126 -0.00066 -0.00192 1.95760 A17 1.84689 0.00051 0.00093 -0.00018 0.00075 1.84764 A18 1.85731 0.00004 -0.00011 0.00075 0.00065 1.85796 A19 1.91709 -0.00010 -0.00001 -0.00054 -0.00056 1.91654 A20 1.93710 0.00003 -0.00006 0.00042 0.00035 1.93746 A21 1.93840 -0.00005 0.00008 -0.00043 -0.00035 1.93805 A22 1.89116 0.00003 -0.00002 0.00010 0.00008 1.89124 A23 1.88480 0.00008 -0.00001 0.00051 0.00050 1.88530 A24 1.89384 0.00001 0.00003 -0.00003 -0.00000 1.89384 A25 1.94126 0.00003 0.00001 0.00012 0.00013 1.94139 A26 1.91926 -0.00011 0.00004 -0.00085 -0.00081 1.91845 A27 1.93147 0.00007 -0.00007 0.00054 0.00048 1.93195 A28 1.89266 0.00001 0.00001 -0.00025 -0.00024 1.89243 A29 1.89221 -0.00003 -0.00000 0.00001 0.00001 1.89222 A30 1.88558 0.00004 0.00000 0.00043 0.00043 1.88601 D1 -3.08697 0.00037 0.00145 -0.00126 0.00019 -3.08678 D2 1.08251 -0.00019 0.00073 -0.00207 -0.00134 1.08117 D3 -0.94690 -0.00018 0.00070 -0.00211 -0.00141 -0.94830 D4 -1.00564 0.00037 0.00149 -0.00127 0.00022 -1.00542 D5 -3.11934 -0.00019 0.00078 -0.00209 -0.00131 -3.12066 D6 1.13443 -0.00018 0.00075 -0.00213 -0.00138 1.13306 D7 1.11771 0.00036 0.00145 -0.00151 -0.00006 1.11765 D8 -0.99599 -0.00020 0.00074 -0.00232 -0.00159 -0.99759 D9 -3.02540 -0.00019 0.00070 -0.00237 -0.00166 -3.02706 D10 1.30899 -0.00190 -0.00000 0.00000 0.00000 1.30899 D11 -0.94066 -0.00092 0.00123 0.00232 0.00356 -0.93711 D12 -2.96868 -0.00096 0.00122 0.00136 0.00257 -2.96610 D13 -2.85670 -0.00092 0.00137 0.00039 0.00176 -2.85495 D14 1.17683 0.00006 0.00260 0.00271 0.00531 1.18214 D15 -0.85119 0.00002 0.00259 0.00174 0.00433 -0.84686 D16 -0.84759 -0.00085 0.00138 0.00114 0.00252 -0.84507 D17 -3.09725 0.00013 0.00261 0.00346 0.00607 -3.09117 D18 1.15793 0.00009 0.00259 0.00250 0.00509 1.16302 D19 -1.13327 0.00048 0.00093 0.00747 0.00840 -1.12487 D20 0.95766 0.00047 0.00085 0.00751 0.00837 0.96602 D21 3.06607 0.00048 0.00090 0.00746 0.00836 3.07443 D22 1.12819 -0.00016 0.00051 0.00431 0.00483 1.13302 D23 -3.06407 -0.00016 0.00044 0.00435 0.00480 -3.05927 D24 -0.95565 -0.00016 0.00049 0.00430 0.00479 -0.95086 D25 -3.13587 -0.00025 0.00031 0.00476 0.00506 -3.13081 D26 -1.04495 -0.00026 0.00023 0.00480 0.00503 -1.03992 D27 1.06347 -0.00025 0.00028 0.00475 0.00502 1.06849 D28 -0.90270 -0.00013 0.00018 -0.00241 -0.00222 -0.90492 D29 1.19419 -0.00017 0.00023 -0.00320 -0.00297 1.19122 D30 -3.00716 -0.00015 0.00022 -0.00287 -0.00265 -3.00981 D31 3.12915 0.00017 0.00064 -0.00081 -0.00017 3.12898 D32 -1.05714 0.00013 0.00069 -0.00160 -0.00091 -1.05806 D33 1.02469 0.00015 0.00067 -0.00127 -0.00059 1.02409 D34 1.11634 -0.00001 0.00024 -0.00069 -0.00045 1.11589 D35 -3.06995 -0.00006 0.00029 -0.00149 -0.00120 -3.07115 D36 -0.98812 -0.00004 0.00028 -0.00116 -0.00088 -0.98900 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.011743 0.001800 NO RMS Displacement 0.003722 0.001200 NO Predicted change in Energy=-3.637909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217408 -0.592345 0.314126 2 6 0 0.107519 0.386630 1.452671 3 6 0 1.422791 0.092017 2.200334 4 6 0 2.657969 0.487200 1.390354 5 1 0 2.720510 -0.127794 0.483624 6 1 0 2.610950 1.538111 1.091250 7 1 0 3.573255 0.331387 1.968691 8 1 0 -1.134610 -0.275780 -0.194346 9 1 0 0.576611 -0.632261 -0.440591 10 1 0 -0.382398 -1.609020 0.685064 11 1 0 -0.712222 0.362433 2.179567 12 1 0 0.151615 1.411305 1.066075 13 6 0 1.514230 -1.337850 2.729923 14 1 0 0.628959 -1.600290 3.317486 15 1 0 1.595970 -2.041586 1.893166 16 1 0 2.397588 -1.459715 3.362924 17 17 0 1.413819 1.213213 3.699613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536312 0.000000 3 C 2.591599 1.541343 0.000000 4 C 3.254455 2.553193 1.529020 0.000000 5 H 2.979244 2.833973 2.163211 1.097400 0.000000 6 H 3.625241 2.779155 2.175541 1.093658 1.776641 7 H 4.237923 3.504377 2.176109 1.093846 1.772976 8 H 1.095452 2.166642 3.522793 4.180558 3.917076 9 H 1.096201 2.200597 2.866197 2.989582 2.388506 10 H 1.094736 2.193595 2.906592 3.759708 3.444219 11 H 2.153209 1.095873 2.152171 3.463613 3.860077 12 H 2.171685 1.096066 2.154751 2.690899 3.050785 13 C 3.064380 2.565938 1.527530 2.536414 2.822270 14 H 3.279095 2.774398 2.177637 3.491180 3.817538 15 H 2.807491 2.881970 2.162546 2.788444 2.629448 16 H 4.109222 3.507487 2.170188 2.783758 3.188833 17 Cl 4.169228 2.727344 1.872163 2.721705 3.721333 6 7 8 9 10 6 H 0.000000 7 H 1.775420 0.000000 8 H 4.355706 5.216452 0.000000 9 H 3.345980 3.963979 1.765217 0.000000 10 H 4.362288 4.589125 1.765422 1.772246 0.000000 11 H 3.689191 4.290775 2.494231 3.084758 2.495786 12 H 2.462731 3.699805 2.467649 2.574262 3.090745 13 C 3.487004 2.757791 4.086037 3.380702 2.802174 14 H 4.328277 3.770876 4.146983 3.881103 2.820028 15 H 3.806243 3.089718 3.864174 2.910620 2.358084 16 H 3.767358 2.556194 5.150950 4.297366 3.862841 17 Cl 2.888293 2.904629 4.886155 4.609552 4.503210 11 12 13 14 15 11 H 0.000000 12 H 1.756762 0.000000 13 C 2.854986 3.490410 0.000000 14 H 2.635509 3.790305 1.094445 0.000000 15 H 3.345008 3.833105 1.096398 1.777228 0.000000 16 H 3.793610 4.308440 1.093554 1.774788 1.772386 17 Cl 2.748531 2.927101 2.730989 2.945815 3.726948 16 17 16 H 0.000000 17 Cl 2.868049 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8617649 1.8484169 1.7534367 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9953741430 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.53D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000191 0.000594 0.001126 Rot= 1.000000 -0.000065 -0.000040 -0.000099 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370373880 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000962122 0.001152753 -0.001327312 2 6 -0.001398428 -0.002466848 0.001486429 3 6 0.000380262 0.003031724 0.000603703 4 6 0.000011890 -0.001801734 -0.000771847 5 1 -0.000012531 -0.000003948 -0.000011318 6 1 0.000004195 0.000011094 -0.000007737 7 1 -0.000008600 0.000003299 0.000012692 8 1 0.000010792 0.000013126 0.000003425 9 1 0.000008313 0.000017659 -0.000000565 10 1 -0.000008772 0.000027648 0.000003319 11 1 0.000008064 0.000010955 -0.000014320 12 1 -0.000013646 0.000009728 -0.000022957 13 6 -0.000017921 0.000021256 0.000016460 14 1 0.000015335 -0.000015636 0.000000140 15 1 0.000004600 -0.000002369 0.000004626 16 1 0.000005400 -0.000007634 0.000011579 17 17 0.000048922 -0.000001072 0.000013684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031724 RMS 0.000738534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001751944 RMS 0.000338040 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 16 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.69D-06 DEPred=-3.64D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.2810D+00 7.0764D-02 Trust test= 1.01D+00 RLast= 2.36D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00313 0.00447 0.01546 0.03676 Eigenvalues --- 0.04539 0.05376 0.05477 0.05537 0.05654 Eigenvalues --- 0.05687 0.05717 0.07146 0.07850 0.08295 Eigenvalues --- 0.11145 0.13850 0.14603 0.14742 0.15593 Eigenvalues --- 0.15883 0.16143 0.16280 0.16500 0.16698 Eigenvalues --- 0.17796 0.18675 0.19682 0.25294 0.27425 Eigenvalues --- 0.30392 0.31235 0.32219 0.33660 0.33975 Eigenvalues --- 0.34127 0.34204 0.34296 0.34456 0.34545 Eigenvalues --- 0.34698 0.34767 0.34855 0.351351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.30864298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04485 -0.04485 Iteration 1 RMS(Cart)= 0.00083194 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90321 -0.00000 -0.00000 -0.00004 -0.00004 2.90317 R2 2.07011 -0.00001 -0.00000 -0.00002 -0.00002 2.07008 R3 2.07152 0.00000 -0.00000 0.00002 0.00001 2.07153 R4 2.06875 -0.00002 0.00001 -0.00007 -0.00006 2.06869 R5 2.91272 0.00007 0.00004 0.00013 0.00018 2.91289 R6 2.07090 -0.00002 -0.00002 -0.00003 -0.00005 2.07085 R7 2.07126 0.00002 0.00001 0.00007 0.00008 2.07134 R8 2.88943 -0.00005 -0.00002 -0.00010 -0.00012 2.88931 R9 2.88661 0.00002 0.00002 0.00001 0.00003 2.88665 R10 3.53788 0.00001 -0.00006 0.00002 -0.00004 3.53784 R11 2.07379 0.00001 -0.00000 0.00005 0.00004 2.07383 R12 2.06671 0.00001 0.00000 0.00002 0.00003 2.06674 R13 2.06707 -0.00000 -0.00000 0.00000 -0.00000 2.06707 R14 2.06820 -0.00001 -0.00000 -0.00002 -0.00003 2.06818 R15 2.07189 -0.00000 0.00001 0.00000 0.00001 2.07190 R16 2.06652 0.00001 0.00000 0.00004 0.00004 2.06656 A1 1.91445 -0.00002 -0.00000 -0.00023 -0.00023 1.91422 A2 1.96085 -0.00002 0.00000 -0.00008 -0.00008 1.96077 A3 1.95255 -0.00000 -0.00001 0.00002 0.00001 1.95256 A4 1.87279 0.00001 0.00000 -0.00001 -0.00001 1.87278 A5 1.87493 0.00001 0.00002 0.00009 0.00011 1.87504 A6 1.88455 0.00002 -0.00000 0.00022 0.00021 1.88477 A7 2.00222 0.00011 -0.00004 0.00050 0.00047 2.00268 A8 1.89578 0.00070 0.00006 0.00003 0.00009 1.89586 A9 1.92073 -0.00077 -0.00007 -0.00034 -0.00042 1.92032 A10 1.88845 -0.00005 0.00004 0.00011 0.00015 1.88860 A11 1.89173 0.00000 0.00001 -0.00015 -0.00014 1.89158 A12 1.85948 0.00001 0.00001 -0.00019 -0.00018 1.85930 A13 1.96381 0.00019 0.00004 -0.00039 -0.00035 1.96347 A14 1.98032 0.00006 -0.00009 0.00019 0.00010 1.98042 A15 1.84409 0.00006 0.00009 0.00042 0.00051 1.84460 A16 1.95760 -0.00073 -0.00009 0.00013 0.00004 1.95765 A17 1.84764 0.00057 0.00003 -0.00023 -0.00020 1.84744 A18 1.85796 -0.00006 0.00003 -0.00011 -0.00008 1.85788 A19 1.91654 -0.00001 -0.00002 -0.00004 -0.00006 1.91648 A20 1.93746 0.00002 0.00002 0.00004 0.00005 1.93751 A21 1.93805 -0.00002 -0.00002 -0.00005 -0.00007 1.93798 A22 1.89124 -0.00000 0.00000 -0.00004 -0.00004 1.89120 A23 1.88530 0.00002 0.00002 0.00007 0.00009 1.88539 A24 1.89384 0.00000 -0.00000 0.00003 0.00003 1.89386 A25 1.94139 0.00003 0.00001 0.00019 0.00020 1.94159 A26 1.91845 0.00000 -0.00004 0.00001 -0.00002 1.91843 A27 1.93195 0.00001 0.00002 0.00002 0.00004 1.93199 A28 1.89243 -0.00001 -0.00001 -0.00006 -0.00007 1.89236 A29 1.89222 -0.00002 0.00000 -0.00012 -0.00012 1.89210 A30 1.88601 -0.00001 0.00002 -0.00006 -0.00004 1.88596 D1 -3.08678 0.00036 0.00001 0.00198 0.00198 -3.08480 D2 1.08117 -0.00018 -0.00006 0.00148 0.00142 1.08258 D3 -0.94830 -0.00016 -0.00006 0.00187 0.00181 -0.94649 D4 -1.00542 0.00034 0.00001 0.00176 0.00176 -1.00366 D5 -3.12066 -0.00019 -0.00006 0.00126 0.00120 -3.11946 D6 1.13306 -0.00017 -0.00006 0.00165 0.00159 1.13465 D7 1.11765 0.00036 -0.00000 0.00199 0.00199 1.11964 D8 -0.99759 -0.00018 -0.00007 0.00149 0.00142 -0.99616 D9 -3.02706 -0.00016 -0.00007 0.00189 0.00182 -3.02524 D10 1.30899 -0.00175 0.00000 0.00000 0.00000 1.30899 D11 -0.93711 -0.00095 0.00016 0.00000 0.00016 -0.93695 D12 -2.96610 -0.00095 0.00012 -0.00023 -0.00011 -2.96622 D13 -2.85495 -0.00081 0.00008 0.00045 0.00053 -2.85441 D14 1.18214 -0.00001 0.00024 0.00046 0.00069 1.18283 D15 -0.84686 -0.00001 0.00019 0.00023 0.00042 -0.84644 D16 -0.84507 -0.00083 0.00011 0.00021 0.00033 -0.84474 D17 -3.09117 -0.00002 0.00027 0.00021 0.00049 -3.09068 D18 1.16302 -0.00002 0.00023 -0.00002 0.00021 1.16323 D19 -1.12487 0.00030 0.00038 0.00022 0.00060 -1.12428 D20 0.96602 0.00030 0.00038 0.00016 0.00054 0.96656 D21 3.07443 0.00030 0.00038 0.00019 0.00056 3.07499 D22 1.13302 -0.00010 0.00022 0.00025 0.00047 1.13349 D23 -3.05927 -0.00010 0.00022 0.00020 0.00041 -3.05886 D24 -0.95086 -0.00010 0.00021 0.00022 0.00043 -0.95043 D25 -3.13081 -0.00020 0.00023 0.00005 0.00028 -3.13053 D26 -1.03992 -0.00020 0.00023 -0.00000 0.00022 -1.03970 D27 1.06849 -0.00020 0.00023 0.00002 0.00024 1.06874 D28 -0.90492 -0.00013 -0.00010 -0.00015 -0.00025 -0.90518 D29 1.19122 -0.00013 -0.00013 -0.00009 -0.00022 1.19100 D30 -3.00981 -0.00014 -0.00012 -0.00015 -0.00027 -3.01008 D31 3.12898 0.00020 -0.00001 0.00011 0.00011 3.12909 D32 -1.05806 0.00021 -0.00004 0.00018 0.00014 -1.05792 D33 1.02409 0.00020 -0.00003 0.00012 0.00010 1.02419 D34 1.11589 -0.00007 -0.00002 0.00039 0.00037 1.11626 D35 -3.07115 -0.00006 -0.00005 0.00046 0.00040 -3.07075 D36 -0.98900 -0.00007 -0.00004 0.00040 0.00036 -0.98864 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004306 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-1.573594D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217632 -0.592477 0.313954 2 6 0 0.107519 0.386281 1.452593 3 6 0 1.422791 0.091953 2.200561 4 6 0 2.657680 0.487435 1.390402 5 1 0 2.719903 -0.127255 0.483418 6 1 0 2.610591 1.538454 1.091637 7 1 0 3.573092 0.331414 1.968481 8 1 0 -1.133743 -0.274400 -0.195514 9 1 0 0.577157 -0.633642 -0.439893 10 1 0 -0.384677 -1.608757 0.684959 11 1 0 -0.712365 0.362578 2.179306 12 1 0 0.151785 1.410872 1.065674 13 6 0 1.514622 -1.337905 2.730161 14 1 0 0.629546 -1.600761 3.317805 15 1 0 1.596524 -2.041608 1.893386 16 1 0 2.398059 -1.459588 3.363120 17 17 0 1.414295 1.213063 3.699881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536290 0.000000 3 C 2.592048 1.541436 0.000000 4 C 3.254592 2.552924 1.528959 0.000000 5 H 2.978970 2.833297 2.163130 1.097423 0.000000 6 H 3.625535 2.779058 2.175534 1.093672 1.776645 7 H 4.237997 3.504190 2.176005 1.093844 1.773054 8 H 1.095441 2.166446 3.522961 4.179762 3.915761 9 H 1.096207 2.200524 2.865935 2.989210 2.387529 10 H 1.094703 2.193558 2.907989 3.761331 3.445850 11 H 2.153236 1.095848 2.152343 3.463403 3.859590 12 H 2.171395 1.096107 2.154755 2.690296 3.049605 13 C 3.065032 2.566113 1.527548 2.536415 2.822451 14 H 3.279858 2.774863 2.177786 3.491242 3.817665 15 H 2.808157 2.882027 2.162550 2.788388 2.629589 16 H 4.109882 3.507694 2.170247 2.783867 3.189260 17 Cl 4.169852 2.727918 1.872144 2.721440 3.721116 6 7 8 9 10 6 H 0.000000 7 H 1.775446 0.000000 8 H 4.354680 5.215762 0.000000 9 H 3.346408 3.963234 1.765206 0.000000 10 H 4.363709 4.590819 1.765458 1.772362 0.000000 11 H 3.688868 4.290752 2.494608 3.084724 2.495318 12 H 2.462251 3.699409 2.466438 2.574434 3.090452 13 C 3.487026 2.757549 4.087109 3.379951 2.804202 14 H 4.328399 3.770734 4.148714 3.880510 2.821451 15 H 3.806309 3.089287 3.865344 2.909582 2.360680 16 H 3.767368 2.556053 5.151910 4.296601 3.865024 17 Cl 2.887896 2.904386 4.886630 4.609648 4.504301 11 12 13 14 15 11 H 0.000000 12 H 1.756659 0.000000 13 C 2.855618 3.490503 0.000000 14 H 2.636589 3.790815 1.094431 0.000000 15 H 3.345568 3.833014 1.096403 1.777179 0.000000 16 H 3.794264 4.308543 1.093574 1.774718 1.772379 17 Cl 2.749210 2.927816 2.730908 2.946085 3.726865 16 17 16 H 0.000000 17 Cl 2.867797 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8623225 1.8479623 1.7531807 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9859701506 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.53D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000131 0.000012 0.000366 Rot= 1.000000 -0.000024 -0.000044 -0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370374006 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000998034 0.001158341 -0.001295756 2 6 -0.001389600 -0.002345796 0.001524769 3 6 0.000354048 0.002999494 0.000567183 4 6 0.000048634 -0.001819014 -0.000797564 5 1 0.000000500 0.000002403 0.000001497 6 1 0.000001031 0.000000357 -0.000000595 7 1 0.000001035 0.000004797 0.000001079 8 1 0.000000199 -0.000002054 0.000000706 9 1 -0.000000920 0.000002683 0.000000016 10 1 0.000004791 -0.000002893 -0.000000631 11 1 -0.000002310 -0.000005194 0.000003685 12 1 -0.000002114 0.000000512 0.000004195 13 6 -0.000004738 0.000005725 0.000000841 14 1 -0.000001352 0.000001408 -0.000000137 15 1 -0.000001304 -0.000001777 -0.000003230 16 1 0.000000764 0.000000315 -0.000000871 17 17 -0.000006698 0.000000691 -0.000005186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999494 RMS 0.000729855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744391 RMS 0.000335797 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 16 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-07 DEPred=-1.57D-07 R= 8.02D-01 Trust test= 8.02D-01 RLast= 5.52D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00247 0.00328 0.00446 0.01596 0.03687 Eigenvalues --- 0.04546 0.05338 0.05480 0.05535 0.05663 Eigenvalues --- 0.05689 0.05718 0.07139 0.07953 0.08350 Eigenvalues --- 0.11138 0.13837 0.14563 0.14828 0.15392 Eigenvalues --- 0.15887 0.16128 0.16248 0.16512 0.16705 Eigenvalues --- 0.17793 0.18343 0.20164 0.25285 0.27266 Eigenvalues --- 0.30572 0.31237 0.32030 0.33631 0.33941 Eigenvalues --- 0.34125 0.34227 0.34302 0.34497 0.34541 Eigenvalues --- 0.34707 0.34742 0.34862 0.351181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.03484170D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67581 0.32991 -0.00572 Iteration 1 RMS(Cart)= 0.00027272 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90317 0.00001 0.00001 0.00001 0.00002 2.90319 R2 2.07008 -0.00000 0.00001 -0.00001 0.00000 2.07008 R3 2.07153 -0.00000 -0.00000 0.00000 -0.00000 2.07153 R4 2.06869 0.00000 0.00002 -0.00002 -0.00000 2.06869 R5 2.91289 -0.00001 -0.00005 0.00004 -0.00001 2.91288 R6 2.07085 0.00000 0.00001 -0.00000 0.00001 2.07086 R7 2.07134 -0.00000 -0.00002 0.00002 -0.00000 2.07134 R8 2.88931 -0.00000 0.00004 -0.00006 -0.00003 2.88929 R9 2.88665 -0.00001 -0.00001 -0.00000 -0.00001 2.88664 R10 3.53784 -0.00000 0.00000 -0.00000 0.00000 3.53784 R11 2.07383 -0.00000 -0.00001 0.00001 0.00000 2.07383 R12 2.06674 -0.00000 -0.00001 0.00001 -0.00000 2.06674 R13 2.06707 0.00000 0.00000 -0.00000 0.00000 2.06707 R14 2.06818 0.00000 0.00001 -0.00001 0.00000 2.06818 R15 2.07190 0.00000 -0.00000 0.00001 0.00001 2.07191 R16 2.06656 -0.00000 -0.00001 0.00001 0.00000 2.06656 A1 1.91422 -0.00000 0.00007 -0.00009 -0.00002 1.91420 A2 1.96077 -0.00000 0.00003 -0.00005 -0.00002 1.96075 A3 1.95256 0.00000 -0.00000 0.00002 0.00001 1.95258 A4 1.87278 0.00000 0.00000 -0.00000 0.00000 1.87279 A5 1.87504 0.00000 -0.00003 0.00004 0.00001 1.87504 A6 1.88477 0.00000 -0.00007 0.00008 0.00001 1.88478 A7 2.00268 0.00000 -0.00016 0.00015 -0.00000 2.00268 A8 1.89586 0.00072 -0.00002 -0.00002 -0.00004 1.89583 A9 1.92032 -0.00071 0.00013 -0.00006 0.00007 1.92038 A10 1.88860 -0.00002 -0.00004 -0.00005 -0.00009 1.88851 A11 1.89158 0.00003 0.00005 0.00000 0.00005 1.89163 A12 1.85930 -0.00001 0.00006 -0.00005 0.00001 1.85931 A13 1.96347 0.00025 0.00012 -0.00003 0.00009 1.96355 A14 1.98042 0.00003 -0.00004 -0.00004 -0.00008 1.98033 A15 1.84460 0.00001 -0.00015 0.00010 -0.00006 1.84454 A16 1.95765 -0.00076 -0.00003 0.00006 0.00004 1.95769 A17 1.84744 0.00058 0.00007 -0.00008 -0.00001 1.84743 A18 1.85788 -0.00002 0.00003 -0.00001 0.00002 1.85789 A19 1.91648 -0.00000 0.00002 -0.00002 -0.00001 1.91647 A20 1.93751 0.00000 -0.00001 0.00003 0.00002 1.93753 A21 1.93798 0.00000 0.00002 -0.00002 0.00000 1.93799 A22 1.89120 -0.00000 0.00001 -0.00002 -0.00001 1.89119 A23 1.88539 -0.00000 -0.00003 0.00004 0.00001 1.88540 A24 1.89386 -0.00000 -0.00001 -0.00001 -0.00001 1.89385 A25 1.94159 -0.00000 -0.00006 0.00004 -0.00003 1.94156 A26 1.91843 -0.00000 0.00000 -0.00001 -0.00001 1.91842 A27 1.93199 0.00000 -0.00001 0.00004 0.00003 1.93202 A28 1.89236 0.00000 0.00002 -0.00003 -0.00001 1.89236 A29 1.89210 0.00000 0.00004 -0.00002 0.00001 1.89212 A30 1.88596 0.00000 0.00002 -0.00002 0.00000 1.88596 D1 -3.08480 0.00034 -0.00064 0.00000 -0.00064 -3.08543 D2 1.08258 -0.00017 -0.00047 -0.00003 -0.00050 1.08209 D3 -0.94649 -0.00018 -0.00059 0.00007 -0.00052 -0.94701 D4 -1.00366 0.00034 -0.00057 -0.00009 -0.00066 -1.00432 D5 -3.11946 -0.00017 -0.00040 -0.00012 -0.00052 -3.11998 D6 1.13465 -0.00018 -0.00052 -0.00002 -0.00054 1.13410 D7 1.11964 0.00034 -0.00065 -0.00000 -0.00065 1.11900 D8 -0.99616 -0.00017 -0.00047 -0.00003 -0.00050 -0.99667 D9 -3.02524 -0.00018 -0.00060 0.00007 -0.00053 -3.02577 D10 1.30899 -0.00174 -0.00000 0.00000 0.00000 1.30899 D11 -0.93695 -0.00093 -0.00003 -0.00003 -0.00006 -0.93701 D12 -2.96622 -0.00092 0.00005 -0.00005 0.00000 -2.96622 D13 -2.85441 -0.00083 -0.00016 0.00005 -0.00012 -2.85453 D14 1.18283 -0.00002 -0.00019 0.00002 -0.00018 1.18266 D15 -0.84644 -0.00001 -0.00011 -0.00000 -0.00012 -0.84655 D16 -0.84474 -0.00084 -0.00009 -0.00004 -0.00013 -0.84487 D17 -3.09068 -0.00002 -0.00012 -0.00006 -0.00019 -3.09087 D18 1.16323 -0.00001 -0.00004 -0.00009 -0.00013 1.16310 D19 -1.12428 0.00030 -0.00014 0.00001 -0.00013 -1.12441 D20 0.96656 0.00030 -0.00013 -0.00001 -0.00014 0.96643 D21 3.07499 0.00030 -0.00013 -0.00000 -0.00014 3.07485 D22 1.13349 -0.00011 -0.00012 -0.00001 -0.00014 1.13335 D23 -3.05886 -0.00011 -0.00011 -0.00004 -0.00014 -3.05900 D24 -0.95043 -0.00011 -0.00011 -0.00003 -0.00014 -0.95057 D25 -3.13053 -0.00018 -0.00006 -0.00004 -0.00010 -3.13064 D26 -1.03970 -0.00018 -0.00004 -0.00007 -0.00011 -1.03980 D27 1.06874 -0.00019 -0.00005 -0.00006 -0.00011 1.06863 D28 -0.90518 -0.00010 0.00007 -0.00015 -0.00008 -0.90526 D29 1.19100 -0.00011 0.00006 -0.00017 -0.00011 1.19089 D30 -3.01008 -0.00011 0.00007 -0.00017 -0.00010 -3.01018 D31 3.12909 0.00020 -0.00004 -0.00013 -0.00017 3.12892 D32 -1.05792 0.00020 -0.00005 -0.00015 -0.00020 -1.05812 D33 1.02419 0.00020 -0.00003 -0.00015 -0.00019 1.02400 D34 1.11626 -0.00009 -0.00012 -0.00006 -0.00019 1.11608 D35 -3.07075 -0.00010 -0.00014 -0.00008 -0.00022 -3.07096 D36 -0.98864 -0.00009 -0.00012 -0.00008 -0.00020 -0.98884 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-8.912738D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0958 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.529 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5275 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8721 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0964 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6766 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.3436 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8736 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3025 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4318 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9892 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7453 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.625 -DE/DX = 0.0007 ! ! A9 A(1,2,12) 110.026 -DE/DX = -0.0007 ! ! A10 A(3,2,11) 108.2088 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.3797 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.5303 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.4983 -DE/DX = 0.0002 ! ! A14 A(2,3,13) 113.4696 -DE/DX = 0.0 ! ! A15 A(2,3,17) 105.6876 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.1648 -DE/DX = -0.0008 ! ! A17 A(4,3,17) 105.8503 -DE/DX = 0.0006 ! ! A18 A(13,3,17) 106.4487 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8061 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0111 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0383 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3576 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0249 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5103 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.2449 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9178 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.6948 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4243 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4095 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0578 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.7458 -DE/DX = 0.0003 ! ! D2 D(8,1,2,11) 62.0275 -DE/DX = -0.0002 ! ! D3 D(8,1,2,12) -54.2301 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -57.5053 -DE/DX = 0.0003 ! ! D5 D(9,1,2,11) -178.732 -DE/DX = -0.0002 ! ! D6 D(9,1,2,12) 65.0104 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.1508 -DE/DX = 0.0003 ! ! D8 D(10,1,2,11) -57.0759 -DE/DX = -0.0002 ! ! D9 D(10,1,2,12) -173.3335 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 74.9998 -DE/DX = -0.0017 ! ! D11 D(1,2,3,13) -53.6831 -DE/DX = -0.0009 ! ! D12 D(1,2,3,17) -169.9517 -DE/DX = -0.0009 ! ! D13 D(11,2,3,4) -163.5459 -DE/DX = -0.0008 ! ! D14 D(11,2,3,13) 67.7712 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -48.4973 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -48.4003 -DE/DX = -0.0008 ! ! D17 D(12,2,3,13) -177.0832 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 66.6483 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -64.4163 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) 55.3799 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 176.1842 -DE/DX = 0.0003 ! ! D22 D(13,3,4,5) 64.944 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -175.2598 -DE/DX = -0.0001 ! ! D24 D(13,3,4,7) -54.4556 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) -179.3663 -DE/DX = -0.0002 ! ! D26 D(17,3,4,6) -59.5701 -DE/DX = -0.0002 ! ! D27 D(17,3,4,7) 61.2341 -DE/DX = -0.0002 ! ! D28 D(2,3,13,14) -51.8629 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 68.2393 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -172.4648 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 179.2836 -DE/DX = 0.0002 ! ! D32 D(4,3,13,15) -60.6142 -DE/DX = 0.0002 ! ! D33 D(4,3,13,16) 58.6817 -DE/DX = 0.0002 ! ! D34 D(17,3,13,14) 63.9571 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -175.9408 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -56.6448 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01186802 RMS(Int)= 0.00789440 Iteration 2 RMS(Cart)= 0.00008057 RMS(Int)= 0.00789422 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00789422 Iteration 1 RMS(Cart)= 0.00796691 RMS(Int)= 0.00529802 Iteration 2 RMS(Cart)= 0.00534948 RMS(Int)= 0.00585316 Iteration 3 RMS(Cart)= 0.00359216 RMS(Int)= 0.00673525 Iteration 4 RMS(Cart)= 0.00241226 RMS(Int)= 0.00748006 Iteration 5 RMS(Cart)= 0.00162000 RMS(Int)= 0.00802950 Iteration 6 RMS(Cart)= 0.00108798 RMS(Int)= 0.00841619 Iteration 7 RMS(Cart)= 0.00073070 RMS(Int)= 0.00868276 Iteration 8 RMS(Cart)= 0.00049075 RMS(Int)= 0.00886459 Iteration 9 RMS(Cart)= 0.00032961 RMS(Int)= 0.00898790 Iteration 10 RMS(Cart)= 0.00022138 RMS(Int)= 0.00907123 Iteration 11 RMS(Cart)= 0.00014869 RMS(Int)= 0.00912742 Iteration 12 RMS(Cart)= 0.00009986 RMS(Int)= 0.00916526 Iteration 13 RMS(Cart)= 0.00006707 RMS(Int)= 0.00919071 Iteration 14 RMS(Cart)= 0.00004505 RMS(Int)= 0.00920783 Iteration 15 RMS(Cart)= 0.00003026 RMS(Int)= 0.00921934 Iteration 16 RMS(Cart)= 0.00002032 RMS(Int)= 0.00922707 Iteration 17 RMS(Cart)= 0.00001365 RMS(Int)= 0.00923227 Iteration 18 RMS(Cart)= 0.00000917 RMS(Int)= 0.00923576 Iteration 19 RMS(Cart)= 0.00000616 RMS(Int)= 0.00923810 Iteration 20 RMS(Cart)= 0.00000414 RMS(Int)= 0.00923968 Iteration 21 RMS(Cart)= 0.00000278 RMS(Int)= 0.00924074 Iteration 22 RMS(Cart)= 0.00000187 RMS(Int)= 0.00924145 Iteration 23 RMS(Cart)= 0.00000125 RMS(Int)= 0.00924192 Iteration 24 RMS(Cart)= 0.00000084 RMS(Int)= 0.00924224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231960 -0.614175 0.331322 2 6 0 0.130339 0.394357 1.432298 3 6 0 1.436022 0.080477 2.189087 4 6 0 2.669983 0.519345 1.400029 5 1 0 2.751561 -0.071171 0.478575 6 1 0 2.605443 1.576491 1.127111 7 1 0 3.583293 0.366155 1.982177 8 1 0 -1.147397 -0.292276 -0.176957 9 1 0 0.551612 -0.698656 -0.430735 10 1 0 -0.416931 -1.613500 0.738358 11 1 0 -0.695601 0.380794 2.152404 12 1 0 0.193092 1.419025 1.048117 13 6 0 1.501186 -1.352461 2.714344 14 1 0 0.604874 -1.605217 3.289283 15 1 0 1.584408 -2.054144 1.875998 16 1 0 2.374452 -1.488688 3.358387 17 17 0 1.430772 1.199300 3.690132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536406 0.000000 3 C 2.591523 1.541447 0.000000 4 C 3.293672 2.542923 1.529012 0.000000 5 H 3.036105 2.827916 2.163213 1.097471 0.000000 6 H 3.671941 2.759841 2.175637 1.093713 1.776722 7 H 4.271127 3.496578 2.176051 1.093846 1.773092 8 H 1.095442 2.166512 3.522948 4.209276 3.959859 9 H 1.096290 2.200691 2.872750 3.053312 2.461779 10 H 1.094780 2.193752 2.899587 3.809971 3.533498 11 H 2.126326 1.095861 2.152987 3.451437 3.858614 12 H 2.197354 1.096120 2.153694 2.658620 3.015100 13 C 3.037705 2.564028 1.527564 2.568495 2.864228 14 H 3.229859 2.769815 2.177798 3.513932 3.855080 15 H 2.785449 2.882073 2.162556 2.833349 2.692066 16 H 4.089166 3.505955 2.170298 2.820408 3.231855 17 Cl 4.163529 2.727063 1.872146 2.691200 3.697659 6 7 8 9 10 6 H 0.000000 7 H 1.775455 0.000000 8 H 4.390524 5.241644 0.000000 9 H 3.438227 4.018340 1.765271 0.000000 10 H 4.411567 4.633348 1.765507 1.772511 0.000000 11 H 3.657569 4.282304 2.466387 3.064859 2.460567 12 H 2.418776 3.670759 2.495250 2.607703 3.108744 13 C 3.509623 2.797299 4.061848 3.349727 2.766195 14 H 4.335958 3.803395 4.099889 3.829259 2.747976 15 H 3.845109 3.140807 3.844680 2.867931 2.343875 16 H 3.798325 2.606855 5.131616 4.278357 3.830398 17 Cl 2.844504 2.871339 4.881202 4.621331 4.476474 11 12 13 14 15 11 H 0.000000 12 H 1.757028 0.000000 13 C 2.854089 3.488346 0.000000 14 H 2.632104 3.786612 1.094448 0.000000 15 H 3.347203 3.831978 1.096407 1.777188 0.000000 16 H 3.791383 4.307027 1.093592 1.774756 1.772396 17 Cl 2.748822 2.925811 2.732875 2.950950 3.728215 16 17 16 H 0.000000 17 Cl 2.868077 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8662013 1.8426189 1.7651256 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.1748683682 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.53D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001296 -0.000146 -0.003323 Rot= 0.999999 -0.000775 -0.001254 0.000419 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369341446 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003056446 0.003394146 -0.004350999 2 6 -0.004968055 -0.005884258 0.005307848 3 6 -0.001409174 0.008105546 0.001087784 4 6 0.001407832 -0.006844257 -0.001907443 5 1 0.000266343 -0.000126055 -0.000551692 6 1 -0.000466916 -0.000485387 0.000385605 7 1 0.000181358 -0.000080860 -0.000177156 8 1 0.000034120 0.000038728 -0.000091607 9 1 0.000028973 -0.000430856 -0.000464514 10 1 0.000104353 0.000590860 0.000333704 11 1 0.000782845 0.001993826 0.001667590 12 1 -0.000666314 -0.001428723 -0.002263973 13 6 0.003039313 0.000768131 -0.001451450 14 1 0.000020083 0.000508377 -0.000196922 15 1 0.000120165 -0.000061248 0.000057128 16 1 0.000051562 -0.000082422 0.000012863 17 17 -0.001582932 0.000024453 0.002603234 ------------------------------------------------------------------- Cartesian Forces: Max 0.008105546 RMS 0.002372557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006041344 RMS 0.001478835 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 17 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00247 0.00328 0.00446 0.01602 0.03619 Eigenvalues --- 0.04588 0.05340 0.05482 0.05534 0.05664 Eigenvalues --- 0.05689 0.05719 0.07236 0.07950 0.08300 Eigenvalues --- 0.11163 0.13824 0.14536 0.14807 0.15397 Eigenvalues --- 0.15880 0.16115 0.16240 0.16513 0.16704 Eigenvalues --- 0.17787 0.18336 0.20234 0.25260 0.27235 Eigenvalues --- 0.30569 0.31235 0.32035 0.33630 0.33941 Eigenvalues --- 0.34124 0.34227 0.34302 0.34497 0.34539 Eigenvalues --- 0.34710 0.34739 0.34861 0.351171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.84737899D-04 EMin= 2.46852880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02840436 RMS(Int)= 0.00042987 Iteration 2 RMS(Cart)= 0.00046742 RMS(Int)= 0.00008785 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008785 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000431 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000479 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000514 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90339 0.00015 0.00000 0.00017 0.00017 2.90356 R2 2.07009 0.00003 0.00000 0.00000 0.00000 2.07009 R3 2.07169 0.00038 0.00000 0.00064 0.00064 2.07233 R4 2.06884 -0.00043 0.00000 -0.00084 -0.00084 2.06800 R5 2.91291 0.00096 0.00000 0.00188 0.00188 2.91479 R6 2.07088 0.00048 0.00000 -0.00034 -0.00034 2.07054 R7 2.07137 -0.00058 0.00000 -0.00013 -0.00013 2.07124 R8 2.88941 0.00012 0.00000 -0.00050 -0.00050 2.88892 R9 2.88668 -0.00147 0.00000 -0.00131 -0.00131 2.88537 R10 3.53784 0.00211 0.00000 0.00466 0.00466 3.54250 R11 2.07392 0.00055 0.00000 0.00094 0.00094 2.07486 R12 2.06682 -0.00054 0.00000 -0.00055 -0.00055 2.06626 R13 2.06707 0.00007 0.00000 0.00003 0.00003 2.06710 R14 2.06821 -0.00024 0.00000 -0.00001 -0.00001 2.06819 R15 2.07191 0.00001 0.00000 0.00001 0.00001 2.07192 R16 2.06659 0.00006 0.00000 -0.00005 -0.00005 2.06654 A1 1.91417 0.00004 0.00000 -0.00022 -0.00022 1.91395 A2 1.96077 0.00090 0.00000 0.00050 0.00050 1.96127 A3 1.95261 -0.00094 0.00000 -0.00168 -0.00168 1.95093 A4 1.87278 -0.00030 0.00000 -0.00000 -0.00000 1.87278 A5 1.87502 0.00029 0.00000 0.00111 0.00111 1.87612 A6 1.88480 0.00001 0.00000 0.00040 0.00040 1.88519 A7 2.00192 0.00024 0.00000 0.00125 0.00107 2.00299 A8 1.85984 0.00348 0.00000 0.02942 0.02946 1.88929 A9 1.95624 -0.00372 0.00000 -0.03073 -0.03065 1.92560 A10 1.88944 -0.00140 0.00000 -0.00227 -0.00249 1.88695 A11 1.89013 0.00157 0.00000 0.00449 0.00429 1.89442 A12 1.85984 -0.00013 0.00000 -0.00118 -0.00094 1.85890 A13 1.95173 0.00190 0.00000 0.00943 0.00924 1.96096 A14 1.97791 0.00256 0.00000 0.00622 0.00616 1.98408 A15 1.84375 -0.00143 0.00000 0.00158 0.00139 1.84513 A16 1.99574 -0.00599 0.00000 -0.03408 -0.03398 1.96176 A17 1.81779 0.00361 0.00000 0.02399 0.02386 1.84165 A18 1.85983 -0.00033 0.00000 -0.00314 -0.00294 1.85688 A19 1.91648 0.00051 0.00000 -0.00142 -0.00142 1.91506 A20 1.93754 -0.00096 0.00000 -0.00062 -0.00062 1.93692 A21 1.93798 0.00039 0.00000 0.00152 0.00152 1.93950 A22 1.89120 0.00013 0.00000 -0.00065 -0.00065 1.89055 A23 1.88539 -0.00031 0.00000 0.00045 0.00045 1.88584 A24 1.89382 0.00024 0.00000 0.00072 0.00072 1.89455 A25 1.94157 -0.00076 0.00000 0.00066 0.00066 1.94223 A26 1.91841 0.00024 0.00000 -0.00002 -0.00003 1.91839 A27 1.93202 0.00020 0.00000 -0.00072 -0.00072 1.93130 A28 1.89235 0.00025 0.00000 -0.00003 -0.00003 1.89232 A29 1.89212 0.00024 0.00000 -0.00028 -0.00028 1.89184 A30 1.88596 -0.00014 0.00000 0.00041 0.00041 1.88637 D1 -3.10259 0.00044 0.00000 0.02532 0.02531 -3.07728 D2 1.09019 -0.00038 0.00000 0.00682 0.00668 1.09688 D3 -0.93795 -0.00033 0.00000 0.00695 0.00709 -0.93086 D4 -1.02149 0.00066 0.00000 0.02549 0.02548 -0.99601 D5 -3.11189 -0.00015 0.00000 0.00699 0.00686 -3.10504 D6 1.14315 -0.00010 0.00000 0.00712 0.00726 1.15041 D7 1.10188 0.00065 0.00000 0.02514 0.02513 1.12701 D8 -0.98852 -0.00017 0.00000 0.00664 0.00651 -0.98202 D9 -3.01666 -0.00012 0.00000 0.00677 0.00691 -3.00975 D10 1.39626 -0.00604 0.00000 0.00000 0.00000 1.39626 D11 -0.89048 -0.00162 0.00000 0.03396 0.03403 -0.85644 D12 -2.92026 -0.00169 0.00000 0.03351 0.03348 -2.88678 D13 -2.81307 -0.00247 0.00000 0.03649 0.03646 -2.77661 D14 1.18338 0.00195 0.00000 0.07045 0.07049 1.25387 D15 -0.84640 0.00188 0.00000 0.07000 0.06994 -0.77646 D16 -0.80309 -0.00254 0.00000 0.03626 0.03628 -0.76681 D17 -3.08983 0.00188 0.00000 0.07022 0.07031 -3.01951 D18 1.16358 0.00181 0.00000 0.06977 0.06976 1.23334 D19 -1.13882 0.00054 0.00000 0.02497 0.02502 -1.11380 D20 0.95205 0.00043 0.00000 0.02284 0.02290 0.97495 D21 3.06046 0.00035 0.00000 0.02437 0.02442 3.08488 D22 1.13878 0.00051 0.00000 0.01157 0.01168 1.15047 D23 -3.05353 0.00039 0.00000 0.00945 0.00956 -3.04397 D24 -0.94513 0.00032 0.00000 0.01097 0.01108 -0.93404 D25 -3.12164 -0.00063 0.00000 0.00575 0.00558 -3.11606 D26 -1.03077 -0.00074 0.00000 0.00362 0.00346 -1.02731 D27 1.07764 -0.00081 0.00000 0.00515 0.00498 1.08262 D28 -0.89967 0.00003 0.00000 -0.00181 -0.00174 -0.90141 D29 1.19647 0.00001 0.00000 -0.00144 -0.00137 1.19510 D30 -3.00460 0.00011 0.00000 -0.00141 -0.00134 -3.00594 D31 3.11883 0.00048 0.00000 0.01063 0.01064 3.12947 D32 -1.06822 0.00046 0.00000 0.01100 0.01101 -1.05720 D33 1.01390 0.00056 0.00000 0.01103 0.01104 1.02495 D34 1.12060 -0.00052 0.00000 0.00151 0.00143 1.12203 D35 -3.06644 -0.00055 0.00000 0.00188 0.00180 -3.06464 D36 -0.98432 -0.00045 0.00000 0.00191 0.00183 -0.98250 Item Value Threshold Converged? Maximum Force 0.003346 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.096861 0.001800 NO RMS Displacement 0.028420 0.001200 NO Predicted change in Energy=-4.566876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242952 -0.620568 0.341385 2 6 0 0.121441 0.399364 1.431239 3 6 0 1.426894 0.092104 2.193150 4 6 0 2.670182 0.515132 1.410618 5 1 0 2.741553 -0.069532 0.484006 6 1 0 2.624105 1.574952 1.145614 7 1 0 3.580167 0.341087 1.992144 8 1 0 -1.142991 -0.288902 -0.187692 9 1 0 0.551387 -0.734504 -0.406040 10 1 0 -0.454523 -1.607779 0.763548 11 1 0 -0.697666 0.432051 2.158230 12 1 0 0.196960 1.404934 1.001755 13 6 0 1.518407 -1.346051 2.697806 14 1 0 0.625241 -1.625510 3.265219 15 1 0 1.619414 -2.033696 1.849832 16 1 0 2.391506 -1.473333 3.343861 17 17 0 1.396023 1.185907 3.715256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536498 0.000000 3 C 2.593322 1.542441 0.000000 4 C 3.304455 2.551452 1.528749 0.000000 5 H 3.038297 2.825260 2.162319 1.097968 0.000000 6 H 3.699609 2.779733 2.174737 1.093420 1.776470 7 H 4.273877 3.504396 2.176919 1.093863 1.773798 8 H 1.095443 2.166434 3.523902 4.212048 3.948288 9 H 1.096631 2.201387 2.864539 3.057962 2.455850 10 H 1.094336 2.192298 2.910859 3.832654 3.557984 11 H 2.148418 1.095683 2.151869 3.450830 3.857828 12 H 2.175378 1.096052 2.157704 2.660027 2.986146 13 C 3.030087 2.569470 1.526873 2.539181 2.833107 14 H 3.211304 2.778023 2.177654 3.493376 3.825570 15 H 2.782221 2.887720 2.161934 2.791692 2.642464 16 H 4.084414 3.509745 2.169148 2.787307 3.204990 17 Cl 4.163243 2.731289 1.874611 2.717495 3.718541 6 7 8 9 10 6 H 0.000000 7 H 1.775693 0.000000 8 H 4.409384 5.239922 0.000000 9 H 3.469493 4.010198 1.765546 0.000000 10 H 4.444514 4.646101 1.765867 1.772682 0.000000 11 H 3.655924 4.282022 2.494281 3.081633 2.482975 12 H 2.437342 3.682218 2.465630 2.585479 3.091539 13 C 3.487710 2.755947 4.065305 3.308017 2.775304 14 H 4.327948 3.770917 4.103141 3.778556 2.724805 15 H 3.811517 3.082921 3.850545 2.813812 2.379629 16 H 3.765425 2.555812 5.134921 4.241894 3.843953 17 Cl 2.874474 2.907459 4.884123 4.624551 4.465623 11 12 13 14 15 11 H 0.000000 12 H 1.756215 0.000000 13 C 2.892018 3.491522 0.000000 14 H 2.684970 3.806611 1.094441 0.000000 15 H 3.397629 3.816646 1.096412 1.777166 0.000000 16 H 3.818271 4.311138 1.093568 1.774552 1.772641 17 Cl 2.715909 2.974696 2.731482 2.949696 3.727674 16 17 16 H 0.000000 17 Cl 2.863647 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8480008 1.8495401 1.7539298 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9197703950 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.48D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004190 0.006413 0.004709 Rot= 0.999989 -0.003030 0.001669 -0.003032 Ang= -0.53 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.369796509 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001702031 0.001837497 -0.002036574 2 6 -0.002406718 -0.003333634 0.002496756 3 6 0.000450769 0.004514644 0.001056907 4 6 0.000151855 -0.002798873 -0.001409072 5 1 -0.000002762 0.000026604 0.000020568 6 1 -0.000028843 0.000019757 0.000024209 7 1 0.000015575 -0.000020948 -0.000022886 8 1 0.000002884 -0.000031068 -0.000024540 9 1 -0.000022950 -0.000061456 0.000012970 10 1 0.000004418 -0.000065127 -0.000001349 11 1 -0.000049767 0.000085288 -0.000082575 12 1 0.000055876 -0.000087054 -0.000061534 13 6 0.000131852 -0.000068748 -0.000000145 14 1 0.000009082 0.000009335 0.000002041 15 1 -0.000006438 0.000006746 0.000017721 16 1 -0.000012509 0.000030290 -0.000027470 17 17 0.000005645 -0.000063255 0.000034973 ------------------------------------------------------------------- Cartesian Forces: Max 0.004514644 RMS 0.001130503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002704722 RMS 0.000523519 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 17 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.55D-04 DEPred=-4.57D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.2810D+00 5.4557D-01 Trust test= 9.96D-01 RLast= 1.82D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00329 0.00446 0.01579 0.03669 Eigenvalues --- 0.04552 0.05338 0.05477 0.05535 0.05667 Eigenvalues --- 0.05693 0.05723 0.07204 0.07965 0.08346 Eigenvalues --- 0.11252 0.13874 0.14549 0.14810 0.15368 Eigenvalues --- 0.15885 0.16127 0.16236 0.16514 0.16704 Eigenvalues --- 0.17789 0.18304 0.20130 0.25247 0.27274 Eigenvalues --- 0.30569 0.31245 0.32046 0.33630 0.33940 Eigenvalues --- 0.34126 0.34227 0.34302 0.34498 0.34543 Eigenvalues --- 0.34709 0.34741 0.34862 0.351421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.75205707D-06 EMin= 2.46760269D-03 Quartic linear search produced a step of 0.03272. Iteration 1 RMS(Cart)= 0.00282354 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90356 -0.00007 0.00001 -0.00021 -0.00020 2.90336 R2 2.07009 0.00000 0.00000 -0.00001 -0.00001 2.07008 R3 2.07233 -0.00002 0.00002 -0.00011 -0.00009 2.07224 R4 2.06800 0.00006 -0.00003 0.00022 0.00019 2.06819 R5 2.91479 0.00013 0.00006 0.00050 0.00056 2.91535 R6 2.07054 -0.00001 -0.00001 -0.00009 -0.00010 2.07044 R7 2.07124 -0.00005 -0.00000 -0.00005 -0.00005 2.07119 R8 2.88892 0.00005 -0.00002 0.00037 0.00035 2.88927 R9 2.88537 0.00003 -0.00004 0.00031 0.00027 2.88564 R10 3.54250 -0.00001 0.00015 -0.00105 -0.00090 3.54160 R11 2.07486 -0.00003 0.00003 -0.00016 -0.00013 2.07473 R12 2.06626 0.00001 -0.00002 0.00005 0.00003 2.06629 R13 2.06710 0.00000 0.00000 0.00003 0.00004 2.06714 R14 2.06819 -0.00001 -0.00000 -0.00003 -0.00003 2.06817 R15 2.07192 -0.00002 0.00000 -0.00008 -0.00008 2.07184 R16 2.06654 -0.00003 -0.00000 -0.00008 -0.00008 2.06646 A1 1.91395 0.00005 -0.00001 0.00043 0.00042 1.91437 A2 1.96127 0.00005 0.00002 0.00021 0.00023 1.96149 A3 1.95093 0.00001 -0.00006 0.00029 0.00024 1.95117 A4 1.87278 -0.00003 -0.00000 -0.00013 -0.00013 1.87265 A5 1.87612 -0.00002 0.00004 -0.00021 -0.00017 1.87595 A6 1.88519 -0.00005 0.00001 -0.00064 -0.00063 1.88456 A7 2.00299 -0.00017 0.00003 -0.00067 -0.00064 2.00235 A8 1.88929 0.00112 0.00096 0.00007 0.00104 1.89033 A9 1.92560 -0.00107 -0.00100 -0.00027 -0.00127 1.92433 A10 1.88695 0.00012 -0.00008 0.00200 0.00191 1.88886 A11 1.89442 0.00006 0.00014 -0.00105 -0.00092 1.89350 A12 1.85890 -0.00004 -0.00003 0.00002 0.00000 1.85890 A13 1.96096 0.00020 0.00030 -0.00145 -0.00115 1.95981 A14 1.98408 0.00024 0.00020 0.00041 0.00061 1.98469 A15 1.84513 0.00006 0.00005 0.00103 0.00107 1.84621 A16 1.96176 -0.00121 -0.00111 0.00006 -0.00105 1.96071 A17 1.84165 0.00097 0.00078 0.00013 0.00091 1.84256 A18 1.85688 -0.00013 -0.00010 -0.00005 -0.00014 1.85675 A19 1.91506 0.00001 -0.00005 0.00013 0.00008 1.91514 A20 1.93692 -0.00006 -0.00002 -0.00031 -0.00033 1.93659 A21 1.93950 0.00004 0.00005 0.00025 0.00030 1.93980 A22 1.89055 0.00002 -0.00002 0.00004 0.00002 1.89057 A23 1.88584 -0.00002 0.00001 -0.00015 -0.00014 1.88570 A24 1.89455 0.00002 0.00002 0.00005 0.00007 1.89462 A25 1.94223 -0.00000 0.00002 0.00009 0.00012 1.94235 A26 1.91839 0.00002 -0.00000 0.00018 0.00018 1.91857 A27 1.93130 -0.00004 -0.00002 -0.00040 -0.00043 1.93087 A28 1.89232 -0.00000 -0.00000 0.00002 0.00001 1.89233 A29 1.89184 0.00002 -0.00001 0.00004 0.00003 1.89187 A30 1.88637 0.00001 0.00001 0.00008 0.00009 1.88646 D1 -3.07728 0.00058 0.00083 0.00303 0.00386 -3.07342 D2 1.09688 -0.00029 0.00022 0.00086 0.00107 1.09795 D3 -0.93086 -0.00030 0.00023 0.00093 0.00117 -0.92969 D4 -0.99601 0.00061 0.00083 0.00330 0.00413 -0.99188 D5 -3.10504 -0.00026 0.00022 0.00112 0.00134 -3.10370 D6 1.15041 -0.00028 0.00024 0.00120 0.00144 1.15185 D7 1.12701 0.00058 0.00082 0.00282 0.00365 1.13066 D8 -0.98202 -0.00029 0.00021 0.00065 0.00086 -0.98116 D9 -3.00975 -0.00030 0.00023 0.00073 0.00096 -3.00879 D10 1.39626 -0.00270 0.00000 0.00000 0.00000 1.39626 D11 -0.85644 -0.00140 0.00111 0.00085 0.00197 -0.85448 D12 -2.88678 -0.00141 0.00110 0.00004 0.00114 -2.88565 D13 -2.77661 -0.00129 0.00119 0.00112 0.00231 -2.77430 D14 1.25387 0.00002 0.00231 0.00197 0.00428 1.25815 D15 -0.77646 0.00001 0.00229 0.00116 0.00345 -0.77302 D16 -0.76681 -0.00124 0.00119 0.00165 0.00284 -0.76397 D17 -3.01951 0.00007 0.00230 0.00250 0.00480 -3.01471 D18 1.23334 0.00006 0.00228 0.00169 0.00397 1.23731 D19 -1.11380 0.00045 0.00082 0.00364 0.00446 -1.10934 D20 0.97495 0.00044 0.00075 0.00357 0.00432 0.97928 D21 3.08488 0.00044 0.00080 0.00359 0.00439 3.08927 D22 1.15047 -0.00011 0.00038 0.00299 0.00338 1.15385 D23 -3.04397 -0.00012 0.00031 0.00293 0.00324 -3.04073 D24 -0.93404 -0.00011 0.00036 0.00294 0.00331 -0.93074 D25 -3.11606 -0.00029 0.00018 0.00305 0.00322 -3.11283 D26 -1.02731 -0.00030 0.00011 0.00298 0.00309 -1.02422 D27 1.08262 -0.00030 0.00016 0.00300 0.00315 1.08577 D28 -0.90141 -0.00025 -0.00006 -0.00257 -0.00262 -0.90403 D29 1.19510 -0.00024 -0.00004 -0.00237 -0.00241 1.19269 D30 -3.00594 -0.00024 -0.00004 -0.00241 -0.00245 -3.00839 D31 3.12947 0.00034 0.00035 -0.00095 -0.00060 3.12887 D32 -1.05720 0.00035 0.00036 -0.00075 -0.00039 -1.05759 D33 1.02495 0.00035 0.00036 -0.00079 -0.00043 1.02452 D34 1.12203 -0.00012 0.00005 -0.00111 -0.00107 1.12096 D35 -3.06464 -0.00012 0.00006 -0.00091 -0.00086 -3.06550 D36 -0.98250 -0.00012 0.00006 -0.00096 -0.00090 -0.98339 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.007826 0.001800 NO RMS Displacement 0.002824 0.001200 NO Predicted change in Energy=-1.802198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242462 -0.621076 0.342174 2 6 0 0.120816 0.399731 1.431429 3 6 0 1.426113 0.092497 2.194216 4 6 0 2.668969 0.515539 1.410642 5 1 0 2.737556 -0.066291 0.482119 6 1 0 2.624140 1.576282 1.149076 7 1 0 3.579851 0.338047 1.989752 8 1 0 -1.139862 -0.288434 -0.190751 9 1 0 0.554028 -0.738646 -0.402324 10 1 0 -0.457787 -1.607269 0.765087 11 1 0 -0.699547 0.435693 2.156766 12 1 0 0.198819 1.404018 0.999464 13 6 0 1.519147 -1.346145 2.697631 14 1 0 0.627178 -1.626537 3.266436 15 1 0 1.619145 -2.033195 1.849107 16 1 0 2.393435 -1.473065 3.342074 17 17 0 1.395609 1.184506 3.717032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536390 0.000000 3 C 2.592949 1.542737 0.000000 4 C 3.303021 2.550869 1.528936 0.000000 5 H 3.034448 2.822357 2.162492 1.097900 0.000000 6 H 3.700929 2.780401 2.174674 1.093436 1.776440 7 H 4.271359 3.504348 2.177312 1.093882 1.773670 8 H 1.095439 2.166644 3.523833 4.209279 3.941633 9 H 1.096584 2.201414 2.862402 3.054964 2.449918 10 H 1.094439 2.192451 2.912162 3.834013 3.558778 11 H 2.149054 1.095628 2.153512 3.451083 3.856178 12 H 2.174342 1.096025 2.157260 2.657086 2.979034 13 C 3.029383 2.570346 1.527014 2.538562 2.833908 14 H 3.212247 2.780182 2.177851 3.493047 3.826289 15 H 2.780379 2.887659 2.162158 2.791134 2.643522 16 H 4.083288 3.510374 2.168934 2.785838 3.205741 17 Cl 4.163300 2.732206 1.874135 2.718160 3.718867 6 7 8 9 10 6 H 0.000000 7 H 1.775766 0.000000 8 H 4.409083 5.236675 0.000000 9 H 3.471469 4.004610 1.765422 0.000000 10 H 4.447552 4.646136 1.765836 1.772321 0.000000 11 H 3.655582 4.283769 2.495811 3.082120 2.483729 12 H 2.436031 3.680808 2.464359 2.584993 3.090940 13 C 3.487063 2.753924 4.065935 3.303063 2.776901 14 H 4.327716 3.769322 4.106713 3.775381 2.726585 15 H 3.811611 3.080087 3.849329 2.807005 2.381210 16 H 3.763108 2.552740 5.135016 4.235954 3.845561 17 Cl 2.873530 2.910481 4.885584 4.623404 4.465766 11 12 13 14 15 11 H 0.000000 12 H 1.756150 0.000000 13 C 2.896563 3.491480 0.000000 14 H 2.691535 3.808795 1.094426 0.000000 15 H 3.400940 3.814925 1.096371 1.777130 0.000000 16 H 3.822937 4.310658 1.093525 1.774525 1.772631 17 Cl 2.717504 2.977527 2.731050 2.948812 3.727293 16 17 16 H 0.000000 17 Cl 2.863378 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8490583 1.8493913 1.7538903 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9204694159 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.48D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000540 0.000662 0.001182 Rot= 1.000000 -0.000230 -0.000023 -0.000134 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369798491 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001571354 0.001609269 -0.001984304 2 6 -0.002161565 -0.003202263 0.002348431 3 6 0.000468846 0.004285530 0.000920559 4 6 0.000113853 -0.002657135 -0.001296828 5 1 -0.000012465 0.000000871 0.000010049 6 1 -0.000002775 0.000009799 0.000000901 7 1 -0.000005147 0.000001472 0.000006073 8 1 -0.000006402 -0.000009050 -0.000006687 9 1 0.000006362 -0.000005853 -0.000001463 10 1 0.000002614 -0.000010559 0.000011261 11 1 0.000000646 -0.000008607 -0.000016753 12 1 0.000010648 -0.000005479 0.000000799 13 6 0.000020615 -0.000010977 0.000009290 14 1 -0.000004585 -0.000000165 0.000003288 15 1 -0.000001029 0.000004188 -0.000001047 16 1 -0.000000744 0.000010141 -0.000001984 17 17 -0.000000226 -0.000011181 -0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.004285530 RMS 0.001063003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002586638 RMS 0.000498109 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 17 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.98D-06 DEPred=-1.80D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.2810D+00 5.1835D-02 Trust test= 1.10D+00 RLast= 1.73D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00247 0.00328 0.00442 0.01585 0.03681 Eigenvalues --- 0.04539 0.05303 0.05476 0.05536 0.05662 Eigenvalues --- 0.05693 0.05722 0.07197 0.07945 0.08332 Eigenvalues --- 0.11163 0.13877 0.14273 0.14815 0.15184 Eigenvalues --- 0.15885 0.16130 0.16185 0.16524 0.16702 Eigenvalues --- 0.17794 0.18317 0.19645 0.24824 0.27286 Eigenvalues --- 0.30676 0.31226 0.32014 0.33610 0.33948 Eigenvalues --- 0.34124 0.34228 0.34304 0.34497 0.34549 Eigenvalues --- 0.34703 0.34745 0.34864 0.350941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.18150323D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06593 -0.06593 Iteration 1 RMS(Cart)= 0.00035935 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90336 -0.00002 -0.00001 -0.00008 -0.00009 2.90326 R2 2.07008 0.00001 -0.00000 0.00002 0.00002 2.07010 R3 2.07224 0.00000 -0.00001 0.00002 0.00001 2.07226 R4 2.06819 0.00001 0.00001 0.00003 0.00004 2.06823 R5 2.91535 -0.00001 0.00004 -0.00002 0.00001 2.91536 R6 2.07044 -0.00001 -0.00001 -0.00003 -0.00004 2.07040 R7 2.07119 -0.00000 -0.00000 -0.00001 -0.00002 2.07117 R8 2.88927 0.00000 0.00002 0.00003 0.00005 2.88932 R9 2.88564 0.00000 0.00002 -0.00001 0.00001 2.88565 R10 3.54160 -0.00001 -0.00006 -0.00005 -0.00011 3.54149 R11 2.07473 -0.00001 -0.00001 -0.00003 -0.00003 2.07470 R12 2.06629 0.00001 0.00000 0.00002 0.00002 2.06631 R13 2.06714 -0.00000 0.00000 0.00000 0.00001 2.06714 R14 2.06817 0.00001 -0.00000 0.00002 0.00001 2.06818 R15 2.07184 -0.00000 -0.00001 -0.00000 -0.00001 2.07183 R16 2.06646 -0.00000 -0.00001 -0.00001 -0.00002 2.06645 A1 1.91437 0.00001 0.00003 0.00015 0.00018 1.91455 A2 1.96149 0.00000 0.00001 0.00003 0.00004 1.96154 A3 1.95117 -0.00001 0.00002 -0.00014 -0.00012 1.95105 A4 1.87265 -0.00000 -0.00001 0.00002 0.00001 1.87266 A5 1.87595 -0.00000 -0.00001 -0.00004 -0.00005 1.87590 A6 1.88456 0.00000 -0.00004 -0.00002 -0.00006 1.88450 A7 2.00235 -0.00006 -0.00004 -0.00026 -0.00030 2.00205 A8 1.89033 0.00108 0.00007 -0.00005 0.00002 1.89035 A9 1.92433 -0.00104 -0.00008 0.00015 0.00007 1.92440 A10 1.88886 0.00000 0.00013 0.00006 0.00019 1.88905 A11 1.89350 0.00005 -0.00006 -0.00000 -0.00006 1.89344 A12 1.85890 -0.00002 0.00000 0.00011 0.00011 1.85901 A13 1.95981 0.00030 -0.00008 -0.00025 -0.00033 1.95949 A14 1.98469 0.00010 0.00004 0.00018 0.00022 1.98491 A15 1.84621 0.00003 0.00007 0.00005 0.00012 1.84633 A16 1.96071 -0.00112 -0.00007 0.00001 -0.00006 1.96065 A17 1.84256 0.00089 0.00006 0.00007 0.00013 1.84269 A18 1.85675 -0.00007 -0.00001 -0.00006 -0.00007 1.85668 A19 1.91514 -0.00002 0.00001 -0.00009 -0.00009 1.91506 A20 1.93659 0.00000 -0.00002 0.00001 -0.00001 1.93658 A21 1.93980 -0.00001 0.00002 -0.00003 -0.00001 1.93979 A22 1.89057 0.00001 0.00000 0.00005 0.00005 1.89062 A23 1.88570 0.00001 -0.00001 0.00005 0.00004 1.88575 A24 1.89462 0.00000 0.00000 0.00001 0.00001 1.89463 A25 1.94235 0.00000 0.00001 0.00001 0.00001 1.94236 A26 1.91857 -0.00000 0.00001 -0.00001 0.00001 1.91857 A27 1.93087 -0.00001 -0.00003 -0.00009 -0.00012 1.93075 A28 1.89233 0.00000 0.00000 0.00002 0.00002 1.89235 A29 1.89187 0.00000 0.00000 0.00004 0.00004 1.89191 A30 1.88646 0.00001 0.00001 0.00004 0.00004 1.88650 D1 -3.07342 0.00051 0.00025 -0.00021 0.00004 -3.07338 D2 1.09795 -0.00025 0.00007 -0.00009 -0.00002 1.09793 D3 -0.92969 -0.00027 0.00008 -0.00028 -0.00021 -0.92990 D4 -0.99188 0.00052 0.00027 -0.00007 0.00020 -0.99167 D5 -3.10370 -0.00024 0.00009 0.00005 0.00014 -3.10356 D6 1.15185 -0.00027 0.00009 -0.00014 -0.00005 1.15181 D7 1.13066 0.00051 0.00024 -0.00017 0.00007 1.13073 D8 -0.98116 -0.00024 0.00006 -0.00005 0.00000 -0.98115 D9 -3.00879 -0.00027 0.00006 -0.00025 -0.00018 -3.00898 D10 1.39626 -0.00259 0.00000 0.00000 -0.00000 1.39626 D11 -0.85448 -0.00137 0.00013 0.00004 0.00017 -0.85430 D12 -2.88565 -0.00136 0.00007 -0.00001 0.00006 -2.88558 D13 -2.77430 -0.00124 0.00015 -0.00018 -0.00003 -2.77433 D14 1.25815 -0.00003 0.00028 -0.00014 0.00014 1.25830 D15 -0.77302 -0.00002 0.00023 -0.00019 0.00003 -0.77298 D16 -0.76397 -0.00123 0.00019 -0.00002 0.00017 -0.76380 D17 -3.01471 -0.00002 0.00032 0.00003 0.00034 -3.01437 D18 1.23731 -0.00001 0.00026 -0.00003 0.00023 1.23754 D19 -1.10934 0.00043 0.00029 0.00004 0.00033 -1.10900 D20 0.97928 0.00043 0.00029 0.00005 0.00034 0.97961 D21 3.08927 0.00043 0.00029 0.00005 0.00034 3.08961 D22 1.15385 -0.00015 0.00022 0.00009 0.00031 1.15415 D23 -3.04073 -0.00015 0.00021 0.00010 0.00031 -3.04042 D24 -0.93074 -0.00015 0.00022 0.00010 0.00031 -0.93042 D25 -3.11283 -0.00027 0.00021 0.00006 0.00027 -3.11256 D26 -1.02422 -0.00027 0.00020 0.00007 0.00027 -1.02395 D27 1.08577 -0.00027 0.00021 0.00007 0.00028 1.08604 D28 -0.90403 -0.00018 -0.00017 -0.00018 -0.00035 -0.90438 D29 1.19269 -0.00018 -0.00016 -0.00016 -0.00031 1.19237 D30 -3.00839 -0.00018 -0.00016 -0.00017 -0.00033 -3.00872 D31 3.12887 0.00031 -0.00004 -0.00000 -0.00004 3.12883 D32 -1.05759 0.00032 -0.00003 0.00002 -0.00000 -1.05760 D33 1.02452 0.00031 -0.00003 0.00001 -0.00002 1.02450 D34 1.12096 -0.00013 -0.00007 -0.00006 -0.00013 1.12084 D35 -3.06550 -0.00013 -0.00006 -0.00003 -0.00009 -3.06559 D36 -0.98339 -0.00013 -0.00006 -0.00004 -0.00010 -0.98350 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001419 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-5.045637D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,12) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5289 -DE/DX = 0.0 ! ! R9 R(3,13) 1.527 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8741 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0979 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0964 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6853 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.3852 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7936 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2949 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4842 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9774 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7261 -DE/DX = -0.0001 ! ! A8 A(1,2,11) 108.3079 -DE/DX = 0.0011 ! ! A9 A(1,2,12) 110.256 -DE/DX = -0.001 ! ! A10 A(3,2,11) 108.2235 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.4896 -DE/DX = 0.0001 ! ! A12 A(11,2,12) 106.5069 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2891 -DE/DX = 0.0003 ! ! A14 A(2,3,13) 113.7142 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 105.7798 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.3404 -DE/DX = -0.0011 ! ! A17 A(4,3,17) 105.5712 -DE/DX = 0.0009 ! ! A18 A(13,3,17) 106.3839 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.7296 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9582 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1422 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3218 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0427 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5535 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.2882 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9258 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.6307 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4226 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.3962 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0862 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.094 -DE/DX = 0.0005 ! ! D2 D(8,1,2,11) 62.9077 -DE/DX = -0.0002 ! ! D3 D(8,1,2,12) -53.2673 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -56.8305 -DE/DX = 0.0005 ! ! D5 D(9,1,2,11) -177.8288 -DE/DX = -0.0002 ! ! D6 D(9,1,2,12) 65.9962 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 64.7821 -DE/DX = 0.0005 ! ! D8 D(10,1,2,11) -56.2163 -DE/DX = -0.0002 ! ! D9 D(10,1,2,12) -172.3912 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 79.9998 -DE/DX = -0.0026 ! ! D11 D(1,2,3,13) -48.9578 -DE/DX = -0.0014 ! ! D12 D(1,2,3,17) -165.3353 -DE/DX = -0.0014 ! ! D13 D(11,2,3,4) -158.9555 -DE/DX = -0.0012 ! ! D14 D(11,2,3,13) 72.0868 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -44.2906 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -43.7725 -DE/DX = -0.0012 ! ! D17 D(12,2,3,13) -172.7302 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 70.8924 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.5603 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) 56.1084 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 177.002 -DE/DX = 0.0004 ! ! D22 D(13,3,4,5) 66.1105 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -174.2208 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -53.3273 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) -178.3523 -DE/DX = -0.0003 ! ! D26 D(17,3,4,6) -58.6836 -DE/DX = -0.0003 ! ! D27 D(17,3,4,7) 62.21 -DE/DX = -0.0003 ! ! D28 D(2,3,13,14) -51.7972 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 68.3361 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -172.3679 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 179.2712 -DE/DX = 0.0003 ! ! D32 D(4,3,13,15) -60.5956 -DE/DX = 0.0003 ! ! D33 D(4,3,13,16) 58.7004 -DE/DX = 0.0003 ! ! D34 D(17,3,13,14) 64.2264 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -175.6404 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -56.3444 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01184578 RMS(Int)= 0.00789453 Iteration 2 RMS(Cart)= 0.00008139 RMS(Int)= 0.00789435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00789435 Iteration 1 RMS(Cart)= 0.00795128 RMS(Int)= 0.00529852 Iteration 2 RMS(Cart)= 0.00533875 RMS(Int)= 0.00585371 Iteration 3 RMS(Cart)= 0.00358499 RMS(Int)= 0.00673592 Iteration 4 RMS(Cart)= 0.00240755 RMS(Int)= 0.00748088 Iteration 5 RMS(Cart)= 0.00161694 RMS(Int)= 0.00803049 Iteration 6 RMS(Cart)= 0.00108601 RMS(Int)= 0.00841734 Iteration 7 RMS(Cart)= 0.00072944 RMS(Int)= 0.00868404 Iteration 8 RMS(Cart)= 0.00048996 RMS(Int)= 0.00886599 Iteration 9 RMS(Cart)= 0.00032910 RMS(Int)= 0.00898939 Iteration 10 RMS(Cart)= 0.00022106 RMS(Int)= 0.00907278 Iteration 11 RMS(Cart)= 0.00014849 RMS(Int)= 0.00912903 Iteration 12 RMS(Cart)= 0.00009974 RMS(Int)= 0.00916691 Iteration 13 RMS(Cart)= 0.00006700 RMS(Int)= 0.00919240 Iteration 14 RMS(Cart)= 0.00004501 RMS(Int)= 0.00920954 Iteration 15 RMS(Cart)= 0.00003023 RMS(Int)= 0.00922106 Iteration 16 RMS(Cart)= 0.00002031 RMS(Int)= 0.00922880 Iteration 17 RMS(Cart)= 0.00001364 RMS(Int)= 0.00923401 Iteration 18 RMS(Cart)= 0.00000916 RMS(Int)= 0.00923750 Iteration 19 RMS(Cart)= 0.00000615 RMS(Int)= 0.00923985 Iteration 20 RMS(Cart)= 0.00000413 RMS(Int)= 0.00924143 Iteration 21 RMS(Cart)= 0.00000278 RMS(Int)= 0.00924249 Iteration 22 RMS(Cart)= 0.00000187 RMS(Int)= 0.00924320 Iteration 23 RMS(Cart)= 0.00000125 RMS(Int)= 0.00924368 Iteration 24 RMS(Cart)= 0.00000084 RMS(Int)= 0.00924400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257193 -0.641250 0.360161 2 6 0 0.144120 0.406402 1.409945 3 6 0 1.439359 0.080516 2.182123 4 6 0 2.680642 0.546954 1.420810 5 1 0 2.768941 -0.010451 0.479030 6 1 0 2.617214 1.612794 1.184852 7 1 0 3.589642 0.373074 2.003966 8 1 0 -1.153521 -0.305441 -0.172608 9 1 0 0.526558 -0.802626 -0.389767 10 1 0 -0.489961 -1.607438 0.818759 11 1 0 -0.681894 0.452551 2.128239 12 1 0 0.240736 1.410111 0.980391 13 6 0 1.506705 -1.360979 2.681526 14 1 0 0.603573 -1.631554 3.237369 15 1 0 1.609044 -2.046353 1.831933 16 1 0 2.370568 -1.501533 3.337119 17 17 0 1.410618 1.170878 3.706083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536448 0.000000 3 C 2.592062 1.542759 0.000000 4 C 3.341808 2.540436 1.529034 0.000000 5 H 3.093465 2.816035 2.162543 1.097929 0.000000 6 H 3.744736 2.760841 2.174803 1.093486 1.776549 7 H 4.304543 3.496511 2.177394 1.093886 1.773717 8 H 1.095452 2.166810 3.523741 4.238675 3.987150 9 H 1.096676 2.201583 2.868408 3.120839 2.531923 10 H 1.094538 2.192513 2.903486 3.880283 3.645028 11 H 2.121997 1.095617 2.154305 3.437443 3.852600 12 H 2.200159 1.096031 2.156081 2.625291 2.942989 13 C 3.003013 2.568500 1.527039 2.570553 2.875441 14 H 3.162269 2.775579 2.177904 3.515679 3.863319 15 H 2.761027 2.887920 2.162175 2.835946 2.705663 16 H 4.062942 3.508744 2.168880 2.822177 3.248184 17 Cl 4.154588 2.731427 1.874078 2.687882 3.695193 6 7 8 9 10 6 H 0.000000 7 H 1.775801 0.000000 8 H 4.443058 5.262647 0.000000 9 H 3.561533 4.061368 1.765507 0.000000 10 H 4.489817 4.687249 1.765876 1.772447 0.000000 11 H 3.622190 4.274082 2.467971 3.062054 2.448495 12 H 2.393854 3.652167 2.493286 2.618249 3.108962 13 C 3.509500 2.793681 4.041911 3.271894 2.741773 14 H 4.335132 3.802160 4.058805 3.721447 2.654444 15 H 3.850257 3.131452 3.831544 2.766692 2.371706 16 H 3.793694 2.603380 5.115469 4.216458 3.812608 17 Cl 2.829801 2.877818 4.878379 4.631659 4.434849 11 12 13 14 15 11 H 0.000000 12 H 1.756623 0.000000 13 C 2.895683 3.489338 0.000000 14 H 2.688138 3.804908 1.094449 0.000000 15 H 3.403045 3.813730 1.096367 1.777155 0.000000 16 H 3.820649 4.309063 1.093534 1.774578 1.772663 17 Cl 2.717388 2.975779 2.732993 2.953751 3.728591 16 17 16 H 0.000000 17 Cl 2.863463 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8512533 1.8450727 1.7663113 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.1302619595 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.45D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001236 -0.000963 -0.004390 Rot= 0.999999 -0.000747 -0.001185 0.000315 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368540650 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003612873 0.003533091 -0.005264540 2 6 -0.005837681 -0.006484157 0.006200069 3 6 -0.001308400 0.009398085 0.001526218 4 6 0.001630487 -0.007650481 -0.002486203 5 1 0.000283163 -0.000109355 -0.000508771 6 1 -0.000457494 -0.000500997 0.000351121 7 1 0.000183824 -0.000058434 -0.000161575 8 1 0.000019056 0.000021344 -0.000083706 9 1 -0.000043866 -0.000423144 -0.000432122 10 1 0.000139168 0.000589627 0.000296258 11 1 0.000854993 0.002079788 0.001562800 12 1 -0.000745631 -0.001525309 -0.002204719 13 6 0.003069742 0.000819023 -0.001351941 14 1 0.000048856 0.000511745 -0.000169470 15 1 0.000089272 -0.000061896 0.000040345 16 1 0.000059450 -0.000082435 0.000010865 17 17 -0.001597811 -0.000056496 0.002675372 ------------------------------------------------------------------- Cartesian Forces: Max 0.009398085 RMS 0.002680987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006902282 RMS 0.001620830 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 18 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00247 0.00328 0.00443 0.01586 0.03613 Eigenvalues --- 0.04587 0.05304 0.05478 0.05536 0.05663 Eigenvalues --- 0.05693 0.05722 0.07294 0.07941 0.08281 Eigenvalues --- 0.11185 0.13861 0.14268 0.14783 0.15187 Eigenvalues --- 0.15878 0.16121 0.16175 0.16526 0.16701 Eigenvalues --- 0.17788 0.18309 0.19706 0.24814 0.27257 Eigenvalues --- 0.30670 0.31223 0.32022 0.33609 0.33948 Eigenvalues --- 0.34123 0.34229 0.34304 0.34498 0.34547 Eigenvalues --- 0.34706 0.34742 0.34862 0.350931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.86117427D-04 EMin= 2.47377968D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02742751 RMS(Int)= 0.00041346 Iteration 2 RMS(Cart)= 0.00044560 RMS(Int)= 0.00008707 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008707 Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000525 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000583 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000626 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90347 0.00023 0.00000 -0.00048 -0.00048 2.90299 R2 2.07010 0.00003 0.00000 0.00021 0.00021 2.07031 R3 2.07242 0.00033 0.00000 0.00066 0.00066 2.07308 R4 2.06838 -0.00043 0.00000 -0.00045 -0.00045 2.06793 R5 2.91539 0.00118 0.00000 0.00257 0.00257 2.91796 R6 2.07042 0.00047 0.00000 -0.00071 -0.00071 2.06971 R7 2.07120 -0.00060 0.00000 -0.00031 -0.00031 2.07089 R8 2.88945 0.00019 0.00000 0.00025 0.00025 2.88970 R9 2.88568 -0.00146 0.00000 -0.00116 -0.00116 2.88453 R10 3.54149 0.00217 0.00000 0.00433 0.00433 3.54582 R11 2.07479 0.00052 0.00000 0.00062 0.00062 2.07541 R12 2.06639 -0.00054 0.00000 -0.00039 -0.00039 2.06600 R13 2.06715 0.00008 0.00000 0.00003 0.00003 2.06717 R14 2.06821 -0.00025 0.00000 0.00001 0.00001 2.06822 R15 2.07183 0.00002 0.00000 -0.00007 -0.00007 2.07176 R16 2.06648 0.00006 0.00000 -0.00014 -0.00014 2.06634 A1 1.91451 0.00004 0.00000 0.00107 0.00107 1.91558 A2 1.96156 0.00091 0.00000 0.00072 0.00072 1.96228 A3 1.95108 -0.00093 0.00000 -0.00229 -0.00229 1.94878 A4 1.87265 -0.00031 0.00000 0.00018 0.00018 1.87283 A5 1.87587 0.00028 0.00000 0.00058 0.00058 1.87646 A6 1.88452 0.00001 0.00000 -0.00018 -0.00018 1.88434 A7 2.00120 0.00053 0.00000 -0.00011 -0.00029 2.00091 A8 1.85432 0.00376 0.00000 0.02878 0.02882 1.88314 A9 1.96024 -0.00417 0.00000 -0.03008 -0.03001 1.93024 A10 1.88991 -0.00149 0.00000 -0.00107 -0.00126 1.88865 A11 1.89188 0.00153 0.00000 0.00434 0.00411 1.89599 A12 1.85963 -0.00012 0.00000 -0.00058 -0.00035 1.85928 A13 1.94756 0.00214 0.00000 0.00700 0.00683 1.95439 A14 1.98244 0.00256 0.00000 0.00839 0.00830 1.99074 A15 1.84547 -0.00139 0.00000 0.00273 0.00256 1.84803 A16 1.99874 -0.00643 0.00000 -0.03438 -0.03428 1.96445 A17 1.81301 0.00390 0.00000 0.02465 0.02452 1.83753 A18 1.85871 -0.00039 0.00000 -0.00422 -0.00403 1.85468 A19 1.91507 0.00051 0.00000 -0.00228 -0.00229 1.91278 A20 1.93659 -0.00093 0.00000 -0.00055 -0.00055 1.93604 A21 1.93979 0.00038 0.00000 0.00132 0.00132 1.94111 A22 1.89064 0.00013 0.00000 -0.00010 -0.00010 1.89054 A23 1.88573 -0.00031 0.00000 0.00076 0.00076 1.88649 A24 1.89460 0.00024 0.00000 0.00088 0.00088 1.89548 A25 1.94237 -0.00074 0.00000 0.00084 0.00084 1.94320 A26 1.91856 0.00022 0.00000 -0.00005 -0.00005 1.91852 A27 1.93076 0.00019 0.00000 -0.00178 -0.00178 1.92898 A28 1.89235 0.00025 0.00000 0.00025 0.00025 1.89260 A29 1.89191 0.00022 0.00000 -0.00009 -0.00008 1.89183 A30 1.88650 -0.00013 0.00000 0.00087 0.00087 1.88737 D1 -3.09052 0.00057 0.00000 0.01846 0.01843 -3.07209 D2 1.10595 -0.00048 0.00000 -0.00009 -0.00021 1.10574 D3 -0.92075 -0.00040 0.00000 -0.00085 -0.00070 -0.92145 D4 -1.00884 0.00078 0.00000 0.01987 0.01985 -0.98900 D5 -3.09556 -0.00027 0.00000 0.00132 0.00120 -3.09436 D6 1.16093 -0.00018 0.00000 0.00057 0.00071 1.16164 D7 1.11362 0.00078 0.00000 0.01848 0.01846 1.13208 D8 -0.97310 -0.00027 0.00000 -0.00006 -0.00019 -0.97328 D9 -2.99979 -0.00019 0.00000 -0.00082 -0.00067 -3.00047 D10 1.48353 -0.00690 0.00000 0.00000 -0.00000 1.48353 D11 -0.80772 -0.00207 0.00000 0.03470 0.03478 -0.77294 D12 -2.83962 -0.00209 0.00000 0.03365 0.03362 -2.80600 D13 -2.73291 -0.00286 0.00000 0.03559 0.03557 -2.69734 D14 1.25903 0.00196 0.00000 0.07030 0.07035 1.32938 D15 -0.77287 0.00195 0.00000 0.06925 0.06918 -0.70368 D16 -0.72202 -0.00299 0.00000 0.03661 0.03664 -0.68538 D17 -3.01327 0.00184 0.00000 0.07132 0.07142 -2.94185 D18 1.23802 0.00183 0.00000 0.07027 0.07026 1.30828 D19 -1.12331 0.00067 0.00000 0.02230 0.02233 -1.10098 D20 0.96535 0.00057 0.00000 0.02035 0.02038 0.98573 D21 3.07532 0.00049 0.00000 0.02199 0.02202 3.09734 D22 1.15959 0.00045 0.00000 0.00942 0.00955 1.16914 D23 -3.03494 0.00035 0.00000 0.00747 0.00761 -3.02734 D24 -0.92497 0.00028 0.00000 0.00911 0.00925 -0.91573 D25 -3.10368 -0.00076 0.00000 0.00276 0.00259 -3.10109 D26 -1.01502 -0.00086 0.00000 0.00081 0.00065 -1.01438 D27 1.09495 -0.00094 0.00000 0.00245 0.00229 1.09724 D28 -0.89874 -0.00002 0.00000 -0.00806 -0.00801 -0.90675 D29 1.19801 -0.00004 0.00000 -0.00724 -0.00719 1.19083 D30 -3.00308 0.00006 0.00000 -0.00731 -0.00726 -3.01034 D31 3.11866 0.00053 0.00000 0.00635 0.00638 3.12503 D32 -1.06778 0.00051 0.00000 0.00717 0.00720 -1.06058 D33 1.01431 0.00061 0.00000 0.00710 0.00713 1.02144 D34 1.12538 -0.00057 0.00000 -0.00285 -0.00294 1.12245 D35 -3.06105 -0.00059 0.00000 -0.00203 -0.00212 -3.06317 D36 -0.97896 -0.00049 0.00000 -0.00210 -0.00218 -0.98115 Item Value Threshold Converged? Maximum Force 0.003410 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.099853 0.001800 NO RMS Displacement 0.027445 0.001200 NO Predicted change in Energy=-4.563477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266871 -0.645476 0.369679 2 6 0 0.135181 0.412723 1.408172 3 6 0 1.428978 0.091238 2.187296 4 6 0 2.679367 0.541703 1.431020 5 1 0 2.757311 -0.011672 0.485570 6 1 0 2.633302 1.609594 1.201365 7 1 0 3.585159 0.348708 2.013182 8 1 0 -1.150027 -0.305664 -0.182425 9 1 0 0.525525 -0.832678 -0.365527 10 1 0 -0.520845 -1.599167 0.842397 11 1 0 -0.684311 0.505391 2.128867 12 1 0 0.246475 1.394723 0.934660 13 6 0 1.523792 -1.354905 2.666522 14 1 0 0.626601 -1.650984 3.218990 15 1 0 1.639405 -2.026288 1.807560 16 1 0 2.390492 -1.486084 3.320188 17 17 0 1.375618 1.154494 3.732416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536196 0.000000 3 C 2.592756 1.544117 0.000000 4 C 3.349053 2.547556 1.529165 0.000000 5 H 3.092057 2.811916 2.161233 1.098260 0.000000 6 H 3.766703 2.777748 2.174365 1.093277 1.776582 7 H 4.304375 3.503210 2.178468 1.093901 1.774487 8 H 1.095561 2.167449 3.524822 4.240931 3.974913 9 H 1.097025 2.202135 2.861250 3.123386 2.525725 10 H 1.094299 2.190472 2.909987 3.895017 3.659750 11 H 2.143243 1.095242 2.154281 3.435497 3.848706 12 H 2.178334 1.095867 2.160204 2.625448 2.912717 13 C 2.997541 2.576081 1.526426 2.541444 2.842955 14 H 3.150859 2.789165 2.177966 3.495505 3.833908 15 H 2.758266 2.893264 2.161572 2.796048 2.656323 16 H 4.058781 3.513930 2.167002 2.786453 3.216132 17 Cl 4.152790 2.736973 1.876369 2.715087 3.716319 6 7 8 9 10 6 H 0.000000 7 H 1.776207 0.000000 8 H 4.460568 5.260311 0.000000 9 H 3.586443 4.051579 1.765996 0.000000 10 H 4.513718 4.692997 1.766148 1.772421 0.000000 11 H 3.617469 4.273910 2.493345 3.078333 2.472021 12 H 2.411275 3.661170 2.467673 2.594160 3.092033 13 C 3.487973 2.752887 4.045579 3.234591 2.750933 14 H 4.327705 3.769058 4.066438 3.678125 2.639604 15 H 3.817715 3.077149 3.834256 2.718040 2.404299 16 H 3.759201 2.549893 5.118297 4.182050 3.824673 17 Cl 2.862710 2.913267 4.882307 4.632996 4.419438 11 12 13 14 15 11 H 0.000000 12 H 1.755963 0.000000 13 C 2.936919 3.491610 0.000000 14 H 2.748965 3.826093 1.094456 0.000000 15 H 3.451419 3.795461 1.096329 1.777290 0.000000 16 H 3.852225 4.311218 1.093461 1.774470 1.773132 17 Cl 2.689984 3.026568 2.730416 2.948785 3.727202 16 17 16 H 0.000000 17 Cl 2.858768 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8310868 1.8523645 1.7559419 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.8774831866 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.40D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004029 0.008381 0.005042 Rot= 0.999989 -0.003352 0.001754 -0.002904 Ang= -0.55 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.369006997 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002074556 0.001844264 -0.002962211 2 6 -0.003170930 -0.004346230 0.003410902 3 6 0.000763823 0.006056003 0.001293145 4 6 0.000227929 -0.003658962 -0.001561239 5 1 0.000056924 0.000029880 -0.000038059 6 1 -0.000026008 -0.000037930 0.000015324 7 1 0.000039888 0.000001069 -0.000041400 8 1 0.000069127 0.000025231 0.000032897 9 1 -0.000097641 0.000015798 0.000023763 10 1 0.000003605 0.000012439 -0.000068458 11 1 -0.000068907 0.000233510 0.000025879 12 1 0.000001185 -0.000105848 -0.000123794 13 6 0.000058742 0.000031391 -0.000090838 14 1 0.000065825 0.000009893 -0.000018614 15 1 0.000001861 -0.000045264 0.000028153 16 1 -0.000003518 -0.000044199 -0.000008047 17 17 0.000003538 -0.000021046 0.000082597 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056003 RMS 0.001482022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003558306 RMS 0.000690326 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 18 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.66D-04 DEPred=-4.56D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.2810D+00 5.3234D-01 Trust test= 1.02D+00 RLast= 1.77D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00328 0.00442 0.01538 0.03668 Eigenvalues --- 0.04557 0.05309 0.05474 0.05540 0.05663 Eigenvalues --- 0.05699 0.05732 0.07217 0.07947 0.08319 Eigenvalues --- 0.11152 0.13889 0.14300 0.14803 0.15216 Eigenvalues --- 0.15888 0.16126 0.16220 0.16510 0.16704 Eigenvalues --- 0.17787 0.18311 0.19704 0.24834 0.27199 Eigenvalues --- 0.30633 0.31224 0.31937 0.33610 0.33945 Eigenvalues --- 0.34121 0.34226 0.34304 0.34498 0.34557 Eigenvalues --- 0.34697 0.34743 0.34864 0.350441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.03540164D-06 EMin= 2.47243456D-03 Quartic linear search produced a step of 0.06013. Iteration 1 RMS(Cart)= 0.00233771 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90299 0.00016 -0.00003 0.00048 0.00046 2.90345 R2 2.07031 -0.00006 0.00001 -0.00021 -0.00019 2.07012 R3 2.07308 -0.00009 0.00004 -0.00032 -0.00028 2.07280 R4 2.06793 -0.00004 -0.00003 -0.00005 -0.00008 2.06785 R5 2.91796 0.00034 0.00015 0.00087 0.00102 2.91898 R6 2.06971 0.00009 -0.00004 0.00013 0.00009 2.06980 R7 2.07089 -0.00004 -0.00002 0.00012 0.00010 2.07099 R8 2.88970 -0.00003 0.00001 -0.00017 -0.00016 2.88954 R9 2.88453 0.00003 -0.00007 0.00059 0.00052 2.88505 R10 3.54582 0.00006 0.00026 -0.00103 -0.00077 3.54505 R11 2.07541 0.00002 0.00004 0.00005 0.00009 2.07550 R12 2.06600 -0.00004 -0.00002 -0.00002 -0.00005 2.06595 R13 2.06717 0.00001 0.00000 -0.00002 -0.00002 2.06715 R14 2.06822 -0.00007 0.00000 -0.00017 -0.00016 2.06806 R15 2.07176 0.00001 -0.00000 -0.00000 -0.00001 2.07175 R16 2.06634 -0.00000 -0.00001 0.00005 0.00005 2.06639 A1 1.91558 -0.00009 0.00006 -0.00112 -0.00105 1.91453 A2 1.96228 0.00004 0.00004 -0.00035 -0.00031 1.96197 A3 1.94878 0.00009 -0.00014 0.00144 0.00130 1.95008 A4 1.87283 -0.00001 0.00001 -0.00025 -0.00024 1.87259 A5 1.87646 0.00000 0.00003 0.00019 0.00022 1.87668 A6 1.88434 -0.00004 -0.00001 0.00007 0.00006 1.88440 A7 2.00091 0.00036 -0.00002 0.00167 0.00163 2.00255 A8 1.88314 0.00141 0.00173 0.00039 0.00212 1.88526 A9 1.93024 -0.00163 -0.00180 -0.00129 -0.00309 1.92714 A10 1.88865 -0.00010 -0.00008 0.00136 0.00127 1.88992 A11 1.89599 -0.00002 0.00025 -0.00132 -0.00109 1.89490 A12 1.85928 -0.00000 -0.00002 -0.00090 -0.00090 1.85837 A13 1.95439 0.00069 0.00041 0.00047 0.00087 1.95526 A14 1.99074 0.00004 0.00050 -0.00123 -0.00074 1.99000 A15 1.84803 0.00002 0.00015 0.00091 0.00105 1.84908 A16 1.96445 -0.00169 -0.00206 0.00006 -0.00199 1.96246 A17 1.83753 0.00116 0.00147 -0.00058 0.00089 1.83842 A18 1.85468 -0.00003 -0.00024 0.00048 0.00025 1.85494 A19 1.91278 0.00010 -0.00014 0.00037 0.00023 1.91301 A20 1.93604 -0.00007 -0.00003 -0.00016 -0.00020 1.93585 A21 1.94111 0.00007 0.00008 0.00029 0.00037 1.94148 A22 1.89054 -0.00003 -0.00001 -0.00035 -0.00036 1.89018 A23 1.88649 -0.00007 0.00005 -0.00012 -0.00007 1.88642 A24 1.89548 -0.00000 0.00005 -0.00004 0.00001 1.89549 A25 1.94320 -0.00000 0.00005 0.00021 0.00026 1.94346 A26 1.91852 0.00006 -0.00000 0.00025 0.00025 1.91877 A27 1.92898 0.00005 -0.00011 0.00043 0.00032 1.92930 A28 1.89260 -0.00003 0.00001 -0.00023 -0.00022 1.89238 A29 1.89183 -0.00003 -0.00001 -0.00039 -0.00040 1.89143 A30 1.88737 -0.00005 0.00005 -0.00030 -0.00025 1.88712 D1 -3.07209 0.00074 0.00111 0.00010 0.00121 -3.07088 D2 1.10574 -0.00038 -0.00001 -0.00300 -0.00302 1.10272 D3 -0.92145 -0.00031 -0.00004 -0.00144 -0.00147 -0.92292 D4 -0.98900 0.00069 0.00119 -0.00120 -0.00000 -0.98900 D5 -3.09436 -0.00043 0.00007 -0.00430 -0.00423 -3.09859 D6 1.16164 -0.00036 0.00004 -0.00274 -0.00269 1.15896 D7 1.13208 0.00073 0.00111 -0.00031 0.00080 1.13288 D8 -0.97328 -0.00039 -0.00001 -0.00341 -0.00343 -0.97671 D9 -3.00047 -0.00031 -0.00004 -0.00185 -0.00188 -3.00235 D10 1.48353 -0.00356 -0.00000 0.00000 0.00000 1.48353 D11 -0.77294 -0.00183 0.00209 0.00058 0.00267 -0.77027 D12 -2.80600 -0.00183 0.00202 0.00007 0.00209 -2.80392 D13 -2.69734 -0.00160 0.00214 0.00257 0.00471 -2.69263 D14 1.32938 0.00013 0.00423 0.00315 0.00738 1.33676 D15 -0.70368 0.00012 0.00416 0.00264 0.00680 -0.69689 D16 -0.68538 -0.00166 0.00220 0.00154 0.00374 -0.68164 D17 -2.94185 0.00006 0.00429 0.00212 0.00642 -2.93543 D18 1.30828 0.00006 0.00422 0.00161 0.00583 1.31411 D19 -1.10098 0.00063 0.00134 0.00194 0.00328 -1.09770 D20 0.98573 0.00061 0.00123 0.00163 0.00286 0.98859 D21 3.09734 0.00061 0.00132 0.00166 0.00299 3.10033 D22 1.16914 -0.00019 0.00057 0.00069 0.00127 1.17041 D23 -3.02734 -0.00021 0.00046 0.00038 0.00085 -3.02649 D24 -0.91573 -0.00021 0.00056 0.00042 0.00098 -0.91474 D25 -3.10109 -0.00039 0.00016 0.00096 0.00110 -3.09998 D26 -1.01438 -0.00040 0.00004 0.00065 0.00068 -1.01370 D27 1.09724 -0.00041 0.00014 0.00069 0.00081 1.09805 D28 -0.90675 -0.00020 -0.00048 -0.00211 -0.00259 -0.90934 D29 1.19083 -0.00020 -0.00043 -0.00210 -0.00253 1.18829 D30 -3.01034 -0.00019 -0.00044 -0.00204 -0.00248 -3.01282 D31 3.12503 0.00034 0.00038 -0.00173 -0.00135 3.12369 D32 -1.06058 0.00034 0.00043 -0.00172 -0.00129 -1.06187 D33 1.02144 0.00034 0.00043 -0.00166 -0.00123 1.02021 D34 1.12245 -0.00017 -0.00018 -0.00136 -0.00154 1.12091 D35 -3.06317 -0.00016 -0.00013 -0.00135 -0.00148 -3.06465 D36 -0.98115 -0.00016 -0.00013 -0.00129 -0.00143 -0.98257 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.009168 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-3.431449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268519 -0.646719 0.369983 2 6 0 0.134610 0.412009 1.407875 3 6 0 1.428816 0.092341 2.188139 4 6 0 2.679850 0.542044 1.432648 5 1 0 2.757365 -0.010105 0.486393 6 1 0 2.634900 1.610195 1.204104 7 1 0 3.585498 0.347471 2.014486 8 1 0 -1.150950 -0.305275 -0.182068 9 1 0 0.523530 -0.834463 -0.365237 10 1 0 -0.523788 -1.600313 0.842103 11 1 0 -0.685159 0.510242 2.127589 12 1 0 0.248021 1.391845 0.930278 13 6 0 1.525099 -1.354486 2.665888 14 1 0 0.629021 -1.651831 3.219309 15 1 0 1.639944 -2.025165 1.806278 16 1 0 2.392654 -1.486160 3.318360 17 17 0 1.374256 1.154026 3.733804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536437 0.000000 3 C 2.594773 1.544658 0.000000 4 C 3.351909 2.548680 1.529080 0.000000 5 H 3.094318 2.811789 2.161360 1.098306 0.000000 6 H 3.770844 2.780040 2.174131 1.093252 1.776367 7 H 4.306536 3.504393 2.178651 1.093889 1.774468 8 H 1.095458 2.166814 3.525787 4.242675 3.976040 9 H 1.096877 2.202018 2.863257 3.126800 2.528806 10 H 1.094258 2.191581 2.913684 3.898941 3.663504 11 H 2.145070 1.095289 2.155736 3.436167 3.849059 12 H 2.176347 1.095919 2.159908 2.624563 2.908489 13 C 2.998195 2.576152 1.526703 2.539913 2.841838 14 H 3.151902 2.790192 2.178330 3.494445 3.833268 15 H 2.757768 2.892157 2.161995 2.794918 2.655409 16 H 4.059486 3.514507 2.167498 2.784242 3.214310 17 Cl 4.154116 2.738111 1.875962 2.715588 3.716702 6 7 8 9 10 6 H 0.000000 7 H 1.776183 0.000000 8 H 4.463537 5.261641 0.000000 9 H 3.591250 4.054097 1.765637 0.000000 10 H 4.518376 4.696231 1.766177 1.772307 0.000000 11 H 3.617391 4.275254 2.493301 3.079504 2.476481 12 H 2.412437 3.661281 2.464680 2.590504 3.091355 13 C 3.486805 2.750678 4.046348 3.234390 2.754008 14 H 4.327288 3.766904 4.068277 3.678069 2.642486 15 H 3.816857 3.075376 3.834140 2.716547 2.406630 16 H 3.757150 2.546599 5.119044 4.181772 3.827599 17 Cl 2.862987 2.914820 4.882650 4.634648 4.421639 11 12 13 14 15 11 H 0.000000 12 H 1.755449 0.000000 13 C 2.941465 3.490788 0.000000 14 H 2.755628 3.827374 1.094369 0.000000 15 H 3.455088 3.792200 1.096325 1.777076 0.000000 16 H 3.857005 4.311067 1.093486 1.774165 1.772989 17 Cl 2.689901 3.030630 2.730537 2.948375 3.727359 16 17 16 H 0.000000 17 Cl 2.860125 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8301277 1.8518021 1.7545023 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.8292357794 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.40D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000206 -0.000128 0.000691 Rot= 1.000000 -0.000118 0.000058 -0.000190 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369010558 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002071468 0.001868147 -0.002664253 2 6 -0.002866691 -0.003913069 0.003135667 3 6 0.000653510 0.005400573 0.001222553 4 6 0.000139446 -0.003406612 -0.001689936 5 1 0.000025679 0.000013156 0.000006604 6 1 0.000004294 0.000007983 -0.000003083 7 1 0.000010190 0.000000149 -0.000000833 8 1 -0.000004169 0.000001833 -0.000002089 9 1 -0.000007153 -0.000005175 -0.000003695 10 1 0.000003561 0.000004453 -0.000002040 11 1 -0.000004695 -0.000001593 0.000009342 12 1 -0.000006511 -0.000003992 -0.000013630 13 6 -0.000005777 0.000040344 0.000020817 14 1 -0.000007512 0.000003711 -0.000003525 15 1 -0.000000741 -0.000003675 -0.000002281 16 1 0.000001334 0.000002325 -0.000010957 17 17 -0.000006235 -0.000008556 0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400573 RMS 0.001356277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003340028 RMS 0.000643059 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 18 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.56D-06 DEPred=-3.43D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.2810D+00 5.8136D-02 Trust test= 1.04D+00 RLast= 1.94D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00247 0.00328 0.00439 0.01568 0.03670 Eigenvalues --- 0.04541 0.05295 0.05474 0.05539 0.05664 Eigenvalues --- 0.05701 0.05734 0.07170 0.07958 0.08335 Eigenvalues --- 0.11118 0.13912 0.14239 0.14776 0.15170 Eigenvalues --- 0.15888 0.16128 0.16266 0.16364 0.16708 Eigenvalues --- 0.17789 0.18365 0.19615 0.24785 0.26767 Eigenvalues --- 0.30606 0.31224 0.31899 0.33610 0.33954 Eigenvalues --- 0.34131 0.34218 0.34311 0.34498 0.34525 Eigenvalues --- 0.34659 0.34727 0.34867 0.350221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17406957D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01884 -0.01884 Iteration 1 RMS(Cart)= 0.00033496 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90345 -0.00003 0.00001 -0.00013 -0.00012 2.90333 R2 2.07012 0.00001 -0.00000 0.00002 0.00002 2.07013 R3 2.07280 -0.00000 -0.00001 -0.00000 -0.00001 2.07279 R4 2.06785 -0.00001 -0.00000 -0.00001 -0.00002 2.06783 R5 2.91898 0.00003 0.00002 0.00009 0.00011 2.91909 R6 2.06980 0.00001 0.00000 0.00003 0.00003 2.06982 R7 2.07099 0.00000 0.00000 0.00001 0.00001 2.07100 R8 2.88954 -0.00001 -0.00000 -0.00010 -0.00010 2.88944 R9 2.88505 -0.00004 0.00001 -0.00015 -0.00014 2.88491 R10 3.54505 -0.00000 -0.00001 0.00005 0.00003 3.54509 R11 2.07550 -0.00001 0.00000 -0.00002 -0.00001 2.07548 R12 2.06595 0.00001 -0.00000 0.00003 0.00003 2.06597 R13 2.06715 0.00001 -0.00000 0.00002 0.00002 2.06717 R14 2.06806 0.00000 -0.00000 0.00001 0.00000 2.06806 R15 2.07175 0.00000 -0.00000 0.00002 0.00002 2.07177 R16 2.06639 -0.00001 0.00000 -0.00001 -0.00001 2.06638 A1 1.91453 -0.00001 -0.00002 -0.00008 -0.00010 1.91443 A2 1.96197 0.00002 -0.00001 0.00009 0.00009 1.96206 A3 1.95008 -0.00000 0.00002 -0.00002 0.00001 1.95009 A4 1.87259 -0.00000 -0.00000 0.00000 -0.00000 1.87259 A5 1.87668 0.00000 0.00000 0.00000 0.00001 1.87669 A6 1.88440 -0.00000 0.00000 -0.00000 -0.00000 1.88440 A7 2.00255 0.00008 0.00003 0.00024 0.00027 2.00281 A8 1.88526 0.00136 0.00004 -0.00003 0.00001 1.88527 A9 1.92714 -0.00140 -0.00006 -0.00011 -0.00017 1.92698 A10 1.88992 -0.00006 0.00002 -0.00017 -0.00015 1.88977 A11 1.89490 0.00005 -0.00002 0.00005 0.00003 1.89494 A12 1.85837 -0.00000 -0.00002 0.00001 -0.00001 1.85836 A13 1.95526 0.00047 0.00002 0.00012 0.00014 1.95540 A14 1.99000 0.00007 -0.00001 -0.00010 -0.00011 1.98989 A15 1.84908 0.00003 0.00002 -0.00007 -0.00005 1.84903 A16 1.96246 -0.00145 -0.00004 0.00014 0.00010 1.96257 A17 1.83842 0.00113 0.00002 -0.00002 -0.00001 1.83842 A18 1.85494 -0.00007 0.00000 -0.00009 -0.00009 1.85485 A19 1.91301 0.00004 0.00000 0.00022 0.00022 1.91323 A20 1.93585 0.00000 -0.00000 0.00001 0.00001 1.93586 A21 1.94148 0.00000 0.00001 -0.00004 -0.00003 1.94145 A22 1.89018 -0.00001 -0.00001 -0.00004 -0.00004 1.89013 A23 1.88642 -0.00002 -0.00000 -0.00012 -0.00012 1.88630 A24 1.89549 -0.00001 0.00000 -0.00004 -0.00004 1.89545 A25 1.94346 -0.00001 0.00000 -0.00004 -0.00003 1.94343 A26 1.91877 0.00000 0.00000 -0.00001 -0.00001 1.91876 A27 1.92930 -0.00000 0.00001 0.00004 0.00005 1.92934 A28 1.89238 0.00000 -0.00000 -0.00002 -0.00003 1.89235 A29 1.89143 0.00001 -0.00001 0.00008 0.00007 1.89150 A30 1.88712 -0.00000 -0.00000 -0.00004 -0.00005 1.88708 D1 -3.07088 0.00065 0.00002 -0.00045 -0.00043 -3.07131 D2 1.10272 -0.00032 -0.00006 -0.00036 -0.00042 1.10230 D3 -0.92292 -0.00034 -0.00003 -0.00029 -0.00032 -0.92324 D4 -0.98900 0.00065 -0.00000 -0.00044 -0.00044 -0.98944 D5 -3.09859 -0.00032 -0.00008 -0.00035 -0.00043 -3.09902 D6 1.15896 -0.00034 -0.00005 -0.00028 -0.00033 1.15863 D7 1.13288 0.00065 0.00002 -0.00039 -0.00037 1.13250 D8 -0.97671 -0.00032 -0.00006 -0.00030 -0.00036 -0.97708 D9 -3.00235 -0.00033 -0.00004 -0.00023 -0.00026 -3.00261 D10 1.48353 -0.00334 0.00000 0.00000 -0.00000 1.48353 D11 -0.77027 -0.00179 0.00005 -0.00022 -0.00017 -0.77044 D12 -2.80392 -0.00176 0.00004 -0.00001 0.00003 -2.80388 D13 -2.69263 -0.00158 0.00009 -0.00002 0.00007 -2.69256 D14 1.33676 -0.00003 0.00014 -0.00023 -0.00010 1.33667 D15 -0.69689 0.00000 0.00013 -0.00002 0.00011 -0.69678 D16 -0.68164 -0.00160 0.00007 -0.00007 0.00000 -0.68163 D17 -2.93543 -0.00004 0.00012 -0.00029 -0.00017 -2.93560 D18 1.31411 -0.00001 0.00011 -0.00007 0.00004 1.31414 D19 -1.09770 0.00055 0.00006 -0.00038 -0.00032 -1.09802 D20 0.98859 0.00056 0.00005 -0.00028 -0.00022 0.98836 D21 3.10033 0.00055 0.00006 -0.00034 -0.00029 3.10004 D22 1.17041 -0.00021 0.00002 -0.00029 -0.00026 1.17015 D23 -3.02649 -0.00020 0.00002 -0.00019 -0.00017 -3.02666 D24 -0.91474 -0.00021 0.00002 -0.00025 -0.00023 -0.91498 D25 -3.09998 -0.00035 0.00002 -0.00034 -0.00032 -3.10030 D26 -1.01370 -0.00035 0.00001 -0.00024 -0.00023 -1.01392 D27 1.09805 -0.00035 0.00002 -0.00031 -0.00029 1.09776 D28 -0.90934 -0.00021 -0.00005 -0.00016 -0.00021 -0.90955 D29 1.18829 -0.00021 -0.00005 -0.00023 -0.00027 1.18802 D30 -3.01282 -0.00021 -0.00005 -0.00026 -0.00031 -3.01313 D31 3.12369 0.00039 -0.00003 -0.00038 -0.00040 3.12329 D32 -1.06187 0.00038 -0.00002 -0.00044 -0.00046 -1.06233 D33 1.02021 0.00038 -0.00002 -0.00048 -0.00050 1.01971 D34 1.12091 -0.00018 -0.00003 -0.00037 -0.00039 1.12051 D35 -3.06465 -0.00018 -0.00003 -0.00043 -0.00045 -3.06510 D36 -0.98257 -0.00018 -0.00003 -0.00047 -0.00049 -0.98307 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-4.550078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5447 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5291 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5267 -DE/DX = 0.0 ! ! R10 R(3,17) 1.876 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0963 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6942 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.4125 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7313 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2916 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5259 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.968 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7374 -DE/DX = 0.0001 ! ! A8 A(1,2,11) 108.0174 -DE/DX = 0.0014 ! ! A9 A(1,2,12) 110.4172 -DE/DX = -0.0014 ! ! A10 A(3,2,11) 108.2842 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 108.5699 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.4768 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.0281 -DE/DX = 0.0005 ! ! A14 A(2,3,13) 114.0187 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 105.9446 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.4408 -DE/DX = -0.0014 ! ! A17 A(4,3,17) 105.3338 -DE/DX = 0.0011 ! ! A18 A(13,3,17) 106.2802 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.6073 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9158 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2387 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2992 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0839 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6038 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.3521 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9372 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.5407 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4253 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.3709 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1243 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.9484 -DE/DX = 0.0007 ! ! D2 D(8,1,2,11) 63.181 -DE/DX = -0.0003 ! ! D3 D(8,1,2,12) -52.8795 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -56.6655 -DE/DX = 0.0007 ! ! D5 D(9,1,2,11) -177.5361 -DE/DX = -0.0003 ! ! D6 D(9,1,2,12) 66.4034 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 64.9091 -DE/DX = 0.0007 ! ! D8 D(10,1,2,11) -55.9615 -DE/DX = -0.0003 ! ! D9 D(10,1,2,12) -172.022 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 84.9998 -DE/DX = -0.0033 ! ! D11 D(1,2,3,13) -44.133 -DE/DX = -0.0018 ! ! D12 D(1,2,3,17) -160.6525 -DE/DX = -0.0018 ! ! D13 D(11,2,3,4) -154.2763 -DE/DX = -0.0016 ! ! D14 D(11,2,3,13) 76.5908 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -39.9287 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -39.0549 -DE/DX = -0.0016 ! ! D17 D(12,2,3,13) -168.1877 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 75.2928 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.8936 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) 56.6418 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) 177.6358 -DE/DX = 0.0006 ! ! D22 D(13,3,4,5) 67.0597 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -173.405 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -52.411 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -177.6158 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -58.0805 -DE/DX = -0.0003 ! ! D27 D(17,3,4,7) 62.9136 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -52.1011 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 68.0843 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -172.6217 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 178.9742 -DE/DX = 0.0004 ! ! D32 D(4,3,13,15) -60.8404 -DE/DX = 0.0004 ! ! D33 D(4,3,13,16) 58.4536 -DE/DX = 0.0004 ! ! D34 D(17,3,13,14) 64.2233 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -175.5913 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -56.2974 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01181227 RMS(Int)= 0.00789462 Iteration 2 RMS(Cart)= 0.00008230 RMS(Int)= 0.00789444 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00789444 Iteration 1 RMS(Cart)= 0.00792780 RMS(Int)= 0.00529871 Iteration 2 RMS(Cart)= 0.00532257 RMS(Int)= 0.00585396 Iteration 3 RMS(Cart)= 0.00357400 RMS(Int)= 0.00673621 Iteration 4 RMS(Cart)= 0.00240016 RMS(Int)= 0.00748123 Iteration 5 RMS(Cart)= 0.00161200 RMS(Int)= 0.00803090 Iteration 6 RMS(Cart)= 0.00108273 RMS(Int)= 0.00841781 Iteration 7 RMS(Cart)= 0.00072726 RMS(Int)= 0.00868457 Iteration 8 RMS(Cart)= 0.00048852 RMS(Int)= 0.00886657 Iteration 9 RMS(Cart)= 0.00032815 RMS(Int)= 0.00899000 Iteration 10 RMS(Cart)= 0.00022043 RMS(Int)= 0.00907343 Iteration 11 RMS(Cart)= 0.00014808 RMS(Int)= 0.00912970 Iteration 12 RMS(Cart)= 0.00009947 RMS(Int)= 0.00916760 Iteration 13 RMS(Cart)= 0.00006682 RMS(Int)= 0.00919310 Iteration 14 RMS(Cart)= 0.00004489 RMS(Int)= 0.00921025 Iteration 15 RMS(Cart)= 0.00003015 RMS(Int)= 0.00922178 Iteration 16 RMS(Cart)= 0.00002026 RMS(Int)= 0.00922953 Iteration 17 RMS(Cart)= 0.00001361 RMS(Int)= 0.00923474 Iteration 18 RMS(Cart)= 0.00000914 RMS(Int)= 0.00923824 Iteration 19 RMS(Cart)= 0.00000614 RMS(Int)= 0.00924059 Iteration 20 RMS(Cart)= 0.00000412 RMS(Int)= 0.00924217 Iteration 21 RMS(Cart)= 0.00000277 RMS(Int)= 0.00924323 Iteration 22 RMS(Cart)= 0.00000186 RMS(Int)= 0.00924394 Iteration 23 RMS(Cart)= 0.00000125 RMS(Int)= 0.00924442 Iteration 24 RMS(Cart)= 0.00000084 RMS(Int)= 0.00924474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284266 -0.665340 0.388138 2 6 0 0.158556 0.416647 1.385131 3 6 0 1.442558 0.079835 2.175125 4 6 0 2.691561 0.572919 1.443686 5 1 0 2.790670 0.044690 0.485817 6 1 0 2.626523 1.644988 1.239341 7 1 0 3.595062 0.383791 2.030656 8 1 0 -1.166206 -0.320799 -0.162789 9 1 0 0.492503 -0.895990 -0.351286 10 1 0 -0.555298 -1.596691 0.894777 11 1 0 -0.665945 0.524717 2.098030 12 1 0 0.289779 1.395408 0.909855 13 6 0 1.513649 -1.369460 2.649615 14 1 0 0.606252 -1.656845 3.189730 15 1 0 1.631655 -2.039023 1.789549 16 1 0 2.370419 -1.514301 3.313473 17 17 0 1.387676 1.141111 3.721082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536484 0.000000 3 C 2.594326 1.544731 0.000000 4 C 3.391609 2.538496 1.529098 0.000000 5 H 3.157359 2.806269 2.161574 1.098345 0.000000 6 H 3.812461 2.760605 2.174206 1.093307 1.776428 7 H 4.341396 3.496763 2.178654 1.093900 1.774418 8 H 1.095467 2.166767 3.525904 4.273389 4.026306 9 H 1.096958 2.202199 2.870120 3.196165 2.620533 10 H 1.094329 2.191704 2.905419 3.943425 3.749252 11 H 2.117934 1.095311 2.156305 3.421013 3.844196 12 H 2.201908 1.095938 2.158828 2.594228 2.873796 13 C 2.973644 2.573980 1.526646 2.571881 2.883162 14 H 3.102421 2.785027 2.178276 3.516963 3.870148 15 H 2.742573 2.892039 2.161940 2.839940 2.717516 16 H 4.040504 3.512748 2.167494 2.820589 3.256179 17 Cl 4.143328 2.737197 1.875980 2.685049 3.692894 6 7 8 9 10 6 H 0.000000 7 H 1.776194 0.000000 8 H 4.496119 5.289359 0.000000 9 H 3.679770 4.115501 1.765699 0.000000 10 H 4.555348 4.736878 1.766226 1.772440 0.000000 11 H 3.582276 4.263869 2.465048 3.059339 2.441399 12 H 2.373020 3.633794 2.493155 2.623371 3.109186 13 C 3.509168 2.790927 4.023796 3.205046 2.722432 14 H 4.334468 3.800083 4.020698 3.623621 2.572863 15 H 3.855442 3.127799 3.819940 2.680926 2.403963 16 H 3.787971 2.597715 5.100643 4.164053 3.796933 17 Cl 2.819162 2.881601 4.872776 4.640613 4.388474 11 12 13 14 15 11 H 0.000000 12 H 1.755925 0.000000 13 C 2.939861 3.488426 0.000000 14 H 2.751273 3.822856 1.094388 0.000000 15 H 3.456427 3.790752 1.096337 1.777082 0.000000 16 H 3.854141 4.309622 1.093499 1.774237 1.772978 17 Cl 2.689163 3.028703 2.732558 2.953221 3.728752 16 17 16 H 0.000000 17 Cl 2.860618 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8299908 1.8484595 1.7670250 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0474080135 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.35D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001503 -0.002220 -0.005920 Rot= 0.999999 -0.000626 -0.001081 0.000235 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367553438 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004130707 0.003540178 -0.006103538 2 6 -0.006649672 -0.006847950 0.007042169 3 6 -0.001229613 0.010484911 0.001915768 4 6 0.001842829 -0.008350193 -0.003017691 5 1 0.000328809 -0.000078483 -0.000461296 6 1 -0.000443924 -0.000511069 0.000320434 7 1 0.000195257 -0.000036874 -0.000148424 8 1 0.000003572 0.000004051 -0.000075217 9 1 -0.000134132 -0.000424185 -0.000407342 10 1 0.000162093 0.000578449 0.000253474 11 1 0.000938703 0.002154552 0.001458024 12 1 -0.000824073 -0.001617005 -0.002149983 13 6 0.003096599 0.000878309 -0.001243558 14 1 0.000080787 0.000525118 -0.000148828 15 1 0.000061134 -0.000071038 0.000026699 16 1 0.000069598 -0.000084765 0.000000668 17 17 -0.001628676 -0.000144006 0.002738639 ------------------------------------------------------------------- Cartesian Forces: Max 0.010484911 RMS 0.002952609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007644992 RMS 0.001751688 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 19 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00247 0.00328 0.00439 0.01571 0.03600 Eigenvalues --- 0.04584 0.05296 0.05475 0.05538 0.05665 Eigenvalues --- 0.05702 0.05733 0.07268 0.07957 0.08284 Eigenvalues --- 0.11138 0.13903 0.14230 0.14749 0.15170 Eigenvalues --- 0.15881 0.16118 0.16256 0.16364 0.16707 Eigenvalues --- 0.17783 0.18355 0.19678 0.24764 0.26735 Eigenvalues --- 0.30598 0.31220 0.31909 0.33609 0.33954 Eigenvalues --- 0.34130 0.34219 0.34311 0.34499 0.34521 Eigenvalues --- 0.34660 0.34727 0.34865 0.350231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.41461400D-04 EMin= 2.47275100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02715733 RMS(Int)= 0.00042328 Iteration 2 RMS(Cart)= 0.00045231 RMS(Int)= 0.00009804 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009804 Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000467 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000518 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000556 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90353 0.00030 0.00000 -0.00081 -0.00081 2.90273 R2 2.07013 0.00004 0.00000 0.00017 0.00017 2.07030 R3 2.07295 0.00027 0.00000 0.00023 0.00023 2.07318 R4 2.06798 -0.00042 0.00000 -0.00065 -0.00065 2.06733 R5 2.91912 0.00139 0.00000 0.00480 0.00480 2.92392 R6 2.06984 0.00046 0.00000 -0.00042 -0.00042 2.06942 R7 2.07102 -0.00061 0.00000 -0.00016 -0.00016 2.07086 R8 2.88958 0.00026 0.00000 -0.00062 -0.00062 2.88896 R9 2.88494 -0.00145 0.00000 -0.00195 -0.00195 2.88299 R10 3.54509 0.00222 0.00000 0.00465 0.00465 3.54974 R11 2.07557 0.00047 0.00000 0.00054 0.00054 2.07611 R12 2.06605 -0.00054 0.00000 -0.00020 -0.00020 2.06585 R13 2.06717 0.00009 0.00000 0.00012 0.00012 2.06729 R14 2.06809 -0.00028 0.00000 -0.00018 -0.00018 2.06791 R15 2.07178 0.00003 0.00000 0.00014 0.00014 2.07192 R16 2.06641 0.00007 0.00000 -0.00010 -0.00010 2.06631 A1 1.91440 0.00003 0.00000 -0.00120 -0.00120 1.91320 A2 1.96208 0.00095 0.00000 0.00125 0.00125 1.96333 A3 1.95012 -0.00090 0.00000 -0.00071 -0.00071 1.94940 A4 1.87258 -0.00033 0.00000 -0.00004 -0.00004 1.87254 A5 1.87666 0.00026 0.00000 0.00076 0.00076 1.87742 A6 1.88441 -0.00001 0.00000 -0.00003 -0.00003 1.88438 A7 2.00189 0.00090 0.00000 0.00529 0.00509 2.00698 A8 1.84925 0.00397 0.00000 0.02941 0.02941 1.87866 A9 1.96277 -0.00461 0.00000 -0.03399 -0.03387 1.92890 A10 1.89057 -0.00161 0.00000 -0.00210 -0.00241 1.88816 A11 1.89335 0.00147 0.00000 0.00417 0.00400 1.89735 A12 1.85905 -0.00009 0.00000 -0.00176 -0.00149 1.85756 A13 1.94337 0.00240 0.00000 0.01012 0.00991 1.95328 A14 1.98739 0.00254 0.00000 0.00641 0.00636 1.99375 A15 1.84812 -0.00136 0.00000 0.00306 0.00285 1.85096 A16 2.00068 -0.00684 0.00000 -0.03495 -0.03485 1.96583 A17 1.80870 0.00413 0.00000 0.02465 0.02448 1.83318 A18 1.85698 -0.00044 0.00000 -0.00503 -0.00482 1.85215 A19 1.91324 0.00056 0.00000 0.00005 0.00005 1.91329 A20 1.93587 -0.00091 0.00000 -0.00045 -0.00045 1.93542 A21 1.94145 0.00036 0.00000 0.00113 0.00113 1.94258 A22 1.89015 0.00011 0.00000 -0.00076 -0.00076 1.88939 A23 1.88628 -0.00033 0.00000 -0.00049 -0.00049 1.88579 A24 1.89543 0.00022 0.00000 0.00048 0.00048 1.89591 A25 1.94344 -0.00074 0.00000 0.00072 0.00072 1.94415 A26 1.91875 0.00022 0.00000 -0.00001 -0.00001 1.91874 A27 1.92935 0.00019 0.00000 -0.00094 -0.00094 1.92841 A28 1.89235 0.00024 0.00000 -0.00011 -0.00011 1.89224 A29 1.89150 0.00022 0.00000 0.00006 0.00006 1.89156 A30 1.88708 -0.00012 0.00000 0.00029 0.00029 1.88736 D1 -3.08847 0.00068 0.00000 0.01111 0.01113 -3.07734 D2 1.11027 -0.00058 0.00000 -0.00966 -0.00982 1.10044 D3 -0.91401 -0.00046 0.00000 -0.00752 -0.00738 -0.92139 D4 -1.00663 0.00088 0.00000 0.01105 0.01108 -0.99555 D5 -3.09108 -0.00037 0.00000 -0.00971 -0.00988 -3.10096 D6 1.16783 -0.00025 0.00000 -0.00757 -0.00743 1.16039 D7 1.11537 0.00090 0.00000 0.01139 0.01142 1.12679 D8 -0.96907 -0.00036 0.00000 -0.00937 -0.00954 -0.97861 D9 -2.99335 -0.00023 0.00000 -0.00723 -0.00709 -3.00044 D10 1.57079 -0.00764 0.00000 0.00000 0.00000 1.57079 D11 -0.72382 -0.00246 0.00000 0.03446 0.03454 -0.68928 D12 -2.75793 -0.00243 0.00000 0.03519 0.03516 -2.72277 D13 -2.65117 -0.00320 0.00000 0.03899 0.03896 -2.61221 D14 1.33741 0.00199 0.00000 0.07345 0.07350 1.41090 D15 -0.69670 0.00202 0.00000 0.07418 0.07411 -0.62259 D16 -0.63984 -0.00338 0.00000 0.03800 0.03802 -0.60182 D17 -2.93446 0.00180 0.00000 0.07246 0.07256 -2.86190 D18 1.31462 0.00184 0.00000 0.07319 0.07318 1.38780 D19 -1.11221 0.00078 0.00000 0.01730 0.01737 -1.09485 D20 0.97421 0.00070 0.00000 0.01611 0.01617 0.99038 D21 3.08586 0.00060 0.00000 0.01718 0.01724 3.10310 D22 1.17558 0.00041 0.00000 0.00400 0.00411 1.17970 D23 -3.02118 0.00033 0.00000 0.00280 0.00292 -3.01826 D24 -0.90953 0.00023 0.00000 0.00387 0.00399 -0.90554 D25 -3.09151 -0.00088 0.00000 -0.00372 -0.00390 -3.09541 D26 -1.00509 -0.00096 0.00000 -0.00491 -0.00509 -1.01019 D27 1.10656 -0.00105 0.00000 -0.00384 -0.00403 1.10253 D28 -0.90385 -0.00005 0.00000 -0.01326 -0.01318 -0.91703 D29 1.19371 -0.00008 0.00000 -0.01293 -0.01286 1.18086 D30 -3.00744 0.00003 0.00000 -0.01317 -0.01310 -3.02054 D31 3.11303 0.00056 0.00000 -0.00070 -0.00068 3.11235 D32 -1.07259 0.00053 0.00000 -0.00037 -0.00035 -1.07294 D33 1.00944 0.00064 0.00000 -0.00061 -0.00059 1.00885 D34 1.12509 -0.00061 0.00000 -0.00922 -0.00932 1.11576 D35 -3.06053 -0.00064 0.00000 -0.00890 -0.00899 -3.06953 D36 -0.97850 -0.00052 0.00000 -0.00914 -0.00923 -0.98774 Item Value Threshold Converged? Maximum Force 0.003489 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.098928 0.001800 NO RMS Displacement 0.027160 0.001200 NO Predicted change in Energy=-4.862312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298325 -0.669183 0.395396 2 6 0 0.149763 0.419876 1.381621 3 6 0 1.433548 0.090608 2.180075 4 6 0 2.693284 0.567217 1.456856 5 1 0 2.790144 0.039720 0.498030 6 1 0 2.643859 1.640270 1.253882 7 1 0 3.591441 0.364329 2.047542 8 1 0 -1.171588 -0.319903 -0.166442 9 1 0 0.480609 -0.919829 -0.335371 10 1 0 -0.584860 -1.589759 0.912345 11 1 0 -0.665735 0.577067 2.095398 12 1 0 0.294307 1.373397 0.861234 13 6 0 1.532257 -1.362004 2.635793 14 1 0 0.632870 -1.672790 3.176156 15 1 0 1.658581 -2.018639 1.766890 16 1 0 2.394532 -1.498864 3.294103 17 17 0 1.350461 1.124143 3.746421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536058 0.000000 3 C 2.600336 1.547272 0.000000 4 C 3.406628 2.548896 1.528770 0.000000 5 H 3.170445 2.810136 2.161532 1.098628 0.000000 6 H 3.837580 2.779603 2.173509 1.093199 1.776084 7 H 4.350633 3.505949 2.179218 1.093964 1.774383 8 H 1.095558 2.165581 3.530070 4.284778 4.033135 9 H 1.097079 2.202800 2.873420 3.212369 2.636142 10 H 1.093983 2.190554 2.916290 3.961726 3.770612 11 H 2.139658 1.095090 2.156572 3.419187 3.844922 12 H 2.177235 1.095855 2.163968 2.599958 2.853036 13 C 2.974964 2.580569 1.525615 2.541608 2.849060 14 H 3.099512 2.798750 2.177805 3.495559 3.841729 15 H 2.744359 2.893324 2.161084 2.802389 2.669697 16 H 4.042567 3.518258 2.165865 2.780903 3.215863 17 Cl 4.142932 2.744075 1.878441 2.712093 3.714931 6 7 8 9 10 6 H 0.000000 7 H 1.776466 0.000000 8 H 4.518544 5.296824 0.000000 9 H 3.709377 4.123664 1.765843 0.000000 10 H 4.579778 4.748539 1.766512 1.772237 0.000000 11 H 3.576585 4.262756 2.485229 3.076270 2.470080 12 H 2.397037 3.646454 2.464190 2.593348 3.091253 13 C 3.486974 2.750728 4.031039 3.182656 2.739404 14 H 4.326151 3.765205 4.032286 3.594573 2.571887 15 H 3.823815 3.081112 3.825354 2.648491 2.438691 16 H 3.752177 2.541259 5.107106 4.143846 3.815470 17 Cl 2.855174 2.912988 4.874064 4.647095 4.375240 11 12 13 14 15 11 H 0.000000 12 H 1.754703 0.000000 13 C 2.980468 3.487692 0.000000 14 H 2.813587 3.840930 1.094293 0.000000 15 H 3.499722 3.766612 1.096413 1.776999 0.000000 16 H 3.887367 4.310415 1.093445 1.774152 1.773180 17 Cl 2.662746 3.082514 2.729005 2.943293 3.727004 16 17 16 H 0.000000 17 Cl 2.859168 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8032790 1.8552034 1.7542957 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6963737919 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.31D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.003100 0.007357 0.003680 Rot= 0.999988 -0.003304 0.001978 -0.002938 Ang= -0.56 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.368042325 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002640462 0.001900165 -0.003431582 2 6 -0.003667651 -0.004137697 0.004184149 3 6 0.000354643 0.006670501 0.001489777 4 6 0.000538915 -0.003999873 -0.002194412 5 1 -0.000134831 -0.000048445 -0.000012633 6 1 -0.000016304 -0.000043381 0.000022354 7 1 -0.000022294 0.000033375 0.000018693 8 1 0.000026708 -0.000058699 0.000010753 9 1 -0.000013694 0.000003397 0.000005754 10 1 -0.000022010 -0.000085775 0.000005674 11 1 0.000023795 0.000174866 -0.000092388 12 1 0.000104037 -0.000052020 -0.000017119 13 6 0.000162097 -0.000303892 -0.000090498 14 1 0.000063379 -0.000006182 0.000005285 15 1 -0.000012583 -0.000005337 0.000018015 16 1 -0.000013835 -0.000010935 0.000029581 17 17 -0.000010835 -0.000030069 0.000048597 ------------------------------------------------------------------- Cartesian Forces: Max 0.006670501 RMS 0.001648591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004074951 RMS 0.000788364 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 19 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.89D-04 DEPred=-4.86D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.2810D+00 5.4957D-01 Trust test= 1.01D+00 RLast= 1.83D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00328 0.00439 0.01516 0.03653 Eigenvalues --- 0.04544 0.05291 0.05469 0.05538 0.05670 Eigenvalues --- 0.05703 0.05734 0.07234 0.07974 0.08348 Eigenvalues --- 0.11256 0.13884 0.14205 0.14797 0.15153 Eigenvalues --- 0.15885 0.16132 0.16266 0.16415 0.16698 Eigenvalues --- 0.17791 0.18279 0.19618 0.24794 0.26980 Eigenvalues --- 0.30587 0.31273 0.31903 0.33609 0.33951 Eigenvalues --- 0.34130 0.34219 0.34311 0.34502 0.34523 Eigenvalues --- 0.34670 0.34727 0.34869 0.350361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.88656325D-06 EMin= 2.46971104D-03 Quartic linear search produced a step of 0.04558. Iteration 1 RMS(Cart)= 0.00260218 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90273 0.00017 -0.00004 0.00054 0.00050 2.90323 R2 2.07030 -0.00004 0.00001 -0.00013 -0.00012 2.07019 R3 2.07318 -0.00001 0.00001 -0.00007 -0.00006 2.07312 R4 2.06733 0.00008 -0.00003 0.00027 0.00024 2.06757 R5 2.92392 -0.00007 0.00022 -0.00043 -0.00021 2.92371 R6 2.06942 -0.00005 -0.00002 -0.00028 -0.00030 2.06912 R7 2.07086 -0.00002 -0.00001 0.00011 0.00010 2.07097 R8 2.88896 0.00006 -0.00003 0.00058 0.00055 2.88951 R9 2.88299 0.00031 -0.00009 0.00157 0.00148 2.88447 R10 3.54974 0.00002 0.00021 -0.00144 -0.00123 3.54851 R11 2.07611 0.00002 0.00002 -0.00004 -0.00002 2.07609 R12 2.06585 -0.00005 -0.00001 -0.00010 -0.00011 2.06573 R13 2.06729 -0.00001 0.00001 -0.00003 -0.00002 2.06727 R14 2.06791 -0.00005 -0.00001 -0.00010 -0.00011 2.06781 R15 2.07192 -0.00001 0.00001 -0.00013 -0.00013 2.07179 R16 2.06631 0.00001 -0.00000 0.00000 -0.00000 2.06631 A1 1.91320 0.00005 -0.00005 0.00056 0.00050 1.91370 A2 1.96333 -0.00002 0.00006 -0.00055 -0.00049 1.96284 A3 1.94940 0.00004 -0.00003 0.00069 0.00065 1.95006 A4 1.87254 -0.00002 -0.00000 -0.00013 -0.00014 1.87240 A5 1.87742 -0.00004 0.00003 -0.00036 -0.00033 1.87709 A6 1.88438 -0.00002 -0.00000 -0.00024 -0.00024 1.88415 A7 2.00698 -0.00027 0.00023 -0.00113 -0.00091 2.00607 A8 1.87866 0.00175 0.00134 0.00074 0.00208 1.88074 A9 1.92890 -0.00152 -0.00154 0.00013 -0.00141 1.92749 A10 1.88816 0.00011 -0.00011 0.00232 0.00219 1.89035 A11 1.89735 0.00008 0.00018 -0.00162 -0.00145 1.89590 A12 1.85756 -0.00009 -0.00007 -0.00029 -0.00034 1.85721 A13 1.95328 0.00048 0.00045 -0.00136 -0.00091 1.95237 A14 1.99375 0.00026 0.00029 0.00032 0.00060 1.99435 A15 1.85096 0.00004 0.00013 0.00116 0.00128 1.85224 A16 1.96583 -0.00190 -0.00159 -0.00081 -0.00240 1.96343 A17 1.83318 0.00144 0.00112 0.00051 0.00161 1.83480 A18 1.85215 -0.00009 -0.00022 0.00049 0.00028 1.85244 A19 1.91329 -0.00019 0.00000 -0.00132 -0.00132 1.91197 A20 1.93542 -0.00001 -0.00002 0.00017 0.00015 1.93556 A21 1.94258 0.00003 0.00005 0.00029 0.00034 1.94291 A22 1.88939 0.00007 -0.00003 0.00018 0.00015 1.88954 A23 1.88579 0.00010 -0.00002 0.00079 0.00077 1.88655 A24 1.89591 0.00000 0.00002 -0.00008 -0.00005 1.89585 A25 1.94415 0.00003 0.00003 0.00025 0.00028 1.94443 A26 1.91874 0.00002 -0.00000 0.00019 0.00019 1.91892 A27 1.92841 0.00001 -0.00004 -0.00024 -0.00028 1.92813 A28 1.89224 -0.00002 -0.00000 -0.00004 -0.00004 1.89220 A29 1.89156 -0.00004 0.00000 -0.00037 -0.00037 1.89119 A30 1.88736 -0.00000 0.00001 0.00021 0.00022 1.88758 D1 -3.07734 0.00086 0.00051 -0.00007 0.00044 -3.07691 D2 1.10044 -0.00039 -0.00045 -0.00285 -0.00330 1.09714 D3 -0.92139 -0.00047 -0.00034 -0.00299 -0.00332 -0.92471 D4 -0.99555 0.00086 0.00051 -0.00022 0.00029 -0.99527 D5 -3.10096 -0.00039 -0.00045 -0.00299 -0.00345 -3.10440 D6 1.16039 -0.00047 -0.00034 -0.00314 -0.00347 1.15693 D7 1.12679 0.00085 0.00052 -0.00042 0.00010 1.12690 D8 -0.97861 -0.00040 -0.00043 -0.00319 -0.00363 -0.98224 D9 -3.00044 -0.00048 -0.00032 -0.00334 -0.00365 -3.00410 D10 1.57079 -0.00407 0.00000 0.00000 0.00000 1.57079 D11 -0.68928 -0.00205 0.00157 0.00211 0.00369 -0.68559 D12 -2.72277 -0.00211 0.00160 0.00059 0.00219 -2.72058 D13 -2.61221 -0.00192 0.00178 0.00191 0.00368 -2.60853 D14 1.41090 0.00010 0.00335 0.00402 0.00737 1.41827 D15 -0.62259 0.00004 0.00338 0.00249 0.00587 -0.61672 D16 -0.60182 -0.00193 0.00173 0.00194 0.00367 -0.59815 D17 -2.86190 0.00009 0.00331 0.00405 0.00736 -2.85453 D18 1.38780 0.00004 0.00334 0.00253 0.00586 1.39366 D19 -1.09485 0.00068 0.00079 0.00209 0.00289 -1.09196 D20 0.99038 0.00065 0.00074 0.00158 0.00232 0.99270 D21 3.10310 0.00066 0.00079 0.00179 0.00258 3.10568 D22 1.17970 -0.00021 0.00019 0.00061 0.00081 1.18050 D23 -3.01826 -0.00024 0.00013 0.00010 0.00024 -3.01803 D24 -0.90554 -0.00023 0.00018 0.00031 0.00050 -0.90504 D25 -3.09541 -0.00041 -0.00018 0.00109 0.00091 -3.09451 D26 -1.01019 -0.00045 -0.00023 0.00058 0.00034 -1.00985 D27 1.10253 -0.00043 -0.00018 0.00079 0.00060 1.10313 D28 -0.91703 -0.00034 -0.00060 -0.00207 -0.00267 -0.91970 D29 1.18086 -0.00033 -0.00059 -0.00183 -0.00241 1.17845 D30 -3.02054 -0.00032 -0.00060 -0.00160 -0.00220 -3.02274 D31 3.11235 0.00050 -0.00003 0.00032 0.00029 3.11265 D32 -1.07294 0.00051 -0.00002 0.00056 0.00055 -1.07239 D33 1.00885 0.00052 -0.00003 0.00079 0.00076 1.00961 D34 1.11576 -0.00020 -0.00042 -0.00016 -0.00059 1.11518 D35 -3.06953 -0.00019 -0.00041 0.00008 -0.00033 -3.06986 D36 -0.98774 -0.00018 -0.00042 0.00030 -0.00012 -0.98786 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.012275 0.001800 NO RMS Displacement 0.002603 0.001200 NO Predicted change in Energy=-3.296202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297963 -0.669689 0.396680 2 6 0 0.149230 0.421012 1.381912 3 6 0 1.432209 0.091696 2.181422 4 6 0 2.692162 0.567352 1.457335 5 1 0 2.785909 0.040268 0.497981 6 1 0 2.644128 1.640581 1.255287 7 1 0 3.590804 0.362664 2.046636 8 1 0 -1.170353 -0.321556 -0.167103 9 1 0 0.482106 -0.921259 -0.332508 10 1 0 -0.585309 -1.589875 0.914140 11 1 0 -0.667130 0.583563 2.093256 12 1 0 0.297598 1.372213 0.858255 13 6 0 1.532943 -1.362306 2.634878 14 1 0 0.634711 -1.675097 3.175889 15 1 0 1.659046 -2.017503 1.764940 16 1 0 2.395983 -1.499016 3.292216 17 17 0 1.349073 1.122606 3.748715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536323 0.000000 3 C 2.599712 1.547159 0.000000 4 C 3.405305 2.548256 1.529062 0.000000 5 H 3.166161 2.806845 2.160815 1.098620 0.000000 6 H 3.838027 2.779910 2.173826 1.093139 1.776124 7 H 4.348634 3.505667 2.179707 1.093952 1.774860 8 H 1.095496 2.166137 3.529826 4.283453 4.028059 9 H 1.097047 2.202665 2.872040 3.209960 2.630923 10 H 1.094109 2.191351 2.916172 3.961124 3.767714 11 H 2.141330 1.094932 2.157993 3.418991 3.842337 12 H 2.176490 1.095908 2.162831 2.596273 2.845271 13 C 2.973460 2.581629 1.526398 2.540467 2.846659 14 H 3.099150 2.801378 2.178652 3.495012 3.839444 15 H 2.742011 2.893546 2.161858 2.800611 2.666352 16 H 4.040947 3.519043 2.166353 2.779277 3.213905 17 Cl 4.142606 2.744743 1.877790 2.713414 3.715269 6 7 8 9 10 6 H 0.000000 7 H 1.776373 0.000000 8 H 4.519230 5.295037 0.000000 9 H 3.709239 4.119804 1.765679 0.000000 10 H 4.580556 4.747092 1.766351 1.772161 0.000000 11 H 3.575459 4.263915 2.486302 3.077266 2.474033 12 H 2.394965 3.643713 2.464770 2.590747 3.091377 13 C 3.486450 2.748881 4.030145 3.178704 2.738561 14 H 4.326684 3.763798 4.033104 3.591714 2.571229 15 H 3.822527 3.078350 3.822894 2.643147 2.438002 16 H 3.750696 2.538684 5.106080 4.139487 3.814656 17 Cl 2.857035 2.915466 4.875114 4.646008 4.374266 11 12 13 14 15 11 H 0.000000 12 H 1.754394 0.000000 13 C 2.986651 3.487128 0.000000 14 H 2.822841 3.843328 1.094236 0.000000 15 H 3.504915 3.763747 1.096347 1.776873 0.000000 16 H 3.893238 4.309448 1.093445 1.773870 1.773267 17 Cl 2.663867 3.085881 2.729328 2.943737 3.727161 16 17 16 H 0.000000 17 Cl 2.859600 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8031866 1.8553562 1.7542210 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6893144634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.30D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000603 0.001139 0.001243 Rot= 1.000000 -0.000295 0.000040 -0.000172 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368045845 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002516656 0.001854072 -0.003240175 2 6 -0.003472531 -0.004032418 0.003747994 3 6 0.000659261 0.006071425 0.001518961 4 6 0.000334777 -0.003896648 -0.002070205 5 1 -0.000031618 -0.000012961 0.000000252 6 1 -0.000019443 0.000012817 0.000000904 7 1 -0.000027729 -0.000001017 0.000006805 8 1 0.000001340 0.000004541 0.000002012 9 1 0.000000374 0.000008197 0.000008637 10 1 0.000002735 0.000005591 0.000019983 11 1 -0.000006231 -0.000004436 -0.000001390 12 1 0.000000711 -0.000009323 0.000013079 13 6 0.000017309 -0.000012447 -0.000026075 14 1 0.000005214 -0.000001415 0.000009825 15 1 0.000006312 0.000007104 0.000001645 16 1 -0.000000695 0.000005302 0.000011392 17 17 0.000013559 0.000001617 -0.000003644 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071425 RMS 0.001545564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894318 RMS 0.000749804 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 19 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.52D-06 DEPred=-3.30D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.2810D+00 5.7798D-02 Trust test= 1.07D+00 RLast= 1.93D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00247 0.00328 0.00441 0.01499 0.03664 Eigenvalues --- 0.04534 0.05281 0.05465 0.05537 0.05666 Eigenvalues --- 0.05700 0.05731 0.07241 0.07954 0.08286 Eigenvalues --- 0.11229 0.13753 0.14108 0.14797 0.15078 Eigenvalues --- 0.15896 0.16104 0.16186 0.16360 0.16676 Eigenvalues --- 0.17791 0.18267 0.19557 0.24380 0.27264 Eigenvalues --- 0.30656 0.31133 0.31908 0.33606 0.33952 Eigenvalues --- 0.34129 0.34234 0.34306 0.34515 0.34542 Eigenvalues --- 0.34659 0.34726 0.34854 0.350321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.97934297D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02310 -0.02310 Iteration 1 RMS(Cart)= 0.00039882 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90323 -0.00001 0.00001 -0.00005 -0.00004 2.90319 R2 2.07019 0.00000 -0.00000 0.00001 0.00001 2.07019 R3 2.07312 -0.00001 -0.00000 -0.00002 -0.00002 2.07309 R4 2.06757 0.00000 0.00001 0.00001 0.00002 2.06758 R5 2.92371 0.00005 -0.00000 0.00023 0.00022 2.92393 R6 2.06912 0.00000 -0.00001 0.00001 0.00001 2.06913 R7 2.07097 -0.00001 0.00000 -0.00005 -0.00005 2.07092 R8 2.88951 -0.00003 0.00001 -0.00001 0.00000 2.88951 R9 2.88447 0.00000 0.00003 -0.00001 0.00003 2.88450 R10 3.54851 -0.00000 -0.00003 -0.00011 -0.00013 3.54838 R11 2.07609 0.00000 -0.00000 -0.00000 -0.00000 2.07609 R12 2.06573 0.00001 -0.00000 0.00003 0.00003 2.06576 R13 2.06727 -0.00002 -0.00000 -0.00005 -0.00005 2.06722 R14 2.06781 0.00000 -0.00000 0.00001 0.00001 2.06781 R15 2.07179 -0.00000 -0.00000 -0.00002 -0.00002 2.07178 R16 2.06631 0.00001 -0.00000 0.00001 0.00001 2.06632 A1 1.91370 -0.00000 0.00001 0.00005 0.00006 1.91376 A2 1.96284 -0.00001 -0.00001 0.00000 -0.00001 1.96283 A3 1.95006 -0.00003 0.00002 -0.00020 -0.00018 1.94987 A4 1.87240 0.00001 -0.00000 0.00003 0.00003 1.87243 A5 1.87709 0.00001 -0.00001 0.00005 0.00004 1.87713 A6 1.88415 0.00002 -0.00001 0.00008 0.00007 1.88421 A7 2.00607 -0.00005 -0.00002 -0.00032 -0.00034 2.00573 A8 1.88074 0.00162 0.00005 0.00001 0.00006 1.88079 A9 1.92749 -0.00156 -0.00003 0.00021 0.00018 1.92767 A10 1.89035 -0.00002 0.00005 0.00004 0.00009 1.89045 A11 1.89590 0.00008 -0.00003 0.00001 -0.00003 1.89587 A12 1.85721 -0.00003 -0.00001 0.00007 0.00007 1.85728 A13 1.95237 0.00049 -0.00002 -0.00029 -0.00031 1.95205 A14 1.99435 0.00014 0.00001 0.00024 0.00025 1.99460 A15 1.85224 0.00004 0.00003 0.00013 0.00016 1.85240 A16 1.96343 -0.00171 -0.00006 -0.00017 -0.00023 1.96320 A17 1.83480 0.00132 0.00004 0.00006 0.00010 1.83490 A18 1.85244 -0.00009 0.00001 0.00007 0.00007 1.85251 A19 1.91197 -0.00004 -0.00003 -0.00024 -0.00027 1.91170 A20 1.93556 -0.00001 0.00000 -0.00010 -0.00010 1.93546 A21 1.94291 -0.00002 0.00001 -0.00006 -0.00005 1.94286 A22 1.88954 0.00002 0.00000 0.00010 0.00011 1.88965 A23 1.88655 0.00003 0.00002 0.00018 0.00020 1.88676 A24 1.89585 0.00002 -0.00000 0.00013 0.00013 1.89598 A25 1.94443 0.00001 0.00001 0.00009 0.00009 1.94453 A26 1.91892 -0.00001 0.00000 -0.00001 -0.00000 1.91892 A27 1.92813 -0.00001 -0.00001 -0.00011 -0.00012 1.92801 A28 1.89220 0.00000 -0.00000 0.00008 0.00008 1.89228 A29 1.89119 -0.00001 -0.00001 -0.00008 -0.00009 1.89110 A30 1.88758 0.00000 0.00001 0.00003 0.00004 1.88762 D1 -3.07691 0.00077 0.00001 0.00022 0.00023 -3.07668 D2 1.09714 -0.00036 -0.00008 0.00036 0.00029 1.09743 D3 -0.92471 -0.00041 -0.00008 0.00015 0.00008 -0.92463 D4 -0.99527 0.00077 0.00001 0.00029 0.00030 -0.99497 D5 -3.10440 -0.00036 -0.00008 0.00044 0.00036 -3.10404 D6 1.15693 -0.00041 -0.00008 0.00023 0.00015 1.15708 D7 1.12690 0.00077 0.00000 0.00025 0.00025 1.12715 D8 -0.98224 -0.00036 -0.00008 0.00039 0.00031 -0.98193 D9 -3.00410 -0.00041 -0.00008 0.00019 0.00010 -3.00399 D10 1.57079 -0.00389 0.00000 0.00000 -0.00000 1.57079 D11 -0.68559 -0.00206 0.00009 0.00030 0.00038 -0.68521 D12 -2.72058 -0.00206 0.00005 -0.00000 0.00005 -2.72053 D13 -2.60853 -0.00186 0.00009 -0.00017 -0.00008 -2.60861 D14 1.41827 -0.00003 0.00017 0.00013 0.00030 1.41858 D15 -0.61672 -0.00002 0.00014 -0.00017 -0.00003 -0.61675 D16 -0.59815 -0.00186 0.00008 -0.00006 0.00003 -0.59812 D17 -2.85453 -0.00003 0.00017 0.00025 0.00042 -2.85412 D18 1.39366 -0.00002 0.00014 -0.00005 0.00008 1.39375 D19 -1.09196 0.00064 0.00007 0.00030 0.00036 -1.09159 D20 0.99270 0.00063 0.00005 0.00021 0.00026 0.99296 D21 3.10568 0.00063 0.00006 0.00026 0.00032 3.10600 D22 1.18050 -0.00023 0.00002 0.00022 0.00024 1.18074 D23 -3.01803 -0.00023 0.00001 0.00013 0.00013 -3.01789 D24 -0.90504 -0.00023 0.00001 0.00018 0.00019 -0.90485 D25 -3.09451 -0.00040 0.00002 0.00025 0.00027 -3.09424 D26 -1.00985 -0.00041 0.00001 0.00016 0.00016 -1.00969 D27 1.10313 -0.00040 0.00001 0.00021 0.00023 1.10336 D28 -0.91970 -0.00028 -0.00006 -0.00002 -0.00008 -0.91978 D29 1.17845 -0.00027 -0.00006 0.00013 0.00008 1.17852 D30 -3.02274 -0.00027 -0.00005 0.00010 0.00005 -3.02269 D31 3.11265 0.00047 0.00001 0.00034 0.00035 3.11300 D32 -1.07239 0.00047 0.00001 0.00050 0.00051 -1.07188 D33 1.00961 0.00047 0.00002 0.00046 0.00048 1.01009 D34 1.11518 -0.00020 -0.00001 0.00032 0.00030 1.11548 D35 -3.06986 -0.00019 -0.00001 0.00047 0.00046 -3.06940 D36 -0.98786 -0.00019 -0.00000 0.00044 0.00043 -0.98743 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-8.327509D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.097 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5472 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5291 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5264 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8778 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0986 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0963 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6469 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.4626 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7301 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2806 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5492 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9536 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9394 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.7582 -DE/DX = 0.0016 ! ! A9 A(1,2,12) 110.4371 -DE/DX = -0.0016 ! ! A10 A(3,2,11) 108.3094 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.6268 -DE/DX = 0.0001 ! ! A12 A(11,2,12) 106.4104 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8624 -DE/DX = 0.0005 ! ! A14 A(2,3,13) 114.2676 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 106.1255 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.4963 -DE/DX = -0.0017 ! ! A17 A(4,3,17) 105.1263 -DE/DX = 0.0013 ! ! A18 A(13,3,17) 106.1368 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.5476 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8996 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3207 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2629 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0916 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6244 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.4077 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9462 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.4736 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4153 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.3572 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1504 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.2937 -DE/DX = 0.0008 ! ! D2 D(8,1,2,11) 62.8615 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -52.9821 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -57.0245 -DE/DX = 0.0008 ! ! D5 D(9,1,2,11) -177.8693 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 66.2871 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 64.5665 -DE/DX = 0.0008 ! ! D8 D(10,1,2,11) -56.2783 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -172.122 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) 89.9998 -DE/DX = -0.0039 ! ! D11 D(1,2,3,13) -39.2814 -DE/DX = -0.0021 ! ! D12 D(1,2,3,17) -155.8777 -DE/DX = -0.0021 ! ! D13 D(11,2,3,4) -149.4577 -DE/DX = -0.0019 ! ! D14 D(11,2,3,13) 81.2611 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -35.3353 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -34.2714 -DE/DX = -0.0019 ! ! D17 D(12,2,3,13) -163.5527 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 79.851 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.5646 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) 56.8775 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) 177.9424 -DE/DX = 0.0006 ! ! D22 D(13,3,4,5) 67.6378 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -172.9201 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -51.8552 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -177.3023 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -57.8602 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 63.2047 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -52.6949 -DE/DX = -0.0003 ! ! D29 D(2,3,13,15) 67.5199 -DE/DX = -0.0003 ! ! D30 D(2,3,13,16) -173.19 -DE/DX = -0.0003 ! ! D31 D(4,3,13,14) 178.3416 -DE/DX = 0.0005 ! ! D32 D(4,3,13,15) -61.4436 -DE/DX = 0.0005 ! ! D33 D(4,3,13,16) 57.8465 -DE/DX = 0.0005 ! ! D34 D(17,3,13,14) 63.8949 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -175.8902 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -56.6002 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01176201 RMS(Int)= 0.00789450 Iteration 2 RMS(Cart)= 0.00008320 RMS(Int)= 0.00789431 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00789431 Iteration 1 RMS(Cart)= 0.00789297 RMS(Int)= 0.00529852 Iteration 2 RMS(Cart)= 0.00529863 RMS(Int)= 0.00585380 Iteration 3 RMS(Cart)= 0.00355768 RMS(Int)= 0.00673603 Iteration 4 RMS(Cart)= 0.00238909 RMS(Int)= 0.00748100 Iteration 5 RMS(Cart)= 0.00160452 RMS(Int)= 0.00803063 Iteration 6 RMS(Cart)= 0.00107768 RMS(Int)= 0.00841751 Iteration 7 RMS(Cart)= 0.00072387 RMS(Int)= 0.00868424 Iteration 8 RMS(Cart)= 0.00048623 RMS(Int)= 0.00886621 Iteration 9 RMS(Cart)= 0.00032661 RMS(Int)= 0.00898964 Iteration 10 RMS(Cart)= 0.00021940 RMS(Int)= 0.00907306 Iteration 11 RMS(Cart)= 0.00014738 RMS(Int)= 0.00912932 Iteration 12 RMS(Cart)= 0.00009900 RMS(Int)= 0.00916721 Iteration 13 RMS(Cart)= 0.00006651 RMS(Int)= 0.00919271 Iteration 14 RMS(Cart)= 0.00004468 RMS(Int)= 0.00920986 Iteration 15 RMS(Cart)= 0.00003001 RMS(Int)= 0.00922139 Iteration 16 RMS(Cart)= 0.00002016 RMS(Int)= 0.00922914 Iteration 17 RMS(Cart)= 0.00001354 RMS(Int)= 0.00923435 Iteration 18 RMS(Cart)= 0.00000910 RMS(Int)= 0.00923785 Iteration 19 RMS(Cart)= 0.00000611 RMS(Int)= 0.00924020 Iteration 20 RMS(Cart)= 0.00000411 RMS(Int)= 0.00924178 Iteration 21 RMS(Cart)= 0.00000276 RMS(Int)= 0.00924284 Iteration 22 RMS(Cart)= 0.00000185 RMS(Int)= 0.00924355 Iteration 23 RMS(Cart)= 0.00000124 RMS(Int)= 0.00924403 Iteration 24 RMS(Cart)= 0.00000084 RMS(Int)= 0.00924435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313801 -0.686523 0.415356 2 6 0 0.173542 0.424383 1.358199 3 6 0 1.445874 0.078696 2.168000 4 6 0 2.702875 0.597552 1.468719 5 1 0 2.817908 0.094339 0.498868 6 1 0 2.633638 1.673861 1.290293 7 1 0 3.599412 0.398827 2.063206 8 1 0 -1.185205 -0.335460 -0.148140 9 1 0 0.449744 -0.981111 -0.315319 10 1 0 -0.616313 -1.581884 0.966791 11 1 0 -0.647141 0.596692 2.062250 12 1 0 0.339762 1.373843 0.836774 13 6 0 1.522622 -1.377747 2.618410 14 1 0 0.613049 -1.681359 3.145566 15 1 0 1.653480 -2.031873 1.748380 16 1 0 2.374405 -1.526605 3.287718 17 17 0 1.361299 1.110025 3.734856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536414 0.000000 3 C 2.598803 1.547290 0.000000 4 C 3.443654 2.537662 1.529136 0.000000 5 H 3.228671 2.800009 2.160723 1.098666 0.000000 6 H 3.876122 2.760051 2.173868 1.093193 1.776288 7 H 4.382537 3.497753 2.179722 1.093931 1.774997 8 H 1.095499 2.166244 3.529675 4.312994 4.077777 9 H 1.097119 2.202809 2.877906 3.278959 2.725380 10 H 1.094196 2.191387 2.907412 4.002360 3.850007 11 H 2.114241 1.094942 2.158753 3.402189 3.834461 12 H 2.202237 1.095896 2.161724 2.566376 2.809363 13 C 2.950201 2.579888 1.526430 2.572274 2.887432 14 H 3.050048 2.796783 2.178767 3.517474 3.875502 15 H 2.730772 2.894072 2.161871 2.844875 2.727260 16 H 4.022766 3.517555 2.166317 2.815792 3.256046 17 Cl 4.129482 2.743970 1.877719 2.682878 3.691199 6 7 8 9 10 6 H 0.000000 7 H 1.776464 0.000000 8 H 4.548629 5.321822 0.000000 9 H 3.794241 4.181151 1.765750 0.000000 10 H 4.611585 4.785152 1.766431 1.772347 0.000000 11 H 3.538323 4.251160 2.458504 3.057034 2.438682 12 H 2.357447 3.616643 2.493451 2.623972 3.109229 13 C 3.508642 2.788821 4.009051 3.148834 2.710085 14 H 4.333857 3.796978 3.986685 3.534790 2.503654 15 H 3.860443 3.129548 3.812183 2.609969 2.442404 16 H 3.781519 2.589857 5.088690 4.121135 3.786047 17 Cl 2.812943 2.882597 4.863309 4.648409 4.338146 11 12 13 14 15 11 H 0.000000 12 H 1.754917 0.000000 13 C 2.985899 3.484916 0.000000 14 H 2.819781 3.839201 1.094256 0.000000 15 H 3.507239 3.762418 1.096338 1.776931 0.000000 16 H 3.891003 4.308073 1.093465 1.773847 1.773298 17 Cl 2.663636 3.084156 2.731572 2.949401 3.728670 16 17 16 H 0.000000 17 Cl 2.859744 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8017771 1.8530749 1.7671258 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9246455459 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.24D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001527 -0.002906 -0.006905 Rot= 0.999999 -0.000583 -0.001014 0.000163 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366447879 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004535218 0.003292102 -0.006786424 2 6 -0.007296334 -0.006783673 0.007705306 3 6 -0.001230444 0.011148890 0.002245072 4 6 0.002096249 -0.008809682 -0.003446193 5 1 0.000351562 -0.000049980 -0.000418775 6 1 -0.000447992 -0.000513469 0.000293398 7 1 0.000182637 -0.000020790 -0.000134149 8 1 -0.000005825 -0.000005752 -0.000061173 9 1 -0.000211150 -0.000419830 -0.000381697 10 1 0.000184291 0.000583003 0.000218564 11 1 0.001032662 0.002220751 0.001345993 12 1 -0.000890040 -0.001712149 -0.002089000 13 6 0.003118430 0.000937404 -0.001174625 14 1 0.000120278 0.000530783 -0.000120754 15 1 0.000040200 -0.000075736 0.000018465 16 1 0.000083420 -0.000088070 0.000001225 17 17 -0.001663159 -0.000233800 0.002784766 ------------------------------------------------------------------- Cartesian Forces: Max 0.011148890 RMS 0.003135209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008158147 RMS 0.001846851 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 20 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00328 0.00441 0.01503 0.03595 Eigenvalues --- 0.04580 0.05283 0.05468 0.05536 0.05667 Eigenvalues --- 0.05701 0.05733 0.07332 0.07948 0.08239 Eigenvalues --- 0.11244 0.13721 0.14123 0.14773 0.15074 Eigenvalues --- 0.15888 0.16097 0.16180 0.16353 0.16676 Eigenvalues --- 0.17784 0.18252 0.19616 0.24354 0.27242 Eigenvalues --- 0.30648 0.31128 0.31918 0.33605 0.33952 Eigenvalues --- 0.34128 0.34235 0.34306 0.34513 0.34541 Eigenvalues --- 0.34661 0.34726 0.34853 0.350331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.86594568D-04 EMin= 2.47760263D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02863412 RMS(Int)= 0.00046616 Iteration 2 RMS(Cart)= 0.00050229 RMS(Int)= 0.00010279 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010279 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000703 Iteration 4 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000780 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000838 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000878 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90340 0.00038 0.00000 -0.00040 -0.00040 2.90300 R2 2.07019 0.00003 0.00000 0.00010 0.00010 2.07029 R3 2.07325 0.00022 0.00000 -0.00012 -0.00012 2.07313 R4 2.06773 -0.00042 0.00000 -0.00041 -0.00041 2.06732 R5 2.92395 0.00158 0.00000 0.00661 0.00661 2.93057 R6 2.06914 0.00044 0.00000 -0.00058 -0.00058 2.06856 R7 2.07094 -0.00062 0.00000 -0.00046 -0.00046 2.07048 R8 2.88965 0.00030 0.00000 -0.00012 -0.00012 2.88953 R9 2.88453 -0.00145 0.00000 -0.00079 -0.00079 2.88374 R10 3.54838 0.00227 0.00000 0.00342 0.00342 3.55180 R11 2.07618 0.00043 0.00000 0.00048 0.00048 2.07665 R12 2.06584 -0.00053 0.00000 -0.00007 -0.00007 2.06576 R13 2.06723 0.00008 0.00000 -0.00031 -0.00031 2.06692 R14 2.06784 -0.00031 0.00000 -0.00030 -0.00030 2.06755 R15 2.07178 0.00004 0.00000 -0.00006 -0.00006 2.07172 R16 2.06635 0.00008 0.00000 0.00002 0.00002 2.06636 A1 1.91373 0.00002 0.00000 -0.00089 -0.00089 1.91285 A2 1.96285 0.00098 0.00000 0.00096 0.00096 1.96382 A3 1.94990 -0.00090 0.00000 -0.00143 -0.00143 1.94847 A4 1.87242 -0.00035 0.00000 0.00013 0.00013 1.87255 A5 1.87710 0.00026 0.00000 0.00082 0.00082 1.87792 A6 1.88423 -0.00001 0.00000 0.00048 0.00048 1.88472 A7 2.00475 0.00119 0.00000 0.00352 0.00331 2.00806 A8 1.84484 0.00410 0.00000 0.02990 0.02990 1.87474 A9 1.96337 -0.00491 0.00000 -0.03319 -0.03309 1.93028 A10 1.89121 -0.00169 0.00000 -0.00088 -0.00117 1.89005 A11 1.89426 0.00141 0.00000 0.00364 0.00343 1.89770 A12 1.85801 -0.00007 0.00000 -0.00170 -0.00143 1.85659 A13 1.93993 0.00256 0.00000 0.00791 0.00769 1.94762 A14 1.99210 0.00256 0.00000 0.00864 0.00851 2.00061 A15 1.85144 -0.00133 0.00000 0.00499 0.00478 1.85622 A16 2.00134 -0.00714 0.00000 -0.03800 -0.03789 1.96345 A17 1.80519 0.00430 0.00000 0.02571 0.02554 1.83073 A18 1.85470 -0.00049 0.00000 -0.00444 -0.00422 1.85048 A19 1.91170 0.00058 0.00000 -0.00267 -0.00267 1.90903 A20 1.93547 -0.00091 0.00000 -0.00110 -0.00111 1.93437 A21 1.94287 0.00034 0.00000 0.00076 0.00076 1.94363 A22 1.88967 0.00010 0.00000 0.00016 0.00015 1.88982 A23 1.88674 -0.00034 0.00000 0.00150 0.00150 1.88824 A24 1.89596 0.00023 0.00000 0.00143 0.00143 1.89739 A25 1.94453 -0.00071 0.00000 0.00165 0.00165 1.94618 A26 1.91891 0.00022 0.00000 0.00003 0.00003 1.91894 A27 1.92802 0.00019 0.00000 -0.00187 -0.00187 1.92615 A28 1.89228 0.00024 0.00000 0.00051 0.00051 1.89279 A29 1.89110 0.00020 0.00000 -0.00103 -0.00103 1.89007 A30 1.88762 -0.00011 0.00000 0.00072 0.00072 1.88833 D1 -3.09392 0.00075 0.00000 0.00997 0.00997 -3.08395 D2 1.10539 -0.00066 0.00000 -0.01163 -0.01179 1.09360 D3 -0.91533 -0.00050 0.00000 -0.01041 -0.01025 -0.92559 D4 -1.01223 0.00096 0.00000 0.01016 0.01016 -1.00207 D5 -3.09611 -0.00045 0.00000 -0.01144 -0.01160 -3.10771 D6 1.16636 -0.00029 0.00000 -0.01022 -0.01007 1.15629 D7 1.10995 0.00099 0.00000 0.01043 0.01044 1.12038 D8 -0.97394 -0.00042 0.00000 -0.01117 -0.01133 -0.98526 D9 -2.99465 -0.00026 0.00000 -0.00994 -0.00979 -3.00444 D10 1.65806 -0.00816 0.00000 0.00000 0.00000 1.65806 D11 -0.63857 -0.00271 0.00000 0.03889 0.03900 -0.59957 D12 -2.67458 -0.00265 0.00000 0.03637 0.03634 -2.63824 D13 -2.56724 -0.00342 0.00000 0.03940 0.03936 -2.52788 D14 1.41932 0.00202 0.00000 0.07829 0.07836 1.49768 D15 -0.61670 0.00209 0.00000 0.07577 0.07570 -0.54100 D16 -0.55632 -0.00365 0.00000 0.03885 0.03886 -0.51746 D17 -2.85295 0.00179 0.00000 0.07774 0.07787 -2.77509 D18 1.39422 0.00185 0.00000 0.07522 0.07521 1.46943 D19 -1.10571 0.00085 0.00000 0.01787 0.01790 -1.08781 D20 0.97888 0.00078 0.00000 0.01567 0.01570 0.99458 D21 3.09190 0.00067 0.00000 0.01726 0.01728 3.10918 D22 1.18617 0.00039 0.00000 0.00287 0.00303 1.18919 D23 -3.01242 0.00032 0.00000 0.00067 0.00083 -3.01160 D24 -0.89941 0.00021 0.00000 0.00225 0.00241 -0.89700 D25 -3.08553 -0.00097 0.00000 -0.00478 -0.00497 -3.09050 D26 -1.00093 -0.00103 0.00000 -0.00698 -0.00717 -1.00810 D27 1.11208 -0.00114 0.00000 -0.00539 -0.00558 1.10650 D28 -0.91404 -0.00009 0.00000 -0.01702 -0.01694 -0.93099 D29 1.18425 -0.00011 0.00000 -0.01529 -0.01521 1.16904 D30 -3.01696 -0.00000 0.00000 -0.01555 -0.01547 -3.03243 D31 3.10267 0.00058 0.00000 -0.00024 -0.00022 3.10245 D32 -1.08222 0.00056 0.00000 0.00149 0.00152 -1.08071 D33 0.99975 0.00067 0.00000 0.00122 0.00125 1.00100 D34 1.12008 -0.00064 0.00000 -0.00901 -0.00911 1.11097 D35 -3.06480 -0.00066 0.00000 -0.00728 -0.00738 -3.07219 D36 -0.98283 -0.00055 0.00000 -0.00754 -0.00764 -0.99048 Item Value Threshold Converged? Maximum Force 0.003563 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.106886 0.001800 NO RMS Displacement 0.028646 0.001200 NO Predicted change in Energy=-5.107955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327525 -0.689067 0.422878 2 6 0 0.163954 0.429557 1.354031 3 6 0 1.435080 0.089687 2.174809 4 6 0 2.702805 0.590715 1.482052 5 1 0 2.811881 0.086195 0.511907 6 1 0 2.648728 1.667938 1.304137 7 1 0 3.593915 0.378045 2.079566 8 1 0 -1.189254 -0.335172 -0.153677 9 1 0 0.438728 -1.004127 -0.296233 10 1 0 -0.645953 -1.571551 0.985562 11 1 0 -0.647354 0.653253 2.054004 12 1 0 0.346205 1.349873 0.788123 13 6 0 1.542840 -1.370539 2.604736 14 1 0 0.643383 -1.700569 3.133046 15 1 0 1.682940 -2.009980 1.725316 16 1 0 2.400943 -1.509493 3.268088 17 17 0 1.323833 1.090891 3.761583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536202 0.000000 3 C 2.604323 1.550790 0.000000 4 C 3.455806 2.547180 1.529073 0.000000 5 H 3.234939 2.799749 2.158897 1.098918 0.000000 6 H 3.897458 2.776722 2.172990 1.093155 1.776559 7 H 4.388739 3.506235 2.180089 1.093768 1.776037 8 H 1.095552 2.165448 3.534046 4.322152 4.077945 9 H 1.097054 2.203252 2.880137 3.291179 2.733815 10 H 1.093977 2.190011 2.916285 4.016974 3.863818 11 H 2.136512 1.094633 2.160725 3.399207 3.829612 12 H 2.178209 1.095650 2.167167 2.571268 2.784374 13 C 2.953502 2.589582 1.526012 2.540169 2.848241 14 H 3.051362 2.816413 2.179455 3.495280 3.842562 15 H 2.735530 2.897673 2.161500 2.804090 2.672231 16 H 4.026518 3.525286 2.164608 2.773430 3.211171 17 Cl 4.128218 2.752996 1.879531 2.710720 3.712694 6 7 8 9 10 6 H 0.000000 7 H 1.777214 0.000000 8 H 4.568127 5.326796 0.000000 9 H 3.819059 4.184498 1.765828 0.000000 10 H 4.631491 4.793146 1.766826 1.772428 0.000000 11 H 3.529312 4.250265 2.478809 3.074100 2.468060 12 H 2.380976 3.627656 2.466576 2.593396 3.091614 13 C 3.485239 2.745953 4.018104 3.125530 2.730008 14 H 4.325871 3.759800 4.003176 3.505263 2.508131 15 H 3.825862 3.078958 3.819043 2.578073 2.482579 16 H 3.743603 2.529538 5.096765 4.100007 3.807538 17 Cl 2.850855 2.913863 4.866058 4.651707 4.321452 11 12 13 14 15 11 H 0.000000 12 H 1.753537 0.000000 13 C 3.032490 3.483197 0.000000 14 H 2.893236 3.859038 1.094100 0.000000 15 H 3.554028 3.735479 1.096308 1.777109 0.000000 16 H 3.929833 4.306755 1.093473 1.773066 1.773742 17 Cl 2.644416 3.140747 2.728534 2.941143 3.727028 16 17 16 H 0.000000 17 Cl 2.857568 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7728449 1.8600029 1.7544860 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.5467086392 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.003770 0.009302 0.004705 Rot= 0.999987 -0.003607 0.001973 -0.002912 Ang= -0.58 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.366966183 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002837166 0.001958705 -0.003744727 2 6 -0.003932140 -0.004692129 0.004990231 3 6 0.000557011 0.007173967 0.001481262 4 6 0.000215005 -0.004328905 -0.002430260 5 1 0.000134458 0.000076087 0.000022490 6 1 0.000097959 -0.000071370 -0.000028959 7 1 0.000125766 0.000033173 -0.000017433 8 1 -0.000008207 -0.000056221 0.000009987 9 1 -0.000032286 -0.000024006 -0.000038520 10 1 0.000002239 -0.000056365 -0.000078253 11 1 0.000062007 0.000251335 -0.000020765 12 1 0.000119142 -0.000064463 -0.000159646 13 6 -0.000012973 -0.000008020 0.000051805 14 1 0.000003049 0.000006523 -0.000045272 15 1 -0.000036154 -0.000051253 0.000005956 16 1 0.000012703 -0.000029915 -0.000059109 17 17 -0.000144745 -0.000117143 0.000061213 ------------------------------------------------------------------- Cartesian Forces: Max 0.007173967 RMS 0.001810575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004415038 RMS 0.000854261 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 20 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.18D-04 DEPred=-5.11D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.2810D+00 5.7560D-01 Trust test= 1.01D+00 RLast= 1.92D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00328 0.00441 0.01457 0.03647 Eigenvalues --- 0.04539 0.05281 0.05469 0.05536 0.05674 Eigenvalues --- 0.05708 0.05748 0.07212 0.07937 0.08296 Eigenvalues --- 0.11233 0.13854 0.14102 0.14803 0.15102 Eigenvalues --- 0.15896 0.16123 0.16160 0.16369 0.16696 Eigenvalues --- 0.17790 0.18287 0.19580 0.24336 0.27440 Eigenvalues --- 0.30628 0.31106 0.31939 0.33607 0.33952 Eigenvalues --- 0.34130 0.34237 0.34306 0.34518 0.34547 Eigenvalues --- 0.34659 0.34727 0.34853 0.350171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.36735071D-06 EMin= 2.47363968D-03 Quartic linear search produced a step of 0.05937. Iteration 1 RMS(Cart)= 0.00310590 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000725 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90300 0.00011 -0.00002 0.00021 0.00019 2.90319 R2 2.07029 -0.00002 0.00001 -0.00007 -0.00006 2.07023 R3 2.07313 0.00001 -0.00001 0.00002 0.00001 2.07314 R4 2.06732 0.00000 -0.00002 0.00001 -0.00002 2.06730 R5 2.93057 -0.00031 0.00039 -0.00141 -0.00102 2.92955 R6 2.06856 -0.00001 -0.00003 -0.00016 -0.00019 2.06836 R7 2.07048 0.00005 -0.00003 0.00041 0.00039 2.07087 R8 2.88953 0.00018 -0.00001 0.00030 0.00029 2.88982 R9 2.88374 0.00007 -0.00005 0.00071 0.00066 2.88440 R10 3.55180 -0.00000 0.00020 -0.00114 -0.00093 3.55087 R11 2.07665 -0.00004 0.00003 -0.00014 -0.00012 2.07654 R12 2.06576 -0.00007 -0.00000 -0.00008 -0.00009 2.06567 R13 2.06692 0.00009 -0.00002 0.00019 0.00018 2.06710 R14 2.06755 -0.00003 -0.00002 -0.00007 -0.00008 2.06746 R15 2.07172 0.00002 -0.00000 -0.00000 -0.00001 2.07172 R16 2.06636 -0.00002 0.00000 0.00003 0.00003 2.06639 A1 1.91285 0.00003 -0.00005 -0.00017 -0.00022 1.91263 A2 1.96382 0.00004 0.00006 -0.00061 -0.00056 1.96326 A3 1.94847 0.00011 -0.00009 0.00146 0.00138 1.94985 A4 1.87255 -0.00004 0.00001 -0.00012 -0.00011 1.87244 A5 1.87792 -0.00007 0.00005 -0.00032 -0.00027 1.87764 A6 1.88472 -0.00008 0.00003 -0.00029 -0.00026 1.88445 A7 2.00806 0.00030 0.00020 0.00160 0.00178 2.00984 A8 1.87474 0.00182 0.00178 0.00109 0.00286 1.87760 A9 1.93028 -0.00192 -0.00196 -0.00171 -0.00366 1.92662 A10 1.89005 -0.00012 -0.00007 0.00145 0.00136 1.89140 A11 1.89770 -0.00003 0.00020 -0.00187 -0.00168 1.89602 A12 1.85659 0.00000 -0.00008 -0.00061 -0.00067 1.85591 A13 1.94762 0.00077 0.00046 0.00051 0.00095 1.94857 A14 2.00061 -0.00004 0.00051 -0.00173 -0.00123 1.99938 A15 1.85622 -0.00000 0.00028 0.00016 0.00043 1.85665 A16 1.96345 -0.00193 -0.00225 0.00095 -0.00129 1.96216 A17 1.83073 0.00153 0.00152 0.00043 0.00193 1.83266 A18 1.85048 -0.00009 -0.00025 -0.00021 -0.00045 1.85003 A19 1.90903 0.00018 -0.00016 0.00092 0.00076 1.90979 A20 1.93437 0.00009 -0.00007 0.00093 0.00087 1.93524 A21 1.94363 0.00008 0.00005 0.00014 0.00018 1.94381 A22 1.88982 -0.00012 0.00001 -0.00061 -0.00061 1.88922 A23 1.88824 -0.00013 0.00009 -0.00070 -0.00061 1.88763 A24 1.89739 -0.00011 0.00009 -0.00074 -0.00066 1.89673 A25 1.94618 -0.00003 0.00010 -0.00022 -0.00012 1.94606 A26 1.91894 0.00005 0.00000 0.00016 0.00016 1.91910 A27 1.92615 0.00004 -0.00011 0.00049 0.00038 1.92653 A28 1.89279 -0.00004 0.00003 -0.00046 -0.00043 1.89236 A29 1.89007 0.00002 -0.00006 0.00027 0.00021 1.89028 A30 1.88833 -0.00004 0.00004 -0.00026 -0.00022 1.88812 D1 -3.08395 0.00090 0.00059 -0.00476 -0.00417 -3.08811 D2 1.09360 -0.00046 -0.00070 -0.00844 -0.00915 1.08444 D3 -0.92559 -0.00048 -0.00061 -0.00744 -0.00803 -0.93362 D4 -1.00207 0.00089 0.00060 -0.00542 -0.00481 -1.00688 D5 -3.10771 -0.00047 -0.00069 -0.00910 -0.00980 -3.11751 D6 1.15629 -0.00049 -0.00060 -0.00809 -0.00868 1.14762 D7 1.12038 0.00090 0.00062 -0.00517 -0.00455 1.11583 D8 -0.98526 -0.00046 -0.00067 -0.00885 -0.00953 -0.99480 D9 -3.00444 -0.00048 -0.00058 -0.00785 -0.00842 -3.01286 D10 1.65806 -0.00442 0.00000 0.00000 0.00000 1.65806 D11 -0.59957 -0.00236 0.00232 -0.00028 0.00204 -0.59752 D12 -2.63824 -0.00222 0.00216 0.00085 0.00301 -2.63523 D13 -2.52788 -0.00198 0.00234 0.00352 0.00585 -2.52203 D14 1.49768 0.00007 0.00465 0.00324 0.00789 1.50557 D15 -0.54100 0.00021 0.00449 0.00437 0.00886 -0.53214 D16 -0.51746 -0.00206 0.00231 0.00259 0.00490 -0.51256 D17 -2.77509 -0.00001 0.00462 0.00231 0.00694 -2.76815 D18 1.46943 0.00013 0.00446 0.00344 0.00790 1.47733 D19 -1.08781 0.00075 0.00106 -0.00249 -0.00143 -1.08924 D20 0.99458 0.00077 0.00093 -0.00209 -0.00115 0.99343 D21 3.10918 0.00075 0.00103 -0.00230 -0.00127 3.10791 D22 1.18919 -0.00031 0.00018 -0.00361 -0.00343 1.18577 D23 -3.01160 -0.00029 0.00005 -0.00321 -0.00316 -3.01475 D24 -0.89700 -0.00031 0.00014 -0.00343 -0.00327 -0.90027 D25 -3.09050 -0.00047 -0.00030 -0.00316 -0.00346 -3.09396 D26 -1.00810 -0.00045 -0.00043 -0.00276 -0.00319 -1.01129 D27 1.10650 -0.00047 -0.00033 -0.00297 -0.00331 1.10319 D28 -0.93099 -0.00020 -0.00101 -0.00189 -0.00289 -0.93388 D29 1.16904 -0.00024 -0.00090 -0.00250 -0.00340 1.16564 D30 -3.03243 -0.00023 -0.00092 -0.00242 -0.00333 -3.03577 D31 3.10245 0.00051 -0.00001 -0.00194 -0.00195 3.10050 D32 -1.08071 0.00048 0.00009 -0.00255 -0.00246 -1.08316 D33 1.00100 0.00048 0.00007 -0.00246 -0.00239 0.99861 D34 1.11097 -0.00029 -0.00054 -0.00280 -0.00335 1.10762 D35 -3.07219 -0.00032 -0.00044 -0.00341 -0.00386 -3.07604 D36 -0.99048 -0.00032 -0.00045 -0.00333 -0.00379 -0.99427 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.010749 0.001800 NO RMS Displacement 0.003106 0.001200 NO Predicted change in Energy=-5.174860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328741 -0.689706 0.423558 2 6 0 0.164046 0.428782 1.354348 3 6 0 1.434777 0.090721 2.175462 4 6 0 2.703275 0.591154 1.483352 5 1 0 2.814852 0.084943 0.514441 6 1 0 2.649638 1.667903 1.302739 7 1 0 3.593868 0.380452 2.082501 8 1 0 -1.193070 -0.336471 -0.149436 9 1 0 0.435721 -1.001714 -0.298793 10 1 0 -0.643614 -1.574236 0.985009 11 1 0 -0.646755 0.658941 2.052650 12 1 0 0.349386 1.346037 0.784093 13 6 0 1.543058 -1.370243 2.603994 14 1 0 0.644513 -1.700415 3.133673 15 1 0 1.680845 -2.009128 1.723810 16 1 0 2.402564 -1.510453 3.265285 17 17 0 1.320786 1.089089 3.763244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536302 0.000000 3 C 2.605424 1.550249 0.000000 4 C 3.457873 2.547683 1.529228 0.000000 5 H 3.238907 2.801864 2.159544 1.098857 0.000000 6 H 3.898977 2.777814 2.173715 1.093108 1.776082 7 H 4.391377 3.506597 2.180426 1.093861 1.775670 8 H 1.095519 2.165350 3.534576 4.325273 4.084331 9 H 1.097061 2.202953 2.883308 3.294703 2.739058 10 H 1.093969 2.191075 2.917014 4.017329 3.864622 11 H 2.138673 1.094531 2.161188 3.398735 3.831225 12 H 2.175797 1.095855 2.165595 2.568969 2.782371 13 C 2.953145 2.588393 1.526361 2.539492 2.846271 14 H 3.051800 2.816083 2.179645 3.494760 3.841647 15 H 2.733124 2.894925 2.161922 2.804399 2.670895 16 H 4.026049 3.524667 2.165198 2.771726 3.206620 17 Cl 4.127779 2.752605 1.879038 2.712402 3.714197 6 7 8 9 10 6 H 0.000000 7 H 1.776831 0.000000 8 H 4.570857 5.330131 0.000000 9 H 3.820103 4.189849 1.765735 0.000000 10 H 4.632270 4.793908 1.766616 1.772256 0.000000 11 H 3.527971 4.249863 2.477597 3.075518 2.475267 12 H 2.379863 3.625587 2.466066 2.586896 3.091022 13 C 3.485414 2.746399 4.017021 3.128606 2.728417 14 H 4.326478 3.759476 4.001982 3.509073 2.508376 15 H 3.825757 3.081949 3.816572 2.579949 2.477512 16 H 3.743605 2.528577 5.095796 4.102430 3.805645 17 Cl 2.855689 2.914440 4.864233 4.653487 4.320968 11 12 13 14 15 11 H 0.000000 12 H 1.753179 0.000000 13 C 3.035926 3.480670 0.000000 14 H 2.898714 3.858561 1.094055 0.000000 15 H 3.555904 3.730011 1.096305 1.776795 0.000000 16 H 3.933841 4.304810 1.093488 1.773176 1.773612 17 Cl 2.642420 3.144039 2.727925 2.938543 3.726645 16 17 16 H 0.000000 17 Cl 2.859340 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7707689 1.8605372 1.7540463 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.5379266849 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000083 0.000270 0.000284 Rot= 1.000000 -0.000264 0.000179 -0.000236 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366971482 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002788985 0.001829095 -0.003517601 2 6 -0.003825613 -0.004027313 0.004208390 3 6 0.000704472 0.006405851 0.001594934 4 6 0.000297515 -0.004156387 -0.002277057 5 1 0.000024914 0.000017040 0.000013800 6 1 0.000014512 0.000003766 0.000014395 7 1 0.000042336 0.000005098 -0.000000913 8 1 -0.000004115 -0.000012741 -0.000004679 9 1 -0.000015831 -0.000028406 -0.000001877 10 1 -0.000021809 -0.000033051 -0.000011746 11 1 -0.000001124 -0.000005906 -0.000008920 12 1 -0.000004998 0.000009199 -0.000008143 13 6 0.000029865 0.000006960 0.000057111 14 1 -0.000012079 0.000008977 -0.000014119 15 1 -0.000003539 -0.000017622 -0.000011072 16 1 -0.000010111 -0.000003155 -0.000026950 17 17 -0.000003380 -0.000001405 -0.000005552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006405851 RMS 0.001649119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004164312 RMS 0.000801661 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 20 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.30D-06 DEPred=-5.17D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 1.2810D+00 9.8098D-02 Trust test= 1.02D+00 RLast= 3.27D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00253 0.00341 0.00436 0.01428 0.03653 Eigenvalues --- 0.04523 0.05265 0.05457 0.05528 0.05671 Eigenvalues --- 0.05700 0.05740 0.07156 0.07916 0.08281 Eigenvalues --- 0.11232 0.13809 0.14105 0.14806 0.15041 Eigenvalues --- 0.15824 0.15940 0.16150 0.16367 0.16701 Eigenvalues --- 0.17791 0.18263 0.19375 0.24207 0.27720 Eigenvalues --- 0.30553 0.31161 0.31950 0.33606 0.33956 Eigenvalues --- 0.34128 0.34226 0.34306 0.34477 0.34545 Eigenvalues --- 0.34663 0.34732 0.34846 0.350341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.63118485D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92665 0.07335 Iteration 1 RMS(Cart)= 0.00058013 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90319 -0.00002 -0.00001 -0.00005 -0.00007 2.90312 R2 2.07023 0.00000 0.00000 0.00000 0.00001 2.07024 R3 2.07314 -0.00000 -0.00000 -0.00001 -0.00001 2.07313 R4 2.06730 0.00003 0.00000 0.00008 0.00008 2.06738 R5 2.92955 0.00005 0.00007 0.00012 0.00020 2.92974 R6 2.06836 -0.00001 0.00001 -0.00004 -0.00003 2.06834 R7 2.07087 0.00001 -0.00003 0.00007 0.00004 2.07091 R8 2.88982 -0.00002 -0.00002 -0.00009 -0.00011 2.88971 R9 2.88440 0.00001 -0.00005 0.00008 0.00003 2.88443 R10 3.55087 -0.00001 0.00007 -0.00020 -0.00013 3.55074 R11 2.07654 -0.00002 0.00001 -0.00007 -0.00006 2.07647 R12 2.06567 0.00000 0.00001 0.00001 0.00001 2.06569 R13 2.06710 0.00003 -0.00001 0.00012 0.00010 2.06720 R14 2.06746 0.00000 0.00001 0.00000 0.00001 2.06747 R15 2.07172 0.00002 0.00000 0.00007 0.00007 2.07178 R16 2.06639 -0.00002 -0.00000 -0.00007 -0.00007 2.06633 A1 1.91263 0.00000 0.00002 -0.00005 -0.00004 1.91259 A2 1.96326 0.00003 0.00004 0.00021 0.00025 1.96351 A3 1.94985 0.00003 -0.00010 0.00031 0.00021 1.95006 A4 1.87244 -0.00002 0.00001 -0.00010 -0.00009 1.87235 A5 1.87764 -0.00002 0.00002 -0.00020 -0.00018 1.87746 A6 1.88445 -0.00003 0.00002 -0.00020 -0.00018 1.88427 A7 2.00984 0.00007 -0.00013 0.00034 0.00021 2.01005 A8 1.87760 0.00169 -0.00021 0.00014 -0.00007 1.87754 A9 1.92662 -0.00171 0.00027 -0.00037 -0.00010 1.92651 A10 1.89140 -0.00005 -0.00010 0.00012 0.00002 1.89142 A11 1.89602 0.00005 0.00012 -0.00017 -0.00005 1.89597 A12 1.85591 -0.00002 0.00005 -0.00008 -0.00003 1.85588 A13 1.94857 0.00061 -0.00007 0.00033 0.00026 1.94883 A14 1.99938 0.00007 0.00009 -0.00037 -0.00028 1.99909 A15 1.85665 0.00004 -0.00003 0.00006 0.00003 1.85667 A16 1.96216 -0.00182 0.00009 -0.00012 -0.00003 1.96213 A17 1.83266 0.00139 -0.00014 0.00017 0.00003 1.83269 A18 1.85003 -0.00008 0.00003 -0.00002 0.00002 1.85005 A19 1.90979 0.00004 -0.00006 0.00037 0.00031 1.91010 A20 1.93524 -0.00000 -0.00006 0.00005 -0.00001 1.93522 A21 1.94381 0.00003 -0.00001 0.00011 0.00010 1.94391 A22 1.88922 -0.00001 0.00004 -0.00005 -0.00001 1.88921 A23 1.88763 -0.00003 0.00004 -0.00021 -0.00017 1.88746 A24 1.89673 -0.00002 0.00005 -0.00028 -0.00023 1.89650 A25 1.94606 -0.00002 0.00001 -0.00015 -0.00014 1.94592 A26 1.91910 0.00001 -0.00001 0.00001 0.00000 1.91910 A27 1.92653 0.00001 -0.00003 0.00020 0.00018 1.92671 A28 1.89236 -0.00000 0.00003 -0.00017 -0.00014 1.89223 A29 1.89028 0.00001 -0.00002 0.00018 0.00016 1.89044 A30 1.88812 -0.00001 0.00002 -0.00008 -0.00006 1.88805 D1 -3.08811 0.00083 0.00031 0.00091 0.00121 -3.08690 D2 1.08444 -0.00040 0.00067 0.00042 0.00110 1.08554 D3 -0.93362 -0.00043 0.00059 0.00063 0.00122 -0.93240 D4 -1.00688 0.00083 0.00035 0.00088 0.00123 -1.00564 D5 -3.11751 -0.00040 0.00072 0.00040 0.00112 -3.11639 D6 1.14762 -0.00042 0.00064 0.00061 0.00125 1.14886 D7 1.11583 0.00084 0.00033 0.00100 0.00133 1.11717 D8 -0.99480 -0.00039 0.00070 0.00052 0.00122 -0.99358 D9 -3.01286 -0.00042 0.00062 0.00073 0.00134 -3.01152 D10 1.65806 -0.00416 -0.00000 0.00000 -0.00000 1.65806 D11 -0.59752 -0.00222 -0.00015 0.00020 0.00005 -0.59747 D12 -2.63523 -0.00219 -0.00022 0.00039 0.00017 -2.63506 D13 -2.52203 -0.00198 -0.00043 0.00050 0.00007 -2.52196 D14 1.50557 -0.00003 -0.00058 0.00070 0.00012 1.50569 D15 -0.53214 -0.00000 -0.00065 0.00089 0.00024 -0.53190 D16 -0.51256 -0.00199 -0.00036 0.00038 0.00002 -0.51254 D17 -2.76815 -0.00005 -0.00051 0.00058 0.00007 -2.76808 D18 1.47733 -0.00002 -0.00058 0.00077 0.00019 1.47752 D19 -1.08924 0.00069 0.00010 0.00071 0.00082 -1.08842 D20 0.99343 0.00070 0.00008 0.00091 0.00099 0.99442 D21 3.10791 0.00069 0.00009 0.00067 0.00076 3.10867 D22 1.18577 -0.00026 0.00025 0.00037 0.00063 1.18639 D23 -3.01475 -0.00025 0.00023 0.00057 0.00080 -3.01395 D24 -0.90027 -0.00026 0.00024 0.00033 0.00057 -0.89970 D25 -3.09396 -0.00043 0.00025 0.00039 0.00065 -3.09331 D26 -1.01129 -0.00042 0.00023 0.00059 0.00083 -1.01047 D27 1.10319 -0.00043 0.00024 0.00035 0.00059 1.10378 D28 -0.93388 -0.00025 0.00021 -0.00039 -0.00018 -0.93406 D29 1.16564 -0.00026 0.00025 -0.00069 -0.00044 1.16520 D30 -3.03577 -0.00026 0.00024 -0.00065 -0.00041 -3.03617 D31 3.10050 0.00049 0.00014 -0.00040 -0.00026 3.10024 D32 -1.08316 0.00048 0.00018 -0.00070 -0.00052 -1.08369 D33 0.99861 0.00048 0.00018 -0.00067 -0.00049 0.99812 D34 1.10762 -0.00022 0.00025 -0.00054 -0.00029 1.10733 D35 -3.07604 -0.00023 0.00028 -0.00084 -0.00055 -3.07660 D36 -0.99427 -0.00023 0.00028 -0.00080 -0.00052 -0.99479 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002551 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-1.134838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328905 -0.689907 0.423661 2 6 0 0.163961 0.428596 1.354332 3 6 0 1.434918 0.090889 2.175440 4 6 0 2.703422 0.591328 1.483475 5 1 0 2.815014 0.085818 0.514240 6 1 0 2.650133 1.668231 1.303639 7 1 0 3.594131 0.380121 2.082374 8 1 0 -1.192581 -0.336281 -0.150083 9 1 0 0.435695 -1.002924 -0.298096 10 1 0 -0.644964 -1.574092 0.985074 11 1 0 -0.646814 0.658751 2.052645 12 1 0 0.349121 1.345821 0.783931 13 6 0 1.543197 -1.370109 2.603909 14 1 0 0.644665 -1.700110 3.133725 15 1 0 1.680526 -2.009023 1.723629 16 1 0 2.402882 -1.510616 3.264845 17 17 0 1.320748 1.089162 3.763189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536267 0.000000 3 C 2.605656 1.550353 0.000000 4 C 3.458291 2.547945 1.529169 0.000000 5 H 3.239473 2.802024 2.159695 1.098823 0.000000 6 H 3.899980 2.778546 2.173659 1.093115 1.776054 7 H 4.391639 3.506916 2.180486 1.093915 1.775579 8 H 1.095523 2.165296 3.534725 4.325253 4.084154 9 H 1.097054 2.203091 2.883272 3.295182 2.739783 10 H 1.094012 2.191226 2.918054 4.018599 3.866321 11 H 2.138582 1.094517 2.161285 3.398909 3.831344 12 H 2.175708 1.095876 2.165666 2.569310 2.782260 13 C 2.953121 2.588257 1.526376 2.539435 2.846746 14 H 3.051687 2.815795 2.179560 3.494638 3.842090 15 H 2.732727 2.894536 2.161963 2.804606 2.671712 16 H 4.025985 3.524680 2.165312 2.771601 3.206912 17 Cl 4.127819 2.752652 1.878970 2.712327 3.714189 6 7 8 9 10 6 H 0.000000 7 H 1.776735 0.000000 8 H 4.571414 5.330075 0.000000 9 H 3.821565 4.189889 1.765674 0.000000 10 H 4.633768 4.795095 1.766534 1.772169 0.000000 11 H 3.528445 4.250192 2.477894 3.075544 2.474934 12 H 2.380904 3.626103 2.465501 2.587447 3.091045 13 C 3.485329 2.746203 4.017182 3.127782 2.729521 14 H 4.326296 3.759261 4.002361 3.508152 2.509128 15 H 3.826059 3.081978 3.816229 2.578606 2.478413 16 H 3.743331 2.528279 5.095896 4.101479 3.806672 17 Cl 2.855166 2.914815 4.864402 4.653405 4.321443 11 12 13 14 15 11 H 0.000000 12 H 1.753165 0.000000 13 C 3.035838 3.480577 0.000000 14 H 2.898427 3.858312 1.094059 0.000000 15 H 3.555528 3.729699 1.096341 1.776740 0.000000 16 H 3.933984 4.304893 1.093452 1.773254 1.773572 17 Cl 2.642445 3.144187 2.727898 2.938256 3.726660 16 17 16 H 0.000000 17 Cl 2.859756 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7706804 1.8605198 1.7539308 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.5346927988 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000022 -0.000131 0.000017 Rot= 1.000000 0.000011 -0.000005 -0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366971597 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002759391 0.001767532 -0.003527491 2 6 -0.003765559 -0.003982618 0.004201229 3 6 0.000651496 0.006330340 0.001589243 4 6 0.000356188 -0.004098969 -0.002267304 5 1 0.000002219 -0.000002270 -0.000001328 6 1 0.000004142 0.000001741 -0.000000447 7 1 0.000004202 0.000003602 -0.000000865 8 1 -0.000004824 -0.000005702 -0.000002235 9 1 -0.000000354 -0.000007888 -0.000003087 10 1 -0.000000939 -0.000007506 -0.000000652 11 1 0.000000900 0.000000206 0.000001839 12 1 -0.000000393 0.000003232 -0.000000523 13 6 -0.000003595 -0.000013927 0.000014805 14 1 -0.000000363 0.000003355 -0.000002936 15 1 -0.000000675 0.000001135 0.000001419 16 1 0.000000184 0.000004591 -0.000002925 17 17 -0.000002018 0.000003147 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.006330340 RMS 0.001632788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004156571 RMS 0.000799991 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 20 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.15D-07 DEPred=-1.13D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.60D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00260 0.00355 0.00438 0.01473 0.03642 Eigenvalues --- 0.04477 0.05278 0.05382 0.05512 0.05650 Eigenvalues --- 0.05684 0.05736 0.07135 0.07807 0.08265 Eigenvalues --- 0.11175 0.13407 0.14117 0.14518 0.15088 Eigenvalues --- 0.15275 0.15946 0.16231 0.16413 0.16697 Eigenvalues --- 0.17786 0.18343 0.19307 0.24015 0.27787 Eigenvalues --- 0.30656 0.31214 0.32119 0.33602 0.33974 Eigenvalues --- 0.34085 0.34152 0.34300 0.34490 0.34545 Eigenvalues --- 0.34682 0.34825 0.34836 0.350181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.84946807D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90099 0.09822 0.00079 Iteration 1 RMS(Cart)= 0.00011580 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90312 -0.00002 0.00001 -0.00007 -0.00007 2.90306 R2 2.07024 0.00000 -0.00000 0.00001 0.00001 2.07025 R3 2.07313 0.00000 0.00000 0.00001 0.00001 2.07314 R4 2.06738 0.00001 -0.00001 0.00003 0.00002 2.06740 R5 2.92974 -0.00001 -0.00002 -0.00001 -0.00003 2.92971 R6 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 R7 2.07091 0.00000 -0.00000 0.00001 0.00001 2.07091 R8 2.88971 -0.00001 0.00001 -0.00006 -0.00005 2.88966 R9 2.88443 0.00001 -0.00000 0.00002 0.00001 2.88445 R10 3.55074 0.00000 0.00001 0.00005 0.00007 3.55080 R11 2.07647 0.00000 0.00001 0.00000 0.00001 2.07648 R12 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R13 2.06720 0.00000 -0.00001 0.00002 0.00001 2.06721 R14 2.06747 -0.00000 -0.00000 -0.00001 -0.00001 2.06746 R15 2.07178 -0.00000 -0.00001 0.00001 0.00000 2.07179 R16 2.06633 -0.00000 0.00001 -0.00002 -0.00001 2.06632 A1 1.91259 0.00001 0.00000 0.00004 0.00004 1.91263 A2 1.96351 0.00001 -0.00002 0.00008 0.00006 1.96357 A3 1.95006 0.00000 -0.00002 0.00005 0.00002 1.95008 A4 1.87235 -0.00000 0.00001 -0.00002 -0.00001 1.87234 A5 1.87746 -0.00001 0.00002 -0.00007 -0.00005 1.87741 A6 1.88427 -0.00001 0.00002 -0.00008 -0.00006 1.88421 A7 2.01005 0.00003 -0.00002 0.00008 0.00005 2.01010 A8 1.87754 0.00170 0.00000 -0.00001 -0.00001 1.87753 A9 1.92651 -0.00170 0.00001 0.00000 0.00001 1.92653 A10 1.89142 -0.00005 -0.00000 -0.00005 -0.00005 1.89138 A11 1.89597 0.00007 0.00001 -0.00000 0.00000 1.89597 A12 1.85588 -0.00002 0.00000 -0.00003 -0.00002 1.85586 A13 1.94883 0.00056 -0.00003 0.00004 0.00001 1.94884 A14 1.99909 0.00011 0.00003 -0.00004 -0.00001 1.99909 A15 1.85667 0.00004 -0.00000 -0.00005 -0.00005 1.85662 A16 1.96213 -0.00180 0.00000 0.00009 0.00010 1.96223 A17 1.83269 0.00140 -0.00000 -0.00002 -0.00003 1.83266 A18 1.85005 -0.00009 -0.00000 -0.00003 -0.00003 1.85002 A19 1.91010 0.00000 -0.00003 0.00006 0.00002 1.91013 A20 1.93522 0.00000 0.00000 0.00002 0.00002 1.93524 A21 1.94391 0.00000 -0.00001 0.00004 0.00003 1.94394 A22 1.88921 -0.00000 0.00000 0.00000 0.00000 1.88921 A23 1.88746 -0.00000 0.00002 -0.00005 -0.00004 1.88743 A24 1.89650 -0.00001 0.00002 -0.00007 -0.00005 1.89645 A25 1.94592 -0.00000 0.00001 -0.00005 -0.00004 1.94588 A26 1.91910 0.00000 -0.00000 0.00000 0.00000 1.91910 A27 1.92671 -0.00000 -0.00002 0.00001 -0.00001 1.92670 A28 1.89223 0.00000 0.00001 -0.00002 -0.00001 1.89222 A29 1.89044 0.00000 -0.00002 0.00007 0.00005 1.89049 A30 1.88805 0.00000 0.00001 -0.00001 0.00000 1.88805 D1 -3.08690 0.00082 -0.00012 -0.00010 -0.00022 -3.08712 D2 1.08554 -0.00039 -0.00010 -0.00009 -0.00019 1.08535 D3 -0.93240 -0.00043 -0.00011 -0.00005 -0.00016 -0.93256 D4 -1.00564 0.00083 -0.00012 -0.00005 -0.00017 -1.00581 D5 -3.11639 -0.00039 -0.00010 -0.00004 -0.00014 -3.11653 D6 1.14886 -0.00043 -0.00012 0.00000 -0.00011 1.14875 D7 1.11717 0.00082 -0.00013 -0.00007 -0.00020 1.11697 D8 -0.99358 -0.00039 -0.00011 -0.00005 -0.00016 -0.99374 D9 -3.01152 -0.00043 -0.00013 -0.00001 -0.00014 -3.01166 D10 1.65806 -0.00416 0.00000 0.00000 -0.00000 1.65806 D11 -0.59747 -0.00222 -0.00001 -0.00013 -0.00014 -0.59761 D12 -2.63506 -0.00219 -0.00002 -0.00004 -0.00006 -2.63512 D13 -2.52196 -0.00197 -0.00001 -0.00000 -0.00001 -2.52198 D14 1.50569 -0.00003 -0.00002 -0.00013 -0.00015 1.50554 D15 -0.53190 -0.00001 -0.00003 -0.00004 -0.00007 -0.53197 D16 -0.51254 -0.00199 -0.00001 -0.00006 -0.00006 -0.51261 D17 -2.76808 -0.00005 -0.00001 -0.00019 -0.00020 -2.76828 D18 1.47752 -0.00002 -0.00003 -0.00010 -0.00012 1.47740 D19 -1.08842 0.00068 -0.00008 -0.00003 -0.00011 -1.08853 D20 0.99442 0.00068 -0.00010 0.00002 -0.00007 0.99435 D21 3.10867 0.00068 -0.00007 -0.00002 -0.00010 3.10857 D22 1.18639 -0.00025 -0.00006 0.00004 -0.00002 1.18637 D23 -3.01395 -0.00025 -0.00008 0.00009 0.00001 -3.01394 D24 -0.89970 -0.00025 -0.00005 0.00004 -0.00001 -0.89971 D25 -3.09331 -0.00043 -0.00006 0.00003 -0.00003 -3.09335 D26 -1.01047 -0.00043 -0.00008 0.00008 -0.00000 -1.01047 D27 1.10378 -0.00043 -0.00006 0.00003 -0.00003 1.10375 D28 -0.93406 -0.00027 0.00002 0.00005 0.00007 -0.93398 D29 1.16520 -0.00027 0.00005 -0.00001 0.00004 1.16524 D30 -3.03617 -0.00027 0.00004 -0.00001 0.00004 -3.03614 D31 3.10024 0.00050 0.00003 -0.00005 -0.00003 3.10021 D32 -1.08369 0.00049 0.00005 -0.00011 -0.00006 -1.08375 D33 0.99812 0.00049 0.00005 -0.00011 -0.00006 0.99806 D34 1.10733 -0.00022 0.00003 -0.00005 -0.00002 1.10731 D35 -3.07660 -0.00022 0.00006 -0.00011 -0.00005 -3.07665 D36 -0.99479 -0.00022 0.00005 -0.00011 -0.00005 -0.99484 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.070644D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5504 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5264 -DE/DX = 0.0 ! ! R10 R(3,17) 1.879 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0988 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0963 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.5834 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.5008 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.73 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2778 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5705 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9608 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1671 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.5749 -DE/DX = 0.0017 ! ! A9 A(1,2,12) 110.3811 -DE/DX = -0.0017 ! ! A10 A(3,2,11) 108.3706 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.6311 -DE/DX = 0.0001 ! ! A12 A(11,2,12) 106.3344 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6598 -DE/DX = 0.0006 ! ! A14 A(2,3,13) 114.5396 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 106.3796 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.4218 -DE/DX = -0.0018 ! ! A17 A(4,3,17) 105.0054 -DE/DX = 0.0014 ! ! A18 A(13,3,17) 106.0001 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.4408 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8802 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3777 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2437 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.1437 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6614 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.493 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9564 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.3921 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4166 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.3143 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1774 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.8664 -DE/DX = 0.0008 ! ! D2 D(8,1,2,11) 62.1969 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -53.4224 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -57.619 -DE/DX = 0.0008 ! ! D5 D(9,1,2,11) -178.5558 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 65.8249 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 64.0089 -DE/DX = 0.0008 ! ! D8 D(10,1,2,11) -56.9279 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -172.5472 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) 94.9998 -DE/DX = -0.0042 ! ! D11 D(1,2,3,13) -34.2327 -DE/DX = -0.0022 ! ! D12 D(1,2,3,17) -150.9778 -DE/DX = -0.0022 ! ! D13 D(11,2,3,4) -144.4979 -DE/DX = -0.002 ! ! D14 D(11,2,3,13) 86.2697 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -30.4755 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -29.3666 -DE/DX = -0.002 ! ! D17 D(12,2,3,13) -158.599 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 84.6558 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.362 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) 56.9762 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 178.1137 -DE/DX = 0.0007 ! ! D22 D(13,3,4,5) 67.9753 -DE/DX = -0.0003 ! ! D23 D(13,3,4,6) -172.6865 -DE/DX = -0.0003 ! ! D24 D(13,3,4,7) -51.549 -DE/DX = -0.0003 ! ! D25 D(17,3,4,5) -177.2337 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -57.8955 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 63.242 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -53.5174 -DE/DX = -0.0003 ! ! D29 D(2,3,13,15) 66.7612 -DE/DX = -0.0003 ! ! D30 D(2,3,13,16) -173.9598 -DE/DX = -0.0003 ! ! D31 D(4,3,13,14) 177.6305 -DE/DX = 0.0005 ! ! D32 D(4,3,13,15) -62.0908 -DE/DX = 0.0005 ! ! D33 D(4,3,13,16) 57.1881 -DE/DX = 0.0005 ! ! D34 D(17,3,13,14) 63.4453 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -176.276 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -56.9971 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01170232 RMS(Int)= 0.00789411 Iteration 2 RMS(Cart)= 0.00008412 RMS(Int)= 0.00789392 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00789392 Iteration 1 RMS(Cart)= 0.00785127 RMS(Int)= 0.00529763 Iteration 2 RMS(Cart)= 0.00526970 RMS(Int)= 0.00585291 Iteration 3 RMS(Cart)= 0.00353771 RMS(Int)= 0.00673497 Iteration 4 RMS(Cart)= 0.00237536 RMS(Int)= 0.00747969 Iteration 5 RMS(Cart)= 0.00159509 RMS(Int)= 0.00802905 Iteration 6 RMS(Cart)= 0.00107122 RMS(Int)= 0.00841570 Iteration 7 RMS(Cart)= 0.00071944 RMS(Int)= 0.00868224 Iteration 8 RMS(Cart)= 0.00048320 RMS(Int)= 0.00886406 Iteration 9 RMS(Cart)= 0.00032455 RMS(Int)= 0.00898737 Iteration 10 RMS(Cart)= 0.00021799 RMS(Int)= 0.00907070 Iteration 11 RMS(Cart)= 0.00014642 RMS(Int)= 0.00912690 Iteration 12 RMS(Cart)= 0.00009834 RMS(Int)= 0.00916474 Iteration 13 RMS(Cart)= 0.00006606 RMS(Int)= 0.00919021 Iteration 14 RMS(Cart)= 0.00004437 RMS(Int)= 0.00920733 Iteration 15 RMS(Cart)= 0.00002980 RMS(Int)= 0.00921884 Iteration 16 RMS(Cart)= 0.00002002 RMS(Int)= 0.00922658 Iteration 17 RMS(Cart)= 0.00001345 RMS(Int)= 0.00923177 Iteration 18 RMS(Cart)= 0.00000903 RMS(Int)= 0.00923527 Iteration 19 RMS(Cart)= 0.00000607 RMS(Int)= 0.00923761 Iteration 20 RMS(Cart)= 0.00000407 RMS(Int)= 0.00923919 Iteration 21 RMS(Cart)= 0.00000274 RMS(Int)= 0.00924025 Iteration 22 RMS(Cart)= 0.00000184 RMS(Int)= 0.00924096 Iteration 23 RMS(Cart)= 0.00000123 RMS(Int)= 0.00924143 Iteration 24 RMS(Cart)= 0.00000083 RMS(Int)= 0.00924176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345278 -0.704853 0.442362 2 6 0 0.188879 0.429854 1.329752 3 6 0 1.448976 0.077233 2.161256 4 6 0 2.713643 0.621012 1.495356 5 1 0 2.848054 0.139003 0.517028 6 1 0 2.637823 1.700083 1.337722 7 1 0 3.601998 0.417291 2.100334 8 1 0 -1.208398 -0.347958 -0.130206 9 1 0 0.400554 -1.059809 -0.279767 10 1 0 -0.674797 -1.562661 1.036196 11 1 0 -0.625423 0.669324 2.020804 12 1 0 0.391121 1.344888 0.761603 13 6 0 1.533882 -1.385937 2.587659 14 1 0 0.623903 -1.706544 3.103548 15 1 0 1.676483 -2.024395 1.707884 16 1 0 2.382183 -1.538058 3.260643 17 17 0 1.331547 1.077182 3.747754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536342 0.000000 3 C 2.604919 1.550350 0.000000 4 C 3.496243 2.537401 1.529216 0.000000 5 H 3.303791 2.795769 2.159796 1.098874 0.000000 6 H 3.935006 2.758780 2.173754 1.093157 1.776149 7 H 4.425954 3.499048 2.180563 1.093926 1.775594 8 H 1.095529 2.165376 3.534575 4.354740 4.136525 9 H 1.097146 2.203283 2.889749 3.365502 2.839417 10 H 1.094101 2.191399 2.909540 4.057189 3.946603 11 H 2.111474 1.094525 2.161812 3.380502 3.821992 12 H 2.201280 1.095893 2.164494 2.540965 2.747816 13 C 2.932136 2.586206 1.526399 2.571537 2.887906 14 H 3.004098 2.810657 2.179568 3.517216 3.878527 15 H 2.725850 2.894700 2.161978 2.849394 2.733314 16 H 4.009487 3.523010 2.165339 2.808502 3.249152 17 Cl 4.112542 2.751627 1.879005 2.681711 3.690197 6 7 8 9 10 6 H 0.000000 7 H 1.776728 0.000000 8 H 4.598119 5.357315 0.000000 9 H 3.903671 4.253934 1.765737 0.000000 10 H 4.659385 4.831519 1.766558 1.772286 0.000000 11 H 3.489676 4.235674 2.449809 3.055349 2.440009 12 H 2.346433 3.600329 2.493894 2.620517 3.108926 13 C 3.507783 2.786793 3.998036 3.100472 2.704909 14 H 4.333487 3.792909 3.957303 3.451807 2.445663 15 H 3.864315 3.134239 3.809404 2.551309 2.488551 16 H 3.774723 2.580243 5.080007 4.085349 3.780727 17 Cl 2.811159 2.881734 4.849837 4.653429 4.283308 11 12 13 14 15 11 H 0.000000 12 H 1.753663 0.000000 13 C 3.034472 3.478187 0.000000 14 H 2.894460 3.853586 1.094071 0.000000 15 H 3.557080 3.728226 1.096343 1.776747 0.000000 16 H 3.931340 4.303592 1.093463 1.773306 1.773583 17 Cl 2.641673 3.142159 2.730149 2.943618 3.728248 16 17 16 H 0.000000 17 Cl 2.860173 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7674373 1.8592532 1.7670130 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.7783458055 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001884 -0.004025 -0.008306 Rot= 0.999999 -0.000477 -0.000904 0.000102 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365308451 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004781513 0.002895473 -0.007180838 2 6 -0.007691066 -0.006378789 0.008108669 3 6 -0.001299247 0.011366066 0.002417330 4 6 0.002285001 -0.008990500 -0.003699631 5 1 0.000392177 -0.000019799 -0.000381530 6 1 -0.000444393 -0.000514137 0.000276387 7 1 0.000185155 -0.000005362 -0.000121323 8 1 -0.000015137 -0.000022646 -0.000053947 9 1 -0.000278860 -0.000422593 -0.000346266 10 1 0.000194402 0.000576569 0.000174584 11 1 0.001141680 0.002278169 0.001230904 12 1 -0.000954056 -0.001798574 -0.002030501 13 6 0.003147330 0.000993289 -0.001099023 14 1 0.000152044 0.000538267 -0.000101957 15 1 0.000021424 -0.000078202 0.000002808 16 1 0.000094758 -0.000090164 -0.000009065 17 17 -0.001712723 -0.000327064 0.002813400 ------------------------------------------------------------------- Cartesian Forces: Max 0.011366066 RMS 0.003212130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008378115 RMS 0.001893754 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 21 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00260 0.00355 0.00439 0.01477 0.03579 Eigenvalues --- 0.04515 0.05278 0.05381 0.05511 0.05650 Eigenvalues --- 0.05683 0.05735 0.07236 0.07781 0.08233 Eigenvalues --- 0.11187 0.13376 0.14116 0.14512 0.15074 Eigenvalues --- 0.15273 0.15939 0.16226 0.16399 0.16698 Eigenvalues --- 0.17779 0.18327 0.19369 0.23958 0.27785 Eigenvalues --- 0.30650 0.31208 0.32132 0.33601 0.33974 Eigenvalues --- 0.34085 0.34151 0.34299 0.34492 0.34544 Eigenvalues --- 0.34683 0.34824 0.34833 0.350191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05671124D-03 EMin= 2.60166002D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02914940 RMS(Int)= 0.00050896 Iteration 2 RMS(Cart)= 0.00054046 RMS(Int)= 0.00011829 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011829 Iteration 1 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000631 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000701 Iteration 5 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000752 Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90327 0.00041 0.00000 -0.00110 -0.00110 2.90216 R2 2.07025 0.00003 0.00000 0.00020 0.00020 2.07045 R3 2.07331 0.00017 0.00000 -0.00004 -0.00004 2.07326 R4 2.06755 -0.00042 0.00000 -0.00008 -0.00008 2.06747 R5 2.92974 0.00169 0.00000 0.00546 0.00546 2.93520 R6 2.06835 0.00043 0.00000 -0.00072 -0.00072 2.06763 R7 2.07094 -0.00063 0.00000 0.00005 0.00005 2.07099 R8 2.88980 0.00032 0.00000 -0.00069 -0.00069 2.88911 R9 2.88448 -0.00145 0.00000 -0.00006 -0.00006 2.88442 R10 3.55081 0.00231 0.00000 0.00409 0.00409 3.55490 R11 2.07657 0.00040 0.00000 0.00041 0.00041 2.07698 R12 2.06577 -0.00052 0.00000 -0.00011 -0.00011 2.06565 R13 2.06722 0.00008 0.00000 0.00012 0.00012 2.06734 R14 2.06750 -0.00033 0.00000 -0.00058 -0.00058 2.06692 R15 2.07179 0.00005 0.00000 0.00007 0.00007 2.07186 R16 2.06635 0.00008 0.00000 -0.00014 -0.00014 2.06620 A1 1.91260 0.00002 0.00000 -0.00076 -0.00076 1.91185 A2 1.96359 0.00101 0.00000 0.00177 0.00177 1.96536 A3 1.95011 -0.00088 0.00000 0.00050 0.00050 1.95061 A4 1.87232 -0.00036 0.00000 -0.00026 -0.00026 1.87207 A5 1.87738 0.00023 0.00000 -0.00047 -0.00047 1.87690 A6 1.88423 -0.00003 0.00000 -0.00091 -0.00091 1.88332 A7 2.00908 0.00143 0.00000 0.00728 0.00703 2.01611 A8 1.84170 0.00412 0.00000 0.03154 0.03150 1.87320 A9 1.96211 -0.00508 0.00000 -0.03644 -0.03630 1.92581 A10 1.89213 -0.00177 0.00000 -0.00118 -0.00159 1.89054 A11 1.89438 0.00136 0.00000 0.00267 0.00250 1.89688 A12 1.85661 -0.00004 0.00000 -0.00277 -0.00246 1.85416 A13 1.93665 0.00268 0.00000 0.01014 0.00989 1.94654 A14 1.99661 0.00256 0.00000 0.00698 0.00690 2.00351 A15 1.85564 -0.00132 0.00000 0.00457 0.00432 1.85995 A16 2.00039 -0.00732 0.00000 -0.03813 -0.03802 1.96238 A17 1.80299 0.00437 0.00000 0.02676 0.02656 1.82955 A18 1.85223 -0.00051 0.00000 -0.00551 -0.00526 1.84698 A19 1.91013 0.00063 0.00000 -0.00091 -0.00091 1.90923 A20 1.93525 -0.00091 0.00000 0.00001 0.00001 1.93526 A21 1.94395 0.00033 0.00000 0.00136 0.00136 1.94530 A22 1.88924 0.00009 0.00000 -0.00036 -0.00036 1.88888 A23 1.88741 -0.00035 0.00000 0.00009 0.00009 1.88750 A24 1.89642 0.00022 0.00000 -0.00023 -0.00023 1.89619 A25 1.94589 -0.00070 0.00000 0.00086 0.00086 1.94675 A26 1.91909 0.00021 0.00000 0.00002 0.00002 1.91912 A27 1.92670 0.00018 0.00000 -0.00139 -0.00139 1.92532 A28 1.89222 0.00024 0.00000 -0.00009 -0.00009 1.89213 A29 1.89049 0.00019 0.00000 0.00006 0.00006 1.89056 A30 1.88805 -0.00011 0.00000 0.00054 0.00054 1.88860 D1 -3.10446 0.00079 0.00000 0.00484 0.00489 -3.09957 D2 1.09335 -0.00070 0.00000 -0.01987 -0.02007 1.07327 D3 -0.92319 -0.00052 0.00000 -0.01677 -0.01661 -0.93981 D4 -1.02317 0.00099 0.00000 0.00514 0.00518 -1.01799 D5 -3.10855 -0.00049 0.00000 -0.01957 -0.01978 -3.12833 D6 1.15809 -0.00031 0.00000 -0.01647 -0.01632 1.14177 D7 1.09967 0.00104 0.00000 0.00561 0.00566 1.10532 D8 -0.98571 -0.00045 0.00000 -0.01910 -0.01931 -1.00502 D9 -3.00225 -0.00027 0.00000 -0.01600 -0.01584 -3.01810 D10 1.74533 -0.00838 0.00000 0.00000 -0.00000 1.74532 D11 -0.55098 -0.00280 0.00000 0.03851 0.03862 -0.51237 D12 -2.58919 -0.00272 0.00000 0.03841 0.03838 -2.55081 D13 -2.48061 -0.00351 0.00000 0.04373 0.04368 -2.43693 D14 1.50627 0.00207 0.00000 0.08224 0.08230 1.58856 D15 -0.53194 0.00215 0.00000 0.08213 0.08206 -0.44988 D16 -0.47080 -0.00378 0.00000 0.04124 0.04126 -0.42954 D17 -2.76711 0.00180 0.00000 0.07975 0.07987 -2.68723 D18 1.47787 0.00187 0.00000 0.07965 0.07964 1.55751 D19 -1.10258 0.00087 0.00000 0.01310 0.01316 -1.08942 D20 0.98034 0.00082 0.00000 0.01209 0.01215 0.99249 D21 3.09454 0.00070 0.00000 0.01272 0.01279 3.10732 D22 1.19178 0.00038 0.00000 -0.00220 -0.00205 1.18973 D23 -3.00849 0.00032 0.00000 -0.00321 -0.00306 -3.01155 D24 -0.89429 0.00020 0.00000 -0.00258 -0.00243 -0.89672 D25 -3.08468 -0.00102 0.00000 -0.01041 -0.01063 -3.09531 D26 -1.00176 -0.00107 0.00000 -0.01143 -0.01164 -1.01340 D27 1.11243 -0.00119 0.00000 -0.01079 -0.01101 1.10143 D28 -0.92822 -0.00011 0.00000 -0.01902 -0.01893 -0.94715 D29 1.17100 -0.00013 0.00000 -0.01855 -0.01846 1.15253 D30 -3.03038 -0.00002 0.00000 -0.01873 -0.01864 -3.04903 D31 3.08982 0.00057 0.00000 -0.00365 -0.00362 3.08620 D32 -1.09414 0.00056 0.00000 -0.00318 -0.00316 -1.09730 D33 0.98766 0.00067 0.00000 -0.00336 -0.00334 0.98432 D34 1.11194 -0.00066 0.00000 -0.01314 -0.01326 1.09869 D35 -3.07202 -0.00067 0.00000 -0.01268 -0.01279 -3.08481 D36 -0.99022 -0.00056 0.00000 -0.01286 -0.01297 -1.00319 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.108121 0.001800 NO RMS Displacement 0.029148 0.001200 NO Predicted change in Energy=-5.498807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361582 -0.706390 0.449204 2 6 0 0.179797 0.432631 1.325614 3 6 0 1.438717 0.088385 2.167738 4 6 0 2.714707 0.614327 1.510002 5 1 0 2.849119 0.127907 0.533617 6 1 0 2.653487 1.693718 1.348667 7 1 0 3.596874 0.401517 2.120990 8 1 0 -1.218286 -0.346610 -0.131343 9 1 0 0.382753 -1.078812 -0.265602 10 1 0 -0.703529 -1.553737 1.050901 11 1 0 -0.621837 0.726539 2.009829 12 1 0 0.397932 1.314382 0.712452 13 6 0 1.555062 -1.378073 2.574886 14 1 0 0.656063 -1.723430 3.093398 15 1 0 1.703617 -2.002560 1.686070 16 1 0 2.411387 -1.520640 3.239625 17 17 0 1.290869 1.056503 3.773881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535759 0.000000 3 C 2.612681 1.553240 0.000000 4 C 3.511857 2.548093 1.528850 0.000000 5 H 3.318401 2.800963 2.158969 1.099089 0.000000 6 H 3.957296 2.776691 2.173393 1.093097 1.776046 7 H 4.437534 3.508562 2.181256 1.093990 1.775881 8 H 1.095635 2.164388 3.540431 4.368735 4.148629 9 H 1.097123 2.204000 2.898025 3.384892 2.859700 10 H 1.094059 2.191207 2.921148 4.073771 3.964444 11 H 2.134612 1.094143 2.162882 3.375640 3.819044 12 H 2.174783 1.095918 2.168908 2.548256 2.729107 13 C 2.939933 2.594355 1.526369 2.539372 2.847690 14 H 3.010272 2.828513 2.179923 3.494319 3.845702 15 H 2.734035 2.895187 2.161996 2.810943 2.679406 16 H 4.017314 3.529688 2.164253 2.764360 3.198718 17 Cl 4.109971 2.760019 1.881172 2.710717 3.713454 6 7 8 9 10 6 H 0.000000 7 H 1.776583 0.000000 8 H 4.619956 5.368283 0.000000 9 H 3.930524 4.268228 1.765635 0.000000 10 H 4.680190 4.843715 1.766304 1.771649 0.000000 11 H 3.478551 4.232673 2.468201 3.073447 2.475051 12 H 2.374067 3.612552 2.466383 2.585381 3.090934 13 C 3.485117 2.746262 4.009868 3.087431 2.730314 14 H 4.325585 3.756241 3.975899 3.431197 2.459488 15 H 3.831261 3.090819 3.818727 2.531209 2.529671 16 H 3.737169 2.520201 5.090805 4.073964 3.807139 17 Cl 2.853845 2.911823 4.849263 4.658504 4.266801 11 12 13 14 15 11 H 0.000000 12 H 1.751764 0.000000 13 C 3.080190 3.472308 0.000000 14 H 2.968080 3.868312 1.093767 0.000000 15 H 3.600075 3.695247 1.096379 1.776473 0.000000 16 H 3.970222 4.298600 1.093388 1.773039 1.773899 17 Cl 2.622823 3.199404 2.726636 2.931563 3.726551 16 17 16 H 0.000000 17 Cl 2.860534 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7322325 1.8670124 1.7537857 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3588666332 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.003584 0.008858 0.003776 Rot= 0.999986 -0.003708 0.002188 -0.003032 Ang= -0.60 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.365864718 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002905704 0.001161598 -0.003921827 2 6 -0.004234232 -0.003628743 0.004687350 3 6 0.000513428 0.006620761 0.001963144 4 6 0.000737085 -0.004276448 -0.002576954 5 1 -0.000035338 0.000037634 0.000048777 6 1 -0.000042565 0.000000080 -0.000033392 7 1 -0.000069392 -0.000016790 0.000024430 8 1 0.000049097 0.000026752 0.000036287 9 1 -0.000012935 0.000091859 0.000038455 10 1 0.000019927 0.000044660 0.000028143 11 1 0.000017456 0.000194095 -0.000046566 12 1 0.000115708 -0.000106934 -0.000065727 13 6 0.000071121 0.000074326 -0.000219553 14 1 0.000008580 -0.000031051 0.000044854 15 1 0.000001956 -0.000012534 -0.000013998 16 1 0.000003568 -0.000045424 0.000021257 17 17 -0.000049169 -0.000133841 -0.000014679 ------------------------------------------------------------------- Cartesian Forces: Max 0.006620761 RMS 0.001725534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004370752 RMS 0.000843301 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 21 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.56D-04 DEPred=-5.50D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.2810D+00 6.1544D-01 Trust test= 1.01D+00 RLast= 2.05D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00356 0.00439 0.01409 0.03632 Eigenvalues --- 0.04477 0.05270 0.05376 0.05510 0.05652 Eigenvalues --- 0.05686 0.05739 0.07164 0.07807 0.08292 Eigenvalues --- 0.11288 0.13362 0.14120 0.14589 0.15091 Eigenvalues --- 0.15304 0.15945 0.16227 0.16421 0.16706 Eigenvalues --- 0.17784 0.18341 0.19315 0.24085 0.27862 Eigenvalues --- 0.30661 0.31191 0.32125 0.33602 0.33975 Eigenvalues --- 0.34082 0.34152 0.34300 0.34494 0.34547 Eigenvalues --- 0.34680 0.34823 0.34831 0.350321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.23772354D-06 EMin= 2.60186321D-03 Quartic linear search produced a step of 0.06260. Iteration 1 RMS(Cart)= 0.00325549 RMS(Int)= 0.00001160 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000836 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90216 0.00015 -0.00007 0.00052 0.00045 2.90261 R2 2.07045 -0.00005 0.00001 -0.00015 -0.00013 2.07032 R3 2.07326 -0.00007 -0.00000 -0.00025 -0.00025 2.07301 R4 2.06747 -0.00003 -0.00001 -0.00012 -0.00012 2.06735 R5 2.93520 0.00002 0.00034 0.00023 0.00058 2.93578 R6 2.06763 0.00001 -0.00005 -0.00012 -0.00016 2.06747 R7 2.07099 -0.00003 0.00000 0.00012 0.00012 2.07111 R8 2.88911 0.00012 -0.00004 0.00074 0.00070 2.88980 R9 2.88442 -0.00002 -0.00000 0.00053 0.00053 2.88495 R10 3.55490 -0.00008 0.00026 -0.00278 -0.00252 3.55238 R11 2.07698 -0.00006 0.00003 -0.00032 -0.00029 2.07669 R12 2.06565 0.00001 -0.00001 0.00010 0.00009 2.06575 R13 2.06734 -0.00004 0.00001 -0.00018 -0.00018 2.06717 R14 2.06692 0.00002 -0.00004 0.00015 0.00011 2.06703 R15 2.07186 0.00002 0.00000 -0.00009 -0.00008 2.07177 R16 2.06620 0.00002 -0.00001 0.00015 0.00014 2.06634 A1 1.91185 -0.00004 -0.00005 -0.00030 -0.00035 1.91150 A2 1.96536 -0.00007 0.00011 -0.00118 -0.00107 1.96429 A3 1.95061 -0.00004 0.00003 0.00016 0.00019 1.95080 A4 1.87207 0.00004 -0.00002 0.00015 0.00013 1.87219 A5 1.87690 0.00005 -0.00003 0.00044 0.00041 1.87731 A6 1.88332 0.00007 -0.00006 0.00082 0.00076 1.88408 A7 2.01611 -0.00017 0.00044 -0.00104 -0.00062 2.01549 A8 1.87320 0.00185 0.00197 0.00083 0.00279 1.87599 A9 1.92581 -0.00168 -0.00227 -0.00001 -0.00228 1.92353 A10 1.89054 0.00006 -0.00010 0.00223 0.00211 1.89264 A11 1.89688 0.00007 0.00016 -0.00186 -0.00172 1.89516 A12 1.85416 -0.00006 -0.00015 0.00004 -0.00009 1.85407 A13 1.94654 0.00065 0.00062 -0.00110 -0.00051 1.94603 A14 2.00351 0.00009 0.00043 -0.00104 -0.00062 2.00289 A15 1.85995 0.00005 0.00027 0.00144 0.00170 1.86165 A16 1.96238 -0.00200 -0.00238 -0.00050 -0.00287 1.95950 A17 1.82955 0.00152 0.00166 0.00085 0.00250 1.83204 A18 1.84698 -0.00008 -0.00033 0.00081 0.00050 1.84747 A19 1.90923 -0.00001 -0.00006 -0.00049 -0.00054 1.90868 A20 1.93526 -0.00002 0.00000 0.00017 0.00017 1.93543 A21 1.94530 -0.00008 0.00008 -0.00071 -0.00063 1.94468 A22 1.88888 0.00000 -0.00002 -0.00006 -0.00008 1.88880 A23 1.88750 0.00005 0.00001 0.00064 0.00065 1.88815 A24 1.89619 0.00006 -0.00001 0.00048 0.00047 1.89666 A25 1.94675 0.00004 0.00005 0.00051 0.00056 1.94731 A26 1.91912 -0.00001 0.00000 -0.00007 -0.00007 1.91905 A27 1.92532 0.00005 -0.00009 0.00021 0.00013 1.92544 A28 1.89213 -0.00001 -0.00001 0.00005 0.00005 1.89218 A29 1.89056 -0.00005 0.00000 -0.00066 -0.00065 1.88990 A30 1.88860 -0.00002 0.00003 -0.00008 -0.00004 1.88855 D1 -3.09957 0.00093 0.00031 0.00118 0.00149 -3.09808 D2 1.07327 -0.00042 -0.00126 -0.00162 -0.00289 1.07038 D3 -0.93981 -0.00050 -0.00104 -0.00213 -0.00315 -0.94296 D4 -1.01799 0.00090 0.00032 0.00041 0.00074 -1.01725 D5 -3.12833 -0.00044 -0.00124 -0.00240 -0.00365 -3.13198 D6 1.14177 -0.00052 -0.00102 -0.00290 -0.00391 1.13787 D7 1.10532 0.00092 0.00035 0.00073 0.00109 1.10641 D8 -1.00502 -0.00042 -0.00121 -0.00207 -0.00330 -1.00831 D9 -3.01810 -0.00051 -0.00099 -0.00258 -0.00356 -3.02165 D10 1.74532 -0.00437 -0.00000 0.00000 0.00000 1.74533 D11 -0.51237 -0.00223 0.00242 0.00264 0.00507 -0.50730 D12 -2.55081 -0.00221 0.00240 0.00126 0.00367 -2.54715 D13 -2.43693 -0.00205 0.00273 0.00204 0.00478 -2.43215 D14 1.58856 0.00010 0.00515 0.00469 0.00984 1.59841 D15 -0.44988 0.00011 0.00514 0.00331 0.00844 -0.44144 D16 -0.42954 -0.00205 0.00258 0.00230 0.00488 -0.42466 D17 -2.68723 0.00009 0.00500 0.00494 0.00995 -2.67728 D18 1.55751 0.00010 0.00499 0.00356 0.00855 1.56606 D19 -1.08942 0.00076 0.00082 -0.00000 0.00083 -1.08859 D20 0.99249 0.00074 0.00076 -0.00028 0.00049 0.99298 D21 3.10732 0.00075 0.00080 -0.00003 0.00077 3.10809 D22 1.18973 -0.00029 -0.00013 -0.00285 -0.00297 1.18676 D23 -3.01155 -0.00030 -0.00019 -0.00313 -0.00331 -3.01486 D24 -0.89672 -0.00029 -0.00015 -0.00288 -0.00303 -0.89974 D25 -3.09531 -0.00046 -0.00067 -0.00164 -0.00232 -3.09764 D26 -1.01340 -0.00048 -0.00073 -0.00192 -0.00266 -1.01607 D27 1.10143 -0.00047 -0.00069 -0.00168 -0.00238 1.09905 D28 -0.94715 -0.00031 -0.00119 -0.00277 -0.00395 -0.95111 D29 1.15253 -0.00031 -0.00116 -0.00242 -0.00357 1.14896 D30 -3.04903 -0.00031 -0.00117 -0.00242 -0.00358 -3.05261 D31 3.08620 0.00053 -0.00023 0.00020 -0.00003 3.08617 D32 -1.09730 0.00054 -0.00020 0.00055 0.00035 -1.09695 D33 0.98432 0.00054 -0.00021 0.00055 0.00034 0.98466 D34 1.09869 -0.00025 -0.00083 -0.00103 -0.00187 1.09682 D35 -3.08481 -0.00024 -0.00080 -0.00068 -0.00149 -3.08630 D36 -1.00319 -0.00024 -0.00081 -0.00068 -0.00150 -1.00469 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.013994 0.001800 NO RMS Displacement 0.003257 0.001200 NO Predicted change in Energy=-4.380244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361805 -0.707354 0.451213 2 6 0 0.179018 0.433534 1.325952 3 6 0 1.437528 0.089934 2.169513 4 6 0 2.714045 0.614622 1.510942 5 1 0 2.847507 0.126962 0.535220 6 1 0 2.653470 1.693889 1.348206 7 1 0 3.595692 0.401625 2.122449 8 1 0 -1.217013 -0.347944 -0.131628 9 1 0 0.383988 -1.080859 -0.261300 10 1 0 -0.705277 -1.553125 1.054137 11 1 0 -0.622715 0.733944 2.007082 12 1 0 0.401357 1.311308 0.708490 13 6 0 1.555712 -1.377738 2.572785 14 1 0 0.658183 -1.725610 3.092287 15 1 0 1.703317 -1.999744 1.682126 16 1 0 2.413260 -1.521476 3.235816 17 17 0 1.288881 1.053689 3.776642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535996 0.000000 3 C 2.612628 1.553545 0.000000 4 C 3.511623 2.548210 1.529218 0.000000 5 H 3.317050 2.800013 2.158778 1.098934 0.000000 6 H 3.957581 2.777031 2.173875 1.093147 1.775910 7 H 4.436738 3.508430 2.181063 1.093897 1.776095 8 H 1.095564 2.164290 3.540279 4.367813 4.146148 9 H 1.096991 2.203354 2.896473 3.382996 2.856956 10 H 1.093993 2.191501 2.921528 4.074256 3.964119 11 H 2.136853 1.094057 2.164656 3.375554 3.818016 12 H 2.173385 1.095984 2.167946 2.545157 2.723297 13 C 2.937236 2.594337 1.526650 2.537468 2.843330 14 H 3.008736 2.830448 2.180617 3.493409 3.842362 15 H 2.729496 2.893301 2.162162 2.808163 2.673469 16 H 4.014697 3.530082 2.164647 2.761988 3.193608 17 Cl 4.109077 2.760846 1.879836 2.712429 3.714156 6 7 8 9 10 6 H 0.000000 7 H 1.776846 0.000000 8 H 4.619484 5.367015 0.000000 9 H 3.929413 4.265566 1.765555 0.000000 10 H 4.680894 4.843622 1.766458 1.771979 0.000000 11 H 3.476925 4.233049 2.469363 3.074495 2.479034 12 H 2.372260 3.609789 2.465368 2.581329 3.090160 13 C 3.484187 2.744167 4.007784 3.081089 2.729309 14 H 4.326195 3.754287 3.975921 3.425993 2.458217 15 H 3.828475 3.088938 3.813985 2.522277 2.528867 16 H 3.736221 2.517151 5.088786 4.067174 3.806047 17 Cl 2.858192 2.912545 4.849604 4.656190 4.264291 11 12 13 14 15 11 H 0.000000 12 H 1.751689 0.000000 13 C 3.086223 3.469741 0.000000 14 H 2.977881 3.869278 1.093826 0.000000 15 H 3.604036 3.688649 1.096335 1.776516 0.000000 16 H 3.976663 4.296486 1.093462 1.772728 1.773897 17 Cl 2.624458 3.204313 2.726226 2.930976 3.725883 16 17 16 H 0.000000 17 Cl 2.861502 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7320716 1.8677992 1.7537796 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3740839742 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000981 0.001518 0.001533 Rot= 1.000000 -0.000452 0.000033 -0.000256 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365869154 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002772979 0.001384345 -0.003617431 2 6 -0.003816069 -0.003430919 0.004238890 3 6 0.000609212 0.006018074 0.001676365 4 6 0.000439563 -0.004004612 -0.002310939 5 1 0.000002864 0.000008291 0.000003638 6 1 -0.000007178 0.000006612 0.000003074 7 1 0.000010256 -0.000001901 0.000002668 8 1 -0.000002262 0.000005493 0.000007063 9 1 -0.000006710 0.000015785 0.000010410 10 1 0.000003603 -0.000006662 0.000002318 11 1 -0.000004905 0.000008323 0.000011491 12 1 -0.000000481 -0.000012260 0.000005427 13 6 -0.000003625 0.000041448 0.000003839 14 1 0.000001977 -0.000000506 -0.000002429 15 1 0.000010825 -0.000016788 0.000005615 16 1 -0.000003963 -0.000008636 -0.000009738 17 17 -0.000006085 -0.000006085 -0.000030262 ------------------------------------------------------------------- Cartesian Forces: Max 0.006018074 RMS 0.001584033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004099246 RMS 0.000788850 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 21 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.44D-06 DEPred=-4.38D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 1.2810D+00 7.6464D-02 Trust test= 1.01D+00 RLast= 2.55D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00259 0.00353 0.00439 0.01400 0.03638 Eigenvalues --- 0.04477 0.05273 0.05378 0.05510 0.05652 Eigenvalues --- 0.05687 0.05742 0.07176 0.07811 0.08293 Eigenvalues --- 0.11325 0.13415 0.14113 0.14548 0.15092 Eigenvalues --- 0.15277 0.15974 0.16230 0.16423 0.16706 Eigenvalues --- 0.17785 0.18298 0.19311 0.24150 0.27901 Eigenvalues --- 0.30681 0.31166 0.32132 0.33602 0.33975 Eigenvalues --- 0.34077 0.34149 0.34304 0.34481 0.34555 Eigenvalues --- 0.34676 0.34806 0.34828 0.350321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.55729723D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02332 -0.02332 Iteration 1 RMS(Cart)= 0.00055751 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90261 0.00003 0.00001 0.00005 0.00006 2.90267 R2 2.07032 0.00000 -0.00000 0.00001 0.00000 2.07032 R3 2.07301 -0.00002 -0.00001 -0.00004 -0.00005 2.07297 R4 2.06735 0.00000 -0.00000 0.00003 0.00002 2.06737 R5 2.93578 0.00005 0.00001 0.00022 0.00024 2.93601 R6 2.06747 0.00001 -0.00000 0.00004 0.00003 2.06750 R7 2.07111 -0.00001 0.00000 -0.00003 -0.00003 2.07108 R8 2.88980 -0.00001 0.00002 -0.00004 -0.00003 2.88978 R9 2.88495 -0.00001 0.00001 -0.00005 -0.00004 2.88491 R10 3.55238 -0.00003 -0.00006 -0.00016 -0.00022 3.55216 R11 2.07669 -0.00001 -0.00001 -0.00001 -0.00001 2.07667 R12 2.06575 0.00001 0.00000 0.00001 0.00001 2.06576 R13 2.06717 0.00001 -0.00000 0.00004 0.00004 2.06720 R14 2.06703 -0.00000 0.00000 -0.00001 -0.00001 2.06702 R15 2.07177 0.00001 -0.00000 0.00002 0.00002 2.07179 R16 2.06634 -0.00001 0.00000 -0.00002 -0.00002 2.06632 A1 1.91150 -0.00001 -0.00001 -0.00008 -0.00009 1.91141 A2 1.96429 -0.00001 -0.00002 -0.00006 -0.00009 1.96420 A3 1.95080 0.00001 0.00000 0.00008 0.00008 1.95088 A4 1.87219 0.00001 0.00000 0.00004 0.00004 1.87224 A5 1.87731 0.00000 0.00001 0.00001 0.00002 1.87734 A6 1.88408 0.00001 0.00002 0.00001 0.00003 1.88411 A7 2.01549 0.00005 -0.00001 0.00018 0.00016 2.01565 A8 1.87599 0.00167 0.00007 0.00003 0.00010 1.87609 A9 1.92353 -0.00168 -0.00005 -0.00001 -0.00007 1.92347 A10 1.89264 -0.00006 0.00005 -0.00018 -0.00013 1.89251 A11 1.89516 0.00006 -0.00004 -0.00001 -0.00005 1.89511 A12 1.85407 -0.00002 -0.00000 -0.00002 -0.00002 1.85404 A13 1.94603 0.00055 -0.00001 -0.00006 -0.00007 1.94596 A14 2.00289 0.00011 -0.00001 0.00005 0.00003 2.00292 A15 1.86165 0.00003 0.00004 -0.00016 -0.00012 1.86153 A16 1.95950 -0.00179 -0.00007 0.00011 0.00004 1.95955 A17 1.83204 0.00138 0.00006 -0.00002 0.00004 1.83209 A18 1.84747 -0.00009 0.00001 0.00006 0.00007 1.84755 A19 1.90868 0.00001 -0.00001 0.00007 0.00006 1.90874 A20 1.93543 -0.00001 0.00000 -0.00011 -0.00010 1.93533 A21 1.94468 0.00001 -0.00001 0.00007 0.00005 1.94473 A22 1.88880 0.00000 -0.00000 -0.00001 -0.00001 1.88879 A23 1.88815 -0.00001 0.00002 -0.00002 -0.00000 1.88814 A24 1.89666 0.00000 0.00001 -0.00000 0.00001 1.89666 A25 1.94731 -0.00000 0.00001 -0.00001 -0.00000 1.94731 A26 1.91905 0.00002 -0.00000 0.00015 0.00015 1.91920 A27 1.92544 0.00001 0.00000 0.00004 0.00005 1.92549 A28 1.89218 -0.00001 0.00000 -0.00002 -0.00002 1.89216 A29 1.88990 -0.00000 -0.00002 -0.00001 -0.00003 1.88988 A30 1.88855 -0.00002 -0.00000 -0.00015 -0.00015 1.88840 D1 -3.09808 0.00082 0.00003 -0.00142 -0.00139 -3.09947 D2 1.07038 -0.00039 -0.00007 -0.00132 -0.00139 1.06899 D3 -0.94296 -0.00043 -0.00007 -0.00131 -0.00138 -0.94435 D4 -1.01725 0.00081 0.00002 -0.00146 -0.00145 -1.01870 D5 -3.13198 -0.00040 -0.00009 -0.00137 -0.00145 -3.13343 D6 1.13787 -0.00043 -0.00009 -0.00135 -0.00144 1.13642 D7 1.10641 0.00081 0.00003 -0.00143 -0.00141 1.10500 D8 -1.00831 -0.00039 -0.00008 -0.00134 -0.00141 -1.00972 D9 -3.02165 -0.00043 -0.00008 -0.00132 -0.00141 -3.02306 D10 1.74533 -0.00410 0.00000 0.00000 -0.00000 1.74532 D11 -0.50730 -0.00218 0.00012 -0.00015 -0.00003 -0.50732 D12 -2.54715 -0.00216 0.00009 -0.00014 -0.00005 -2.54720 D13 -2.43215 -0.00194 0.00011 0.00002 0.00013 -2.43202 D14 1.59841 -0.00003 0.00023 -0.00012 0.00011 1.59851 D15 -0.44144 -0.00001 0.00020 -0.00012 0.00008 -0.44136 D16 -0.42466 -0.00196 0.00011 -0.00011 0.00001 -0.42465 D17 -2.67728 -0.00005 0.00023 -0.00025 -0.00002 -2.67730 D18 1.56606 -0.00003 0.00020 -0.00024 -0.00004 1.56601 D19 -1.08859 0.00066 0.00002 0.00046 0.00048 -1.08811 D20 0.99298 0.00066 0.00001 0.00043 0.00044 0.99342 D21 3.10809 0.00066 0.00002 0.00040 0.00041 3.10851 D22 1.18676 -0.00024 -0.00007 0.00057 0.00050 1.18726 D23 -3.01486 -0.00024 -0.00008 0.00054 0.00046 -3.01440 D24 -0.89974 -0.00025 -0.00007 0.00050 0.00043 -0.89931 D25 -3.09764 -0.00041 -0.00005 0.00068 0.00063 -3.09701 D26 -1.01607 -0.00041 -0.00006 0.00065 0.00059 -1.01548 D27 1.09905 -0.00041 -0.00006 0.00062 0.00056 1.09961 D28 -0.95111 -0.00027 -0.00009 0.00034 0.00024 -0.95086 D29 1.14896 -0.00026 -0.00008 0.00040 0.00031 1.14928 D30 -3.05261 -0.00027 -0.00008 0.00033 0.00025 -3.05237 D31 3.08617 0.00049 -0.00000 0.00028 0.00027 3.08644 D32 -1.09695 0.00049 0.00001 0.00034 0.00034 -1.09660 D33 0.98466 0.00049 0.00001 0.00027 0.00028 0.98494 D34 1.09682 -0.00022 -0.00004 0.00021 0.00016 1.09698 D35 -3.08630 -0.00022 -0.00003 0.00027 0.00023 -3.08606 D36 -1.00469 -0.00022 -0.00004 0.00020 0.00017 -1.00452 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002082 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-6.020606D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361911 -0.707344 0.451024 2 6 0 0.179067 0.433483 1.325800 3 6 0 1.437594 0.089895 2.169569 4 6 0 2.714116 0.614511 1.510984 5 1 0 2.847398 0.127152 0.535096 6 1 0 2.653622 1.693841 1.348584 7 1 0 3.595845 0.401231 2.122310 8 1 0 -1.217917 -0.348105 -0.130754 9 1 0 0.383440 -1.079916 -0.262402 10 1 0 -0.704255 -1.553689 1.053806 11 1 0 -0.622598 0.734099 2.006949 12 1 0 0.401538 1.311174 0.708296 13 6 0 1.555716 -1.377709 2.573039 14 1 0 0.658044 -1.725557 3.092302 15 1 0 1.703702 -1.999938 1.682589 16 1 0 2.413044 -1.521381 3.236352 17 17 0 1.288703 1.053907 3.776387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536026 0.000000 3 C 2.612892 1.553670 0.000000 4 C 3.511803 2.548242 1.529204 0.000000 5 H 3.317095 2.799829 2.158805 1.098927 0.000000 6 H 3.957871 2.777128 2.173795 1.093155 1.775901 7 H 4.436887 3.508538 2.181103 1.093916 1.776102 8 H 1.095566 2.164254 3.540490 4.368389 4.146808 9 H 1.096966 2.203300 2.897272 3.383494 2.857291 10 H 1.094005 2.191596 2.921269 4.073741 3.963399 11 H 2.136964 1.094075 2.164679 3.375491 3.817801 12 H 2.173351 1.095967 2.168007 2.545126 2.722892 13 C 2.937623 2.594453 1.526631 2.537478 2.843636 14 H 3.008889 2.830442 2.180596 3.493410 3.842539 15 H 2.730258 2.893674 2.162259 2.808154 2.673817 16 H 4.015107 3.530206 2.164656 2.762168 3.194230 17 Cl 4.109083 2.760723 1.879721 2.712365 3.714077 6 7 8 9 10 6 H 0.000000 7 H 1.776873 0.000000 8 H 4.620260 5.367505 0.000000 9 H 3.929724 4.266169 1.765566 0.000000 10 H 4.680671 4.842961 1.766484 1.771988 0.000000 11 H 3.476804 4.233127 2.468875 3.074527 2.479743 12 H 2.372401 3.609851 2.465734 2.580677 3.090242 13 C 3.484122 2.744068 4.007945 3.082635 2.728829 14 H 4.326103 3.754302 3.975512 3.427287 2.457817 15 H 3.828565 3.088555 3.814790 2.524385 2.528391 16 H 3.736201 2.517249 5.088993 4.068840 3.805536 17 Cl 2.857752 2.912879 4.849178 4.656663 4.264256 11 12 13 14 15 11 H 0.000000 12 H 1.751675 0.000000 13 C 3.086299 3.469796 0.000000 14 H 2.977909 3.869239 1.093821 0.000000 15 H 3.604419 3.688948 1.096345 1.776506 0.000000 16 H 3.976649 4.296578 1.093451 1.772699 1.773799 17 Cl 2.624168 3.204126 2.726187 2.931062 3.725880 16 17 16 H 0.000000 17 Cl 2.861448 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7317894 1.8678161 1.7537636 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3727519884 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000139 -0.000229 -0.000225 Rot= 1.000000 0.000043 0.000027 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365869206 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002778738 0.001400986 -0.003583864 2 6 -0.003801492 -0.003450956 0.004271941 3 6 0.000568215 0.006017955 0.001616768 4 6 0.000452264 -0.003989178 -0.002305789 5 1 0.000001448 0.000001315 0.000002940 6 1 0.000000183 0.000001526 -0.000000547 7 1 -0.000000242 0.000002582 0.000000066 8 1 0.000002220 0.000001714 0.000002086 9 1 0.000003646 0.000001095 0.000003304 10 1 0.000000851 0.000005189 -0.000000340 11 1 -0.000002641 -0.000005231 -0.000000812 12 1 0.000000197 -0.000002153 0.000000347 13 6 -0.000004867 0.000020011 0.000001140 14 1 -0.000001615 -0.000001630 -0.000000026 15 1 0.000000229 -0.000002043 -0.000004149 16 1 0.000002083 -0.000000049 -0.000000338 17 17 0.000000782 -0.000001135 -0.000002725 ------------------------------------------------------------------- Cartesian Forces: Max 0.006017955 RMS 0.001582540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004097203 RMS 0.000788399 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 21 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.20D-08 DEPred=-6.02D-08 R= 8.64D-01 Trust test= 8.64D-01 RLast= 4.61D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00318 0.00351 0.00440 0.01401 0.03631 Eigenvalues --- 0.04490 0.05267 0.05379 0.05518 0.05653 Eigenvalues --- 0.05680 0.05741 0.07051 0.07840 0.08294 Eigenvalues --- 0.11452 0.13400 0.13831 0.14437 0.15017 Eigenvalues --- 0.15160 0.15760 0.16226 0.16420 0.16748 Eigenvalues --- 0.17784 0.18400 0.19231 0.24253 0.27956 Eigenvalues --- 0.30457 0.30983 0.32167 0.33602 0.33996 Eigenvalues --- 0.34071 0.34139 0.34320 0.34409 0.34629 Eigenvalues --- 0.34652 0.34750 0.34831 0.350321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.38573463D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78183 0.21866 -0.00049 Iteration 1 RMS(Cart)= 0.00012611 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90267 0.00001 -0.00001 0.00005 0.00004 2.90271 R2 2.07032 -0.00000 -0.00000 -0.00000 -0.00000 2.07031 R3 2.07297 -0.00000 0.00001 -0.00001 -0.00000 2.07296 R4 2.06737 -0.00000 -0.00001 -0.00001 -0.00001 2.06735 R5 2.93601 -0.00000 -0.00005 0.00005 -0.00001 2.93601 R6 2.06750 0.00000 -0.00001 0.00001 0.00000 2.06751 R7 2.07108 -0.00000 0.00001 -0.00002 -0.00001 2.07107 R8 2.88978 0.00000 0.00001 0.00001 0.00002 2.88980 R9 2.88491 -0.00002 0.00001 -0.00006 -0.00005 2.88486 R10 3.55216 -0.00000 0.00005 -0.00007 -0.00002 3.55214 R11 2.07667 -0.00000 0.00000 -0.00001 -0.00001 2.07666 R12 2.06576 0.00000 -0.00000 0.00001 0.00000 2.06577 R13 2.06720 -0.00000 -0.00001 0.00001 -0.00000 2.06720 R14 2.06702 0.00000 0.00000 0.00000 0.00000 2.06703 R15 2.07179 0.00000 -0.00000 0.00002 0.00001 2.07180 R16 2.06632 0.00000 0.00000 -0.00000 0.00000 2.06633 A1 1.91141 -0.00000 0.00002 -0.00005 -0.00003 1.91139 A2 1.96420 -0.00000 0.00002 -0.00004 -0.00002 1.96418 A3 1.95088 -0.00000 -0.00002 -0.00001 -0.00003 1.95086 A4 1.87224 0.00000 -0.00001 0.00004 0.00003 1.87227 A5 1.87734 0.00000 -0.00000 0.00002 0.00002 1.87735 A6 1.88411 0.00000 -0.00001 0.00004 0.00003 1.88414 A7 2.01565 0.00002 -0.00004 0.00001 -0.00002 2.01563 A8 1.87609 0.00167 -0.00002 -0.00001 -0.00003 1.87606 A9 1.92347 -0.00166 0.00001 0.00000 0.00002 1.92348 A10 1.89251 -0.00004 0.00003 -0.00002 0.00001 1.89252 A11 1.89511 0.00007 0.00001 -0.00001 0.00000 1.89512 A12 1.85404 -0.00002 0.00000 0.00003 0.00003 1.85407 A13 1.94596 0.00056 0.00001 -0.00003 -0.00002 1.94595 A14 2.00292 0.00010 -0.00001 -0.00001 -0.00002 2.00290 A15 1.86153 0.00004 0.00003 -0.00002 0.00001 1.86154 A16 1.95955 -0.00178 -0.00001 0.00004 0.00003 1.95958 A17 1.83209 0.00138 -0.00001 -0.00001 -0.00002 1.83207 A18 1.84755 -0.00009 -0.00002 0.00003 0.00001 1.84756 A19 1.90874 0.00000 -0.00001 0.00003 0.00002 1.90876 A20 1.93533 0.00000 0.00002 -0.00002 -0.00000 1.93533 A21 1.94473 0.00000 -0.00001 0.00001 -0.00000 1.94473 A22 1.88879 -0.00000 0.00000 -0.00000 0.00000 1.88879 A23 1.88814 -0.00000 0.00000 -0.00001 -0.00001 1.88814 A24 1.89666 -0.00000 -0.00000 -0.00001 -0.00001 1.89666 A25 1.94731 0.00000 0.00000 0.00001 0.00001 1.94732 A26 1.91920 -0.00000 -0.00003 0.00002 -0.00001 1.91919 A27 1.92549 0.00000 -0.00001 0.00003 0.00002 1.92551 A28 1.89216 -0.00000 0.00000 -0.00002 -0.00001 1.89214 A29 1.88988 0.00000 0.00001 0.00000 0.00001 1.88988 A30 1.88840 0.00000 0.00003 -0.00004 -0.00001 1.88839 D1 -3.09947 0.00082 0.00030 -0.00003 0.00027 -3.09919 D2 1.06899 -0.00039 0.00030 -0.00001 0.00030 1.06929 D3 -0.94435 -0.00043 0.00030 -0.00003 0.00027 -0.94407 D4 -1.01870 0.00082 0.00032 -0.00003 0.00028 -1.01842 D5 -3.13343 -0.00039 0.00031 -0.00001 0.00030 -3.13313 D6 1.13642 -0.00043 0.00031 -0.00004 0.00028 1.13670 D7 1.10500 0.00082 0.00031 -0.00002 0.00028 1.10529 D8 -1.00972 -0.00039 0.00031 0.00000 0.00031 -1.00942 D9 -3.02306 -0.00043 0.00030 -0.00002 0.00028 -3.02278 D10 1.74532 -0.00410 0.00000 0.00000 -0.00000 1.74532 D11 -0.50732 -0.00218 0.00001 -0.00002 -0.00001 -0.50734 D12 -2.54720 -0.00216 0.00001 -0.00004 -0.00002 -2.54722 D13 -2.43202 -0.00195 -0.00003 -0.00002 -0.00005 -2.43207 D14 1.59851 -0.00003 -0.00002 -0.00004 -0.00006 1.59845 D15 -0.44136 -0.00001 -0.00001 -0.00006 -0.00007 -0.44143 D16 -0.42465 -0.00196 0.00000 -0.00001 -0.00001 -0.42465 D17 -2.67730 -0.00004 0.00001 -0.00003 -0.00002 -2.67732 D18 1.56601 -0.00002 0.00001 -0.00004 -0.00003 1.56598 D19 -1.08811 0.00067 -0.00010 -0.00006 -0.00016 -1.08827 D20 0.99342 0.00067 -0.00010 -0.00005 -0.00015 0.99327 D21 3.10851 0.00067 -0.00009 -0.00007 -0.00016 3.10834 D22 1.18726 -0.00025 -0.00011 -0.00007 -0.00018 1.18708 D23 -3.01440 -0.00025 -0.00010 -0.00006 -0.00016 -3.01456 D24 -0.89931 -0.00025 -0.00010 -0.00008 -0.00018 -0.89949 D25 -3.09701 -0.00042 -0.00014 -0.00002 -0.00015 -3.09716 D26 -1.01548 -0.00042 -0.00013 -0.00001 -0.00014 -1.01562 D27 1.09961 -0.00042 -0.00012 -0.00003 -0.00015 1.09945 D28 -0.95086 -0.00027 -0.00006 -0.00005 -0.00010 -0.95097 D29 1.14928 -0.00027 -0.00007 -0.00005 -0.00012 1.14916 D30 -3.05237 -0.00027 -0.00006 -0.00007 -0.00013 -3.05249 D31 3.08644 0.00049 -0.00006 -0.00003 -0.00009 3.08635 D32 -1.09660 0.00049 -0.00008 -0.00003 -0.00011 -1.09671 D33 0.98494 0.00049 -0.00006 -0.00005 -0.00012 0.98482 D34 1.09698 -0.00022 -0.00004 -0.00006 -0.00009 1.09689 D35 -3.08606 -0.00022 -0.00005 -0.00006 -0.00011 -3.08617 D36 -1.00452 -0.00022 -0.00004 -0.00008 -0.00012 -1.00464 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-7.832137D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.097 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5537 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,12) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5266 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8797 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0989 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0963 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.5159 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.5405 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7773 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2714 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5634 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9515 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4884 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.492 -DE/DX = 0.0017 ! ! A9 A(1,2,12) 110.2066 -DE/DX = -0.0017 ! ! A10 A(3,2,11) 108.4328 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.5821 -DE/DX = 0.0001 ! ! A12 A(11,2,12) 106.2289 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4956 -DE/DX = 0.0006 ! ! A14 A(2,3,13) 114.7589 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 106.658 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.2738 -DE/DX = -0.0018 ! ! A17 A(4,3,17) 104.9708 -DE/DX = 0.0014 ! ! A18 A(13,3,17) 105.8566 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.363 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8862 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4247 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2197 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.1827 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6708 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.5727 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9618 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.3223 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.4126 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2819 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1975 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.5864 -DE/DX = 0.0008 ! ! D2 D(8,1,2,11) 61.2486 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -54.107 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -58.3672 -DE/DX = 0.0008 ! ! D5 D(9,1,2,11) -179.5322 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 65.1122 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 63.3121 -DE/DX = 0.0008 ! ! D8 D(10,1,2,11) -57.8529 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -173.2085 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) 99.9998 -DE/DX = -0.0041 ! ! D11 D(1,2,3,13) -29.0675 -DE/DX = -0.0022 ! ! D12 D(1,2,3,17) -145.9438 -DE/DX = -0.0022 ! ! D13 D(11,2,3,4) -139.3446 -DE/DX = -0.002 ! ! D14 D(11,2,3,13) 91.5882 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -25.2881 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -24.3306 -DE/DX = -0.002 ! ! D17 D(12,2,3,13) -153.3978 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 89.7259 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.3441 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) 56.9186 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 178.1042 -DE/DX = 0.0007 ! ! D22 D(13,3,4,5) 68.025 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -172.7123 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -51.5266 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -177.4455 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -58.1827 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 63.0029 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -54.4805 -DE/DX = -0.0003 ! ! D29 D(2,3,13,15) 65.8487 -DE/DX = -0.0003 ! ! D30 D(2,3,13,16) -174.8877 -DE/DX = -0.0003 ! ! D31 D(4,3,13,14) 176.8401 -DE/DX = 0.0005 ! ! D32 D(4,3,13,15) -62.8308 -DE/DX = 0.0005 ! ! D33 D(4,3,13,16) 56.4329 -DE/DX = 0.0005 ! ! D34 D(17,3,13,14) 62.8524 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -176.8184 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -57.5548 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01163549 RMS(Int)= 0.00789327 Iteration 2 RMS(Cart)= 0.00008508 RMS(Int)= 0.00789308 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00789308 Iteration 1 RMS(Cart)= 0.00780429 RMS(Int)= 0.00529591 Iteration 2 RMS(Cart)= 0.00523681 RMS(Int)= 0.00585114 Iteration 3 RMS(Cart)= 0.00351477 RMS(Int)= 0.00673286 Iteration 4 RMS(Cart)= 0.00235938 RMS(Int)= 0.00747709 Iteration 5 RMS(Cart)= 0.00158399 RMS(Int)= 0.00802595 Iteration 6 RMS(Cart)= 0.00106352 RMS(Int)= 0.00841214 Iteration 7 RMS(Cart)= 0.00071410 RMS(Int)= 0.00867830 Iteration 8 RMS(Cart)= 0.00047951 RMS(Int)= 0.00885983 Iteration 9 RMS(Cart)= 0.00032199 RMS(Int)= 0.00898290 Iteration 10 RMS(Cart)= 0.00021622 RMS(Int)= 0.00906606 Iteration 11 RMS(Cart)= 0.00014519 RMS(Int)= 0.00912212 Iteration 12 RMS(Cart)= 0.00009750 RMS(Int)= 0.00915987 Iteration 13 RMS(Cart)= 0.00006548 RMS(Int)= 0.00918526 Iteration 14 RMS(Cart)= 0.00004397 RMS(Int)= 0.00920233 Iteration 15 RMS(Cart)= 0.00002953 RMS(Int)= 0.00921380 Iteration 16 RMS(Cart)= 0.00001983 RMS(Int)= 0.00922151 Iteration 17 RMS(Cart)= 0.00001332 RMS(Int)= 0.00922669 Iteration 18 RMS(Cart)= 0.00000894 RMS(Int)= 0.00923017 Iteration 19 RMS(Cart)= 0.00000600 RMS(Int)= 0.00923250 Iteration 20 RMS(Cart)= 0.00000403 RMS(Int)= 0.00923407 Iteration 21 RMS(Cart)= 0.00000271 RMS(Int)= 0.00923513 Iteration 22 RMS(Cart)= 0.00000182 RMS(Int)= 0.00923583 Iteration 23 RMS(Cart)= 0.00000122 RMS(Int)= 0.00923631 Iteration 24 RMS(Cart)= 0.00000082 RMS(Int)= 0.00923663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378512 -0.720349 0.469832 2 6 0 0.204350 0.432931 1.300493 3 6 0 1.451799 0.075625 2.154965 4 6 0 2.723405 0.643617 1.523197 5 1 0 2.880237 0.179441 0.539491 6 1 0 2.639100 1.724333 1.381689 7 1 0 3.602475 0.438919 2.141256 8 1 0 -1.233576 -0.357306 -0.110966 9 1 0 0.346496 -1.134307 -0.241870 10 1 0 -0.733463 -1.538286 1.103858 11 1 0 -0.600251 0.742560 1.974114 12 1 0 0.443440 1.307784 0.685165 13 6 0 1.547602 -1.394005 2.556926 14 1 0 0.638609 -1.732823 3.062317 15 1 0 1.701569 -2.016054 1.667354 16 1 0 2.393535 -1.548645 3.232323 17 17 0 1.298334 1.042223 3.759786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536159 0.000000 3 C 2.612142 1.553679 0.000000 4 C 3.548503 2.537642 1.529290 0.000000 5 H 3.381408 2.793520 2.158928 1.098969 0.000000 6 H 3.989228 2.757231 2.173909 1.093197 1.775989 7 H 4.470551 3.500596 2.181187 1.093920 1.776122 8 H 1.095564 2.164329 3.540213 4.396593 4.199362 9 H 1.097049 2.203480 2.903523 3.453428 2.959104 10 H 1.094075 2.191770 2.912885 4.109316 4.040782 11 H 2.110009 1.094083 2.165276 3.355564 3.806448 12 H 2.198931 1.095974 2.166868 2.518265 2.689304 13 C 2.918851 2.592421 1.526617 2.569632 2.884734 14 H 2.963211 2.825438 2.180608 3.516068 3.878956 15 H 2.727572 2.893749 2.162237 2.852855 2.735239 16 H 4.000209 3.528617 2.164675 2.799274 3.236434 17 Cl 4.091733 2.759739 1.879712 2.681799 3.690137 6 7 8 9 10 6 H 0.000000 7 H 1.776886 0.000000 8 H 4.643152 5.393873 0.000000 9 H 4.007967 4.330788 1.765643 0.000000 10 H 4.700644 4.877078 1.766530 1.772144 0.000000 11 H 3.436313 4.216995 2.440976 3.054430 2.444861 12 H 2.340851 3.585336 2.493738 2.613924 3.108137 13 C 3.506648 2.784761 3.990908 3.056690 2.708409 14 H 4.333406 3.788050 3.932792 3.370638 2.399164 15 H 3.866661 3.140847 3.811685 2.501767 2.544635 16 H 3.767961 2.569509 5.074722 4.053647 3.782668 17 Cl 2.813943 2.879702 4.832388 4.653657 4.223882 11 12 13 14 15 11 H 0.000000 12 H 1.752187 0.000000 13 C 3.085101 3.467322 0.000000 14 H 2.974304 3.864484 1.093840 0.000000 15 H 3.605888 3.687205 1.096353 1.776520 0.000000 16 H 3.974350 4.295354 1.093470 1.772734 1.773814 17 Cl 2.623557 3.202291 2.728408 2.936423 3.727456 16 17 16 H 0.000000 17 Cl 2.861866 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7272903 1.8675483 1.7670307 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6245977636 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.00D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.002113 -0.004799 -0.009371 Rot= 1.000000 -0.000427 -0.000818 0.000042 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364232227 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004805624 0.002320460 -0.007247871 2 6 -0.007746127 -0.005590136 0.008160312 3 6 -0.001449583 0.011053673 0.002458935 4 6 0.002437506 -0.008844157 -0.003757764 5 1 0.000419462 0.000008908 -0.000341794 6 1 -0.000448688 -0.000510756 0.000263116 7 1 0.000179080 0.000005031 -0.000108037 8 1 -0.000019207 -0.000033996 -0.000045504 9 1 -0.000327080 -0.000417245 -0.000309824 10 1 0.000199597 0.000571685 0.000149113 11 1 0.001258970 0.002312728 0.001112532 12 1 -0.001010286 -0.001891477 -0.001963684 13 6 0.003167829 0.001074432 -0.001056935 14 1 0.000175361 0.000544008 -0.000093869 15 1 0.000014155 -0.000086273 -0.000011184 16 1 0.000106607 -0.000094152 -0.000015808 17 17 -0.001763220 -0.000422734 0.002808267 ------------------------------------------------------------------- Cartesian Forces: Max 0.011053673 RMS 0.003160955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008248470 RMS 0.001879913 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 22 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00318 0.00351 0.00440 0.01406 0.03569 Eigenvalues --- 0.04525 0.05267 0.05379 0.05517 0.05654 Eigenvalues --- 0.05680 0.05740 0.07143 0.07815 0.08269 Eigenvalues --- 0.11455 0.13361 0.13831 0.14440 0.14999 Eigenvalues --- 0.15155 0.15755 0.16222 0.16411 0.16746 Eigenvalues --- 0.17778 0.18381 0.19287 0.24182 0.27955 Eigenvalues --- 0.30458 0.30977 0.32173 0.33601 0.33996 Eigenvalues --- 0.34072 0.34138 0.34320 0.34412 0.34628 Eigenvalues --- 0.34654 0.34748 0.34829 0.350321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12514327D-03 EMin= 3.17951240D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03121175 RMS(Int)= 0.00058449 Iteration 2 RMS(Cart)= 0.00062394 RMS(Int)= 0.00013262 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013262 Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000875 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000972 Iteration 5 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001043 Iteration 6 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001093 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90292 0.00043 0.00000 0.00025 0.00025 2.90317 R2 2.07032 0.00003 0.00000 -0.00002 -0.00002 2.07030 R3 2.07312 0.00014 0.00000 -0.00057 -0.00057 2.07255 R4 2.06750 -0.00041 0.00000 -0.00034 -0.00034 2.06716 R5 2.93603 0.00173 0.00000 0.00645 0.00645 2.94248 R6 2.06752 0.00041 0.00000 -0.00074 -0.00074 2.06678 R7 2.07109 -0.00063 0.00000 -0.00008 -0.00008 2.07101 R8 2.88994 0.00031 0.00000 0.00021 0.00021 2.89015 R9 2.88489 -0.00148 0.00000 -0.00049 -0.00049 2.88440 R10 3.55214 0.00232 0.00000 0.00122 0.00122 3.55336 R11 2.07675 0.00036 0.00000 -0.00011 -0.00011 2.07664 R12 2.06584 -0.00050 0.00000 0.00006 0.00006 2.06590 R13 2.06721 0.00008 0.00000 0.00002 0.00002 2.06723 R14 2.06706 -0.00036 0.00000 -0.00049 -0.00049 2.06657 R15 2.07181 0.00006 0.00000 0.00024 0.00024 2.07205 R16 2.06636 0.00009 0.00000 0.00001 0.00001 2.06637 A1 1.91136 0.00002 0.00000 -0.00180 -0.00180 1.90956 A2 1.96420 0.00103 0.00000 0.00044 0.00044 1.96464 A3 1.95089 -0.00088 0.00000 0.00043 0.00043 1.95132 A4 1.87226 -0.00037 0.00000 0.00036 0.00036 1.87261 A5 1.87732 0.00022 0.00000 0.00016 0.00016 1.87749 A6 1.88416 -0.00004 0.00000 0.00042 0.00042 1.88458 A7 2.01460 0.00156 0.00000 0.00720 0.00691 2.02151 A8 1.84041 0.00402 0.00000 0.03264 0.03258 1.87299 A9 1.95893 -0.00506 0.00000 -0.03778 -0.03764 1.92130 A10 1.89329 -0.00182 0.00000 -0.00023 -0.00067 1.89262 A11 1.89357 0.00131 0.00000 0.00167 0.00146 1.89503 A12 1.85480 -0.00002 0.00000 -0.00227 -0.00192 1.85288 A13 1.93371 0.00272 0.00000 0.00982 0.00949 1.94320 A14 2.00048 0.00254 0.00000 0.00612 0.00598 2.00645 A15 1.86056 -0.00132 0.00000 0.00591 0.00563 1.86620 A16 1.99779 -0.00733 0.00000 -0.04043 -0.04030 1.95749 A17 1.80246 0.00431 0.00000 0.02843 0.02823 1.83068 A18 1.84976 -0.00050 0.00000 -0.00446 -0.00416 1.84559 A19 1.90877 0.00067 0.00000 -0.00070 -0.00070 1.90807 A20 1.93534 -0.00092 0.00000 -0.00017 -0.00017 1.93516 A21 1.94474 0.00031 0.00000 0.00070 0.00070 1.94543 A22 1.88882 0.00008 0.00000 -0.00041 -0.00041 1.88841 A23 1.88812 -0.00036 0.00000 0.00054 0.00054 1.88866 A24 1.89662 0.00023 0.00000 0.00003 0.00003 1.89666 A25 1.94732 -0.00068 0.00000 0.00149 0.00149 1.94882 A26 1.91917 0.00020 0.00000 0.00005 0.00005 1.91922 A27 1.92551 0.00018 0.00000 -0.00082 -0.00082 1.92469 A28 1.89214 0.00023 0.00000 -0.00029 -0.00029 1.89186 A29 1.88988 0.00019 0.00000 -0.00049 -0.00049 1.88940 A30 1.88839 -0.00011 0.00000 0.00002 0.00002 1.88841 D1 -3.11665 0.00076 0.00000 0.00825 0.00829 -3.10836 D2 1.07736 -0.00070 0.00000 -0.01872 -0.01894 1.05842 D3 -0.93467 -0.00050 0.00000 -0.01620 -0.01602 -0.95069 D4 -1.03590 0.00097 0.00000 0.00776 0.00781 -1.02810 D5 -3.12507 -0.00049 0.00000 -0.01920 -0.01942 3.13869 D6 1.14608 -0.00029 0.00000 -0.01668 -0.01651 1.12958 D7 1.08787 0.00102 0.00000 0.00895 0.00899 1.09686 D8 -1.00130 -0.00044 0.00000 -0.01802 -0.01824 -1.01954 D9 -3.01334 -0.00024 0.00000 -0.01550 -0.01532 -3.02865 D10 1.83259 -0.00825 0.00000 0.00000 -0.00000 1.83259 D11 -0.46075 -0.00267 0.00000 0.04287 0.04300 -0.41774 D12 -2.50133 -0.00262 0.00000 0.04099 0.04097 -2.46036 D13 -2.39069 -0.00345 0.00000 0.04600 0.04594 -2.34475 D14 1.59915 0.00213 0.00000 0.08887 0.08895 1.68810 D15 -0.44143 0.00218 0.00000 0.08698 0.08691 -0.35452 D16 -0.38283 -0.00373 0.00000 0.04408 0.04409 -0.33873 D17 -2.67616 0.00184 0.00000 0.08695 0.08710 -2.58907 D18 1.56644 0.00190 0.00000 0.08507 0.08506 1.65150 D19 -1.10227 0.00085 0.00000 0.01223 0.01229 -1.08998 D20 0.97931 0.00081 0.00000 0.01118 0.01124 0.99055 D21 3.09436 0.00068 0.00000 0.01158 0.01163 3.10600 D22 1.19246 0.00038 0.00000 -0.00654 -0.00636 1.18610 D23 -3.00914 0.00034 0.00000 -0.00759 -0.00741 -3.01656 D24 -0.89409 0.00020 0.00000 -0.00719 -0.00702 -0.90111 D25 -3.08852 -0.00102 0.00000 -0.01350 -0.01374 -3.10226 D26 -1.00694 -0.00107 0.00000 -0.01456 -0.01479 -1.02173 D27 1.10811 -0.00120 0.00000 -0.01416 -0.01439 1.09372 D28 -0.94520 -0.00011 0.00000 -0.02191 -0.02180 -0.96700 D29 1.15491 -0.00013 0.00000 -0.02126 -0.02115 1.13376 D30 -3.04674 -0.00002 0.00000 -0.02172 -0.02161 -3.06835 D31 3.07592 0.00055 0.00000 -0.00297 -0.00297 3.07295 D32 -1.10714 0.00053 0.00000 -0.00233 -0.00232 -1.10947 D33 0.97439 0.00064 0.00000 -0.00279 -0.00278 0.97160 D34 1.10155 -0.00065 0.00000 -0.01416 -0.01427 1.08728 D35 -3.08151 -0.00067 0.00000 -0.01351 -0.01363 -3.09514 D36 -0.99998 -0.00056 0.00000 -0.01397 -0.01408 -1.01407 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.113422 0.001800 NO RMS Displacement 0.031212 0.001200 NO Predicted change in Energy=-5.890536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396008 -0.722059 0.478010 2 6 0 0.194562 0.435880 1.296910 3 6 0 1.440667 0.087603 2.163202 4 6 0 2.723966 0.636934 1.538345 5 1 0 2.881277 0.166473 0.557770 6 1 0 2.653821 1.717921 1.391073 7 1 0 3.596285 0.424531 2.163347 8 1 0 -1.241457 -0.355054 -0.114240 9 1 0 0.328816 -1.155094 -0.221967 10 1 0 -0.767004 -1.526089 1.120275 11 1 0 -0.595252 0.802580 1.958643 12 1 0 0.451295 1.271581 0.636032 13 6 0 1.569950 -1.385096 2.542946 14 1 0 0.673460 -1.751074 3.051167 15 1 0 1.729355 -1.991113 1.643165 16 1 0 2.424882 -1.531082 3.208879 17 17 0 1.256533 1.018813 3.786374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536292 0.000000 3 C 2.620840 1.557092 0.000000 4 C 3.564465 2.548843 1.529400 0.000000 5 H 3.396535 2.799526 2.158469 1.098912 0.000000 6 H 4.011066 2.774969 2.173904 1.093226 1.775703 7 H 4.482570 3.510351 2.181790 1.093930 1.776431 8 H 1.095554 2.163116 3.546333 4.409043 4.209576 9 H 1.096748 2.203681 2.910247 3.470851 2.978185 10 H 1.093895 2.192061 2.926689 4.127992 4.060927 11 H 2.134595 1.093693 2.167487 3.349820 3.801753 12 H 2.171980 1.095933 2.170923 2.526258 2.670618 13 C 2.927212 2.600048 1.526356 2.535662 2.840399 14 H 2.970483 2.844209 2.181243 3.492246 3.842976 15 H 2.735918 2.892365 2.162138 2.811916 2.675852 16 H 4.008688 3.535377 2.163853 2.753257 3.180938 17 Cl 4.087395 2.768578 1.880358 2.711610 3.713510 6 7 8 9 10 6 H 0.000000 7 H 1.776937 0.000000 8 H 4.662230 5.403601 0.000000 9 H 4.032588 4.342959 1.765624 0.000000 10 H 4.722179 4.891953 1.766482 1.772025 0.000000 11 H 3.422931 4.213526 2.460598 3.072694 2.480939 12 H 2.370744 3.597381 2.464602 2.576803 3.089613 13 C 3.482858 2.743151 4.003203 3.039417 2.739566 14 H 4.325698 3.750251 3.954185 3.344753 2.419483 15 H 3.830812 3.096991 3.819802 2.477731 2.592579 16 H 3.729993 2.507936 5.086079 4.038014 3.814502 17 Cl 2.859831 2.908922 4.831383 4.653314 4.204677 11 12 13 14 15 11 H 0.000000 12 H 1.750578 0.000000 13 C 3.132959 3.456247 0.000000 14 H 3.053585 3.875394 1.093582 0.000000 15 H 3.648019 3.645947 1.096482 1.776232 0.000000 16 H 4.016251 4.285966 1.093474 1.772215 1.773936 17 Cl 2.610836 3.261435 2.724541 2.924513 3.725126 16 17 16 H 0.000000 17 Cl 2.863652 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6898170 1.8766526 1.7540606 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.2172515758 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.95D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004911 0.009883 0.004743 Rot= 0.999985 -0.004014 0.002144 -0.003152 Ang= -0.63 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.364825777 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002927908 0.001332200 -0.003433761 2 6 -0.003918842 -0.003295107 0.004434386 3 6 0.000441356 0.006038998 0.001426196 4 6 0.000517811 -0.003804923 -0.002291530 5 1 -0.000011522 -0.000019287 -0.000015249 6 1 0.000006914 -0.000005013 -0.000015247 7 1 -0.000031877 0.000007510 0.000017740 8 1 -0.000032302 -0.000050283 -0.000017121 9 1 -0.000031004 -0.000032007 -0.000040013 10 1 -0.000002301 -0.000073703 0.000028079 11 1 0.000093075 0.000260922 -0.000008806 12 1 0.000101778 -0.000062251 -0.000097267 13 6 0.000076383 -0.000232302 -0.000098463 14 1 0.000001690 0.000009625 -0.000002623 15 1 -0.000004591 0.000025939 0.000038718 16 1 -0.000005758 -0.000001398 -0.000001650 17 17 -0.000128721 -0.000098920 0.000076611 ------------------------------------------------------------------- Cartesian Forces: Max 0.006038998 RMS 0.001577617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003981990 RMS 0.000768276 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 22 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.94D-04 DEPred=-5.89D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.2810D+00 6.5908D-01 Trust test= 1.01D+00 RLast= 2.20D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00352 0.00441 0.01372 0.03622 Eigenvalues --- 0.04487 0.05263 0.05377 0.05514 0.05660 Eigenvalues --- 0.05682 0.05744 0.07027 0.07836 0.08319 Eigenvalues --- 0.11481 0.13387 0.13817 0.14440 0.15025 Eigenvalues --- 0.15157 0.15763 0.16230 0.16415 0.16746 Eigenvalues --- 0.17786 0.18383 0.19231 0.24241 0.28048 Eigenvalues --- 0.30578 0.30999 0.32203 0.33603 0.33992 Eigenvalues --- 0.34070 0.34139 0.34320 0.34410 0.34629 Eigenvalues --- 0.34662 0.34757 0.34833 0.350461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.09409946D-06 EMin= 3.17792658D-03 Quartic linear search produced a step of 0.06505. Iteration 1 RMS(Cart)= 0.00280146 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000975 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90317 -0.00014 0.00002 -0.00075 -0.00073 2.90244 R2 2.07030 0.00002 -0.00000 0.00006 0.00006 2.07035 R3 2.07255 0.00002 -0.00004 0.00002 -0.00002 2.07254 R4 2.06716 0.00007 -0.00002 0.00027 0.00025 2.06741 R5 2.94248 -0.00022 0.00042 -0.00068 -0.00026 2.94222 R6 2.06678 0.00002 -0.00005 -0.00009 -0.00014 2.06664 R7 2.07101 0.00004 -0.00001 0.00035 0.00034 2.07136 R8 2.89015 -0.00003 0.00001 -0.00014 -0.00013 2.89002 R9 2.88440 0.00018 -0.00003 0.00107 0.00103 2.88543 R10 3.55336 0.00003 0.00008 -0.00146 -0.00138 3.55198 R11 2.07664 0.00002 -0.00001 -0.00005 -0.00005 2.07659 R12 2.06590 -0.00000 0.00000 0.00006 0.00007 2.06596 R13 2.06723 -0.00002 0.00000 -0.00004 -0.00004 2.06719 R14 2.06657 -0.00001 -0.00003 0.00006 0.00003 2.06660 R15 2.07205 -0.00005 0.00002 -0.00020 -0.00019 2.07186 R16 2.06637 -0.00001 0.00000 0.00000 0.00000 2.06637 A1 1.90956 0.00007 -0.00012 0.00061 0.00049 1.91004 A2 1.96464 0.00006 0.00003 -0.00020 -0.00017 1.96447 A3 1.95132 -0.00001 0.00003 0.00051 0.00054 1.95186 A4 1.87261 -0.00006 0.00002 -0.00028 -0.00025 1.87236 A5 1.87749 -0.00003 0.00001 -0.00036 -0.00035 1.87713 A6 1.88458 -0.00004 0.00003 -0.00032 -0.00029 1.88428 A7 2.02151 -0.00004 0.00045 -0.00025 0.00018 2.02168 A8 1.87299 0.00173 0.00212 0.00139 0.00350 1.87650 A9 1.92130 -0.00159 -0.00245 -0.00025 -0.00269 1.91861 A10 1.89262 -0.00005 -0.00004 0.00148 0.00141 1.89403 A11 1.89503 0.00005 0.00010 -0.00177 -0.00169 1.89334 A12 1.85288 -0.00006 -0.00013 -0.00056 -0.00066 1.85223 A13 1.94320 0.00057 0.00062 -0.00061 -0.00001 1.94319 A14 2.00645 0.00010 0.00039 -0.00101 -0.00063 2.00582 A15 1.86620 -0.00000 0.00037 0.00048 0.00083 1.86703 A16 1.95749 -0.00179 -0.00262 0.00038 -0.00223 1.95526 A17 1.83068 0.00143 0.00184 0.00086 0.00268 1.83337 A18 1.84559 -0.00010 -0.00027 0.00014 -0.00011 1.84549 A19 1.90807 -0.00002 -0.00005 -0.00039 -0.00043 1.90763 A20 1.93516 0.00003 -0.00001 0.00049 0.00048 1.93565 A21 1.94543 -0.00004 0.00005 -0.00032 -0.00027 1.94516 A22 1.88841 -0.00000 -0.00003 0.00007 0.00005 1.88846 A23 1.88866 0.00003 0.00004 0.00022 0.00025 1.88891 A24 1.89666 0.00001 0.00000 -0.00007 -0.00007 1.89659 A25 1.94882 -0.00001 0.00010 -0.00007 0.00003 1.94885 A26 1.91922 0.00000 0.00000 0.00005 0.00006 1.91928 A27 1.92469 0.00001 -0.00005 0.00001 -0.00004 1.92465 A28 1.89186 0.00001 -0.00002 0.00003 0.00001 1.89187 A29 1.88940 0.00000 -0.00003 -0.00005 -0.00008 1.88932 A30 1.88841 -0.00000 0.00000 0.00002 0.00002 1.88843 D1 -3.10836 0.00081 0.00054 -0.00280 -0.00226 -3.11062 D2 1.05842 -0.00040 -0.00123 -0.00560 -0.00685 1.05157 D3 -0.95069 -0.00047 -0.00104 -0.00558 -0.00661 -0.95730 D4 -1.02810 0.00082 0.00051 -0.00287 -0.00236 -1.03046 D5 3.13869 -0.00039 -0.00126 -0.00567 -0.00695 3.13174 D6 1.12958 -0.00045 -0.00107 -0.00565 -0.00671 1.12286 D7 1.09686 0.00081 0.00059 -0.00306 -0.00247 1.09439 D8 -1.01954 -0.00040 -0.00119 -0.00586 -0.00707 -1.02660 D9 -3.02865 -0.00046 -0.00100 -0.00584 -0.00683 -3.03548 D10 1.83259 -0.00398 -0.00000 0.00000 0.00000 1.83259 D11 -0.41774 -0.00207 0.00280 0.00091 0.00371 -0.41403 D12 -2.46036 -0.00200 0.00267 0.00099 0.00365 -2.45671 D13 -2.34475 -0.00181 0.00299 0.00277 0.00575 -2.33900 D14 1.68810 0.00011 0.00579 0.00368 0.00947 1.69757 D15 -0.35452 0.00018 0.00565 0.00375 0.00940 -0.34512 D16 -0.33873 -0.00187 0.00287 0.00196 0.00483 -0.33390 D17 -2.58907 0.00004 0.00567 0.00287 0.00855 -2.58052 D18 1.65150 0.00011 0.00553 0.00295 0.00848 1.65998 D19 -1.08998 0.00065 0.00080 -0.00050 0.00031 -1.08967 D20 0.99055 0.00065 0.00073 -0.00035 0.00039 0.99094 D21 3.10600 0.00065 0.00076 -0.00031 0.00045 3.10644 D22 1.18610 -0.00026 -0.00041 -0.00209 -0.00249 1.18361 D23 -3.01656 -0.00026 -0.00048 -0.00194 -0.00241 -3.01897 D24 -0.90111 -0.00025 -0.00046 -0.00191 -0.00235 -0.90346 D25 -3.10226 -0.00042 -0.00089 -0.00125 -0.00216 -3.10442 D26 -1.02173 -0.00041 -0.00096 -0.00111 -0.00208 -1.02381 D27 1.09372 -0.00041 -0.00094 -0.00107 -0.00202 1.09170 D28 -0.96700 -0.00024 -0.00142 0.00054 -0.00087 -0.96788 D29 1.13376 -0.00024 -0.00138 0.00057 -0.00080 1.13296 D30 -3.06835 -0.00024 -0.00141 0.00063 -0.00077 -3.06912 D31 3.07295 0.00050 -0.00019 0.00195 0.00176 3.07471 D32 -1.10947 0.00050 -0.00015 0.00198 0.00183 -1.10764 D33 0.97160 0.00050 -0.00018 0.00204 0.00186 0.97347 D34 1.08728 -0.00026 -0.00093 0.00066 -0.00027 1.08701 D35 -3.09514 -0.00026 -0.00089 0.00070 -0.00020 -3.09534 D36 -1.01407 -0.00026 -0.00092 0.00076 -0.00017 -1.01424 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.013616 0.001800 NO RMS Displacement 0.002802 0.001200 NO Predicted change in Energy=-4.107673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396378 -0.722204 0.479748 2 6 0 0.194236 0.436252 1.297156 3 6 0 1.439843 0.088883 2.164285 4 6 0 2.723427 0.637019 1.539137 5 1 0 2.880385 0.165168 0.559207 6 1 0 2.654228 1.717918 1.390511 7 1 0 3.595354 0.424734 2.164694 8 1 0 -1.243048 -0.356607 -0.111685 9 1 0 0.327918 -1.154732 -0.221076 10 1 0 -0.765830 -1.526776 1.122446 11 1 0 -0.594556 0.809785 1.956158 12 1 0 0.454692 1.267895 0.632326 13 6 0 1.570588 -1.384910 2.541478 14 1 0 0.674270 -1.752834 3.048628 15 1 0 1.731105 -1.989065 1.640764 16 1 0 2.425328 -1.531157 3.207601 17 17 0 1.253586 1.016286 3.788551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535904 0.000000 3 C 2.620541 1.556957 0.000000 4 C 3.564124 2.548661 1.529331 0.000000 5 H 3.395721 2.798831 2.158069 1.098882 0.000000 6 H 4.011219 2.775418 2.174215 1.093261 1.775737 7 H 4.482012 3.510037 2.181519 1.093912 1.776554 8 H 1.095584 2.163156 3.546322 4.409697 4.210112 9 H 1.096739 2.203208 2.910825 3.470906 2.977594 10 H 1.094026 2.192197 2.925881 4.126810 4.058916 11 H 2.136833 1.093620 2.168362 3.348547 3.800292 12 H 2.169814 1.096114 2.169675 2.523385 2.665584 13 C 2.925554 2.599868 1.526903 2.534152 2.836849 14 H 2.967765 2.844325 2.181761 3.491276 3.839648 15 H 2.734790 2.891745 2.162585 2.809154 2.670455 16 H 4.007195 3.535289 2.164305 2.752021 3.177828 17 Cl 4.085695 2.768702 1.879629 2.713694 3.714773 6 7 8 9 10 6 H 0.000000 7 H 1.776908 0.000000 8 H 4.663582 5.403936 0.000000 9 H 4.032499 4.343127 1.765475 0.000000 10 H 4.721937 4.890256 1.766383 1.771934 0.000000 11 H 3.420418 4.212731 2.461095 3.074188 2.486751 12 H 2.369667 3.594834 2.464727 2.571670 3.088702 13 C 3.482318 2.741616 4.001653 3.037913 2.737267 14 H 4.326165 3.749116 3.951346 3.341953 2.415610 15 H 3.828381 3.094568 3.818583 2.476185 2.591727 16 H 3.729704 2.506417 5.084704 4.036911 3.812006 17 Cl 2.864381 2.910450 4.830098 4.652664 4.201586 11 12 13 14 15 11 H 0.000000 12 H 1.750233 0.000000 13 C 3.138014 3.453615 0.000000 14 H 3.061115 3.874472 1.093597 0.000000 15 H 3.652633 3.640599 1.096383 1.776172 0.000000 16 H 4.020674 4.283706 1.093476 1.772179 1.773867 17 Cl 2.610734 3.265469 2.724228 2.924229 3.724667 16 17 16 H 0.000000 17 Cl 2.863554 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6880460 1.8779008 1.7542369 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.2341006189 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.94D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000620 0.001137 0.000796 Rot= 1.000000 -0.000390 0.000123 -0.000250 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364830013 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002585337 0.001062146 -0.003247162 2 6 -0.003511638 -0.002753696 0.003888223 3 6 0.000469355 0.005288464 0.001436769 4 6 0.000481972 -0.003536687 -0.002095133 5 1 -0.000008968 -0.000004842 -0.000003616 6 1 0.000000166 0.000006119 -0.000006489 7 1 -0.000000314 0.000003653 0.000000561 8 1 -0.000006609 -0.000008152 -0.000005733 9 1 0.000002453 -0.000009712 -0.000002920 10 1 -0.000005433 -0.000017735 -0.000011723 11 1 0.000002202 0.000015498 0.000012051 12 1 0.000000619 0.000008750 0.000010407 13 6 -0.000015944 -0.000081964 0.000022165 14 1 0.000018121 0.000010224 0.000001111 15 1 0.000001361 0.000008084 -0.000000496 16 1 -0.000001737 0.000008504 -0.000001933 17 17 -0.000010943 0.000001346 0.000003919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005288464 RMS 0.001405738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003688711 RMS 0.000709635 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 22 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.24D-06 DEPred=-4.11D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.2810D+00 8.4348D-02 Trust test= 1.03D+00 RLast= 2.81D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00322 0.00346 0.00441 0.01358 0.03627 Eigenvalues --- 0.04473 0.05261 0.05378 0.05515 0.05657 Eigenvalues --- 0.05684 0.05744 0.07020 0.07801 0.08312 Eigenvalues --- 0.11475 0.13389 0.13763 0.14440 0.14996 Eigenvalues --- 0.15146 0.15767 0.16232 0.16449 0.16744 Eigenvalues --- 0.17786 0.18413 0.19238 0.24211 0.28039 Eigenvalues --- 0.30368 0.31037 0.32266 0.33602 0.33983 Eigenvalues --- 0.34068 0.34139 0.34318 0.34409 0.34629 Eigenvalues --- 0.34658 0.34771 0.34831 0.350511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.03591674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00493 -0.00493 Iteration 1 RMS(Cart)= 0.00028500 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90244 -0.00003 -0.00000 -0.00014 -0.00014 2.90230 R2 2.07035 0.00001 0.00000 0.00002 0.00002 2.07037 R3 2.07254 0.00001 -0.00000 0.00002 0.00002 2.07256 R4 2.06741 0.00001 0.00000 0.00003 0.00003 2.06744 R5 2.94222 0.00001 -0.00000 0.00006 0.00006 2.94228 R6 2.06664 0.00001 -0.00000 0.00003 0.00002 2.06667 R7 2.07136 0.00000 0.00000 0.00001 0.00001 2.07137 R8 2.89002 -0.00001 -0.00000 -0.00004 -0.00004 2.88998 R9 2.88543 0.00006 0.00001 0.00017 0.00018 2.88560 R10 3.55198 0.00000 -0.00001 0.00005 0.00004 3.55202 R11 2.07659 0.00001 -0.00000 0.00002 0.00002 2.07661 R12 2.06596 0.00001 0.00000 0.00001 0.00002 2.06598 R13 2.06719 -0.00000 -0.00000 -0.00000 -0.00000 2.06719 R14 2.06660 -0.00002 0.00000 -0.00005 -0.00005 2.06654 R15 2.07186 -0.00000 -0.00000 -0.00001 -0.00001 2.07186 R16 2.06637 -0.00000 0.00000 -0.00001 -0.00001 2.06636 A1 1.91004 0.00001 0.00000 0.00008 0.00008 1.91012 A2 1.96447 0.00000 -0.00000 -0.00000 -0.00000 1.96447 A3 1.95186 0.00002 0.00000 0.00017 0.00018 1.95203 A4 1.87236 -0.00001 -0.00000 -0.00004 -0.00004 1.87232 A5 1.87713 -0.00001 -0.00000 -0.00010 -0.00010 1.87703 A6 1.88428 -0.00002 -0.00000 -0.00013 -0.00013 1.88415 A7 2.02168 0.00004 0.00000 0.00008 0.00009 2.02177 A8 1.87650 0.00150 0.00002 0.00013 0.00015 1.87665 A9 1.91861 -0.00149 -0.00001 0.00005 0.00004 1.91865 A10 1.89403 -0.00005 0.00001 -0.00009 -0.00009 1.89394 A11 1.89334 0.00005 -0.00001 -0.00008 -0.00009 1.89325 A12 1.85223 -0.00002 -0.00000 -0.00012 -0.00012 1.85211 A13 1.94319 0.00049 -0.00000 -0.00004 -0.00004 1.94314 A14 2.00582 0.00010 -0.00000 0.00006 0.00006 2.00588 A15 1.86703 0.00003 0.00000 -0.00008 -0.00008 1.86695 A16 1.95526 -0.00161 -0.00001 0.00006 0.00005 1.95530 A17 1.83337 0.00125 0.00001 0.00004 0.00005 1.83342 A18 1.84549 -0.00008 -0.00000 -0.00004 -0.00004 1.84545 A19 1.90763 -0.00002 -0.00000 -0.00012 -0.00012 1.90751 A20 1.93565 0.00001 0.00000 0.00004 0.00004 1.93569 A21 1.94516 0.00000 -0.00000 0.00006 0.00006 1.94522 A22 1.88846 0.00000 0.00000 -0.00002 -0.00002 1.88844 A23 1.88891 0.00001 0.00000 0.00001 0.00001 1.88892 A24 1.89659 -0.00000 -0.00000 0.00002 0.00002 1.89661 A25 1.94885 0.00000 0.00000 -0.00001 -0.00001 1.94884 A26 1.91928 -0.00001 0.00000 -0.00001 -0.00001 1.91926 A27 1.92465 -0.00001 -0.00000 -0.00008 -0.00008 1.92457 A28 1.89187 0.00001 0.00000 0.00009 0.00009 1.89196 A29 1.88932 0.00000 -0.00000 -0.00002 -0.00002 1.88930 A30 1.88843 0.00001 0.00000 0.00003 0.00003 1.88846 D1 -3.11062 0.00074 -0.00001 0.00009 0.00007 -3.11055 D2 1.05157 -0.00036 -0.00003 0.00005 0.00002 1.05159 D3 -0.95730 -0.00038 -0.00003 0.00009 0.00006 -0.95725 D4 -1.03046 0.00074 -0.00001 0.00009 0.00007 -1.03038 D5 3.13174 -0.00036 -0.00003 0.00005 0.00002 3.13175 D6 1.12286 -0.00039 -0.00003 0.00009 0.00006 1.12292 D7 1.09439 0.00074 -0.00001 0.00005 0.00003 1.09442 D8 -1.02660 -0.00036 -0.00003 0.00001 -0.00002 -1.02663 D9 -3.03548 -0.00039 -0.00003 0.00005 0.00001 -3.03546 D10 1.83259 -0.00369 0.00000 0.00000 -0.00000 1.83259 D11 -0.41403 -0.00196 0.00002 -0.00010 -0.00007 -0.41410 D12 -2.45671 -0.00194 0.00002 -0.00002 -0.00000 -2.45672 D13 -2.33900 -0.00175 0.00003 0.00015 0.00018 -2.33881 D14 1.69757 -0.00002 0.00005 0.00006 0.00011 1.69768 D15 -0.34512 0.00000 0.00005 0.00013 0.00018 -0.34493 D16 -0.33390 -0.00177 0.00002 -0.00007 -0.00005 -0.33395 D17 -2.58052 -0.00005 0.00004 -0.00016 -0.00012 -2.58064 D18 1.65998 -0.00002 0.00004 -0.00009 -0.00005 1.65993 D19 -1.08967 0.00059 0.00000 -0.00038 -0.00038 -1.09006 D20 0.99094 0.00059 0.00000 -0.00046 -0.00046 0.99048 D21 3.10644 0.00059 0.00000 -0.00036 -0.00035 3.10609 D22 1.18361 -0.00022 -0.00001 -0.00029 -0.00030 1.18330 D23 -3.01897 -0.00022 -0.00001 -0.00036 -0.00038 -3.01935 D24 -0.90346 -0.00022 -0.00001 -0.00026 -0.00027 -0.90374 D25 -3.10442 -0.00038 -0.00001 -0.00029 -0.00030 -3.10472 D26 -1.02381 -0.00038 -0.00001 -0.00036 -0.00037 -1.02418 D27 1.09170 -0.00037 -0.00001 -0.00026 -0.00027 1.09143 D28 -0.96788 -0.00025 -0.00000 -0.00061 -0.00061 -0.96849 D29 1.13296 -0.00024 -0.00000 -0.00051 -0.00051 1.13245 D30 -3.06912 -0.00024 -0.00000 -0.00053 -0.00053 -3.06965 D31 3.07471 0.00044 0.00001 -0.00065 -0.00064 3.07407 D32 -1.10764 0.00044 0.00001 -0.00055 -0.00054 -1.10818 D33 0.97347 0.00044 0.00001 -0.00057 -0.00056 0.97291 D34 1.08701 -0.00021 -0.00000 -0.00070 -0.00070 1.08631 D35 -3.09534 -0.00020 -0.00000 -0.00060 -0.00060 -3.09594 D36 -1.01424 -0.00020 -0.00000 -0.00062 -0.00062 -1.01486 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-3.455055D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.557 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5269 -DE/DX = 0.0001 ! ! R10 R(3,17) 1.8796 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0989 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0936 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0964 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.4375 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.556 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8331 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2782 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5517 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.834 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.5154 -DE/DX = 0.0015 ! ! A9 A(1,2,12) 109.9281 -DE/DX = -0.0015 ! ! A10 A(3,2,11) 108.5198 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 108.4802 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1247 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3365 -DE/DX = 0.0005 ! ! A14 A(2,3,13) 114.9251 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 106.9727 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.028 -DE/DX = -0.0016 ! ! A17 A(4,3,17) 105.0443 -DE/DX = 0.0012 ! ! A18 A(13,3,17) 105.7387 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.2994 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9044 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4494 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2006 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2265 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6666 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.6608 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9664 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.2741 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3962 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.25 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1991 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.2256 -DE/DX = 0.0007 ! ! D2 D(8,1,2,11) 60.2506 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -54.8495 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -59.0408 -DE/DX = 0.0007 ! ! D5 D(9,1,2,11) 179.4354 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 64.3353 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 62.7038 -DE/DX = 0.0007 ! ! D8 D(10,1,2,11) -58.82 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -173.9201 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) 104.9998 -DE/DX = -0.0037 ! ! D11 D(1,2,3,13) -23.7221 -DE/DX = -0.002 ! ! D12 D(1,2,3,17) -140.7592 -DE/DX = -0.0019 ! ! D13 D(11,2,3,4) -134.0147 -DE/DX = -0.0017 ! ! D14 D(11,2,3,13) 97.2634 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -19.7736 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -19.131 -DE/DX = -0.0018 ! ! D17 D(12,2,3,13) -147.8529 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 95.11 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.4337 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) 56.7764 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) 177.9861 -DE/DX = 0.0006 ! ! D22 D(13,3,4,5) 67.8156 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -172.9743 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -51.7646 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -177.8701 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -58.66 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 62.5497 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -55.4552 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 64.914 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -175.8477 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 176.168 -DE/DX = 0.0004 ! ! D32 D(4,3,13,15) -63.4629 -DE/DX = 0.0004 ! ! D33 D(4,3,13,16) 55.7755 -DE/DX = 0.0004 ! ! D34 D(17,3,13,14) 62.281 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -177.3498 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -58.1115 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01156671 RMS(Int)= 0.00789202 Iteration 2 RMS(Cart)= 0.00008609 RMS(Int)= 0.00789183 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00789183 Iteration 1 RMS(Cart)= 0.00775548 RMS(Int)= 0.00529335 Iteration 2 RMS(Cart)= 0.00520228 RMS(Int)= 0.00584850 Iteration 3 RMS(Cart)= 0.00349039 RMS(Int)= 0.00672971 Iteration 4 RMS(Cart)= 0.00234220 RMS(Int)= 0.00747320 Iteration 5 RMS(Cart)= 0.00157190 RMS(Int)= 0.00802130 Iteration 6 RMS(Cart)= 0.00105503 RMS(Int)= 0.00840681 Iteration 7 RMS(Cart)= 0.00070815 RMS(Int)= 0.00867240 Iteration 8 RMS(Cart)= 0.00047534 RMS(Int)= 0.00885347 Iteration 9 RMS(Cart)= 0.00031908 RMS(Int)= 0.00897619 Iteration 10 RMS(Cart)= 0.00021419 RMS(Int)= 0.00905908 Iteration 11 RMS(Cart)= 0.00014378 RMS(Int)= 0.00911494 Iteration 12 RMS(Cart)= 0.00009652 RMS(Int)= 0.00915254 Iteration 13 RMS(Cart)= 0.00006479 RMS(Int)= 0.00917782 Iteration 14 RMS(Cart)= 0.00004349 RMS(Int)= 0.00919482 Iteration 15 RMS(Cart)= 0.00002920 RMS(Int)= 0.00920623 Iteration 16 RMS(Cart)= 0.00001960 RMS(Int)= 0.00921390 Iteration 17 RMS(Cart)= 0.00001316 RMS(Int)= 0.00921905 Iteration 18 RMS(Cart)= 0.00000883 RMS(Int)= 0.00922250 Iteration 19 RMS(Cart)= 0.00000593 RMS(Int)= 0.00922482 Iteration 20 RMS(Cart)= 0.00000398 RMS(Int)= 0.00922638 Iteration 21 RMS(Cart)= 0.00000267 RMS(Int)= 0.00922743 Iteration 22 RMS(Cart)= 0.00000179 RMS(Int)= 0.00922813 Iteration 23 RMS(Cart)= 0.00000120 RMS(Int)= 0.00922860 Iteration 24 RMS(Cart)= 0.00000081 RMS(Int)= 0.00922892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413150 -0.732967 0.498373 2 6 0 0.219859 0.433747 1.271154 3 6 0 1.454216 0.073887 2.149281 4 6 0 2.731638 0.665529 1.551633 5 1 0 2.912835 0.216389 0.565170 6 1 0 2.637336 1.747062 1.422326 7 1 0 3.600564 0.463043 2.184580 8 1 0 -1.258887 -0.363220 -0.091834 9 1 0 0.288928 -1.205734 -0.199214 10 1 0 -0.793784 -1.507713 1.170673 11 1 0 -0.571120 0.816136 1.922442 12 1 0 0.496453 1.262015 0.608606 13 6 0 1.563807 -1.401892 2.525876 14 1 0 0.656503 -1.760920 3.019662 15 1 0 1.730697 -2.006347 1.626524 16 1 0 2.407378 -1.558223 3.203861 17 17 0 1.261876 1.004863 3.770817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535940 0.000000 3 C 2.619842 1.556999 0.000000 4 C 3.599283 2.537996 1.529389 0.000000 5 H 3.459468 2.792450 2.158074 1.098940 0.000000 6 H 4.038527 2.755330 2.174339 1.093310 1.775831 7 H 4.514825 3.502053 2.181627 1.093918 1.776598 8 H 1.095595 2.163234 3.546067 4.436620 4.262730 9 H 1.096837 2.203327 2.917320 3.540328 3.080844 10 H 1.094121 2.192450 2.917643 4.158931 4.132576 11 H 2.110130 1.093638 2.168958 3.326919 3.786796 12 H 2.195332 1.096131 2.168558 2.498229 2.633272 13 C 2.909740 2.598095 1.527009 2.566556 2.878034 14 H 2.925362 2.839807 2.181840 3.514107 3.876251 15 H 2.736841 2.891881 2.162657 2.854192 2.732120 16 H 3.994508 3.533914 2.164357 2.789279 3.219849 17 Cl 4.066282 2.767722 1.879651 2.683305 3.691006 6 7 8 9 10 6 H 0.000000 7 H 1.776948 0.000000 8 H 4.682577 5.429461 0.000000 9 H 4.106509 4.408427 1.765529 0.000000 10 H 4.735977 4.921604 1.766384 1.772018 0.000000 11 H 3.378007 4.194799 2.433354 3.054352 2.452552 12 H 2.341109 3.571773 2.492634 2.604885 3.106771 13 C 3.505168 2.782597 3.987336 3.014948 2.721398 14 H 4.333720 3.782972 3.911994 3.287021 2.363515 15 H 3.866752 3.147335 3.819717 2.460284 2.613319 16 H 3.761869 2.558934 5.072588 4.024053 3.792604 17 Cl 2.821021 2.877356 4.811026 4.646989 4.159270 11 12 13 14 15 11 H 0.000000 12 H 1.750625 0.000000 13 C 3.137148 3.451315 0.000000 14 H 3.058132 3.870006 1.093584 0.000000 15 H 3.654085 3.638916 1.096380 1.776221 0.000000 16 H 4.018840 4.282608 1.093488 1.772169 1.773895 17 Cl 2.609977 3.263676 2.726447 2.929210 3.726280 16 17 16 H 0.000000 17 Cl 2.864093 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6819293 1.8785881 1.7676494 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.4854129498 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.87D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.002505 -0.005565 -0.010539 Rot= 1.000000 -0.000380 -0.000701 -0.000012 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363312577 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004603193 0.001693266 -0.006919267 2 6 -0.007441121 -0.004557673 0.007801638 3 6 -0.001657143 0.010274870 0.002342493 4 6 0.002519280 -0.008371736 -0.003584502 5 1 0.000433694 0.000021591 -0.000319872 6 1 -0.000454532 -0.000504986 0.000252965 7 1 0.000168175 0.000012492 -0.000096058 8 1 -0.000022230 -0.000046763 -0.000042489 9 1 -0.000354770 -0.000422505 -0.000276390 10 1 0.000200994 0.000559530 0.000136476 11 1 0.001384637 0.002329148 0.000999719 12 1 -0.001063121 -0.001983701 -0.001883650 13 6 0.003179681 0.001125180 -0.001036502 14 1 0.000186322 0.000557595 -0.000094722 15 1 0.000014105 -0.000081764 -0.000030441 16 1 0.000116811 -0.000089959 -0.000020855 17 17 -0.001813974 -0.000514584 0.002771458 ------------------------------------------------------------------- Cartesian Forces: Max 0.010274870 RMS 0.002985806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007767090 RMS 0.001804802 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 23 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00322 0.00346 0.00441 0.01362 0.03567 Eigenvalues --- 0.04504 0.05261 0.05378 0.05513 0.05657 Eigenvalues --- 0.05684 0.05744 0.07110 0.07776 0.08284 Eigenvalues --- 0.11481 0.13347 0.13767 0.14444 0.14983 Eigenvalues --- 0.15138 0.15762 0.16228 0.16441 0.16742 Eigenvalues --- 0.17780 0.18394 0.19295 0.24139 0.28037 Eigenvalues --- 0.30369 0.31032 0.32274 0.33602 0.33983 Eigenvalues --- 0.34068 0.34138 0.34318 0.34411 0.34627 Eigenvalues --- 0.34661 0.34768 0.34828 0.350511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19095753D-03 EMin= 3.21732550D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03281684 RMS(Int)= 0.00065575 Iteration 2 RMS(Cart)= 0.00069654 RMS(Int)= 0.00014979 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014979 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000853 Iteration 4 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000947 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001016 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001065 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90251 0.00039 0.00000 -0.00166 -0.00166 2.90085 R2 2.07037 0.00002 0.00000 0.00019 0.00019 2.07057 R3 2.07272 0.00013 0.00000 -0.00041 -0.00041 2.07231 R4 2.06759 -0.00038 0.00000 0.00025 0.00025 2.06783 R5 2.94230 0.00168 0.00000 0.00623 0.00623 2.94853 R6 2.06668 0.00041 0.00000 -0.00060 -0.00060 2.06607 R7 2.07139 -0.00063 0.00000 0.00030 0.00030 2.07169 R8 2.89013 0.00027 0.00000 -0.00034 -0.00034 2.88979 R9 2.88563 -0.00150 0.00000 0.00204 0.00204 2.88767 R10 3.55203 0.00232 0.00000 0.00053 0.00053 3.55256 R11 2.07670 0.00035 0.00000 -0.00003 -0.00003 2.07666 R12 2.06606 -0.00049 0.00000 0.00024 0.00024 2.06630 R13 2.06720 0.00008 0.00000 -0.00002 -0.00002 2.06718 R14 2.06657 -0.00038 0.00000 -0.00099 -0.00099 2.06558 R15 2.07186 0.00007 0.00000 -0.00001 -0.00001 2.07184 R16 2.06639 0.00009 0.00000 -0.00005 -0.00005 2.06634 A1 1.91010 0.00004 0.00000 -0.00051 -0.00051 1.90959 A2 1.96449 0.00104 0.00000 0.00052 0.00052 1.96501 A3 1.95206 -0.00089 0.00000 0.00232 0.00232 1.95439 A4 1.87231 -0.00037 0.00000 -0.00036 -0.00036 1.87194 A5 1.87700 0.00021 0.00000 -0.00113 -0.00113 1.87586 A6 1.88417 -0.00004 0.00000 -0.00102 -0.00102 1.88315 A7 2.02075 0.00156 0.00000 0.00806 0.00773 2.02848 A8 1.84123 0.00381 0.00000 0.03541 0.03533 1.87656 A9 1.95397 -0.00485 0.00000 -0.03851 -0.03834 1.91562 A10 1.89476 -0.00185 0.00000 -0.00062 -0.00115 1.89361 A11 1.89177 0.00130 0.00000 0.00017 -0.00004 1.89173 A12 1.85278 0.00001 0.00000 -0.00354 -0.00316 1.84962 A13 1.93089 0.00270 0.00000 0.00977 0.00940 1.94029 A14 2.00353 0.00249 0.00000 0.00567 0.00550 2.00904 A15 1.86601 -0.00132 0.00000 0.00590 0.00560 1.87161 A16 1.99358 -0.00716 0.00000 -0.04178 -0.04164 1.95194 A17 1.80388 0.00413 0.00000 0.03042 0.03021 1.83410 A18 1.84758 -0.00045 0.00000 -0.00441 -0.00408 1.84350 A19 1.90752 0.00069 0.00000 -0.00200 -0.00200 1.90552 A20 1.93570 -0.00093 0.00000 0.00059 0.00059 1.93629 A21 1.94523 0.00029 0.00000 0.00087 0.00087 1.94610 A22 1.88847 0.00008 0.00000 -0.00044 -0.00044 1.88803 A23 1.88890 -0.00036 0.00000 0.00088 0.00088 1.88978 A24 1.89658 0.00023 0.00000 0.00008 0.00008 1.89666 A25 1.94884 -0.00068 0.00000 0.00129 0.00129 1.95013 A26 1.91925 0.00018 0.00000 -0.00032 -0.00032 1.91893 A27 1.92458 0.00018 0.00000 -0.00158 -0.00158 1.92299 A28 1.89197 0.00024 0.00000 0.00064 0.00064 1.89260 A29 1.88930 0.00019 0.00000 -0.00052 -0.00052 1.88879 A30 1.88846 -0.00010 0.00000 0.00051 0.00051 1.88897 D1 -3.12814 0.00068 0.00000 0.00978 0.00984 -3.11830 D2 1.05979 -0.00066 0.00000 -0.01971 -0.01997 1.03982 D3 -0.94785 -0.00046 0.00000 -0.01682 -0.01662 -0.96447 D4 -1.04799 0.00089 0.00000 0.00931 0.00937 -1.03862 D5 3.13994 -0.00045 0.00000 -0.02018 -0.02044 3.11950 D6 1.13230 -0.00024 0.00000 -0.01729 -0.01709 1.11521 D7 1.07687 0.00095 0.00000 0.01007 0.01013 1.08701 D8 -1.01838 -0.00039 0.00000 -0.01942 -0.01968 -1.03806 D9 -3.02602 -0.00019 0.00000 -0.01653 -0.01633 -3.04235 D10 1.91986 -0.00777 0.00000 0.00000 -0.00000 1.91986 D11 -0.36759 -0.00235 0.00000 0.04517 0.04532 -0.32227 D12 -2.41086 -0.00234 0.00000 0.04341 0.04339 -2.36747 D13 -2.29740 -0.00323 0.00000 0.05016 0.05010 -2.24731 D14 1.69833 0.00219 0.00000 0.09533 0.09542 1.79375 D15 -0.34494 0.00220 0.00000 0.09357 0.09349 -0.25145 D16 -0.29209 -0.00351 0.00000 0.04575 0.04576 -0.24633 D17 -2.57954 0.00191 0.00000 0.09093 0.09108 -2.48846 D18 1.66037 0.00192 0.00000 0.08916 0.08915 1.74952 D19 -1.10401 0.00079 0.00000 0.01006 0.01012 -1.09389 D20 0.97657 0.00076 0.00000 0.00862 0.00868 0.98525 D21 3.09215 0.00061 0.00000 0.00972 0.00978 3.10194 D22 1.18862 0.00040 0.00000 -0.01032 -0.01012 1.17850 D23 -3.01399 0.00037 0.00000 -0.01176 -0.01156 -3.02554 D24 -0.89840 0.00022 0.00000 -0.01065 -0.01046 -0.90886 D25 -3.09606 -0.00099 0.00000 -0.01671 -0.01697 -3.11303 D26 -1.01548 -0.00102 0.00000 -0.01815 -0.01841 -1.03389 D27 1.10010 -0.00117 0.00000 -0.01705 -0.01731 1.08279 D28 -0.96275 -0.00009 0.00000 -0.02455 -0.02443 -0.98718 D29 1.13819 -0.00011 0.00000 -0.02312 -0.02300 1.11519 D30 -3.06392 -0.00000 0.00000 -0.02368 -0.02355 -3.08747 D31 3.06363 0.00050 0.00000 -0.00394 -0.00394 3.05969 D32 -1.11862 0.00048 0.00000 -0.00251 -0.00251 -1.12113 D33 0.96246 0.00058 0.00000 -0.00306 -0.00306 0.95940 D34 1.09100 -0.00062 0.00000 -0.01702 -0.01714 1.07386 D35 -3.09125 -0.00064 0.00000 -0.01559 -0.01571 -3.10696 D36 -1.01018 -0.00054 0.00000 -0.01614 -0.01626 -1.02644 Item Value Threshold Converged? Maximum Force 0.003742 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.118206 0.001800 NO RMS Displacement 0.032814 0.001200 NO Predicted change in Energy=-6.269151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431460 -0.732774 0.507406 2 6 0 0.209808 0.436246 1.268051 3 6 0 1.442432 0.086142 2.158323 4 6 0 2.731205 0.658841 1.567083 5 1 0 2.912844 0.200242 0.585082 6 1 0 2.650797 1.740512 1.428766 7 1 0 3.593258 0.450827 2.207572 8 1 0 -1.266163 -0.360028 -0.096649 9 1 0 0.270049 -1.225852 -0.176209 10 1 0 -0.830448 -1.493053 1.185765 11 1 0 -0.562314 0.878688 1.903205 12 1 0 0.505216 1.220616 0.561400 13 6 0 1.587638 -1.393369 2.511911 14 1 0 0.694535 -1.780171 3.009434 15 1 0 1.759306 -1.980299 1.601924 16 1 0 2.441267 -1.539645 3.179428 17 17 0 1.217180 0.978733 3.797436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535061 0.000000 3 C 2.628235 1.560295 0.000000 4 C 3.614133 2.548805 1.529210 0.000000 5 H 3.472884 2.797954 2.156436 1.098923 0.000000 6 H 4.057876 2.772249 2.174704 1.093440 1.775642 7 H 4.526569 3.511501 2.182079 1.093906 1.777141 8 H 1.095697 2.162163 3.552528 4.448039 4.271154 9 H 1.096619 2.202746 2.923329 3.556462 3.098011 10 H 1.094251 2.193422 2.933549 4.178686 4.152144 11 H 2.135928 1.093319 2.170765 3.317917 3.778155 12 H 2.167027 1.096292 2.171535 2.506395 2.615032 13 C 2.920819 2.606357 1.528091 2.532194 2.829918 14 H 2.936844 2.860049 2.183315 3.489581 3.836719 15 H 2.748407 2.890001 2.163370 2.812625 2.668216 16 H 4.005409 3.540751 2.164142 2.741725 3.159149 17 Cl 4.058518 2.776127 1.879934 2.714604 3.714909 6 7 8 9 10 6 H 0.000000 7 H 1.777093 0.000000 8 H 4.699121 5.438831 0.000000 9 H 4.128344 4.420111 1.765200 0.000000 10 H 4.757527 4.938819 1.765836 1.771289 0.000000 11 H 3.360344 4.188613 2.455450 3.073415 2.492343 12 H 2.371947 3.583079 2.463584 2.566043 3.088337 13 C 3.482057 2.741567 4.002070 2.998348 2.759664 14 H 4.326740 3.744720 3.938133 3.261255 2.394532 15 H 3.830036 3.104925 3.829346 2.439023 2.667850 16 H 3.723997 2.496711 5.086178 4.009109 3.831577 17 Cl 2.871613 2.907249 4.808656 4.641887 4.138035 11 12 13 14 15 11 H 0.000000 12 H 1.748420 0.000000 13 C 3.186701 3.436429 0.000000 14 H 3.142124 3.877297 1.093059 0.000000 15 H 3.695199 3.591836 1.096373 1.776196 0.000000 16 H 4.061844 4.268653 1.093461 1.771390 1.774195 17 Cl 2.600907 3.322248 2.723359 2.916446 3.724251 16 17 16 H 0.000000 17 Cl 2.867499 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6390472 1.8895597 1.7553702 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.0735000302 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.83D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.005669 0.010801 0.004739 Rot= 0.999983 -0.004325 0.002264 -0.003296 Ang= -0.67 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363939410 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002259980 0.000279106 -0.003143663 2 6 -0.003141620 -0.001958721 0.004026165 3 6 0.000162782 0.004444622 0.001430568 4 6 0.000529331 -0.003161858 -0.002095153 5 1 0.000071596 0.000046605 0.000034098 6 1 -0.000005340 -0.000031604 0.000017731 7 1 -0.000033911 0.000005153 0.000017431 8 1 0.000036200 0.000036076 0.000036555 9 1 -0.000012564 0.000058688 0.000001515 10 1 0.000075979 0.000106617 0.000112462 11 1 0.000052716 0.000164176 -0.000018928 12 1 0.000101775 -0.000183417 -0.000117929 13 6 0.000128290 0.000478549 -0.000266186 14 1 -0.000167348 -0.000051269 -0.000022037 15 1 0.000018752 -0.000044147 0.000009674 16 1 0.000019668 -0.000046682 -0.000009526 17 17 -0.000096287 -0.000141894 -0.000012778 ------------------------------------------------------------------- Cartesian Forces: Max 0.004444622 RMS 0.001267992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003253898 RMS 0.000633296 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 23 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.27D-04 DEPred=-6.27D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.2810D+00 7.0156D-01 Trust test= 1.00D+00 RLast= 2.34D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00348 0.00444 0.01334 0.03621 Eigenvalues --- 0.04466 0.05252 0.05373 0.05510 0.05652 Eigenvalues --- 0.05691 0.05752 0.06985 0.07802 0.08348 Eigenvalues --- 0.11511 0.13391 0.13784 0.14448 0.14998 Eigenvalues --- 0.15161 0.15768 0.16226 0.16419 0.16748 Eigenvalues --- 0.17778 0.18327 0.19233 0.24239 0.28107 Eigenvalues --- 0.30259 0.31099 0.32410 0.33603 0.33987 Eigenvalues --- 0.34068 0.34139 0.34319 0.34408 0.34623 Eigenvalues --- 0.34669 0.34786 0.34840 0.350811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.47580856D-06 EMin= 3.21534616D-03 Quartic linear search produced a step of 0.06214. Iteration 1 RMS(Cart)= 0.00394019 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00001047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001047 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90085 0.00013 -0.00010 0.00060 0.00050 2.90134 R2 2.07057 -0.00004 0.00001 -0.00011 -0.00010 2.07047 R3 2.07231 -0.00004 -0.00003 -0.00020 -0.00022 2.07208 R4 2.06783 -0.00003 0.00002 -0.00014 -0.00012 2.06771 R5 2.94853 -0.00035 0.00039 -0.00103 -0.00064 2.94789 R6 2.06607 0.00002 -0.00004 -0.00001 -0.00005 2.06602 R7 2.07169 -0.00003 0.00002 0.00007 0.00009 2.07178 R8 2.88979 0.00008 -0.00002 0.00032 0.00030 2.89008 R9 2.88767 -0.00039 0.00013 -0.00070 -0.00058 2.88710 R10 3.55256 -0.00007 0.00003 -0.00219 -0.00215 3.55041 R11 2.07666 -0.00004 -0.00000 -0.00028 -0.00028 2.07638 R12 2.06630 -0.00003 0.00002 -0.00000 0.00001 2.06631 R13 2.06718 -0.00002 -0.00000 -0.00004 -0.00004 2.06715 R14 2.06558 0.00015 -0.00006 0.00053 0.00047 2.06605 R15 2.07184 0.00002 -0.00000 -0.00004 -0.00004 2.07180 R16 2.06634 0.00002 -0.00000 0.00003 0.00003 2.06637 A1 1.90959 -0.00003 -0.00003 -0.00021 -0.00024 1.90934 A2 1.96501 0.00002 0.00003 -0.00045 -0.00042 1.96459 A3 1.95439 -0.00023 0.00014 -0.00117 -0.00102 1.95337 A4 1.87194 0.00003 -0.00002 0.00033 0.00031 1.87225 A5 1.87586 0.00012 -0.00007 0.00066 0.00059 1.87646 A6 1.88315 0.00011 -0.00006 0.00095 0.00089 1.88404 A7 2.02848 -0.00024 0.00048 -0.00109 -0.00064 2.02784 A8 1.87656 0.00142 0.00220 0.00085 0.00305 1.87961 A9 1.91562 -0.00126 -0.00238 -0.00055 -0.00292 1.91270 A10 1.89361 0.00004 -0.00007 0.00174 0.00163 1.89525 A11 1.89173 0.00011 -0.00000 -0.00128 -0.00130 1.89043 A12 1.84962 -0.00003 -0.00020 0.00053 0.00036 1.84998 A13 1.94029 0.00059 0.00058 -0.00002 0.00053 1.94083 A14 2.00904 -0.00008 0.00034 -0.00189 -0.00156 2.00748 A15 1.87161 0.00001 0.00035 0.00069 0.00102 1.87263 A16 1.95194 -0.00147 -0.00259 0.00003 -0.00255 1.94939 A17 1.83410 0.00114 0.00188 0.00090 0.00277 1.83686 A18 1.84350 -0.00002 -0.00025 0.00063 0.00040 1.84391 A19 1.90552 0.00014 -0.00012 0.00074 0.00062 1.90614 A20 1.93629 -0.00003 0.00004 0.00012 0.00016 1.93645 A21 1.94610 -0.00007 0.00005 -0.00073 -0.00067 1.94543 A22 1.88803 -0.00003 -0.00003 0.00006 0.00003 1.88806 A23 1.88978 -0.00003 0.00005 0.00010 0.00015 1.88993 A24 1.89666 0.00002 0.00000 -0.00028 -0.00027 1.89638 A25 1.95013 -0.00006 0.00008 -0.00021 -0.00013 1.95000 A26 1.91893 0.00004 -0.00002 0.00018 0.00016 1.91909 A27 1.92299 0.00007 -0.00010 0.00060 0.00050 1.92349 A28 1.89260 -0.00003 0.00004 -0.00052 -0.00048 1.89212 A29 1.88879 0.00002 -0.00003 0.00032 0.00029 1.88907 A30 1.88897 -0.00006 0.00003 -0.00039 -0.00036 1.88861 D1 -3.11830 0.00066 0.00061 -0.00244 -0.00182 -3.12012 D2 1.03982 -0.00033 -0.00124 -0.00463 -0.00589 1.03393 D3 -0.96447 -0.00041 -0.00103 -0.00543 -0.00645 -0.97092 D4 -1.03862 0.00068 0.00058 -0.00245 -0.00186 -1.04048 D5 3.11950 -0.00030 -0.00127 -0.00464 -0.00593 3.11357 D6 1.11521 -0.00039 -0.00106 -0.00545 -0.00649 1.10872 D7 1.08701 0.00068 0.00063 -0.00240 -0.00176 1.08524 D8 -1.03806 -0.00031 -0.00122 -0.00459 -0.00583 -1.04389 D9 -3.04235 -0.00039 -0.00101 -0.00539 -0.00640 -3.04875 D10 1.91986 -0.00325 -0.00000 0.00000 0.00000 1.91986 D11 -0.32227 -0.00166 0.00282 0.00161 0.00443 -0.31783 D12 -2.36747 -0.00159 0.00270 0.00145 0.00415 -2.36333 D13 -2.24731 -0.00153 0.00311 0.00172 0.00483 -2.24248 D14 1.79375 0.00007 0.00593 0.00333 0.00926 1.80302 D15 -0.25145 0.00014 0.00581 0.00318 0.00898 -0.24247 D16 -0.24633 -0.00149 0.00284 0.00258 0.00543 -0.24091 D17 -2.48846 0.00011 0.00566 0.00419 0.00986 -2.47860 D18 1.74952 0.00018 0.00554 0.00404 0.00957 1.75910 D19 -1.09389 0.00058 0.00063 0.00052 0.00115 -1.09274 D20 0.98525 0.00061 0.00054 0.00114 0.00168 0.98693 D21 3.10194 0.00057 0.00061 0.00036 0.00098 3.10291 D22 1.17850 -0.00027 -0.00063 -0.00206 -0.00267 1.17583 D23 -3.02554 -0.00024 -0.00072 -0.00144 -0.00214 -3.02769 D24 -0.90886 -0.00028 -0.00065 -0.00221 -0.00285 -0.91170 D25 -3.11303 -0.00035 -0.00105 -0.00079 -0.00186 -3.11490 D26 -1.03389 -0.00032 -0.00114 -0.00017 -0.00134 -1.03523 D27 1.08279 -0.00036 -0.00108 -0.00095 -0.00204 1.08075 D28 -0.98718 -0.00013 -0.00152 0.00581 0.00431 -0.98287 D29 1.11519 -0.00017 -0.00143 0.00514 0.00372 1.11891 D30 -3.08747 -0.00017 -0.00146 0.00514 0.00369 -3.08379 D31 3.05969 0.00045 -0.00024 0.00747 0.00722 3.06692 D32 -1.12113 0.00040 -0.00016 0.00679 0.00664 -1.11449 D33 0.95940 0.00040 -0.00019 0.00679 0.00660 0.96600 D34 1.07386 -0.00018 -0.00106 0.00603 0.00496 1.07882 D35 -3.10696 -0.00022 -0.00098 0.00536 0.00438 -3.10258 D36 -1.02644 -0.00022 -0.00101 0.00536 0.00434 -1.02209 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.016516 0.001800 NO RMS Displacement 0.003942 0.001200 NO Predicted change in Energy=-5.762253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431859 -0.733910 0.510312 2 6 0 0.209383 0.436940 1.268692 3 6 0 1.441636 0.087906 2.159302 4 6 0 2.731174 0.658813 1.567593 5 1 0 2.912806 0.199800 0.585951 6 1 0 2.652349 1.740574 1.429009 7 1 0 3.592526 0.450039 2.208745 8 1 0 -1.267641 -0.362551 -0.093007 9 1 0 0.269467 -1.226830 -0.173416 10 1 0 -0.828888 -1.493004 1.191036 11 1 0 -0.561654 0.885487 1.900827 12 1 0 0.507967 1.216063 0.557514 13 6 0 1.587641 -1.392129 2.509035 14 1 0 0.692345 -1.782048 3.000695 15 1 0 1.764642 -1.976144 1.598221 16 1 0 2.438258 -1.539534 3.180162 17 17 0 1.214996 0.976184 3.799260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535324 0.000000 3 C 2.627648 1.559954 0.000000 4 C 3.614180 2.549117 1.529367 0.000000 5 H 3.473373 2.798369 2.156918 1.098774 0.000000 6 H 4.059484 2.773670 2.174963 1.093447 1.775548 7 H 4.525713 3.511342 2.181722 1.093887 1.777104 8 H 1.095643 2.162177 3.551899 4.448742 4.272395 9 H 1.096500 2.202594 2.923027 3.556230 3.098251 10 H 1.094186 2.192880 2.931228 4.176860 4.151144 11 H 2.138416 1.093292 2.171662 3.317400 3.777690 12 H 2.165154 1.096339 2.170300 2.504683 2.610910 13 C 2.916595 2.604522 1.527787 2.529890 2.826403 14 H 2.926505 2.856044 2.183141 3.488324 3.832644 15 H 2.747964 2.889705 2.163203 2.806800 2.660396 16 H 4.001837 3.539498 2.164249 2.742063 3.159179 17 Cl 4.056320 2.775935 1.878794 2.716589 3.716273 6 7 8 9 10 6 H 0.000000 7 H 1.776908 0.000000 8 H 4.701701 5.438712 0.000000 9 H 4.129332 4.419197 1.765261 0.000000 10 H 4.757276 4.935590 1.766125 1.771712 0.000000 11 H 3.359107 4.188274 2.455889 3.074920 2.496485 12 H 2.373392 3.581600 2.463327 2.561029 3.086677 13 C 3.480501 2.739219 3.997911 2.993401 2.754434 14 H 4.326740 3.744388 3.927787 3.249934 2.381714 15 H 3.825004 3.098430 3.828665 2.436333 2.669386 16 H 3.724444 2.496876 5.082580 4.005987 3.825315 17 Cl 2.875477 2.908473 4.806812 4.639984 4.132455 11 12 13 14 15 11 H 0.000000 12 H 1.748673 0.000000 13 C 3.190128 3.431733 0.000000 14 H 3.146103 3.871924 1.093307 0.000000 15 H 3.700291 3.585037 1.096351 1.776070 0.000000 16 H 4.064099 4.265867 1.093476 1.771788 1.773958 17 Cl 2.601684 3.326612 2.722581 2.918683 3.723295 16 17 16 H 0.000000 17 Cl 2.865046 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6388775 1.8916303 1.7558224 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1318840536 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.81D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001195 0.001174 0.001078 Rot= 1.000000 -0.000371 0.000013 -0.000234 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363944967 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002039213 0.000510578 -0.002714401 2 6 -0.002798981 -0.001749292 0.003267341 3 6 0.000309277 0.003939820 0.001198906 4 6 0.000424103 -0.002769714 -0.001752520 5 1 0.000010507 -0.000006152 0.000006188 6 1 -0.000002569 0.000007751 0.000006236 7 1 0.000009792 0.000001775 0.000001153 8 1 0.000005083 0.000009623 0.000014484 9 1 0.000007913 0.000016746 0.000020719 10 1 -0.000014108 0.000005248 -0.000018653 11 1 0.000003317 -0.000012432 -0.000026723 12 1 0.000002708 0.000001647 -0.000013778 13 6 -0.000023305 0.000128095 0.000041717 14 1 0.000030396 -0.000022701 0.000001368 15 1 -0.000000693 -0.000027333 -0.000010865 16 1 0.000005978 -0.000030206 -0.000005875 17 17 -0.000008631 -0.000003452 -0.000015298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003939820 RMS 0.001096877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002940586 RMS 0.000565843 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 23 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.56D-06 DEPred=-5.76D-06 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 1.2810D+00 9.5679D-02 Trust test= 9.64D-01 RLast= 3.19D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00333 0.00345 0.00456 0.01249 0.03626 Eigenvalues --- 0.04468 0.05245 0.05373 0.05510 0.05654 Eigenvalues --- 0.05691 0.05750 0.07096 0.07809 0.08333 Eigenvalues --- 0.11516 0.13378 0.13690 0.14451 0.14930 Eigenvalues --- 0.15149 0.15782 0.16224 0.16697 0.16759 Eigenvalues --- 0.17780 0.18275 0.19457 0.24404 0.28098 Eigenvalues --- 0.29923 0.31162 0.32731 0.33608 0.33977 Eigenvalues --- 0.34069 0.34141 0.34318 0.34407 0.34607 Eigenvalues --- 0.34675 0.34769 0.34983 0.351671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.45679169D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92292 0.07708 Iteration 1 RMS(Cart)= 0.00084360 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90134 0.00007 -0.00004 0.00027 0.00023 2.90157 R2 2.07047 -0.00001 0.00001 -0.00003 -0.00003 2.07044 R3 2.07208 -0.00002 0.00002 -0.00008 -0.00006 2.07202 R4 2.06771 -0.00001 0.00001 -0.00003 -0.00002 2.06769 R5 2.94789 0.00002 0.00005 0.00003 0.00008 2.94797 R6 2.06602 -0.00002 0.00000 -0.00006 -0.00006 2.06596 R7 2.07178 0.00001 -0.00001 0.00003 0.00002 2.07180 R8 2.89008 0.00001 -0.00002 0.00012 0.00009 2.89018 R9 2.88710 -0.00004 0.00004 -0.00027 -0.00022 2.88688 R10 3.55041 -0.00001 0.00017 -0.00031 -0.00015 3.55026 R11 2.07638 -0.00000 0.00002 -0.00002 -0.00000 2.07638 R12 2.06631 0.00001 -0.00000 0.00002 0.00002 2.06633 R13 2.06715 0.00001 0.00000 0.00002 0.00002 2.06717 R14 2.06605 -0.00002 -0.00004 -0.00001 -0.00004 2.06601 R15 2.07180 0.00002 0.00000 0.00008 0.00008 2.07188 R16 2.06637 0.00000 -0.00000 0.00003 0.00003 2.06640 A1 1.90934 -0.00002 0.00002 -0.00025 -0.00023 1.90912 A2 1.96459 -0.00003 0.00003 -0.00024 -0.00021 1.96438 A3 1.95337 0.00003 0.00008 0.00010 0.00018 1.95354 A4 1.87225 0.00002 -0.00002 0.00019 0.00016 1.87241 A5 1.87646 -0.00001 -0.00005 0.00004 -0.00000 1.87645 A6 1.88404 0.00001 -0.00007 0.00019 0.00012 1.88416 A7 2.02784 0.00008 0.00005 0.00020 0.00025 2.02810 A8 1.87961 0.00116 -0.00023 0.00023 -0.00001 1.87960 A9 1.91270 -0.00121 0.00023 -0.00051 -0.00028 1.91242 A10 1.89525 -0.00004 -0.00013 0.00035 0.00023 1.89547 A11 1.89043 0.00002 0.00010 -0.00030 -0.00020 1.89023 A12 1.84998 0.00000 -0.00003 0.00002 -0.00000 1.84998 A13 1.94083 0.00034 -0.00004 -0.00036 -0.00040 1.94043 A14 2.00748 0.00013 0.00012 0.00017 0.00029 2.00777 A15 1.87263 0.00002 -0.00008 -0.00001 -0.00009 1.87253 A16 1.94939 -0.00128 0.00020 -0.00009 0.00010 1.94950 A17 1.83686 0.00100 -0.00021 0.00027 0.00005 1.83692 A18 1.84391 -0.00008 -0.00003 0.00007 0.00004 1.84395 A19 1.90614 0.00001 -0.00005 0.00013 0.00009 1.90622 A20 1.93645 -0.00001 -0.00001 -0.00007 -0.00008 1.93637 A21 1.94543 0.00001 0.00005 -0.00004 0.00001 1.94544 A22 1.88806 0.00000 -0.00000 0.00009 0.00009 1.88816 A23 1.88993 -0.00001 -0.00001 -0.00008 -0.00010 1.88984 A24 1.89638 -0.00000 0.00002 -0.00003 -0.00001 1.89637 A25 1.95000 0.00004 0.00001 0.00024 0.00025 1.95025 A26 1.91909 0.00001 -0.00001 0.00008 0.00007 1.91916 A27 1.92349 0.00003 -0.00004 0.00028 0.00024 1.92373 A28 1.89212 -0.00003 0.00004 -0.00023 -0.00019 1.89193 A29 1.88907 -0.00003 -0.00002 -0.00013 -0.00015 1.88892 A30 1.88861 -0.00002 0.00003 -0.00026 -0.00023 1.88838 D1 -3.12012 0.00061 0.00014 0.00081 0.00095 -3.11917 D2 1.03393 -0.00030 0.00045 0.00003 0.00049 1.03442 D3 -0.97092 -0.00030 0.00050 0.00014 0.00064 -0.97028 D4 -1.04048 0.00061 0.00014 0.00072 0.00086 -1.03962 D5 3.11357 -0.00030 0.00046 -0.00006 0.00040 3.11397 D6 1.10872 -0.00030 0.00050 0.00005 0.00055 1.10927 D7 1.08524 0.00061 0.00014 0.00086 0.00099 1.08623 D8 -1.04389 -0.00030 0.00045 0.00008 0.00053 -1.04336 D9 -3.04875 -0.00030 0.00049 0.00019 0.00068 -3.04806 D10 1.91986 -0.00294 -0.00000 0.00000 -0.00000 1.91986 D11 -0.31783 -0.00157 -0.00034 0.00030 -0.00004 -0.31787 D12 -2.36333 -0.00156 -0.00032 0.00012 -0.00020 -2.36352 D13 -2.24248 -0.00139 -0.00037 0.00071 0.00034 -2.24213 D14 1.80302 -0.00002 -0.00071 0.00102 0.00031 1.80332 D15 -0.24247 -0.00001 -0.00069 0.00084 0.00014 -0.24233 D16 -0.24091 -0.00140 -0.00042 0.00077 0.00035 -0.24056 D17 -2.47860 -0.00003 -0.00076 0.00107 0.00031 -2.47828 D18 1.75910 -0.00002 -0.00074 0.00089 0.00015 1.75925 D19 -1.09274 0.00045 -0.00009 -0.00079 -0.00088 -1.09362 D20 0.98693 0.00046 -0.00013 -0.00063 -0.00076 0.98617 D21 3.10291 0.00045 -0.00008 -0.00074 -0.00082 3.10209 D22 1.17583 -0.00016 0.00021 -0.00093 -0.00073 1.17510 D23 -3.02769 -0.00016 0.00017 -0.00077 -0.00061 -3.02830 D24 -0.91170 -0.00016 0.00022 -0.00089 -0.00067 -0.91238 D25 -3.11490 -0.00030 0.00014 -0.00074 -0.00060 -3.11550 D26 -1.03523 -0.00030 0.00010 -0.00058 -0.00048 -1.03571 D27 1.08075 -0.00030 0.00016 -0.00070 -0.00054 1.08021 D28 -0.98287 -0.00021 -0.00033 -0.00127 -0.00160 -0.98447 D29 1.11891 -0.00021 -0.00029 -0.00135 -0.00163 1.11727 D30 -3.08379 -0.00021 -0.00028 -0.00145 -0.00173 -3.08552 D31 3.06692 0.00036 -0.00056 -0.00083 -0.00139 3.06553 D32 -1.11449 0.00036 -0.00051 -0.00091 -0.00142 -1.11591 D33 0.96600 0.00035 -0.00051 -0.00101 -0.00152 0.96448 D34 1.07882 -0.00016 -0.00038 -0.00114 -0.00153 1.07730 D35 -3.10258 -0.00016 -0.00034 -0.00122 -0.00156 -3.10414 D36 -1.02209 -0.00017 -0.00033 -0.00132 -0.00166 -1.02375 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003254 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-1.601256D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432034 -0.733785 0.509999 2 6 0 0.209426 0.436805 1.268843 3 6 0 1.441617 0.087638 2.159563 4 6 0 2.730938 0.658902 1.567599 5 1 0 2.913004 0.199410 0.586262 6 1 0 2.651487 1.740555 1.428453 7 1 0 3.592367 0.450974 2.208942 8 1 0 -1.267040 -0.361705 -0.093926 9 1 0 0.269632 -1.227011 -0.173108 10 1 0 -0.830195 -1.492633 1.190320 11 1 0 -0.561675 0.885583 1.900681 12 1 0 0.508388 1.215791 0.557655 13 6 0 1.587929 -1.392235 2.509340 14 1 0 0.693449 -1.782171 3.002417 15 1 0 1.763471 -1.976539 1.598377 16 1 0 2.439569 -1.539902 3.179136 17 17 0 1.214814 0.975978 3.799377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535447 0.000000 3 C 2.627997 1.559999 0.000000 4 C 3.614206 2.548844 1.529416 0.000000 5 H 3.473607 2.798501 2.157023 1.098773 0.000000 6 H 4.058820 2.772887 2.174958 1.093457 1.775614 7 H 4.526131 3.511165 2.181783 1.093899 1.777051 8 H 1.095630 2.162108 3.552034 4.448160 4.272034 9 H 1.096468 2.202528 2.922876 3.555946 3.098182 10 H 1.094176 2.193106 2.932204 4.177692 4.152040 11 H 2.138494 1.093261 2.171847 3.317172 3.777820 12 H 2.165065 1.096350 2.170197 2.503965 2.610752 13 C 2.917391 2.604706 1.527670 2.529923 2.826197 14 H 2.928818 2.857169 2.183196 3.488395 3.832870 15 H 2.747589 2.889269 2.163179 2.807576 2.660932 16 H 4.002527 3.539792 2.164330 2.741657 3.157902 17 Cl 4.056526 2.775809 1.878717 2.716616 3.716318 6 7 8 9 10 6 H 0.000000 7 H 1.776918 0.000000 8 H 4.700212 5.438519 0.000000 9 H 4.128520 4.419317 1.765329 0.000000 10 H 4.757345 4.937029 1.766103 1.771754 0.000000 11 H 3.358332 4.188076 2.455957 3.074854 2.496524 12 H 2.372033 3.580869 2.462762 2.560917 3.086686 13 C 3.480495 2.739604 3.998729 2.993448 2.756305 14 H 4.326763 3.744365 3.930468 3.251428 2.385166 15 H 3.825472 3.100076 3.828260 2.435468 2.669790 16 H 3.724406 2.496759 5.083309 4.005504 3.827398 17 Cl 2.875742 2.908242 4.806954 4.639738 4.133193 11 12 13 14 15 11 H 0.000000 12 H 1.748654 0.000000 13 C 3.190567 3.431659 0.000000 14 H 3.147391 3.872839 1.093284 0.000000 15 H 3.699924 3.584592 1.096393 1.775965 0.000000 16 H 4.065082 4.265614 1.093491 1.771683 1.773854 17 Cl 2.601756 3.326456 2.722470 2.917936 3.723275 16 17 16 H 0.000000 17 Cl 2.866073 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6385960 1.8915097 1.7557766 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1271291650 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.81D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000008 -0.000017 0.000067 Rot= 1.000000 -0.000027 0.000011 -0.000020 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363945098 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002080745 0.000571264 -0.002656609 2 6 -0.002814921 -0.001803880 0.003210392 3 6 0.000293907 0.004014299 0.001155177 4 6 0.000446461 -0.002784020 -0.001712121 5 1 -0.000003062 -0.000000079 0.000002150 6 1 0.000003548 -0.000002001 0.000004627 7 1 0.000003833 0.000001615 0.000000226 8 1 0.000000151 -0.000001859 0.000001312 9 1 0.000001000 -0.000000699 0.000000198 10 1 0.000001144 -0.000003195 0.000002443 11 1 0.000000119 -0.000009918 -0.000002872 12 1 -0.000007569 0.000001434 -0.000003967 13 6 -0.000003540 0.000023627 -0.000002526 14 1 -0.000006169 -0.000005659 -0.000003245 15 1 0.000001858 -0.000004011 -0.000000034 16 1 0.000000602 -0.000000936 0.000001692 17 17 0.000001895 0.000004018 0.000003155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004014299 RMS 0.001099159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002935471 RMS 0.000564486 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 23 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.31D-07 DEPred=-1.60D-07 R= 8.15D-01 Trust test= 8.15D-01 RLast= 5.69D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00335 0.00375 0.00475 0.01330 0.03611 Eigenvalues --- 0.04470 0.05214 0.05368 0.05507 0.05651 Eigenvalues --- 0.05695 0.05741 0.07207 0.07803 0.08236 Eigenvalues --- 0.11557 0.13297 0.13547 0.14405 0.14546 Eigenvalues --- 0.15136 0.15767 0.16235 0.16584 0.16777 Eigenvalues --- 0.17780 0.18307 0.19723 0.25049 0.28032 Eigenvalues --- 0.29307 0.31186 0.33020 0.33598 0.33943 Eigenvalues --- 0.34062 0.34140 0.34318 0.34411 0.34566 Eigenvalues --- 0.34678 0.34737 0.35002 0.355371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.84144748D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72065 0.26089 0.01846 Iteration 1 RMS(Cart)= 0.00020484 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90157 0.00001 -0.00007 0.00012 0.00004 2.90162 R2 2.07044 -0.00000 0.00001 -0.00001 -0.00000 2.07044 R3 2.07202 0.00000 0.00002 -0.00002 0.00000 2.07202 R4 2.06769 0.00000 0.00001 -0.00001 0.00000 2.06769 R5 2.94797 -0.00001 -0.00001 -0.00003 -0.00004 2.94793 R6 2.06596 -0.00001 0.00002 -0.00003 -0.00001 2.06595 R7 2.07180 0.00000 -0.00001 0.00001 0.00000 2.07180 R8 2.89018 0.00000 -0.00003 0.00002 -0.00001 2.89017 R9 2.88688 -0.00001 0.00007 -0.00011 -0.00004 2.88684 R10 3.55026 0.00000 0.00008 0.00000 0.00008 3.55034 R11 2.07638 -0.00000 0.00001 -0.00001 -0.00000 2.07638 R12 2.06633 -0.00000 -0.00001 -0.00000 -0.00001 2.06633 R13 2.06717 0.00000 -0.00001 0.00001 0.00001 2.06718 R14 2.06601 0.00001 0.00000 0.00001 0.00001 2.06602 R15 2.07188 0.00000 -0.00002 0.00003 0.00001 2.07189 R16 2.06640 0.00000 -0.00001 0.00001 -0.00000 2.06640 A1 1.90912 0.00000 0.00007 -0.00006 0.00001 1.90912 A2 1.96438 0.00000 0.00007 -0.00006 0.00001 1.96439 A3 1.95354 -0.00000 -0.00003 0.00001 -0.00002 1.95352 A4 1.87241 0.00000 -0.00005 0.00006 0.00001 1.87242 A5 1.87645 0.00000 -0.00001 0.00001 -0.00000 1.87645 A6 1.88416 0.00000 -0.00005 0.00005 0.00000 1.88416 A7 2.02810 -0.00000 -0.00006 -0.00000 -0.00006 2.02803 A8 1.87960 0.00118 -0.00005 -0.00003 -0.00009 1.87951 A9 1.91242 -0.00118 0.00013 -0.00009 0.00004 1.91246 A10 1.89547 -0.00003 -0.00009 0.00007 -0.00003 1.89545 A11 1.89023 0.00006 0.00008 0.00004 0.00012 1.89035 A12 1.84998 -0.00001 -0.00001 0.00003 0.00003 1.85000 A13 1.94043 0.00042 0.00010 -0.00002 0.00008 1.94051 A14 2.00777 0.00005 -0.00005 0.00001 -0.00004 2.00773 A15 1.87253 0.00003 0.00001 -0.00002 -0.00001 1.87252 A16 1.94950 -0.00128 0.00002 0.00003 0.00005 1.94954 A17 1.83692 0.00098 -0.00007 -0.00000 -0.00007 1.83685 A18 1.84395 -0.00005 -0.00002 0.00000 -0.00002 1.84393 A19 1.90622 -0.00001 -0.00004 0.00001 -0.00002 1.90620 A20 1.93637 0.00000 0.00002 0.00001 0.00002 1.93640 A21 1.94544 0.00000 0.00001 0.00000 0.00001 1.94545 A22 1.88816 0.00000 -0.00003 0.00004 0.00001 1.88817 A23 1.88984 0.00000 0.00002 -0.00003 -0.00000 1.88983 A24 1.89637 -0.00000 0.00001 -0.00004 -0.00003 1.89634 A25 1.95025 0.00000 -0.00007 0.00008 0.00001 1.95026 A26 1.91916 0.00000 -0.00002 0.00003 0.00001 1.91917 A27 1.92373 0.00000 -0.00008 0.00009 0.00002 1.92375 A28 1.89193 -0.00000 0.00006 -0.00010 -0.00004 1.89189 A29 1.88892 -0.00000 0.00004 -0.00002 0.00001 1.88893 A30 1.88838 -0.00000 0.00007 -0.00008 -0.00001 1.88837 D1 -3.11917 0.00059 -0.00023 0.00007 -0.00016 -3.11934 D2 1.03442 -0.00029 -0.00003 0.00001 -0.00002 1.03440 D3 -0.97028 -0.00030 -0.00006 0.00004 -0.00002 -0.97030 D4 -1.03962 0.00059 -0.00021 0.00007 -0.00014 -1.03976 D5 3.11397 -0.00029 -0.00000 0.00001 0.00000 3.11398 D6 1.10927 -0.00030 -0.00004 0.00004 0.00000 1.10927 D7 1.08623 0.00059 -0.00024 0.00010 -0.00015 1.08609 D8 -1.04336 -0.00029 -0.00004 0.00004 -0.00000 -1.04336 D9 -3.04806 -0.00030 -0.00007 0.00007 -0.00001 -3.04807 D10 1.91986 -0.00294 0.00000 0.00000 0.00000 1.91986 D11 -0.31787 -0.00156 -0.00007 -0.00003 -0.00010 -0.31797 D12 -2.36352 -0.00154 -0.00002 -0.00002 -0.00004 -2.36357 D13 -2.24213 -0.00141 -0.00018 0.00000 -0.00018 -2.24231 D14 1.80332 -0.00003 -0.00026 -0.00002 -0.00028 1.80304 D15 -0.24233 -0.00001 -0.00021 -0.00002 -0.00022 -0.24255 D16 -0.24056 -0.00141 -0.00020 0.00009 -0.00010 -0.24066 D17 -2.47828 -0.00003 -0.00027 0.00007 -0.00020 -2.47849 D18 1.75925 -0.00001 -0.00022 0.00007 -0.00015 1.75910 D19 -1.09362 0.00048 0.00022 0.00003 0.00026 -1.09336 D20 0.98617 0.00048 0.00018 0.00010 0.00028 0.98645 D21 3.10209 0.00048 0.00021 0.00006 0.00027 3.10236 D22 1.17510 -0.00018 0.00025 0.00005 0.00030 1.17540 D23 -3.02830 -0.00017 0.00021 0.00011 0.00032 -3.02797 D24 -0.91238 -0.00017 0.00024 0.00007 0.00031 -0.91206 D25 -3.11550 -0.00030 0.00020 0.00007 0.00027 -3.11523 D26 -1.03571 -0.00030 0.00016 0.00013 0.00029 -1.03542 D27 1.08021 -0.00030 0.00019 0.00009 0.00028 1.08049 D28 -0.98447 -0.00018 0.00037 0.00007 0.00044 -0.98404 D29 1.11727 -0.00019 0.00039 0.00001 0.00040 1.11767 D30 -3.08552 -0.00018 0.00042 -0.00001 0.00040 -3.08512 D31 3.06553 0.00035 0.00025 0.00006 0.00032 3.06585 D32 -1.11591 0.00035 0.00027 0.00001 0.00028 -1.11563 D33 0.96448 0.00035 0.00030 -0.00002 0.00028 0.96476 D34 1.07730 -0.00016 0.00033 0.00005 0.00039 1.07768 D35 -3.10414 -0.00016 0.00035 -0.00001 0.00035 -3.10379 D36 -1.02375 -0.00016 0.00038 -0.00003 0.00035 -1.02340 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000640 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-1.102431D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5354 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.56 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5277 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8787 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0988 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0964 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3843 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.5506 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9298 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2814 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5129 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9542 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2013 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.6931 -DE/DX = 0.0012 ! ! A9 A(1,2,12) 109.5736 -DE/DX = -0.0012 ! ! A10 A(3,2,11) 108.6025 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.3023 -DE/DX = 0.0001 ! ! A12 A(11,2,12) 105.9959 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1782 -DE/DX = 0.0004 ! ! A14 A(2,3,13) 115.0369 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 107.2883 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.6978 -DE/DX = -0.0013 ! ! A17 A(4,3,17) 105.2475 -DE/DX = 0.001 ! ! A18 A(13,3,17) 105.6504 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.2185 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9459 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4653 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1834 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2796 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6541 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.7409 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9595 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.2217 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3997 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2272 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.196 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.7154 -DE/DX = 0.0006 ! ! D2 D(8,1,2,11) 59.2679 -DE/DX = -0.0003 ! ! D3 D(8,1,2,12) -55.5931 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -59.5658 -DE/DX = 0.0006 ! ! D5 D(9,1,2,11) 178.4175 -DE/DX = -0.0003 ! ! D6 D(9,1,2,12) 63.5565 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 62.2366 -DE/DX = 0.0006 ! ! D8 D(10,1,2,11) -59.7801 -DE/DX = -0.0003 ! ! D9 D(10,1,2,12) -174.6411 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) 109.9998 -DE/DX = -0.0029 ! ! D11 D(1,2,3,13) -18.2127 -DE/DX = -0.0016 ! ! D12 D(1,2,3,17) -135.4199 -DE/DX = -0.0015 ! ! D13 D(11,2,3,4) -128.4648 -DE/DX = -0.0014 ! ! D14 D(11,2,3,13) 103.3228 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -13.8845 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -13.7828 -DE/DX = -0.0014 ! ! D17 D(12,2,3,13) -141.9952 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 100.7975 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.6597 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) 56.5034 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 177.7367 -DE/DX = 0.0005 ! ! D22 D(13,3,4,5) 67.3283 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -173.5086 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -52.2753 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -178.5049 -DE/DX = -0.0003 ! ! D26 D(17,3,4,6) -59.3419 -DE/DX = -0.0003 ! ! D27 D(17,3,4,7) 61.8915 -DE/DX = -0.0003 ! ! D28 D(2,3,13,14) -56.4062 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 64.015 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -176.7873 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 175.6418 -DE/DX = 0.0003 ! ! D32 D(4,3,13,15) -63.937 -DE/DX = 0.0003 ! ! D33 D(4,3,13,16) 55.2607 -DE/DX = 0.0003 ! ! D34 D(17,3,13,14) 61.7246 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -177.8542 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -58.6565 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01149922 RMS(Int)= 0.00789050 Iteration 2 RMS(Cart)= 0.00008719 RMS(Int)= 0.00789030 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00789030 Iteration 1 RMS(Cart)= 0.00770721 RMS(Int)= 0.00529016 Iteration 2 RMS(Cart)= 0.00516784 RMS(Int)= 0.00584518 Iteration 3 RMS(Cart)= 0.00346583 RMS(Int)= 0.00672577 Iteration 4 RMS(Cart)= 0.00232473 RMS(Int)= 0.00746832 Iteration 5 RMS(Cart)= 0.00155949 RMS(Int)= 0.00801547 Iteration 6 RMS(Cart)= 0.00104623 RMS(Int)= 0.00840013 Iteration 7 RMS(Cart)= 0.00070193 RMS(Int)= 0.00866501 Iteration 8 RMS(Cart)= 0.00047095 RMS(Int)= 0.00884551 Iteration 9 RMS(Cart)= 0.00031599 RMS(Int)= 0.00896778 Iteration 10 RMS(Cart)= 0.00021202 RMS(Int)= 0.00905033 Iteration 11 RMS(Cart)= 0.00014226 RMS(Int)= 0.00910594 Iteration 12 RMS(Cart)= 0.00009545 RMS(Int)= 0.00914335 Iteration 13 RMS(Cart)= 0.00006405 RMS(Int)= 0.00916849 Iteration 14 RMS(Cart)= 0.00004297 RMS(Int)= 0.00918538 Iteration 15 RMS(Cart)= 0.00002883 RMS(Int)= 0.00919672 Iteration 16 RMS(Cart)= 0.00001935 RMS(Int)= 0.00920434 Iteration 17 RMS(Cart)= 0.00001298 RMS(Int)= 0.00920945 Iteration 18 RMS(Cart)= 0.00000871 RMS(Int)= 0.00921288 Iteration 19 RMS(Cart)= 0.00000584 RMS(Int)= 0.00921518 Iteration 20 RMS(Cart)= 0.00000392 RMS(Int)= 0.00921673 Iteration 21 RMS(Cart)= 0.00000263 RMS(Int)= 0.00921776 Iteration 22 RMS(Cart)= 0.00000177 RMS(Int)= 0.00921846 Iteration 23 RMS(Cart)= 0.00000118 RMS(Int)= 0.00921892 Iteration 24 RMS(Cart)= 0.00000079 RMS(Int)= 0.00921924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448804 -0.742547 0.528571 2 6 0 0.235313 0.432416 1.242331 3 6 0 1.456157 0.072033 2.144120 4 6 0 2.738082 0.686817 1.580165 5 1 0 2.944727 0.250336 0.593157 6 1 0 2.632750 1.768538 1.459691 7 1 0 3.596127 0.489022 2.229225 8 1 0 -1.282942 -0.366134 -0.073864 9 1 0 0.228821 -1.274671 -0.149735 10 1 0 -0.856402 -1.469859 1.237282 11 1 0 -0.537453 0.889345 1.866242 12 1 0 0.549514 1.207449 0.533382 13 6 0 1.582311 -1.409631 2.494117 14 1 0 0.676594 -1.791159 2.973108 15 1 0 1.765713 -1.994615 1.585133 16 1 0 2.422226 -1.566657 3.176496 17 17 0 1.222414 0.964975 3.780509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535581 0.000000 3 C 2.627245 1.559986 0.000000 4 C 3.647626 2.538248 1.529489 0.000000 5 H 3.536388 2.792043 2.157109 1.098819 0.000000 6 H 4.082708 2.753211 2.175072 1.093494 1.775710 7 H 4.557461 3.503174 2.181878 1.093911 1.777079 8 H 1.095629 2.162210 3.551634 4.473607 4.324134 9 H 1.096554 2.202734 2.929460 3.624415 3.202137 10 H 1.094253 2.193289 2.923647 4.205845 4.221676 11 H 2.111941 1.093260 2.172486 3.294236 3.762267 12 H 2.190695 1.096361 2.169250 2.481259 2.580055 13 C 2.904101 2.602789 1.527659 2.562462 2.867981 14 H 2.888230 2.852122 2.183214 3.511465 3.869921 15 H 2.754647 2.889657 2.163175 2.852298 2.722847 16 H 3.991676 3.538343 2.164347 2.779601 3.201267 17 Cl 4.035308 2.774948 1.878763 2.686287 3.692734 6 7 8 9 10 6 H 0.000000 7 H 1.776918 0.000000 8 H 4.716064 5.462675 0.000000 9 H 4.198838 4.484285 1.765397 0.000000 10 H 4.765591 4.964491 1.766140 1.771899 0.000000 11 H 3.314883 4.168752 2.428167 3.055210 2.462349 12 H 2.347923 3.560038 2.490543 2.594304 3.104843 13 C 3.503458 2.780378 3.986614 2.973232 2.744191 14 H 4.334560 3.778393 3.892881 3.196781 2.338034 15 H 3.863782 3.151781 3.833865 2.426958 2.696638 16 H 3.757028 2.549742 5.072905 3.995009 3.810423 17 Cl 2.832129 2.875331 4.785902 4.631421 4.088752 11 12 13 14 15 11 H 0.000000 12 H 1.749058 0.000000 13 C 3.189502 3.429324 0.000000 14 H 3.143909 3.867824 1.093306 0.000000 15 H 3.701462 3.583090 1.096401 1.775965 0.000000 16 H 4.063054 4.264829 1.093505 1.771722 1.773864 17 Cl 2.601398 3.324970 2.724534 2.923369 3.724785 16 17 16 H 0.000000 17 Cl 2.865927 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6318590 1.8930990 1.7693181 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3823646556 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.75D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.002814 -0.006257 -0.011500 Rot= 1.000000 -0.000311 -0.000631 -0.000034 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362636187 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004151364 0.001041740 -0.006248940 2 6 -0.006756003 -0.003375439 0.007083766 3 6 -0.001898756 0.009039130 0.002076765 4 6 0.002497376 -0.007598556 -0.003207613 5 1 0.000454428 0.000033379 -0.000294338 6 1 -0.000467845 -0.000501235 0.000248803 7 1 0.000159532 0.000015790 -0.000085819 8 1 -0.000023762 -0.000054279 -0.000036085 9 1 -0.000372836 -0.000419653 -0.000232556 10 1 0.000202157 0.000552442 0.000133014 11 1 0.001517391 0.002320073 0.000883203 12 1 -0.001110296 -0.002076054 -0.001806141 13 6 0.003183793 0.001246548 -0.001035875 14 1 0.000184419 0.000560289 -0.000099051 15 1 0.000019110 -0.000087827 -0.000057686 16 1 0.000126764 -0.000095931 -0.000024094 17 17 -0.001866837 -0.000600418 0.002702645 ------------------------------------------------------------------- Cartesian Forces: Max 0.009039130 RMS 0.002699487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006944584 RMS 0.001674845 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 24 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00335 0.00375 0.00475 0.01336 0.03552 Eigenvalues --- 0.04503 0.05214 0.05368 0.05505 0.05651 Eigenvalues --- 0.05695 0.05741 0.07299 0.07778 0.08203 Eigenvalues --- 0.11558 0.13274 0.13529 0.14404 0.14537 Eigenvalues --- 0.15123 0.15762 0.16234 0.16576 0.16777 Eigenvalues --- 0.17774 0.18285 0.19751 0.24994 0.28034 Eigenvalues --- 0.29306 0.31187 0.33042 0.33597 0.33944 Eigenvalues --- 0.34062 0.34139 0.34318 0.34414 0.34566 Eigenvalues --- 0.34682 0.34737 0.35001 0.355391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24151412D-03 EMin= 3.35214706D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03420939 RMS(Int)= 0.00071515 Iteration 2 RMS(Cart)= 0.00076020 RMS(Int)= 0.00015959 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015959 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000999 Iteration 4 RMS(Cart)= 0.00000343 RMS(Int)= 0.00001109 Iteration 5 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001190 Iteration 6 RMS(Cart)= 0.00000154 RMS(Int)= 0.00001247 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001286 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90183 0.00035 0.00000 0.00022 0.00022 2.90205 R2 2.07044 0.00002 0.00000 -0.00007 -0.00007 2.07037 R3 2.07219 0.00012 0.00000 -0.00086 -0.00086 2.07132 R4 2.06784 -0.00036 0.00000 0.00011 0.00011 2.06795 R5 2.94795 0.00154 0.00000 0.00458 0.00458 2.95253 R6 2.06596 0.00040 0.00000 -0.00094 -0.00094 2.06502 R7 2.07182 -0.00062 0.00000 0.00039 0.00039 2.07221 R8 2.89032 0.00021 0.00000 -0.00001 -0.00001 2.89031 R9 2.88686 -0.00156 0.00000 -0.00014 -0.00014 2.88671 R10 3.55035 0.00230 0.00000 -0.00053 -0.00053 3.54982 R11 2.07647 0.00034 0.00000 -0.00040 -0.00040 2.07606 R12 2.06640 -0.00048 0.00000 0.00017 0.00017 2.06657 R13 2.06719 0.00007 0.00000 0.00012 0.00012 2.06731 R14 2.06605 -0.00039 0.00000 -0.00048 -0.00048 2.06557 R15 2.07190 0.00010 0.00000 0.00035 0.00035 2.07225 R16 2.06643 0.00010 0.00000 0.00004 0.00004 2.06647 A1 1.90910 0.00005 0.00000 -0.00120 -0.00120 1.90790 A2 1.96441 0.00103 0.00000 -0.00013 -0.00013 1.96427 A3 1.95355 -0.00090 0.00000 0.00099 0.00099 1.95454 A4 1.87241 -0.00037 0.00000 0.00053 0.00053 1.87295 A5 1.87642 0.00021 0.00000 -0.00057 -0.00057 1.87584 A6 1.88418 -0.00003 0.00000 0.00036 0.00036 1.88454 A7 2.02705 0.00147 0.00000 0.00679 0.00643 2.03348 A8 1.84435 0.00348 0.00000 0.03560 0.03552 1.87987 A9 1.94767 -0.00448 0.00000 -0.04028 -0.04012 1.90755 A10 1.89635 -0.00185 0.00000 0.00025 -0.00026 1.89609 A11 1.88897 0.00129 0.00000 0.00077 0.00050 1.88947 A12 1.85058 0.00003 0.00000 -0.00216 -0.00175 1.84883 A13 1.92828 0.00261 0.00000 0.01043 0.00999 1.93827 A14 2.00549 0.00241 0.00000 0.00423 0.00404 2.00953 A15 1.87165 -0.00134 0.00000 0.00603 0.00570 1.87735 A16 1.98790 -0.00683 0.00000 -0.04313 -0.04298 1.94492 A17 1.80738 0.00383 0.00000 0.03155 0.03135 1.83873 A18 1.84595 -0.00037 0.00000 -0.00344 -0.00306 1.84289 A19 1.90621 0.00072 0.00000 -0.00094 -0.00094 1.90526 A20 1.93640 -0.00096 0.00000 0.00054 0.00054 1.93694 A21 1.94547 0.00027 0.00000 0.00024 0.00024 1.94570 A22 1.88820 0.00009 0.00000 0.00022 0.00022 1.88842 A23 1.88981 -0.00036 0.00000 0.00062 0.00062 1.89042 A24 1.89631 0.00025 0.00000 -0.00066 -0.00066 1.89565 A25 1.95026 -0.00068 0.00000 0.00195 0.00195 1.95222 A26 1.91915 0.00017 0.00000 -0.00004 -0.00004 1.91911 A27 1.92375 0.00019 0.00000 0.00000 0.00000 1.92376 A28 1.89189 0.00024 0.00000 -0.00103 -0.00103 1.89086 A29 1.88893 0.00019 0.00000 -0.00033 -0.00033 1.88860 A30 1.88836 -0.00010 0.00000 -0.00065 -0.00065 1.88772 D1 -3.13706 0.00053 0.00000 0.01225 0.01229 -3.12476 D2 1.04277 -0.00058 0.00000 -0.01841 -0.01867 1.02410 D3 -0.96093 -0.00039 0.00000 -0.01618 -0.01596 -0.97689 D4 -1.05750 0.00075 0.00000 0.01203 0.01207 -1.04543 D5 3.12232 -0.00036 0.00000 -0.01863 -0.01889 3.10344 D6 1.11862 -0.00016 0.00000 -0.01640 -0.01618 1.10244 D7 1.06841 0.00080 0.00000 0.01314 0.01318 1.08158 D8 -1.03496 -0.00031 0.00000 -0.01752 -0.01778 -1.05274 D9 -3.03866 -0.00011 0.00000 -0.01529 -0.01507 -3.05373 D10 2.00712 -0.00694 0.00000 0.00000 0.00000 2.00713 D11 -0.27156 -0.00184 0.00000 0.04762 0.04778 -0.22378 D12 -2.31777 -0.00189 0.00000 0.04531 0.04530 -2.27247 D13 -2.20085 -0.00286 0.00000 0.05067 0.05061 -2.15024 D14 1.80365 0.00224 0.00000 0.09829 0.09838 1.90203 D15 -0.24256 0.00220 0.00000 0.09599 0.09590 -0.14666 D16 -0.19877 -0.00310 0.00000 0.04867 0.04868 -0.15009 D17 -2.47746 0.00200 0.00000 0.09629 0.09646 -2.38100 D18 1.75952 0.00196 0.00000 0.09398 0.09398 1.85350 D19 -1.10728 0.00068 0.00000 0.01212 0.01219 -1.09509 D20 0.97257 0.00065 0.00000 0.01212 0.01219 0.98476 D21 3.08845 0.00049 0.00000 0.01182 0.01189 3.10034 D22 1.18064 0.00042 0.00000 -0.01045 -0.01024 1.17039 D23 -3.02269 0.00040 0.00000 -0.01045 -0.01024 -3.03294 D24 -0.90681 0.00023 0.00000 -0.01075 -0.01055 -0.91736 D25 -3.10653 -0.00091 0.00000 -0.01581 -0.01609 -3.12262 D26 -1.02668 -0.00093 0.00000 -0.01581 -0.01608 -1.04276 D27 1.08921 -0.00110 0.00000 -0.01612 -0.01639 1.07282 D28 -0.97834 -0.00003 0.00000 -0.01631 -0.01617 -0.99451 D29 1.12336 -0.00006 0.00000 -0.01636 -0.01622 1.10715 D30 -3.07943 0.00004 0.00000 -0.01718 -0.01704 -3.09647 D31 3.05543 0.00042 0.00000 0.00570 0.00567 3.06111 D32 -1.12605 0.00040 0.00000 0.00565 0.00563 -1.12042 D33 0.95434 0.00049 0.00000 0.00483 0.00480 0.95914 D34 1.08239 -0.00058 0.00000 -0.00875 -0.00887 1.07352 D35 -3.09909 -0.00060 0.00000 -0.00880 -0.00892 -3.10801 D36 -1.01870 -0.00051 0.00000 -0.00963 -0.00974 -1.02844 Item Value Threshold Converged? Maximum Force 0.003761 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.117883 0.001800 NO RMS Displacement 0.034208 0.001200 NO Predicted change in Energy=-6.557020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467567 -0.742794 0.540176 2 6 0 0.225116 0.435341 1.240571 3 6 0 1.443785 0.085166 2.153447 4 6 0 2.737507 0.679884 1.594948 5 1 0 2.943773 0.235309 0.611719 6 1 0 2.648077 1.762422 1.468322 7 1 0 3.588723 0.474172 2.250612 8 1 0 -1.288814 -0.364491 -0.078499 9 1 0 0.209936 -1.296405 -0.120077 10 1 0 -0.894977 -1.451288 1.256325 11 1 0 -0.525863 0.951726 1.843483 12 1 0 0.556954 1.160168 0.487599 13 6 0 1.606085 -1.398646 2.478209 14 1 0 0.712062 -1.811481 2.952613 15 1 0 1.801105 -1.963838 1.558952 16 1 0 2.451760 -1.547085 3.155411 17 17 0 1.177487 0.937496 3.806119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535697 0.000000 3 C 2.634659 1.562409 0.000000 4 C 3.661838 2.549019 1.529486 0.000000 5 H 3.549514 2.797600 2.156254 1.098605 0.000000 6 H 4.104242 2.771959 2.175524 1.093582 1.775748 7 H 4.567285 3.512200 2.182092 1.093975 1.777354 8 H 1.095590 2.161402 3.556806 4.483570 4.330237 9 H 1.096097 2.202393 2.932581 3.638082 3.218002 10 H 1.094310 2.194135 2.938593 4.225104 4.242185 11 H 2.138552 1.092761 2.174056 3.284091 3.750850 12 H 2.161868 1.096566 2.171900 2.492329 2.562747 13 C 2.913100 2.608129 1.527583 2.525975 2.818334 14 H 2.890237 2.866429 2.184343 3.486055 3.827489 15 H 2.770510 2.888108 2.163219 2.804890 2.653148 16 H 4.001101 3.543244 2.164299 2.734244 3.144739 17 Cl 4.024420 2.782303 1.878485 2.718327 3.717126 6 7 8 9 10 6 H 0.000000 7 H 1.776620 0.000000 8 H 4.734503 5.469779 0.000000 9 H 4.221844 4.491248 1.765345 0.000000 10 H 4.788122 4.979917 1.765784 1.771809 0.000000 11 H 3.297252 4.162167 2.451231 3.074258 2.501095 12 H 2.386906 3.573573 2.460063 2.554299 3.085247 13 C 3.478214 2.736805 3.998334 2.951403 2.784077 14 H 4.327130 3.740614 3.909594 3.155766 2.364256 15 H 3.822380 3.101269 3.845355 2.407577 2.761005 16 H 3.719899 2.489343 5.084152 3.977115 3.849202 17 Cl 2.882435 2.906602 4.782056 4.619684 4.062369 11 12 13 14 15 11 H 0.000000 12 H 1.747674 0.000000 13 C 3.236099 3.407453 0.000000 14 H 3.224584 3.864071 1.093055 0.000000 15 H 3.741157 3.529181 1.096589 1.775251 0.000000 16 H 4.102616 4.246967 1.093528 1.771322 1.773617 17 Cl 2.598758 3.383374 2.721140 2.915812 3.722418 16 17 16 H 0.000000 17 Cl 2.867113 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5887689 1.9069130 1.7579966 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.0418981703 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.70D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.007254 0.011426 0.005281 Rot= 0.999982 -0.004421 0.002129 -0.003326 Ang= -0.68 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363294017 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001767782 0.000449532 -0.001907353 2 6 -0.002393959 -0.001617174 0.002571690 3 6 0.000156108 0.003425513 0.000897962 4 6 0.000458606 -0.002100207 -0.001372084 5 1 0.000014360 0.000003833 -0.000007876 6 1 -0.000022045 0.000011524 -0.000073810 7 1 -0.000062047 0.000012271 0.000009570 8 1 -0.000030691 -0.000013554 -0.000029903 9 1 -0.000005581 -0.000036141 -0.000029000 10 1 0.000018857 -0.000018842 0.000021301 11 1 0.000065447 0.000356152 0.000090748 12 1 0.000172249 -0.000111222 0.000002113 13 6 0.000043644 -0.000389876 -0.000154732 14 1 -0.000018794 0.000068511 0.000018477 15 1 0.000017692 0.000065473 0.000012294 16 1 -0.000009450 0.000044175 -0.000008096 17 17 -0.000172177 -0.000149967 -0.000041299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003425513 RMS 0.000901358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002239075 RMS 0.000437553 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 24 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.58D-04 DEPred=-6.56D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.2810D+00 7.1720D-01 Trust test= 1.00D+00 RLast= 2.39D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00374 0.00476 0.01304 0.03610 Eigenvalues --- 0.04464 0.05209 0.05365 0.05501 0.05654 Eigenvalues --- 0.05696 0.05743 0.07189 0.07830 0.08254 Eigenvalues --- 0.11605 0.13326 0.13524 0.14378 0.14592 Eigenvalues --- 0.15142 0.15767 0.16233 0.16581 0.16781 Eigenvalues --- 0.17781 0.18254 0.19715 0.25034 0.28095 Eigenvalues --- 0.29421 0.31194 0.33072 0.33598 0.33936 Eigenvalues --- 0.34058 0.34140 0.34318 0.34411 0.34572 Eigenvalues --- 0.34674 0.34737 0.34993 0.356011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.41338105D-06 EMin= 3.35325833D-03 Quartic linear search produced a step of 0.06836. Iteration 1 RMS(Cart)= 0.00374633 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001244 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90205 -0.00020 0.00002 -0.00105 -0.00103 2.90102 R2 2.07037 0.00004 -0.00000 0.00014 0.00013 2.07050 R3 2.07132 0.00003 -0.00006 0.00006 0.00000 2.07133 R4 2.06795 0.00002 0.00001 0.00014 0.00015 2.06809 R5 2.95253 -0.00033 0.00031 -0.00066 -0.00035 2.95218 R6 2.06502 0.00017 -0.00006 0.00040 0.00034 2.06536 R7 2.07221 -0.00002 0.00003 0.00018 0.00021 2.07242 R8 2.89031 0.00005 -0.00000 0.00019 0.00019 2.89050 R9 2.88671 0.00018 -0.00001 0.00124 0.00123 2.88795 R10 3.54982 -0.00008 -0.00004 -0.00256 -0.00259 3.54723 R11 2.07606 0.00001 -0.00003 -0.00011 -0.00014 2.07592 R12 2.06657 0.00002 0.00001 0.00013 0.00015 2.06672 R13 2.06731 -0.00004 0.00001 -0.00011 -0.00010 2.06721 R14 2.06557 -0.00000 -0.00003 0.00006 0.00003 2.06561 R15 2.07225 -0.00004 0.00002 -0.00024 -0.00021 2.07204 R16 2.06647 -0.00002 0.00000 0.00000 0.00000 2.06647 A1 1.90790 0.00004 -0.00008 0.00053 0.00045 1.90835 A2 1.96427 0.00004 -0.00001 -0.00038 -0.00039 1.96389 A3 1.95454 -0.00003 0.00007 0.00041 0.00048 1.95502 A4 1.87295 -0.00003 0.00004 -0.00025 -0.00021 1.87274 A5 1.87584 0.00000 -0.00004 -0.00008 -0.00012 1.87572 A6 1.88454 -0.00002 0.00002 -0.00026 -0.00024 1.88430 A7 2.03348 -0.00002 0.00044 0.00003 0.00044 2.03392 A8 1.87987 0.00104 0.00243 0.00208 0.00450 1.88438 A9 1.90755 -0.00082 -0.00274 0.00026 -0.00247 1.90507 A10 1.89609 -0.00008 -0.00002 0.00111 0.00105 1.89714 A11 1.88947 -0.00008 0.00003 -0.00288 -0.00287 1.88660 A12 1.84883 -0.00003 -0.00012 -0.00064 -0.00072 1.84811 A13 1.93827 0.00031 0.00068 -0.00085 -0.00020 1.93807 A14 2.00953 0.00003 0.00028 -0.00136 -0.00110 2.00842 A15 1.87735 -0.00006 0.00039 0.00002 0.00039 1.87774 A16 1.94492 -0.00100 -0.00294 0.00054 -0.00239 1.94253 A17 1.83873 0.00087 0.00214 0.00140 0.00353 1.84226 A18 1.84289 -0.00003 -0.00021 0.00058 0.00040 1.84330 A19 1.90526 0.00002 -0.00006 -0.00021 -0.00027 1.90499 A20 1.93694 0.00001 0.00004 0.00032 0.00035 1.93729 A21 1.94570 -0.00005 0.00002 -0.00030 -0.00029 1.94542 A22 1.88842 -0.00003 0.00001 -0.00023 -0.00022 1.88820 A23 1.89042 0.00002 0.00004 0.00022 0.00026 1.89068 A24 1.89565 0.00003 -0.00005 0.00021 0.00016 1.89581 A25 1.95222 -0.00008 0.00013 -0.00057 -0.00044 1.95177 A26 1.91911 -0.00004 -0.00000 -0.00012 -0.00012 1.91899 A27 1.92376 -0.00004 0.00000 -0.00029 -0.00029 1.92347 A28 1.89086 0.00008 -0.00007 0.00073 0.00066 1.89152 A29 1.88860 0.00005 -0.00002 0.00007 0.00004 1.88864 A30 1.88772 0.00004 -0.00004 0.00023 0.00018 1.88790 D1 -3.12476 0.00050 0.00084 -0.00013 0.00072 -3.12405 D2 1.02410 -0.00021 -0.00128 -0.00326 -0.00456 1.01954 D3 -0.97689 -0.00031 -0.00109 -0.00376 -0.00483 -0.98173 D4 -1.04543 0.00051 0.00083 -0.00032 0.00051 -1.04492 D5 3.10344 -0.00020 -0.00129 -0.00345 -0.00477 3.09867 D6 1.10244 -0.00030 -0.00111 -0.00395 -0.00504 1.09741 D7 1.08158 0.00049 0.00090 -0.00063 0.00027 1.08186 D8 -1.05274 -0.00021 -0.00122 -0.00377 -0.00500 -1.05774 D9 -3.05373 -0.00031 -0.00103 -0.00426 -0.00527 -3.05901 D10 2.00713 -0.00224 0.00000 0.00000 -0.00000 2.00713 D11 -0.22378 -0.00114 0.00327 0.00116 0.00444 -0.21934 D12 -2.27247 -0.00108 0.00310 0.00123 0.00433 -2.26814 D13 -2.15024 -0.00094 0.00346 0.00366 0.00712 -2.14313 D14 1.90203 0.00016 0.00673 0.00483 0.01156 1.91359 D15 -0.14666 0.00022 0.00656 0.00489 0.01144 -0.13521 D16 -0.15009 -0.00106 0.00333 0.00199 0.00531 -0.14478 D17 -2.38100 0.00004 0.00659 0.00315 0.00975 -2.37125 D18 1.85350 0.00010 0.00642 0.00322 0.00964 1.86314 D19 -1.09509 0.00035 0.00083 -0.00447 -0.00363 -1.09873 D20 0.98476 0.00033 0.00083 -0.00470 -0.00386 0.98091 D21 3.10034 0.00035 0.00081 -0.00442 -0.00360 3.09674 D22 1.17039 -0.00018 -0.00070 -0.00658 -0.00726 1.16313 D23 -3.03294 -0.00020 -0.00070 -0.00680 -0.00749 -3.04042 D24 -0.91736 -0.00018 -0.00072 -0.00653 -0.00723 -0.92459 D25 -3.12262 -0.00022 -0.00110 -0.00487 -0.00599 -3.12860 D26 -1.04276 -0.00023 -0.00110 -0.00509 -0.00621 -1.04897 D27 1.07282 -0.00022 -0.00112 -0.00481 -0.00595 1.06686 D28 -0.99451 -0.00013 -0.00111 0.00011 -0.00099 -0.99550 D29 1.10715 -0.00011 -0.00111 0.00058 -0.00052 1.10663 D30 -3.09647 -0.00011 -0.00116 0.00060 -0.00055 -3.09702 D31 3.06111 0.00031 0.00039 0.00198 0.00237 3.06347 D32 -1.12042 0.00033 0.00038 0.00245 0.00283 -1.11759 D33 0.95914 0.00033 0.00033 0.00247 0.00280 0.96194 D34 1.07352 -0.00021 -0.00061 -0.00024 -0.00086 1.07266 D35 -3.10801 -0.00019 -0.00061 0.00023 -0.00039 -3.10840 D36 -1.02844 -0.00020 -0.00067 0.00025 -0.00042 -1.02886 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.014588 0.001800 NO RMS Displacement 0.003748 0.001200 NO Predicted change in Energy=-6.305416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468382 -0.742514 0.542518 2 6 0 0.224641 0.435507 1.241571 3 6 0 1.442947 0.086257 2.154973 4 6 0 2.736819 0.680142 1.595654 5 1 0 2.944742 0.231394 0.614754 6 1 0 2.646536 1.762065 1.463819 7 1 0 3.587138 0.478159 2.253549 8 1 0 -1.289043 -0.364732 -0.077377 9 1 0 0.209329 -1.297208 -0.116613 10 1 0 -0.896713 -1.450261 1.258975 11 1 0 -0.523998 0.959446 1.841194 12 1 0 0.561034 1.155154 0.485499 13 6 0 1.607103 -1.398861 2.475874 14 1 0 0.713229 -1.813702 2.948845 15 1 0 1.803578 -1.961060 1.555226 16 1 0 2.452535 -1.547713 3.153292 17 17 0 1.173651 0.933582 3.808175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535151 0.000000 3 C 2.634397 1.562225 0.000000 4 C 3.661469 2.548776 1.529588 0.000000 5 H 3.550089 2.798842 2.156091 1.098532 0.000000 6 H 4.101759 2.770329 2.175926 1.093659 1.775611 7 H 4.567813 3.511739 2.181940 1.093923 1.777419 8 H 1.095661 2.161306 3.556760 4.483118 4.331206 9 H 1.096099 2.201637 2.931876 3.637304 3.217765 10 H 1.094388 2.194051 2.938998 4.225461 4.242613 11 H 2.141569 1.092940 2.174807 3.281954 3.750516 12 H 2.159651 1.096675 2.169666 2.488396 2.559708 13 C 2.911408 2.607607 1.528235 2.524539 2.812610 14 H 2.886877 2.865736 2.184620 3.485010 3.822309 15 H 2.769880 2.887033 2.163622 2.801521 2.644541 16 H 3.999530 3.542788 2.164663 2.733201 3.138736 17 Cl 4.021204 2.781394 1.877114 2.720841 3.718571 6 7 8 9 10 6 H 0.000000 7 H 1.776744 0.000000 8 H 4.731525 5.469993 0.000000 9 H 4.218637 4.492126 1.765268 0.000000 10 H 4.787025 4.981255 1.765824 1.771722 0.000000 11 H 3.292247 4.159701 2.453498 3.076242 2.506907 12 H 2.382177 3.569542 2.459607 2.549572 3.084068 13 C 3.477949 2.737366 3.997021 2.947049 2.784345 14 H 4.327711 3.741045 3.907253 3.149241 2.362131 15 H 3.818454 3.101376 3.844211 2.403618 2.764101 16 H 3.721100 2.490185 5.082919 3.973287 3.849077 17 Cl 2.889944 2.906749 4.779957 4.616309 4.058020 11 12 13 14 15 11 H 0.000000 12 H 1.747428 0.000000 13 C 3.241300 3.402770 0.000000 14 H 3.232332 3.860743 1.093072 0.000000 15 H 3.745496 3.521224 1.096477 1.775598 0.000000 16 H 4.106969 4.242685 1.093529 1.771364 1.773645 17 Cl 2.598402 3.385936 2.720882 2.915133 3.721765 16 17 16 H 0.000000 17 Cl 2.867270 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5854804 1.9093619 1.7587074 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.0837777239 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.69D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001191 0.001473 0.000874 Rot= 1.000000 -0.000556 0.000116 -0.000326 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363300501 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359512 0.000263542 -0.001711633 2 6 -0.001864523 -0.001016340 0.002051838 3 6 0.000185701 0.002561648 0.000730862 4 6 0.000332261 -0.001775549 -0.001081418 5 1 -0.000008561 0.000000792 -0.000011978 6 1 0.000003930 0.000014711 -0.000010397 7 1 -0.000010419 0.000000570 -0.000003734 8 1 0.000000341 -0.000004686 0.000003672 9 1 0.000003487 -0.000003226 0.000001376 10 1 -0.000001597 -0.000004739 -0.000009417 11 1 0.000006267 0.000020635 0.000008265 12 1 0.000003231 0.000002913 0.000007614 13 6 -0.000029324 -0.000117101 0.000026884 14 1 0.000019300 0.000019526 -0.000000049 15 1 0.000002747 0.000020506 0.000003300 16 1 -0.000000940 0.000018921 -0.000008139 17 17 -0.000001414 -0.000002123 0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561648 RMS 0.000702214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001887888 RMS 0.000363056 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 24 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.48D-06 DEPred=-6.31D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 1.2810D+00 1.0039D-01 Trust test= 1.03D+00 RLast= 3.35D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00334 0.00376 0.00479 0.01278 0.03617 Eigenvalues --- 0.04453 0.05205 0.05366 0.05503 0.05652 Eigenvalues --- 0.05696 0.05744 0.07160 0.07811 0.08243 Eigenvalues --- 0.11609 0.13322 0.13506 0.14311 0.14549 Eigenvalues --- 0.15145 0.15768 0.16239 0.16588 0.16784 Eigenvalues --- 0.17783 0.18350 0.19707 0.24993 0.28103 Eigenvalues --- 0.29277 0.31202 0.33118 0.33597 0.33925 Eigenvalues --- 0.34047 0.34143 0.34320 0.34410 0.34534 Eigenvalues --- 0.34672 0.34738 0.35009 0.357241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.58020127D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00609 -0.00609 Iteration 1 RMS(Cart)= 0.00019616 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90102 -0.00003 -0.00001 -0.00015 -0.00016 2.90086 R2 2.07050 -0.00000 0.00000 -0.00001 -0.00001 2.07049 R3 2.07133 0.00000 0.00000 0.00002 0.00002 2.07134 R4 2.06809 -0.00000 0.00000 0.00000 0.00000 2.06810 R5 2.95218 0.00001 -0.00000 0.00004 0.00004 2.95222 R6 2.06536 0.00001 0.00000 0.00003 0.00003 2.06539 R7 2.07242 -0.00000 0.00000 0.00001 0.00001 2.07242 R8 2.89050 -0.00001 0.00000 -0.00007 -0.00007 2.89043 R9 2.88795 0.00006 0.00001 0.00023 0.00024 2.88818 R10 3.54723 0.00000 -0.00002 -0.00000 -0.00002 3.54721 R11 2.07592 0.00001 -0.00000 0.00003 0.00003 2.07595 R12 2.06672 0.00002 0.00000 0.00004 0.00005 2.06676 R13 2.06721 -0.00001 -0.00000 -0.00003 -0.00003 2.06718 R14 2.06561 -0.00002 0.00000 -0.00007 -0.00007 2.06554 R15 2.07204 -0.00001 -0.00000 -0.00004 -0.00004 2.07200 R16 2.06647 -0.00001 0.00000 -0.00002 -0.00002 2.06645 A1 1.90835 0.00000 0.00000 0.00003 0.00003 1.90838 A2 1.96389 -0.00001 -0.00000 -0.00003 -0.00003 1.96386 A3 1.95502 0.00001 0.00000 0.00012 0.00012 1.95514 A4 1.87274 0.00000 -0.00000 -0.00000 -0.00000 1.87273 A5 1.87572 -0.00001 -0.00000 -0.00005 -0.00005 1.87567 A6 1.88430 -0.00001 -0.00000 -0.00008 -0.00008 1.88422 A7 2.03392 0.00004 0.00000 0.00015 0.00015 2.03407 A8 1.88438 0.00076 0.00003 0.00017 0.00020 1.88458 A9 1.90507 -0.00077 -0.00002 -0.00003 -0.00004 1.90503 A10 1.89714 -0.00004 0.00001 -0.00008 -0.00007 1.89706 A11 1.88660 0.00001 -0.00002 -0.00011 -0.00013 1.88647 A12 1.84811 -0.00000 -0.00000 -0.00013 -0.00013 1.84798 A13 1.93807 0.00025 -0.00000 0.00002 0.00002 1.93809 A14 2.00842 0.00004 -0.00001 -0.00005 -0.00006 2.00836 A15 1.87774 0.00002 0.00000 0.00004 0.00005 1.87778 A16 1.94253 -0.00082 -0.00001 0.00005 0.00004 1.94256 A17 1.84226 0.00063 0.00002 0.00002 0.00004 1.84229 A18 1.84330 -0.00004 0.00000 -0.00007 -0.00007 1.84322 A19 1.90499 -0.00001 -0.00000 -0.00009 -0.00009 1.90491 A20 1.93729 0.00001 0.00000 0.00008 0.00008 1.93737 A21 1.94542 -0.00000 -0.00000 0.00000 -0.00000 1.94542 A22 1.88820 -0.00001 -0.00000 -0.00008 -0.00008 1.88812 A23 1.89068 0.00001 0.00000 0.00006 0.00006 1.89075 A24 1.89581 -0.00000 0.00000 0.00002 0.00003 1.89584 A25 1.95177 -0.00000 -0.00000 -0.00005 -0.00005 1.95173 A26 1.91899 -0.00002 -0.00000 -0.00010 -0.00010 1.91889 A27 1.92347 -0.00002 -0.00000 -0.00019 -0.00019 1.92327 A28 1.89152 0.00002 0.00000 0.00019 0.00020 1.89172 A29 1.88864 0.00001 0.00000 0.00009 0.00009 1.88873 A30 1.88790 0.00001 0.00000 0.00007 0.00007 1.88797 D1 -3.12405 0.00039 0.00000 -0.00005 -0.00004 -3.12409 D2 1.01954 -0.00019 -0.00003 -0.00018 -0.00021 1.01933 D3 -0.98173 -0.00019 -0.00003 -0.00011 -0.00014 -0.98186 D4 -1.04492 0.00039 0.00000 -0.00004 -0.00004 -1.04496 D5 3.09867 -0.00019 -0.00003 -0.00018 -0.00021 3.09846 D6 1.09741 -0.00020 -0.00003 -0.00011 -0.00014 1.09727 D7 1.08186 0.00039 0.00000 -0.00008 -0.00008 1.08178 D8 -1.05774 -0.00019 -0.00003 -0.00022 -0.00025 -1.05798 D9 -3.05901 -0.00020 -0.00003 -0.00014 -0.00017 -3.05918 D10 2.00713 -0.00189 -0.00000 0.00000 0.00000 2.00713 D11 -0.21934 -0.00101 0.00003 -0.00004 -0.00001 -0.21936 D12 -2.26814 -0.00099 0.00003 0.00005 0.00008 -2.26807 D13 -2.14313 -0.00089 0.00004 0.00027 0.00031 -2.14281 D14 1.91359 -0.00000 0.00007 0.00023 0.00030 1.91389 D15 -0.13521 0.00001 0.00007 0.00032 0.00039 -0.13482 D16 -0.14478 -0.00091 0.00003 0.00002 0.00005 -0.14473 D17 -2.37125 -0.00003 0.00006 -0.00002 0.00004 -2.37121 D18 1.86314 -0.00001 0.00006 0.00007 0.00013 1.86327 D19 -1.09873 0.00031 -0.00002 0.00034 0.00032 -1.09840 D20 0.98091 0.00030 -0.00002 0.00024 0.00021 0.98112 D21 3.09674 0.00031 -0.00002 0.00032 0.00030 3.09704 D22 1.16313 -0.00010 -0.00004 0.00033 0.00028 1.16341 D23 -3.04042 -0.00011 -0.00005 0.00022 0.00017 -3.04025 D24 -0.92459 -0.00011 -0.00004 0.00031 0.00026 -0.92433 D25 -3.12860 -0.00019 -0.00004 0.00027 0.00024 -3.12836 D26 -1.04897 -0.00020 -0.00004 0.00016 0.00013 -1.04884 D27 1.06686 -0.00020 -0.00004 0.00025 0.00022 1.06708 D28 -0.99550 -0.00013 -0.00001 -0.00047 -0.00047 -0.99597 D29 1.10663 -0.00012 -0.00000 -0.00032 -0.00033 1.10630 D30 -3.09702 -0.00012 -0.00000 -0.00042 -0.00042 -3.09744 D31 3.06347 0.00022 0.00001 -0.00049 -0.00048 3.06299 D32 -1.11759 0.00023 0.00002 -0.00035 -0.00033 -1.11792 D33 0.96194 0.00022 0.00002 -0.00044 -0.00042 0.96152 D34 1.07266 -0.00011 -0.00001 -0.00049 -0.00050 1.07217 D35 -3.10840 -0.00010 -0.00000 -0.00035 -0.00035 -3.10875 D36 -1.02886 -0.00011 -0.00000 -0.00044 -0.00044 -1.02931 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-3.559311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5622 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5296 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5282 -DE/DX = 0.0001 ! ! R10 R(3,17) 1.8771 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0985 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0965 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3402 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.5224 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0142 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2999 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4709 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9627 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.535 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.9669 -DE/DX = 0.0008 ! ! A9 A(1,2,12) 109.1526 -DE/DX = -0.0008 ! ! A10 A(3,2,11) 108.6979 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.0942 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.8889 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0435 -DE/DX = 0.0003 ! ! A14 A(2,3,13) 115.0743 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.5863 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.2987 -DE/DX = -0.0008 ! ! A17 A(4,3,17) 105.5537 -DE/DX = 0.0006 ! ! A18 A(13,3,17) 105.613 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1481 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9988 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4642 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.186 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3282 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.622 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.8284 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9503 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.2065 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3762 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2113 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1686 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.9948 -DE/DX = 0.0004 ! ! D2 D(8,1,2,11) 58.4154 -DE/DX = -0.0002 ! ! D3 D(8,1,2,12) -56.2487 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -59.8694 -DE/DX = 0.0004 ! ! D5 D(9,1,2,11) 177.5409 -DE/DX = -0.0002 ! ! D6 D(9,1,2,12) 62.8767 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 61.9858 -DE/DX = 0.0004 ! ! D8 D(10,1,2,11) -60.604 -DE/DX = -0.0002 ! ! D9 D(10,1,2,12) -175.2681 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 114.9998 -DE/DX = -0.0019 ! ! D11 D(1,2,3,13) -12.5674 -DE/DX = -0.001 ! ! D12 D(1,2,3,17) -129.9551 -DE/DX = -0.001 ! ! D13 D(11,2,3,4) -122.7921 -DE/DX = -0.0009 ! ! D14 D(11,2,3,13) 109.6407 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -7.7471 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -8.2951 -DE/DX = -0.0009 ! ! D17 D(12,2,3,13) -135.8623 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 106.7499 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.9524 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) 56.2018 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 177.4301 -DE/DX = 0.0003 ! ! D22 D(13,3,4,5) 66.6425 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -174.2034 -DE/DX = -0.0001 ! ! D24 D(13,3,4,7) -52.975 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) -179.2557 -DE/DX = -0.0002 ! ! D26 D(17,3,4,6) -60.1015 -DE/DX = -0.0002 ! ! D27 D(17,3,4,7) 61.1268 -DE/DX = -0.0002 ! ! D28 D(2,3,13,14) -57.0377 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 63.4051 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -177.4463 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 175.5239 -DE/DX = 0.0002 ! ! D32 D(4,3,13,15) -64.0332 -DE/DX = 0.0002 ! ! D33 D(4,3,13,16) 55.1153 -DE/DX = 0.0002 ! ! D34 D(17,3,13,14) 61.4591 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -178.098 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -58.9495 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01143609 RMS(Int)= 0.00788881 Iteration 2 RMS(Cart)= 0.00008837 RMS(Int)= 0.00788861 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00788861 Iteration 1 RMS(Cart)= 0.00766187 RMS(Int)= 0.00528665 Iteration 2 RMS(Cart)= 0.00513529 RMS(Int)= 0.00584152 Iteration 3 RMS(Cart)= 0.00344246 RMS(Int)= 0.00672140 Iteration 4 RMS(Cart)= 0.00230797 RMS(Int)= 0.00746294 Iteration 5 RMS(Cart)= 0.00154750 RMS(Int)= 0.00800904 Iteration 6 RMS(Cart)= 0.00103767 RMS(Int)= 0.00839274 Iteration 7 RMS(Cart)= 0.00069584 RMS(Int)= 0.00865683 Iteration 8 RMS(Cart)= 0.00046663 RMS(Int)= 0.00883669 Iteration 9 RMS(Cart)= 0.00031292 RMS(Int)= 0.00895847 Iteration 10 RMS(Cart)= 0.00020985 RMS(Int)= 0.00904064 Iteration 11 RMS(Cart)= 0.00014073 RMS(Int)= 0.00909596 Iteration 12 RMS(Cart)= 0.00009438 RMS(Int)= 0.00913316 Iteration 13 RMS(Cart)= 0.00006329 RMS(Int)= 0.00915815 Iteration 14 RMS(Cart)= 0.00004245 RMS(Int)= 0.00917493 Iteration 15 RMS(Cart)= 0.00002847 RMS(Int)= 0.00918619 Iteration 16 RMS(Cart)= 0.00001909 RMS(Int)= 0.00919374 Iteration 17 RMS(Cart)= 0.00001280 RMS(Int)= 0.00919881 Iteration 18 RMS(Cart)= 0.00000859 RMS(Int)= 0.00920221 Iteration 19 RMS(Cart)= 0.00000576 RMS(Int)= 0.00920449 Iteration 20 RMS(Cart)= 0.00000386 RMS(Int)= 0.00920602 Iteration 21 RMS(Cart)= 0.00000259 RMS(Int)= 0.00920705 Iteration 22 RMS(Cart)= 0.00000174 RMS(Int)= 0.00920774 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00920820 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00920851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485183 -0.748980 0.560714 2 6 0 0.250669 0.429008 1.214656 3 6 0 1.457590 0.069909 2.139340 4 6 0 2.742596 0.707559 1.608362 5 1 0 2.975580 0.281631 0.622860 6 1 0 2.625288 1.788917 1.493740 7 1 0 3.589066 0.516694 2.274478 8 1 0 -1.304740 -0.366567 -0.057795 9 1 0 0.166791 -1.341163 -0.091889 10 1 0 -0.921631 -1.423686 1.303777 11 1 0 -0.498862 0.961078 1.805984 12 1 0 0.601876 1.144022 0.460909 13 6 0 1.602942 -1.417067 2.461354 14 1 0 0.698485 -1.823590 2.921192 15 1 0 1.807263 -1.980356 1.543106 16 1 0 2.437178 -1.574275 3.150662 17 17 0 1.180241 0.922522 3.788479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535179 0.000000 3 C 2.633820 1.562258 0.000000 4 C 3.692917 2.538168 1.529633 0.000000 5 H 3.611496 2.792325 2.156115 1.098595 0.000000 6 H 4.121467 2.750646 2.176075 1.093725 1.775682 7 H 4.597654 3.503684 2.181987 1.093915 1.777487 8 H 1.095658 2.161335 3.556456 4.506746 4.382304 9 H 1.096194 2.201726 2.938650 3.704442 3.321690 10 H 1.094466 2.194244 2.930816 4.249887 4.308133 11 H 2.115463 1.092961 2.175548 3.257357 3.732717 12 H 2.185204 1.096689 2.168661 2.467758 2.530695 13 C 2.901558 2.605934 1.528372 2.557429 2.854780 14 H 2.850915 2.861294 2.184691 3.508366 3.859981 15 H 2.781491 2.887196 2.163644 2.846752 2.707102 16 H 3.991133 3.541481 2.164650 2.771054 3.181831 17 Cl 3.998253 2.780688 1.877107 2.690739 3.695285 6 7 8 9 10 6 H 0.000000 7 H 1.776786 0.000000 8 H 4.743257 5.492630 0.000000 9 H 4.284370 4.556675 1.765334 0.000000 10 H 4.789315 5.005369 1.765829 1.771822 0.000000 11 H 3.247017 4.138612 2.426057 3.057013 2.473469 12 H 2.361530 3.550475 2.487191 2.582833 3.102358 13 C 3.501400 2.778317 3.988017 2.930416 2.777319 14 H 4.335942 3.775001 3.874299 3.097433 2.323947 15 H 3.857333 3.153568 3.853798 2.402691 2.795357 16 H 3.753909 2.542970 5.074910 3.965241 3.836048 17 Cl 2.846863 2.873906 4.757174 4.605280 4.012020 11 12 13 14 15 11 H 0.000000 12 H 1.747661 0.000000 13 C 3.240782 3.400454 0.000000 14 H 3.229815 3.856040 1.093049 0.000000 15 H 3.746912 3.519353 1.096458 1.775694 0.000000 16 H 4.105668 4.241727 1.093531 1.771403 1.773678 17 Cl 2.598299 3.384714 2.722796 2.919830 3.723112 16 17 16 H 0.000000 17 Cl 2.867176 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5777137 1.9117429 1.7723415 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3337293327 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.65D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.003187 -0.006814 -0.012392 Rot= 1.000000 -0.000308 -0.000531 -0.000080 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362282422 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003474794 0.000485523 -0.005226320 2 6 -0.005739236 -0.002219635 0.005957373 3 6 -0.002124045 0.007498619 0.001670142 4 6 0.002359970 -0.006568422 -0.002602607 5 1 0.000468327 0.000046108 -0.000276396 6 1 -0.000482588 -0.000497582 0.000238081 7 1 0.000145428 0.000016269 -0.000078988 8 1 -0.000023549 -0.000061362 -0.000033498 9 1 -0.000371496 -0.000419600 -0.000197759 10 1 0.000214922 0.000552233 0.000143129 11 1 0.001650634 0.002288739 0.000781340 12 1 -0.001154058 -0.002161664 -0.001708603 13 6 0.003167955 0.001320755 -0.001046462 14 1 0.000168752 0.000571848 -0.000107346 15 1 0.000029066 -0.000084730 -0.000089372 16 1 0.000134488 -0.000091703 -0.000027812 17 17 -0.001919364 -0.000675396 0.002605098 ------------------------------------------------------------------- Cartesian Forces: Max 0.007498619 RMS 0.002323369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006320150 RMS 0.001500289 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 25 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00335 0.00376 0.00479 0.01282 0.03560 Eigenvalues --- 0.04483 0.05205 0.05366 0.05502 0.05651 Eigenvalues --- 0.05697 0.05745 0.07248 0.07792 0.08208 Eigenvalues --- 0.11612 0.13306 0.13480 0.14310 0.14546 Eigenvalues --- 0.15132 0.15763 0.16238 0.16580 0.16783 Eigenvalues --- 0.17777 0.18327 0.19740 0.24946 0.28104 Eigenvalues --- 0.29275 0.31202 0.33139 0.33596 0.33927 Eigenvalues --- 0.34048 0.34142 0.34320 0.34413 0.34533 Eigenvalues --- 0.34676 0.34738 0.35008 0.357291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28521719D-03 EMin= 3.34577605D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03569640 RMS(Int)= 0.00079244 Iteration 2 RMS(Cart)= 0.00084015 RMS(Int)= 0.00017605 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017605 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000869 Iteration 4 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000965 Iteration 5 RMS(Cart)= 0.00000198 RMS(Int)= 0.00001035 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00001085 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90107 0.00026 0.00000 -0.00190 -0.00190 2.89917 R2 2.07049 0.00001 0.00000 -0.00002 -0.00002 2.07047 R3 2.07151 0.00012 0.00000 -0.00070 -0.00070 2.07081 R4 2.06824 -0.00033 0.00000 0.00029 0.00029 2.06853 R5 2.95224 0.00132 0.00000 0.00377 0.00377 2.95601 R6 2.06540 0.00041 0.00000 -0.00032 -0.00032 2.06508 R7 2.07244 -0.00061 0.00000 0.00051 0.00051 2.07295 R8 2.89059 0.00012 0.00000 -0.00054 -0.00054 2.89004 R9 2.88820 -0.00161 0.00000 0.00243 0.00243 2.89064 R10 3.54722 0.00227 0.00000 -0.00232 -0.00232 3.54490 R11 2.07604 0.00033 0.00000 -0.00032 -0.00032 2.07572 R12 2.06684 -0.00046 0.00000 0.00058 0.00058 2.06742 R13 2.06720 0.00006 0.00000 -0.00021 -0.00021 2.06699 R14 2.06556 -0.00040 0.00000 -0.00098 -0.00098 2.06458 R15 2.07201 0.00012 0.00000 -0.00012 -0.00012 2.07188 R16 2.06647 0.00010 0.00000 -0.00015 -0.00015 2.06633 A1 1.90836 0.00007 0.00000 -0.00019 -0.00019 1.90817 A2 1.96388 0.00102 0.00000 -0.00043 -0.00043 1.96345 A3 1.95517 -0.00094 0.00000 0.00166 0.00166 1.95683 A4 1.87273 -0.00036 0.00000 0.00026 0.00026 1.87298 A5 1.87563 0.00021 0.00000 -0.00103 -0.00103 1.87460 A6 1.88424 -0.00001 0.00000 -0.00036 -0.00036 1.88389 A7 2.03315 0.00126 0.00000 0.00717 0.00677 2.03991 A8 1.84970 0.00308 0.00000 0.03864 0.03857 1.88826 A9 1.94015 -0.00395 0.00000 -0.04010 -0.03994 1.90021 A10 1.89807 -0.00183 0.00000 -0.00072 -0.00132 1.89676 A11 1.88521 0.00131 0.00000 -0.00171 -0.00200 1.88321 A12 1.84842 0.00005 0.00000 -0.00274 -0.00229 1.84614 A13 1.92593 0.00247 0.00000 0.01028 0.00977 1.93570 A14 2.00624 0.00228 0.00000 0.00272 0.00250 2.00874 A15 1.87701 -0.00137 0.00000 0.00598 0.00562 1.88263 A16 1.98102 -0.00632 0.00000 -0.04372 -0.04357 1.93745 A17 1.81290 0.00342 0.00000 0.03321 0.03302 1.84592 A18 1.84509 -0.00025 0.00000 -0.00272 -0.00231 1.84278 A19 1.90491 0.00074 0.00000 -0.00144 -0.00144 1.90347 A20 1.93738 -0.00098 0.00000 0.00106 0.00106 1.93844 A21 1.94544 0.00026 0.00000 -0.00009 -0.00009 1.94535 A22 1.88815 0.00009 0.00000 -0.00050 -0.00050 1.88765 A23 1.89072 -0.00036 0.00000 0.00124 0.00124 1.89196 A24 1.89580 0.00026 0.00000 -0.00027 -0.00027 1.89554 A25 1.95173 -0.00068 0.00000 0.00097 0.00097 1.95270 A26 1.91888 0.00014 0.00000 -0.00119 -0.00119 1.91769 A27 1.92328 0.00020 0.00000 -0.00162 -0.00163 1.92165 A28 1.89172 0.00025 0.00000 0.00109 0.00109 1.89281 A29 1.88873 0.00021 0.00000 0.00056 0.00056 1.88930 A30 1.88797 -0.00009 0.00000 0.00024 0.00024 1.88821 D1 3.14125 0.00031 0.00000 0.01574 0.01581 -3.12613 D2 1.02789 -0.00046 0.00000 -0.01704 -0.01734 1.01055 D3 -0.97257 -0.00029 0.00000 -0.01559 -0.01536 -0.98793 D4 -1.06282 0.00055 0.00000 0.01567 0.01573 -1.04709 D5 3.10701 -0.00022 0.00000 -0.01712 -0.01741 3.08959 D6 1.10655 -0.00005 0.00000 -0.01567 -0.01544 1.09111 D7 1.06398 0.00059 0.00000 0.01611 0.01618 1.08016 D8 -1.04938 -0.00018 0.00000 -0.01667 -0.01697 -1.06635 D9 -3.04984 -0.00001 0.00000 -0.01522 -0.01499 -3.06483 D10 2.09439 -0.00581 0.00000 0.00000 -0.00000 2.09439 D11 -0.17308 -0.00118 0.00000 0.04970 0.04987 -0.12321 D12 -2.22232 -0.00129 0.00000 0.04738 0.04737 -2.17495 D13 -2.10128 -0.00235 0.00000 0.05469 0.05461 -2.04667 D14 1.91444 0.00229 0.00000 0.10440 0.10448 2.01891 D15 -0.13481 0.00218 0.00000 0.10208 0.10198 -0.03283 D16 -0.10281 -0.00254 0.00000 0.05022 0.05022 -0.05259 D17 -2.37028 0.00209 0.00000 0.09992 0.10009 -2.27018 D18 1.86367 0.00199 0.00000 0.09760 0.09759 1.96126 D19 -1.11230 0.00053 0.00000 0.01174 0.01182 -1.10048 D20 0.96727 0.00051 0.00000 0.01086 0.01094 0.97821 D21 3.08316 0.00034 0.00000 0.01119 0.01127 3.09443 D22 1.16855 0.00044 0.00000 -0.01304 -0.01282 1.15572 D23 -3.03507 0.00043 0.00000 -0.01392 -0.01370 -3.04877 D24 -0.91917 0.00026 0.00000 -0.01359 -0.01337 -0.93255 D25 -3.11959 -0.00079 0.00000 -0.01716 -0.01745 -3.13704 D26 -1.04002 -0.00081 0.00000 -0.01804 -0.01833 -1.05835 D27 1.07588 -0.00098 0.00000 -0.01771 -0.01800 1.05788 D28 -0.99034 0.00005 0.00000 -0.01720 -0.01704 -1.00738 D29 1.11193 0.00001 0.00000 -0.01600 -0.01584 1.09609 D30 -3.09182 0.00010 0.00000 -0.01745 -0.01729 -3.10911 D31 3.05263 0.00032 0.00000 0.00650 0.00646 3.05909 D32 -1.12829 0.00028 0.00000 0.00771 0.00766 -1.12062 D33 0.95115 0.00037 0.00000 0.00625 0.00621 0.95736 D34 1.07689 -0.00052 0.00000 -0.01008 -0.01019 1.06670 D35 -3.10403 -0.00055 0.00000 -0.00887 -0.00899 -3.11302 D36 -1.02459 -0.00046 0.00000 -0.01033 -0.01044 -1.03503 Item Value Threshold Converged? Maximum Force 0.003747 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.119374 0.001800 NO RMS Displacement 0.035693 0.001200 NO Predicted change in Energy=-6.829701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504150 -0.747707 0.573782 2 6 0 0.240222 0.431234 1.213855 3 6 0 1.444550 0.083167 2.149448 4 6 0 2.740857 0.700715 1.623025 5 1 0 2.972894 0.265396 0.641599 6 1 0 2.639330 1.783105 1.500435 7 1 0 3.580373 0.502901 2.295694 8 1 0 -1.308277 -0.365314 -0.064648 9 1 0 0.147935 -1.362951 -0.056371 10 1 0 -0.963180 -1.400826 1.322728 11 1 0 -0.482500 1.024248 1.779720 12 1 0 0.610219 1.090803 0.419252 13 6 0 1.627191 -1.406575 2.444694 14 1 0 0.735117 -1.843960 2.899135 15 1 0 1.843760 -1.946898 1.515595 16 1 0 2.467308 -1.553870 3.128908 17 17 0 1.133499 0.892187 3.813079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534173 0.000000 3 C 2.640171 1.564254 0.000000 4 C 3.705253 2.548178 1.529346 0.000000 5 H 3.622266 2.796869 2.154681 1.098426 0.000000 6 H 4.140671 2.768646 2.176812 1.094031 1.775473 7 H 4.605684 3.511712 2.181583 1.093802 1.778052 8 H 1.095645 2.160303 3.561097 4.514437 4.384633 9 H 1.095825 2.200248 2.939064 3.715148 3.334527 10 H 1.094621 2.194647 2.946670 4.269255 4.328153 11 H 2.143497 1.092793 2.176202 3.243340 3.716305 12 H 2.155415 1.096960 2.169105 2.478075 2.512562 13 C 2.911535 2.610784 1.529660 2.521124 2.803134 14 H 2.853914 2.874300 2.186125 3.482358 3.814905 15 H 2.799598 2.884076 2.163863 2.797531 2.633070 16 H 4.001016 3.545135 2.164548 2.725008 3.122828 17 Cl 3.982988 2.786823 1.875882 2.723343 3.719479 6 7 8 9 10 6 H 0.000000 7 H 1.776773 0.000000 8 H 4.759075 5.497628 0.000000 9 H 4.304458 4.560180 1.765192 0.000000 10 H 4.811141 5.021425 1.765274 1.771419 0.000000 11 H 3.224855 4.128555 2.452445 3.076914 2.514136 12 H 2.401152 3.562089 2.456637 2.541816 3.082218 13 C 3.477084 2.735548 3.999750 2.906102 2.822917 14 H 4.328740 3.737296 3.891769 3.051420 2.359161 15 H 3.813933 3.102563 3.864442 2.384930 2.866060 16 H 3.717112 2.482633 5.085913 3.944862 3.879943 17 Cl 2.899929 2.905373 4.751878 4.585806 3.981937 11 12 13 14 15 11 H 0.000000 12 H 1.746236 0.000000 13 C 3.286623 3.372469 0.000000 14 H 3.310936 3.844249 1.092528 0.000000 15 H 3.782718 3.457053 1.096393 1.775914 0.000000 16 H 4.143473 4.217263 1.093454 1.771281 1.773715 17 Cl 2.600661 3.439670 2.720389 2.912130 3.720660 16 17 16 H 0.000000 17 Cl 2.868855 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5318198 1.9284709 1.7624956 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.0494446072 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.60D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.008372 0.012148 0.005207 Rot= 0.999981 -0.004700 0.002156 -0.003414 Ang= -0.71 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.362961568 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000687450 -0.000258298 -0.000947815 2 6 -0.000814563 -0.000228123 0.001627412 3 6 -0.000202194 0.001077677 0.000369274 4 6 0.000222232 -0.000828643 -0.000854827 5 1 0.000082442 -0.000001763 0.000079588 6 1 -0.000007246 -0.000092730 0.000011995 7 1 0.000053848 0.000026540 0.000033361 8 1 -0.000011448 0.000027359 -0.000012532 9 1 -0.000003308 0.000016519 0.000001100 10 1 0.000028492 0.000031818 0.000087759 11 1 0.000064575 0.000189404 -0.000004070 12 1 0.000091976 -0.000140993 -0.000080741 13 6 0.000135518 0.000644955 -0.000263870 14 1 -0.000150172 -0.000097101 -0.000007512 15 1 0.000014102 -0.000125325 -0.000029290 16 1 0.000017351 -0.000117030 0.000028925 17 17 -0.000209055 -0.000124267 -0.000038755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627412 RMS 0.000404575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949379 RMS 0.000213445 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 25 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.79D-04 DEPred=-6.83D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.2810D+00 7.5248D-01 Trust test= 9.94D-01 RLast= 2.51D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00375 0.00480 0.01288 0.03617 Eigenvalues --- 0.04443 0.05202 0.05363 0.05502 0.05648 Eigenvalues --- 0.05707 0.05752 0.07132 0.07835 0.08270 Eigenvalues --- 0.11615 0.13265 0.13538 0.14334 0.14546 Eigenvalues --- 0.15152 0.15767 0.16234 0.16581 0.16784 Eigenvalues --- 0.17771 0.18121 0.19699 0.24989 0.28220 Eigenvalues --- 0.29179 0.31212 0.33203 0.33599 0.33929 Eigenvalues --- 0.34048 0.34144 0.34320 0.34410 0.34533 Eigenvalues --- 0.34673 0.34737 0.34987 0.359161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.00105268D-06 EMin= 3.34902711D-03 Quartic linear search produced a step of 0.06321. Iteration 1 RMS(Cart)= 0.00414540 RMS(Int)= 0.00001568 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001224 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89917 0.00016 -0.00012 0.00090 0.00078 2.89994 R2 2.07047 0.00003 -0.00000 0.00006 0.00006 2.07053 R3 2.07081 -0.00001 -0.00004 -0.00016 -0.00021 2.07060 R4 2.06853 0.00003 0.00002 0.00005 0.00007 2.06860 R5 2.95601 -0.00052 0.00024 -0.00141 -0.00117 2.95484 R6 2.06508 0.00006 -0.00002 0.00006 0.00004 2.06512 R7 2.07295 0.00000 0.00003 0.00014 0.00017 2.07312 R8 2.89004 0.00019 -0.00003 0.00072 0.00068 2.89073 R9 2.89064 -0.00035 0.00015 -0.00085 -0.00069 2.88995 R10 3.54490 -0.00005 -0.00015 -0.00162 -0.00176 3.54314 R11 2.07572 -0.00005 -0.00002 -0.00031 -0.00033 2.07540 R12 2.06742 -0.00009 0.00004 -0.00017 -0.00013 2.06729 R13 2.06699 0.00006 -0.00001 0.00020 0.00019 2.06718 R14 2.06458 0.00016 -0.00006 0.00053 0.00046 2.06504 R15 2.07188 0.00009 -0.00001 0.00024 0.00023 2.07211 R16 2.06633 0.00005 -0.00001 0.00016 0.00015 2.06648 A1 1.90817 -0.00000 -0.00001 0.00000 -0.00001 1.90816 A2 1.96345 0.00002 -0.00003 -0.00063 -0.00066 1.96279 A3 1.95683 -0.00013 0.00011 -0.00041 -0.00031 1.95652 A4 1.87298 0.00001 0.00002 0.00022 0.00024 1.87322 A5 1.87460 0.00006 -0.00007 0.00033 0.00027 1.87487 A6 1.88389 0.00006 -0.00002 0.00057 0.00054 1.88443 A7 2.03991 -0.00030 0.00043 -0.00103 -0.00063 2.03928 A8 1.88826 0.00051 0.00244 0.00086 0.00330 1.89156 A9 1.90021 -0.00029 -0.00252 -0.00024 -0.00276 1.89745 A10 1.89676 0.00006 -0.00008 0.00160 0.00148 1.89823 A11 1.88321 0.00007 -0.00013 -0.00129 -0.00144 1.88178 A12 1.84614 -0.00004 -0.00014 0.00021 0.00009 1.84623 A13 1.93570 0.00026 0.00062 -0.00001 0.00058 1.93628 A14 2.00874 -0.00007 0.00016 -0.00122 -0.00108 2.00766 A15 1.88263 -0.00013 0.00036 -0.00084 -0.00051 1.88213 A16 1.93745 -0.00050 -0.00275 0.00031 -0.00244 1.93501 A17 1.84592 0.00044 0.00209 0.00124 0.00331 1.84924 A18 1.84278 0.00005 -0.00015 0.00073 0.00061 1.84339 A19 1.90347 0.00010 -0.00009 0.00049 0.00039 1.90387 A20 1.93844 -0.00004 0.00007 0.00006 0.00013 1.93857 A21 1.94535 0.00002 -0.00001 -0.00017 -0.00018 1.94517 A22 1.88765 -0.00000 -0.00003 0.00036 0.00033 1.88798 A23 1.89196 -0.00006 0.00008 -0.00038 -0.00031 1.89165 A24 1.89554 -0.00001 -0.00002 -0.00035 -0.00036 1.89517 A25 1.95270 -0.00003 0.00006 0.00000 0.00006 1.95276 A26 1.91769 0.00010 -0.00008 0.00072 0.00064 1.91833 A27 1.92165 0.00015 -0.00010 0.00138 0.00128 1.92294 A28 1.89281 -0.00008 0.00007 -0.00105 -0.00098 1.89183 A29 1.88930 -0.00005 0.00004 -0.00040 -0.00037 1.88893 A30 1.88821 -0.00010 0.00002 -0.00073 -0.00072 1.88749 D1 -3.12613 0.00021 0.00100 0.00050 0.00150 -3.12463 D2 1.01055 -0.00008 -0.00110 -0.00160 -0.00272 1.00784 D3 -0.98793 -0.00016 -0.00097 -0.00217 -0.00312 -0.99106 D4 -1.04709 0.00022 0.00099 0.00037 0.00137 -1.04572 D5 3.08959 -0.00006 -0.00110 -0.00172 -0.00284 3.08675 D6 1.09111 -0.00014 -0.00098 -0.00229 -0.00325 1.08786 D7 1.08016 0.00021 0.00102 0.00034 0.00137 1.08152 D8 -1.06635 -0.00007 -0.00107 -0.00175 -0.00285 -1.06920 D9 -3.06483 -0.00015 -0.00095 -0.00232 -0.00326 -3.06809 D10 2.09439 -0.00095 -0.00000 0.00000 0.00000 2.09439 D11 -0.12321 -0.00043 0.00315 0.00060 0.00376 -0.11945 D12 -2.17495 -0.00036 0.00299 0.00100 0.00399 -2.17096 D13 -2.04667 -0.00043 0.00345 0.00172 0.00516 -2.04151 D14 2.01891 0.00009 0.00660 0.00231 0.00892 2.02784 D15 -0.03283 0.00016 0.00645 0.00271 0.00915 -0.02367 D16 -0.05259 -0.00041 0.00317 0.00210 0.00528 -0.04731 D17 -2.27018 0.00011 0.00633 0.00270 0.00903 -2.26115 D18 1.96126 0.00018 0.00617 0.00310 0.00927 1.97053 D19 -1.10048 0.00013 0.00075 -0.00653 -0.00578 -1.10626 D20 0.97821 0.00017 0.00069 -0.00575 -0.00505 0.97316 D21 3.09443 0.00014 0.00071 -0.00626 -0.00555 3.08889 D22 1.15572 -0.00015 -0.00081 -0.00793 -0.00872 1.14700 D23 -3.04877 -0.00012 -0.00087 -0.00714 -0.00799 -3.05676 D24 -0.93255 -0.00015 -0.00085 -0.00766 -0.00849 -0.94103 D25 -3.13704 -0.00009 -0.00110 -0.00625 -0.00737 3.13878 D26 -1.05835 -0.00006 -0.00116 -0.00546 -0.00664 -1.06499 D27 1.05788 -0.00009 -0.00114 -0.00598 -0.00713 1.05074 D28 -1.00738 0.00006 -0.00108 0.00425 0.00319 -1.00420 D29 1.09609 0.00000 -0.00100 0.00342 0.00243 1.09851 D30 -3.10911 0.00003 -0.00109 0.00381 0.00273 -3.10638 D31 3.05909 0.00019 0.00041 0.00501 0.00541 3.06450 D32 -1.12062 0.00013 0.00048 0.00417 0.00465 -1.11597 D33 0.95736 0.00016 0.00039 0.00457 0.00496 0.96232 D34 1.06670 -0.00011 -0.00064 0.00301 0.00236 1.06906 D35 -3.11302 -0.00017 -0.00057 0.00218 0.00160 -3.11142 D36 -1.03503 -0.00014 -0.00066 0.00257 0.00191 -1.03313 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.014733 0.001800 NO RMS Displacement 0.004147 0.001200 NO Predicted change in Energy=-6.373256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504990 -0.747957 0.576754 2 6 0 0.239728 0.432098 1.215355 3 6 0 1.443857 0.084384 2.150300 4 6 0 2.740917 0.700839 1.623404 5 1 0 2.976158 0.260712 0.645085 6 1 0 2.638667 1.782446 1.495247 7 1 0 3.579098 0.507521 2.299203 8 1 0 -1.308473 -0.366311 -0.062987 9 1 0 0.147698 -1.364138 -0.051665 10 1 0 -0.964691 -1.399344 1.326850 11 1 0 -0.480988 1.030372 1.778273 12 1 0 0.612243 1.086519 0.417556 13 6 0 1.627798 -1.405639 2.441392 14 1 0 0.734637 -1.846058 2.891339 15 1 0 1.847864 -1.943433 1.511504 16 1 0 2.465829 -1.555197 3.127794 17 17 0 1.129795 0.888843 3.814525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534583 0.000000 3 C 2.639478 1.563635 0.000000 4 C 3.705456 2.548465 1.529706 0.000000 5 H 3.624979 2.800469 2.155159 1.098252 0.000000 6 H 4.138738 2.767072 2.177172 1.093962 1.775486 7 H 4.606825 3.511667 2.181850 1.093903 1.777796 8 H 1.095677 2.160680 3.560490 4.514453 4.387776 9 H 1.095714 2.200061 2.937157 3.714131 3.335533 10 H 1.094657 2.194820 2.946290 4.269689 4.330229 11 H 2.146318 1.092813 2.176769 3.242414 3.718649 12 H 2.153801 1.097050 2.167546 2.476706 2.514323 13 C 2.908299 2.609058 1.529294 2.519006 2.796698 14 H 2.846016 2.871210 2.186032 3.481307 3.809009 15 H 2.799794 2.883913 2.164099 2.793249 2.623353 16 H 3.998151 3.544332 2.165213 2.725538 3.117981 17 Cl 3.979296 2.785053 1.874949 2.726183 3.721418 6 7 8 9 10 6 H 0.000000 7 H 1.776567 0.000000 8 H 4.756591 5.498352 0.000000 9 H 4.301029 4.561161 1.765282 0.000000 10 H 4.810024 5.022711 1.765500 1.771709 0.000000 11 H 3.221484 4.126625 2.454729 3.078570 2.518188 12 H 2.398359 3.560627 2.455766 2.538048 3.081080 13 C 3.475764 2.736416 3.996724 2.899612 2.821922 14 H 4.329023 3.739106 3.884841 3.039410 2.352636 15 H 3.808911 3.102389 3.863781 2.381101 2.870644 16 H 3.719535 2.486108 5.083295 3.939441 3.877649 17 Cl 2.907623 2.905287 4.749280 4.581250 3.976330 11 12 13 14 15 11 H 0.000000 12 H 1.746385 0.000000 13 C 3.289506 3.367212 0.000000 14 H 3.315193 3.838566 1.092774 0.000000 15 H 3.786586 3.450231 1.096514 1.775585 0.000000 16 H 4.146094 4.214242 1.093532 1.771309 1.773415 17 Cl 2.600187 3.441850 2.719954 2.913435 3.720392 16 17 16 H 0.000000 17 Cl 2.868783 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5284514 1.9317565 1.7632317 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1014101521 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.58D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001393 0.001503 0.000638 Rot= 1.000000 -0.000484 0.000078 -0.000301 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362967965 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449984 0.000034540 -0.000577404 2 6 -0.000564311 -0.000248148 0.000750468 3 6 0.000024139 0.000733363 0.000228836 4 6 0.000111791 -0.000530171 -0.000380097 5 1 -0.000011767 -0.000010121 0.000000474 6 1 0.000007274 -0.000003847 0.000013936 7 1 0.000000399 -0.000006887 -0.000002698 8 1 -0.000001603 0.000007128 0.000005539 9 1 -0.000000845 -0.000006530 0.000002874 10 1 -0.000003672 -0.000001051 0.000003040 11 1 -0.000000822 -0.000009449 -0.000026471 12 1 0.000005073 0.000001801 -0.000018247 13 6 -0.000020973 0.000093485 -0.000002836 14 1 -0.000000020 -0.000025228 0.000001135 15 1 -0.000001760 -0.000011085 -0.000002371 16 1 0.000002877 -0.000006855 0.000007333 17 17 0.000004236 -0.000010945 -0.000003511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750468 RMS 0.000222341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606687 RMS 0.000117148 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 25 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.40D-06 DEPred=-6.37D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 1.2810D+00 9.9114D-02 Trust test= 1.00D+00 RLast= 3.30D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00335 0.00388 0.00483 0.01232 0.03624 Eigenvalues --- 0.04442 0.05200 0.05364 0.05498 0.05644 Eigenvalues --- 0.05700 0.05749 0.07140 0.07879 0.08243 Eigenvalues --- 0.11643 0.13195 0.13536 0.14301 0.14537 Eigenvalues --- 0.15156 0.15766 0.16239 0.16613 0.16778 Eigenvalues --- 0.17791 0.18313 0.19715 0.24983 0.28243 Eigenvalues --- 0.29077 0.31194 0.33107 0.33597 0.33925 Eigenvalues --- 0.34048 0.34144 0.34321 0.34412 0.34511 Eigenvalues --- 0.34670 0.34739 0.34995 0.357311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.28005128D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96024 0.03976 Iteration 1 RMS(Cart)= 0.00051505 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89994 -0.00001 -0.00003 0.00004 0.00001 2.89995 R2 2.07053 0.00000 -0.00000 -0.00000 -0.00000 2.07053 R3 2.07060 0.00000 0.00001 -0.00001 -0.00001 2.07059 R4 2.06860 0.00000 -0.00000 0.00002 0.00002 2.06862 R5 2.95484 -0.00004 0.00005 -0.00024 -0.00019 2.95465 R6 2.06512 -0.00002 -0.00000 -0.00005 -0.00005 2.06506 R7 2.07312 0.00002 -0.00001 0.00007 0.00006 2.07319 R8 2.89073 -0.00000 -0.00003 0.00003 0.00000 2.89073 R9 2.88995 -0.00005 0.00003 -0.00020 -0.00018 2.88977 R10 3.54314 -0.00001 0.00007 -0.00018 -0.00011 3.54303 R11 2.07540 0.00000 0.00001 -0.00002 -0.00001 2.07539 R12 2.06729 -0.00001 0.00001 -0.00002 -0.00002 2.06727 R13 2.06718 -0.00000 -0.00001 0.00002 0.00001 2.06719 R14 2.06504 0.00001 -0.00002 0.00005 0.00003 2.06508 R15 2.07211 0.00001 -0.00001 0.00004 0.00003 2.07214 R16 2.06648 0.00001 -0.00001 0.00003 0.00002 2.06650 A1 1.90816 -0.00001 0.00000 -0.00010 -0.00010 1.90806 A2 1.96279 0.00001 0.00003 0.00005 0.00008 1.96287 A3 1.95652 -0.00000 0.00001 -0.00006 -0.00004 1.95648 A4 1.87322 0.00000 -0.00001 0.00009 0.00008 1.87330 A5 1.87487 0.00000 -0.00001 -0.00000 -0.00001 1.87485 A6 1.88443 -0.00000 -0.00002 0.00002 0.00000 1.88443 A7 2.03928 0.00002 0.00003 0.00006 0.00009 2.03937 A8 1.89156 0.00022 -0.00013 0.00007 -0.00006 1.89150 A9 1.89745 -0.00025 0.00011 -0.00031 -0.00020 1.89725 A10 1.89823 0.00001 -0.00006 0.00034 0.00028 1.89851 A11 1.88178 0.00000 0.00006 -0.00015 -0.00009 1.88169 A12 1.84623 0.00000 -0.00000 -0.00003 -0.00004 1.84619 A13 1.93628 0.00006 -0.00002 -0.00017 -0.00019 1.93608 A14 2.00766 0.00001 0.00004 -0.00004 0.00001 2.00767 A15 1.88213 0.00002 0.00002 0.00015 0.00017 1.88229 A16 1.93501 -0.00025 0.00010 -0.00010 -0.00001 1.93501 A17 1.84924 0.00021 -0.00013 0.00025 0.00012 1.84935 A18 1.84339 -0.00002 -0.00002 -0.00004 -0.00007 1.84333 A19 1.90387 -0.00002 -0.00002 -0.00014 -0.00015 1.90372 A20 1.93857 0.00001 -0.00001 0.00005 0.00005 1.93861 A21 1.94517 -0.00000 0.00001 -0.00001 0.00000 1.94517 A22 1.88798 0.00001 -0.00001 0.00013 0.00012 1.88810 A23 1.89165 0.00001 0.00001 -0.00001 0.00000 1.89165 A24 1.89517 -0.00000 0.00001 -0.00003 -0.00002 1.89516 A25 1.95276 0.00003 -0.00000 0.00021 0.00020 1.95296 A26 1.91833 0.00000 -0.00003 0.00006 0.00003 1.91837 A27 1.92294 0.00000 -0.00005 0.00006 0.00001 1.92295 A28 1.89183 -0.00002 0.00004 -0.00019 -0.00015 1.89168 A29 1.88893 -0.00001 0.00001 -0.00008 -0.00007 1.88886 A30 1.88749 -0.00000 0.00003 -0.00007 -0.00005 1.88744 D1 -3.12463 0.00013 -0.00006 0.00025 0.00019 -3.12443 D2 1.00784 -0.00007 0.00011 -0.00031 -0.00020 1.00764 D3 -0.99106 -0.00006 0.00012 -0.00015 -0.00002 -0.99108 D4 -1.04572 0.00013 -0.00005 0.00033 0.00028 -1.04544 D5 3.08675 -0.00007 0.00011 -0.00023 -0.00012 3.08663 D6 1.08786 -0.00006 0.00013 -0.00007 0.00006 1.08792 D7 1.08152 0.00013 -0.00005 0.00036 0.00030 1.08183 D8 -1.06920 -0.00007 0.00011 -0.00020 -0.00009 -1.06928 D9 -3.06809 -0.00006 0.00013 -0.00004 0.00009 -3.06800 D10 2.09439 -0.00061 -0.00000 0.00000 0.00000 2.09439 D11 -0.11945 -0.00032 -0.00015 0.00032 0.00017 -0.11928 D12 -2.17096 -0.00032 -0.00016 0.00029 0.00013 -2.17082 D13 -2.04151 -0.00029 -0.00021 0.00042 0.00022 -2.04129 D14 2.02784 -0.00001 -0.00035 0.00074 0.00039 2.02822 D15 -0.02367 -0.00000 -0.00036 0.00072 0.00035 -0.02332 D16 -0.04731 -0.00028 -0.00021 0.00048 0.00027 -0.04704 D17 -2.26115 -0.00000 -0.00036 0.00080 0.00044 -2.26071 D18 1.97053 0.00001 -0.00037 0.00077 0.00041 1.97093 D19 -1.10626 0.00010 0.00023 0.00101 0.00124 -1.10502 D20 0.97316 0.00011 0.00020 0.00112 0.00132 0.97448 D21 3.08889 0.00011 0.00022 0.00112 0.00134 3.09022 D22 1.14700 -0.00003 0.00035 0.00075 0.00109 1.14809 D23 -3.05676 -0.00003 0.00032 0.00086 0.00117 -3.05559 D24 -0.94103 -0.00003 0.00034 0.00085 0.00119 -0.93985 D25 3.13878 -0.00007 0.00029 0.00078 0.00108 3.13985 D26 -1.06499 -0.00006 0.00026 0.00089 0.00116 -1.06383 D27 1.05074 -0.00006 0.00028 0.00088 0.00117 1.05191 D28 -1.00420 -0.00004 -0.00013 0.00029 0.00017 -1.00403 D29 1.09851 -0.00004 -0.00010 0.00023 0.00014 1.09865 D30 -3.10638 -0.00005 -0.00011 0.00022 0.00011 -3.10627 D31 3.06450 0.00008 -0.00022 0.00065 0.00043 3.06493 D32 -1.11597 0.00008 -0.00019 0.00059 0.00040 -1.11557 D33 0.96232 0.00008 -0.00020 0.00057 0.00037 0.96270 D34 1.06906 -0.00003 -0.00009 0.00043 0.00033 1.06939 D35 -3.11142 -0.00003 -0.00006 0.00037 0.00030 -3.11111 D36 -1.03313 -0.00003 -0.00008 0.00035 0.00027 -1.03285 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001948 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-6.181689D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504931 -0.748020 0.576794 2 6 0 0.239830 0.432017 1.215386 3 6 0 1.443793 0.084420 2.150418 4 6 0 2.740761 0.700912 1.623338 5 1 0 2.975156 0.261498 0.644502 6 1 0 2.638879 1.782674 1.496278 7 1 0 3.579286 0.506622 2.298440 8 1 0 -1.308171 -0.366239 -0.063169 9 1 0 0.147752 -1.364503 -0.051327 10 1 0 -0.964995 -1.399130 1.326920 11 1 0 -0.480984 1.030554 1.777842 12 1 0 0.612583 1.086128 0.417399 13 6 0 1.627826 -1.405498 2.441502 14 1 0 0.734679 -1.846246 2.891194 15 1 0 1.848204 -1.943281 1.511661 16 1 0 2.465721 -1.554991 3.128101 17 17 0 1.129759 0.888738 3.814649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534586 0.000000 3 C 2.639465 1.563533 0.000000 4 C 3.705290 2.548212 1.529706 0.000000 5 H 3.624186 2.799464 2.155044 1.098247 0.000000 6 H 4.139252 2.767420 2.177199 1.093953 1.775551 7 H 4.606411 3.511487 2.181857 1.093909 1.777799 8 H 1.095675 2.160607 3.560389 4.514086 4.386542 9 H 1.095711 2.200119 2.937138 3.714046 3.335007 10 H 1.094666 2.194799 2.946409 4.269738 4.329916 11 H 2.146256 1.092784 2.176867 3.242248 3.717635 12 H 2.153681 1.097083 2.167414 2.476251 2.512637 13 C 2.908276 2.608898 1.529200 2.518925 2.797031 14 H 2.845907 2.871182 2.186106 3.481355 3.809192 15 H 2.799977 2.883866 2.164054 2.793007 2.623554 16 H 3.998143 3.544187 2.165148 2.725629 3.118881 17 Cl 3.979308 2.785091 1.874888 2.726251 3.721391 6 7 8 9 10 6 H 0.000000 7 H 1.776553 0.000000 8 H 4.756985 5.497847 0.000000 9 H 4.301804 4.560476 1.765329 0.000000 10 H 4.810454 5.022572 1.765498 1.771714 0.000000 11 H 3.221569 4.126903 2.454504 3.078550 2.518127 12 H 2.398964 3.560263 2.455527 2.537985 3.080988 13 C 3.475647 2.735849 3.996688 2.899395 2.822242 14 H 4.329067 3.738868 3.884832 3.038912 2.352819 15 H 3.808955 3.101240 3.863917 2.381060 2.871292 16 H 3.719252 2.485681 5.083267 3.939292 3.877932 17 Cl 2.907130 2.906043 4.749310 4.581179 3.976321 11 12 13 14 15 11 H 0.000000 12 H 1.746362 0.000000 13 C 3.289662 3.366884 0.000000 14 H 3.315625 3.838409 1.092791 0.000000 15 H 3.786775 3.449853 1.096531 1.775518 0.000000 16 H 4.146241 4.213969 1.093542 1.771287 1.773408 17 Cl 2.600613 3.442054 2.719765 2.913587 3.720248 16 17 16 H 0.000000 17 Cl 2.868440 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5286900 1.9317784 1.7632851 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1069656762 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.58D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000021 -0.000011 0.000100 Rot= 1.000000 -0.000011 -0.000000 -0.000015 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362968021 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435490 0.000028387 -0.000550522 2 6 -0.000574929 -0.000227615 0.000672067 3 6 0.000030838 0.000750814 0.000234512 4 6 0.000125410 -0.000548835 -0.000356764 5 1 0.000000446 -0.000003292 0.000000074 6 1 0.000000150 -0.000002999 -0.000000056 7 1 0.000000198 -0.000000149 0.000000176 8 1 -0.000001077 -0.000000412 -0.000000102 9 1 0.000000081 -0.000001370 0.000001210 10 1 -0.000002499 -0.000003328 -0.000001739 11 1 -0.000001934 -0.000000200 0.000002236 12 1 -0.000005569 0.000001738 0.000000225 13 6 -0.000004115 0.000015897 -0.000004223 14 1 -0.000000368 -0.000003440 0.000000289 15 1 0.000001111 -0.000003697 0.000001033 16 1 -0.000000415 -0.000005052 0.000001455 17 17 -0.000002817 0.000003553 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750814 RMS 0.000216564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599895 RMS 0.000115291 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 25 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.60D-08 DEPred=-6.18D-08 R= 9.05D-01 Trust test= 9.05D-01 RLast= 3.91D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00334 0.00405 0.00495 0.01334 0.03619 Eigenvalues --- 0.04430 0.05196 0.05364 0.05480 0.05614 Eigenvalues --- 0.05698 0.05743 0.07136 0.07882 0.08114 Eigenvalues --- 0.11937 0.12949 0.13521 0.14036 0.14483 Eigenvalues --- 0.15187 0.15797 0.16219 0.16390 0.16754 Eigenvalues --- 0.17769 0.18420 0.19905 0.24895 0.28271 Eigenvalues --- 0.28880 0.31317 0.33016 0.33603 0.33959 Eigenvalues --- 0.34055 0.34144 0.34321 0.34395 0.34464 Eigenvalues --- 0.34668 0.34717 0.35033 0.355271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.82857574D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88682 0.11105 0.00213 Iteration 1 RMS(Cart)= 0.00007962 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89995 0.00000 -0.00000 0.00002 0.00002 2.89996 R2 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R3 2.07059 0.00000 0.00000 -0.00000 0.00000 2.07060 R4 2.06862 0.00000 -0.00000 0.00001 0.00000 2.06862 R5 2.95465 -0.00000 0.00002 -0.00005 -0.00002 2.95462 R6 2.06506 0.00000 0.00001 -0.00000 0.00001 2.06507 R7 2.07319 -0.00000 -0.00001 0.00000 -0.00000 2.07318 R8 2.89073 0.00001 -0.00000 0.00001 0.00001 2.89074 R9 2.88977 -0.00000 0.00002 -0.00005 -0.00003 2.88974 R10 3.54303 0.00000 0.00002 0.00003 0.00005 3.54308 R11 2.07539 0.00000 0.00000 0.00000 0.00001 2.07539 R12 2.06727 -0.00000 0.00000 -0.00001 -0.00001 2.06726 R13 2.06719 -0.00000 -0.00000 0.00000 0.00000 2.06719 R14 2.06508 0.00000 -0.00000 0.00001 0.00001 2.06508 R15 2.07214 0.00000 -0.00000 0.00001 0.00001 2.07215 R16 2.06650 0.00000 -0.00000 0.00001 0.00000 2.06650 A1 1.90806 0.00000 0.00001 -0.00001 0.00000 1.90806 A2 1.96287 -0.00000 -0.00001 0.00001 0.00000 1.96287 A3 1.95648 0.00001 0.00001 0.00002 0.00002 1.95650 A4 1.87330 0.00000 -0.00001 0.00001 0.00000 1.87330 A5 1.87485 -0.00000 0.00000 -0.00002 -0.00002 1.87484 A6 1.88443 -0.00000 -0.00000 -0.00002 -0.00002 1.88441 A7 2.03937 0.00000 -0.00001 0.00001 0.00000 2.03937 A8 1.89150 0.00024 -0.00000 -0.00004 -0.00004 1.89146 A9 1.89725 -0.00024 0.00003 -0.00002 0.00001 1.89726 A10 1.89851 -0.00001 -0.00003 0.00001 -0.00002 1.89849 A11 1.88169 0.00001 0.00001 0.00005 0.00006 1.88175 A12 1.84619 -0.00000 0.00000 -0.00001 -0.00001 1.84618 A13 1.93608 0.00009 0.00002 0.00003 0.00005 1.93613 A14 2.00767 0.00001 0.00000 -0.00001 -0.00000 2.00766 A15 1.88229 -0.00000 -0.00002 -0.00004 -0.00006 1.88224 A16 1.93501 -0.00027 0.00001 0.00002 0.00002 1.93503 A17 1.84935 0.00020 -0.00002 -0.00001 -0.00003 1.84932 A18 1.84333 -0.00001 0.00001 0.00000 0.00001 1.84334 A19 1.90372 -0.00000 0.00002 -0.00003 -0.00001 1.90370 A20 1.93861 0.00000 -0.00001 0.00001 0.00001 1.93862 A21 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A22 1.88810 0.00000 -0.00001 0.00003 0.00001 1.88811 A23 1.89165 0.00000 0.00000 -0.00001 -0.00001 1.89164 A24 1.89516 0.00000 0.00000 0.00000 0.00001 1.89516 A25 1.95296 0.00000 -0.00002 0.00004 0.00002 1.95299 A26 1.91837 0.00000 -0.00001 0.00003 0.00002 1.91839 A27 1.92295 0.00001 -0.00000 0.00004 0.00004 1.92299 A28 1.89168 -0.00000 0.00002 -0.00005 -0.00003 1.89165 A29 1.88886 -0.00000 0.00001 -0.00004 -0.00003 1.88883 A30 1.88744 -0.00000 0.00001 -0.00004 -0.00003 1.88741 D1 -3.12443 0.00012 -0.00003 0.00005 0.00002 -3.12441 D2 1.00764 -0.00006 0.00003 0.00006 0.00009 1.00773 D3 -0.99108 -0.00006 0.00001 0.00011 0.00012 -0.99096 D4 -1.04544 0.00012 -0.00003 0.00007 0.00003 -1.04541 D5 3.08663 -0.00006 0.00002 0.00008 0.00010 3.08673 D6 1.08792 -0.00006 0.00000 0.00013 0.00013 1.08804 D7 1.08183 0.00012 -0.00004 0.00007 0.00003 1.08186 D8 -1.06928 -0.00006 0.00002 0.00008 0.00010 -1.06919 D9 -3.06800 -0.00006 -0.00000 0.00013 0.00012 -3.06787 D10 2.09439 -0.00060 -0.00000 0.00000 0.00000 2.09439 D11 -0.11928 -0.00032 -0.00003 -0.00005 -0.00007 -0.11935 D12 -2.17082 -0.00031 -0.00002 -0.00002 -0.00004 -2.17087 D13 -2.04129 -0.00029 -0.00004 -0.00004 -0.00008 -2.04137 D14 2.02822 -0.00000 -0.00006 -0.00009 -0.00015 2.02807 D15 -0.02332 -0.00000 -0.00006 -0.00006 -0.00012 -0.02344 D16 -0.04704 -0.00029 -0.00004 -0.00003 -0.00007 -0.04711 D17 -2.26071 -0.00001 -0.00007 -0.00007 -0.00014 -2.26085 D18 1.97093 -0.00000 -0.00007 -0.00004 -0.00011 1.97082 D19 -1.10502 0.00010 -0.00013 -0.00006 -0.00019 -1.10521 D20 0.97448 0.00010 -0.00014 -0.00004 -0.00018 0.97431 D21 3.09022 0.00010 -0.00014 -0.00003 -0.00017 3.09006 D22 1.14809 -0.00004 -0.00011 -0.00003 -0.00013 1.14796 D23 -3.05559 -0.00004 -0.00012 -0.00001 -0.00012 -3.05571 D24 -0.93985 -0.00003 -0.00012 0.00000 -0.00011 -0.93996 D25 3.13985 -0.00006 -0.00011 -0.00002 -0.00013 3.13972 D26 -1.06383 -0.00006 -0.00012 -0.00000 -0.00012 -1.06395 D27 1.05191 -0.00006 -0.00012 0.00001 -0.00011 1.05180 D28 -1.00403 -0.00003 -0.00003 0.00015 0.00013 -1.00390 D29 1.09865 -0.00003 -0.00002 0.00014 0.00012 1.09877 D30 -3.10627 -0.00003 -0.00002 0.00014 0.00012 -3.10615 D31 3.06493 0.00007 -0.00006 0.00010 0.00004 3.06498 D32 -1.11557 0.00007 -0.00006 0.00009 0.00003 -1.11553 D33 0.96270 0.00007 -0.00005 0.00009 0.00004 0.96273 D34 1.06939 -0.00003 -0.00004 0.00010 0.00006 1.06945 D35 -3.11111 -0.00003 -0.00004 0.00009 0.00005 -3.11106 D36 -1.03285 -0.00003 -0.00004 0.00009 0.00005 -1.03280 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.959036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5635 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5292 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8749 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0982 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0928 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0965 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3236 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.464 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0979 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3319 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4213 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9699 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8473 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.3751 -DE/DX = 0.0002 ! ! A9 A(1,2,12) 108.7045 -DE/DX = -0.0002 ! ! A10 A(3,2,11) 108.7768 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.8127 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.779 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.9294 -DE/DX = 0.0001 ! ! A14 A(2,3,13) 115.0309 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.8475 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.8678 -DE/DX = -0.0003 ! ! A17 A(4,3,17) 105.9601 -DE/DX = 0.0002 ! ! A18 A(13,3,17) 105.6149 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.075 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0744 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.45 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.18 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3838 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5844 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.8966 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.9143 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.1768 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3854 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2238 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1426 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.0169 -DE/DX = 0.0001 ! ! D2 D(8,1,2,11) 57.7334 -DE/DX = -0.0001 ! ! D3 D(8,1,2,12) -56.7845 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -59.8995 -DE/DX = 0.0001 ! ! D5 D(9,1,2,11) 176.8509 -DE/DX = -0.0001 ! ! D6 D(9,1,2,12) 62.333 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 61.9841 -DE/DX = 0.0001 ! ! D8 D(10,1,2,11) -61.2655 -DE/DX = -0.0001 ! ! D9 D(10,1,2,12) -175.7834 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 119.9998 -DE/DX = -0.0006 ! ! D11 D(1,2,3,13) -6.8342 -DE/DX = -0.0003 ! ! D12 D(1,2,3,17) -124.3791 -DE/DX = -0.0003 ! ! D13 D(11,2,3,4) -116.9573 -DE/DX = -0.0003 ! ! D14 D(11,2,3,13) 116.2087 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -1.3362 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -2.6951 -DE/DX = -0.0003 ! ! D17 D(12,2,3,13) -129.5291 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 112.926 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.3131 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) 55.8337 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 177.0567 -DE/DX = 0.0001 ! ! D22 D(13,3,4,5) 65.7809 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -175.0724 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -53.8494 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 179.9003 -DE/DX = -0.0001 ! ! D26 D(17,3,4,6) -60.953 -DE/DX = -0.0001 ! ! D27 D(17,3,4,7) 60.2701 -DE/DX = -0.0001 ! ! D28 D(2,3,13,14) -57.5268 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 62.948 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -177.9762 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 175.6078 -DE/DX = 0.0001 ! ! D32 D(4,3,13,15) -63.9174 -DE/DX = 0.0001 ! ! D33 D(4,3,13,16) 55.1584 -DE/DX = 0.0001 ! ! D34 D(17,3,13,14) 61.2714 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -178.2537 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -59.178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01137953 RMS(Int)= 0.00788723 Iteration 2 RMS(Cart)= 0.00008965 RMS(Int)= 0.00788703 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00788703 Iteration 1 RMS(Cart)= 0.00762148 RMS(Int)= 0.00528339 Iteration 2 RMS(Cart)= 0.00510638 RMS(Int)= 0.00583812 Iteration 3 RMS(Cart)= 0.00342170 RMS(Int)= 0.00671734 Iteration 4 RMS(Cart)= 0.00229305 RMS(Int)= 0.00745793 Iteration 5 RMS(Cart)= 0.00153680 RMS(Int)= 0.00800304 Iteration 6 RMS(Cart)= 0.00103001 RMS(Int)= 0.00838585 Iteration 7 RMS(Cart)= 0.00069037 RMS(Int)= 0.00864920 Iteration 8 RMS(Cart)= 0.00046274 RMS(Int)= 0.00882846 Iteration 9 RMS(Cart)= 0.00031016 RMS(Int)= 0.00894977 Iteration 10 RMS(Cart)= 0.00020790 RMS(Int)= 0.00903158 Iteration 11 RMS(Cart)= 0.00013935 RMS(Int)= 0.00908663 Iteration 12 RMS(Cart)= 0.00009341 RMS(Int)= 0.00912363 Iteration 13 RMS(Cart)= 0.00006261 RMS(Int)= 0.00914848 Iteration 14 RMS(Cart)= 0.00004197 RMS(Int)= 0.00916515 Iteration 15 RMS(Cart)= 0.00002813 RMS(Int)= 0.00917633 Iteration 16 RMS(Cart)= 0.00001886 RMS(Int)= 0.00918383 Iteration 17 RMS(Cart)= 0.00001264 RMS(Int)= 0.00918886 Iteration 18 RMS(Cart)= 0.00000847 RMS(Int)= 0.00919223 Iteration 19 RMS(Cart)= 0.00000568 RMS(Int)= 0.00919449 Iteration 20 RMS(Cart)= 0.00000381 RMS(Int)= 0.00919601 Iteration 21 RMS(Cart)= 0.00000255 RMS(Int)= 0.00919702 Iteration 22 RMS(Cart)= 0.00000171 RMS(Int)= 0.00919771 Iteration 23 RMS(Cart)= 0.00000115 RMS(Int)= 0.00919816 Iteration 24 RMS(Cart)= 0.00000077 RMS(Int)= 0.00919847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521591 -0.752256 0.594713 2 6 0 0.265925 0.423666 1.188303 3 6 0 1.458574 0.067337 2.134475 4 6 0 2.745262 0.727773 1.635945 5 1 0 3.005431 0.310852 0.653730 6 1 0 2.615219 1.808284 1.524581 7 1 0 3.579360 0.545700 2.319895 8 1 0 -1.323723 -0.365870 -0.043876 9 1 0 0.103670 -1.404532 -0.025250 10 1 0 -0.988026 -1.368726 1.369870 11 1 0 -0.455333 1.029433 1.742404 12 1 0 0.652451 1.072812 0.392809 13 6 0 1.625027 -1.424260 2.427493 14 1 0 0.721516 -1.857191 2.863919 15 1 0 1.854116 -1.963679 1.500702 16 1 0 2.451467 -1.581529 3.126158 17 17 0 1.135801 0.877840 3.794060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534706 0.000000 3 C 2.638874 1.563529 0.000000 4 C 3.734566 2.537711 1.529795 0.000000 5 H 3.684233 2.793455 2.155150 1.098298 0.000000 6 H 4.154587 2.747623 2.177313 1.093991 1.775655 7 H 4.634517 3.503462 2.181959 1.093919 1.777823 8 H 1.095676 2.160698 3.560065 4.535912 4.436912 9 H 1.095797 2.200306 2.943905 3.779458 3.438571 10 H 1.094744 2.195001 2.938154 4.289935 4.391075 11 H 2.120377 1.092792 2.177703 3.216542 3.698440 12 H 2.179453 1.097090 2.166614 2.458515 2.487002 13 C 2.901489 2.607216 1.529192 2.552003 2.839430 14 H 2.813448 2.866628 2.186127 3.505069 3.847286 15 H 2.816443 2.884331 2.164059 2.838371 2.686333 16 H 3.991864 3.542976 2.165186 2.764042 3.162417 17 Cl 3.954742 2.784408 1.874919 2.696358 3.698468 6 7 8 9 10 6 H 0.000000 7 H 1.776572 0.000000 8 H 4.764689 5.518931 0.000000 9 H 4.362572 4.624233 1.765394 0.000000 10 H 4.806319 5.042677 1.765529 1.771847 0.000000 11 H 3.175271 4.104418 2.427296 3.059619 2.484695 12 H 2.382075 3.543769 2.483096 2.571608 3.099504 13 C 3.499295 2.777002 3.990361 2.886324 2.819520 14 H 4.337699 3.773211 3.855167 2.988968 2.322351 15 H 3.848058 3.153495 3.877807 2.388564 2.906692 16 H 3.752691 2.539154 5.077303 3.933809 3.867809 17 Cl 2.864426 2.873058 4.725021 4.567455 3.928663 11 12 13 14 15 11 H 0.000000 12 H 1.746561 0.000000 13 C 3.289050 3.364701 0.000000 14 H 3.312909 3.833545 1.092807 0.000000 15 H 3.788231 3.448436 1.096538 1.775523 0.000000 16 H 4.145043 4.213452 1.093558 1.771296 1.773407 17 Cl 2.600766 3.440952 2.721490 2.918422 3.721518 16 17 16 H 0.000000 17 Cl 2.868024 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5204453 1.9349858 1.7770372 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3541432308 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.003523 -0.007238 -0.013193 Rot= 1.000000 -0.000283 -0.000465 -0.000096 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362296605 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002646086 0.000090925 -0.003966953 2 6 -0.004464136 -0.001210599 0.004569085 3 6 -0.002323736 0.005764645 0.001169582 4 6 0.002108168 -0.005360522 -0.001851783 5 1 0.000485528 0.000050960 -0.000267928 6 1 -0.000499615 -0.000497279 0.000232766 7 1 0.000130329 0.000010788 -0.000073984 8 1 -0.000024433 -0.000064931 -0.000033690 9 1 -0.000360606 -0.000424894 -0.000163241 10 1 0.000240889 0.000551146 0.000163488 11 1 0.001777522 0.002226638 0.000683309 12 1 -0.001203669 -0.002239480 -0.001601349 13 6 0.003145238 0.001446493 -0.001064737 14 1 0.000135011 0.000572344 -0.000116552 15 1 0.000034251 -0.000084636 -0.000130699 16 1 0.000138777 -0.000092025 -0.000027395 17 17 -0.001965603 -0.000739573 0.002480079 ------------------------------------------------------------------- Cartesian Forces: Max 0.005764645 RMS 0.001904310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005688878 RMS 0.001308275 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 26 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00334 0.00405 0.00495 0.01336 0.03566 Eigenvalues --- 0.04456 0.05195 0.05364 0.05478 0.05614 Eigenvalues --- 0.05699 0.05743 0.07226 0.07880 0.08062 Eigenvalues --- 0.11945 0.12946 0.13486 0.14032 0.14487 Eigenvalues --- 0.15175 0.15793 0.16219 0.16377 0.16753 Eigenvalues --- 0.17763 0.18396 0.19942 0.24855 0.28272 Eigenvalues --- 0.28871 0.31320 0.33047 0.33602 0.33960 Eigenvalues --- 0.34056 0.34143 0.34321 0.34395 0.34466 Eigenvalues --- 0.34673 0.34717 0.35032 0.355371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30085361D-03 EMin= 3.33980904D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03665589 RMS(Int)= 0.00080202 Iteration 2 RMS(Cart)= 0.00085572 RMS(Int)= 0.00017664 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017664 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000758 Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000841 Iteration 5 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000902 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000946 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90017 0.00015 0.00000 -0.00089 -0.00089 2.89928 R2 2.07053 0.00001 0.00000 0.00003 0.00003 2.07056 R3 2.07076 0.00014 0.00000 -0.00083 -0.00083 2.06993 R4 2.06877 -0.00030 0.00000 0.00050 0.00050 2.06926 R5 2.95464 0.00102 0.00000 0.00087 0.00087 2.95551 R6 2.06508 0.00041 0.00000 -0.00022 -0.00022 2.06486 R7 2.07320 -0.00059 0.00000 0.00057 0.00057 2.07377 R8 2.89089 0.00001 0.00000 0.00002 0.00002 2.89091 R9 2.88975 -0.00168 0.00000 0.00012 0.00012 2.88987 R10 3.54308 0.00221 0.00000 -0.00219 -0.00219 3.54089 R11 2.07548 0.00034 0.00000 -0.00048 -0.00048 2.07500 R12 2.06734 -0.00045 0.00000 0.00017 0.00017 2.06751 R13 2.06721 0.00005 0.00000 -0.00003 -0.00003 2.06718 R14 2.06511 -0.00039 0.00000 -0.00035 -0.00035 2.06475 R15 2.07216 0.00016 0.00000 0.00037 0.00037 2.07252 R16 2.06653 0.00010 0.00000 0.00012 0.00012 2.06665 A1 1.90803 0.00009 0.00000 0.00003 0.00003 1.90806 A2 1.96289 0.00100 0.00000 -0.00045 -0.00045 1.96243 A3 1.95653 -0.00099 0.00000 0.00084 0.00084 1.95737 A4 1.87329 -0.00035 0.00000 0.00073 0.00073 1.87401 A5 1.87480 0.00023 0.00000 -0.00103 -0.00103 1.87378 A6 1.88443 0.00001 0.00000 -0.00014 -0.00014 1.88429 A7 2.03852 0.00094 0.00000 0.00528 0.00488 2.04340 A8 1.85686 0.00264 0.00000 0.03837 0.03833 1.89519 A9 1.93233 -0.00331 0.00000 -0.04023 -0.04009 1.89224 A10 1.89964 -0.00177 0.00000 -0.00078 -0.00132 1.89831 A11 1.88062 0.00136 0.00000 -0.00065 -0.00097 1.87965 A12 1.84647 0.00006 0.00000 -0.00173 -0.00128 1.84519 A13 1.92408 0.00231 0.00000 0.01133 0.01079 1.93487 A14 2.00566 0.00210 0.00000 0.00162 0.00142 2.00708 A15 1.88159 -0.00139 0.00000 0.00378 0.00340 1.88499 A16 1.97359 -0.00569 0.00000 -0.04417 -0.04401 1.92959 A17 1.81999 0.00293 0.00000 0.03412 0.03397 1.85396 A18 1.84501 -0.00011 0.00000 -0.00130 -0.00086 1.84415 A19 1.90371 0.00076 0.00000 -0.00122 -0.00122 1.90248 A20 1.93862 -0.00101 0.00000 0.00087 0.00087 1.93950 A21 1.94519 0.00024 0.00000 -0.00033 -0.00033 1.94486 A22 1.88815 0.00010 0.00000 0.00053 0.00053 1.88868 A23 1.89162 -0.00036 0.00000 0.00061 0.00061 1.89222 A24 1.89513 0.00028 0.00000 -0.00043 -0.00043 1.89470 A25 1.95299 -0.00069 0.00000 0.00170 0.00170 1.95469 A26 1.91838 0.00011 0.00000 -0.00034 -0.00034 1.91804 A27 1.92299 0.00022 0.00000 0.00058 0.00058 1.92358 A28 1.89166 0.00026 0.00000 -0.00080 -0.00080 1.89086 A29 1.88883 0.00022 0.00000 -0.00027 -0.00027 1.88856 A30 1.88741 -0.00009 0.00000 -0.00098 -0.00098 1.88643 D1 3.14082 0.00005 0.00000 0.01964 0.01968 -3.12268 D2 1.01650 -0.00031 0.00000 -0.01258 -0.01286 1.00364 D3 -0.98176 -0.00018 0.00000 -0.01169 -0.01145 -0.99321 D4 -1.06338 0.00031 0.00000 0.02028 0.02032 -1.04306 D5 3.09548 -0.00005 0.00000 -0.01194 -0.01222 3.08326 D6 1.09722 0.00007 0.00000 -0.01105 -0.01081 1.08641 D7 1.06395 0.00033 0.00000 0.02038 0.02042 1.08437 D8 -1.06038 -0.00003 0.00000 -0.01184 -0.01212 -1.07250 D9 -3.05864 0.00009 0.00000 -0.01095 -0.01071 -3.06935 D10 2.18166 -0.00448 0.00000 0.00000 -0.00000 2.18166 D11 -0.07322 -0.00042 0.00000 0.05003 0.05019 -0.02303 D12 -2.12518 -0.00059 0.00000 0.04807 0.04805 -2.07713 D13 -1.99975 -0.00175 0.00000 0.05358 0.05350 -1.94625 D14 2.02856 0.00231 0.00000 0.10361 0.10369 2.13225 D15 -0.02340 0.00214 0.00000 0.10165 0.10155 0.07815 D16 -0.00515 -0.00187 0.00000 0.05082 0.05082 0.04567 D17 -2.26003 0.00219 0.00000 0.10085 0.10102 -2.15901 D18 1.97120 0.00201 0.00000 0.09889 0.09887 2.07008 D19 -1.11910 0.00035 0.00000 0.00716 0.00726 -1.11184 D20 0.96046 0.00034 0.00000 0.00757 0.00767 0.96813 D21 3.07618 0.00016 0.00000 0.00740 0.00750 3.08369 D22 1.15298 0.00046 0.00000 -0.01798 -0.01777 1.13521 D23 -3.05064 0.00045 0.00000 -0.01756 -0.01735 -3.06800 D24 -0.93492 0.00027 0.00000 -0.01773 -0.01752 -0.95244 D25 -3.13458 -0.00064 0.00000 -0.02048 -0.02079 3.12781 D26 -1.05502 -0.00065 0.00000 -0.02007 -0.02038 -1.07540 D27 1.06070 -0.00083 0.00000 -0.02024 -0.02055 1.04016 D28 -0.99836 0.00015 0.00000 -0.00895 -0.00879 -1.00715 D29 1.10431 0.00009 0.00000 -0.00908 -0.00891 1.09540 D30 -3.10061 0.00019 0.00000 -0.01014 -0.00997 -3.11058 D31 3.05468 0.00020 0.00000 0.01401 0.01396 3.06864 D32 -1.12583 0.00014 0.00000 0.01389 0.01384 -1.11199 D33 0.95243 0.00023 0.00000 0.01283 0.01278 0.96521 D34 1.07418 -0.00044 0.00000 -0.00421 -0.00432 1.06985 D35 -3.10633 -0.00050 0.00000 -0.00434 -0.00445 -3.11078 D36 -1.02807 -0.00041 0.00000 -0.00539 -0.00551 -1.03358 Item Value Threshold Converged? Maximum Force 0.003702 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.113299 0.001800 NO RMS Displacement 0.036669 0.001200 NO Predicted change in Energy=-6.912637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540179 -0.750343 0.610325 2 6 0 0.255611 0.426674 1.189313 3 6 0 1.445301 0.080801 2.143817 4 6 0 2.743979 0.720721 1.649613 5 1 0 3.005028 0.291639 0.673171 6 1 0 2.629527 1.802026 1.528403 7 1 0 3.570370 0.533473 2.341454 8 1 0 -1.325169 -0.366917 -0.050975 9 1 0 0.085256 -1.426669 0.017680 10 1 0 -1.030480 -1.341068 1.391151 11 1 0 -0.435826 1.089388 1.715301 12 1 0 0.657314 1.016942 0.355955 13 6 0 1.648770 -1.411605 2.408293 14 1 0 0.755878 -1.877599 2.831864 15 1 0 1.895421 -1.926377 1.471812 16 1 0 2.476771 -1.562138 3.106695 17 17 0 1.087578 0.846710 3.816058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534235 0.000000 3 C 2.642825 1.563991 0.000000 4 C 3.745643 2.547609 1.529804 0.000000 5 H 3.695696 2.800702 2.154067 1.098042 0.000000 6 H 4.171869 2.764426 2.178013 1.094080 1.775863 7 H 4.641293 3.510906 2.181718 1.093905 1.777994 8 H 1.095693 2.160317 3.562733 4.542348 4.439448 9 H 1.095360 2.199233 2.939838 3.787254 3.450699 10 H 1.095007 2.195377 2.952576 4.308632 4.412092 11 H 2.148598 1.092676 2.177042 3.201779 3.682651 12 H 2.149881 1.097390 2.166502 2.472947 2.477591 13 C 2.908857 2.608845 1.529255 2.514337 2.784084 14 H 2.808150 2.873659 2.187246 3.478725 3.797924 15 H 2.838549 2.881949 2.164015 2.785460 2.605504 16 H 3.999107 3.544753 2.165713 2.721384 3.104446 17 Cl 3.934068 2.787183 1.873759 2.730022 3.723232 6 7 8 9 10 6 H 0.000000 7 H 1.776362 0.000000 8 H 4.778951 5.522746 0.000000 9 H 4.379506 4.624728 1.765527 0.000000 10 H 4.826337 5.058141 1.765089 1.771614 0.000000 11 H 3.152646 4.092764 2.455909 3.079608 2.523054 12 H 2.424998 3.558348 2.451713 2.532373 3.079040 13 C 3.473257 2.735021 3.997960 2.856542 2.866693 14 H 4.330036 3.738333 3.863118 2.927918 2.356819 15 H 3.800408 3.100418 3.888830 2.375059 2.984960 16 H 3.719131 2.484580 5.084701 3.908927 3.910597 17 Cl 2.919520 2.904621 4.716798 4.538786 3.892649 11 12 13 14 15 11 H 0.000000 12 H 1.745859 0.000000 13 C 3.328775 3.330602 0.000000 14 H 3.386722 3.810276 1.092620 0.000000 15 H 3.819534 3.382480 1.096733 1.775015 0.000000 16 H 4.177294 4.186722 1.093623 1.771022 1.772986 17 Cl 2.606306 3.490904 2.719692 2.915566 3.719961 16 17 16 H 0.000000 17 Cl 2.869774 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4726228 1.9565604 1.7689013 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1652553863 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.51D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.009324 0.012724 0.004198 Rot= 0.999981 -0.004729 0.002148 -0.003415 Ang= -0.71 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.362983958 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303457 -0.000084580 0.000437344 2 6 0.000208613 -0.000106866 -0.000195184 3 6 -0.000089148 -0.000134741 -0.000178041 4 6 -0.000115734 0.000319624 0.000144288 5 1 0.000030854 0.000058901 0.000018744 6 1 0.000019768 0.000038642 -0.000049418 7 1 -0.000020926 0.000021763 0.000021042 8 1 0.000014649 0.000010841 -0.000009015 9 1 0.000026666 0.000009015 -0.000023871 10 1 0.000058692 0.000043981 0.000040727 11 1 0.000110078 0.000254091 -0.000010937 12 1 0.000194271 -0.000127120 -0.000006816 13 6 0.000041770 -0.000334200 -0.000068829 14 1 -0.000056602 0.000069601 -0.000005173 15 1 -0.000003436 0.000057924 -0.000028858 16 1 -0.000002939 0.000069194 -0.000026764 17 17 -0.000113120 -0.000166071 -0.000059238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437344 RMS 0.000133400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438600 RMS 0.000114895 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 26 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.87D-04 DEPred=-6.91D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.2810D+00 7.5263D-01 Trust test= 9.94D-01 RLast= 2.51D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00405 0.00495 0.01323 0.03623 Eigenvalues --- 0.04423 0.05192 0.05361 0.05477 0.05613 Eigenvalues --- 0.05699 0.05744 0.07103 0.07908 0.08121 Eigenvalues --- 0.11990 0.12976 0.13525 0.14024 0.14507 Eigenvalues --- 0.15195 0.15796 0.16208 0.16381 0.16760 Eigenvalues --- 0.17770 0.18411 0.19894 0.24896 0.28344 Eigenvalues --- 0.28930 0.31324 0.33089 0.33604 0.33962 Eigenvalues --- 0.34054 0.34144 0.34321 0.34395 0.34464 Eigenvalues --- 0.34671 0.34718 0.35025 0.355981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.19753033D-06 EMin= 3.33791777D-03 Quartic linear search produced a step of 0.06056. Iteration 1 RMS(Cart)= 0.00326930 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00000964 RMS(Int)= 0.00001197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001197 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89928 -0.00005 -0.00005 -0.00031 -0.00036 2.89892 R2 2.07056 -0.00000 0.00000 0.00001 0.00001 2.07057 R3 2.06993 0.00002 -0.00005 0.00002 -0.00003 2.06990 R4 2.06926 -0.00002 0.00003 -0.00003 -0.00000 2.06926 R5 2.95551 -0.00038 0.00005 -0.00077 -0.00071 2.95480 R6 2.06486 0.00008 -0.00001 0.00016 0.00014 2.06500 R7 2.07377 0.00001 0.00003 0.00020 0.00023 2.07400 R8 2.89091 0.00007 0.00000 0.00025 0.00025 2.89116 R9 2.88987 0.00011 0.00001 0.00115 0.00116 2.89103 R10 3.54089 -0.00010 -0.00013 -0.00234 -0.00247 3.53842 R11 2.07500 -0.00003 -0.00003 -0.00020 -0.00023 2.07477 R12 2.06751 0.00004 0.00001 0.00023 0.00024 2.06775 R13 2.06718 -0.00001 -0.00000 -0.00000 -0.00001 2.06718 R14 2.06475 0.00001 -0.00002 0.00004 0.00002 2.06477 R15 2.07252 -0.00000 0.00002 -0.00014 -0.00011 2.07241 R16 2.06665 -0.00003 0.00001 -0.00008 -0.00007 2.06658 A1 1.90806 0.00001 0.00000 0.00021 0.00021 1.90827 A2 1.96243 -0.00001 -0.00003 -0.00077 -0.00080 1.96163 A3 1.95737 -0.00010 0.00005 0.00002 0.00007 1.95744 A4 1.87401 0.00001 0.00004 0.00001 0.00005 1.87406 A5 1.87378 0.00006 -0.00006 0.00034 0.00028 1.87406 A6 1.88429 0.00005 -0.00001 0.00024 0.00023 1.88452 A7 2.04340 -0.00017 0.00030 -0.00041 -0.00014 2.04326 A8 1.89519 -0.00002 0.00232 0.00184 0.00415 1.89934 A9 1.89224 0.00029 -0.00243 0.00009 -0.00233 1.88990 A10 1.89831 0.00003 -0.00008 0.00144 0.00132 1.89964 A11 1.87965 -0.00009 -0.00006 -0.00273 -0.00281 1.87684 A12 1.84519 -0.00003 -0.00008 -0.00028 -0.00032 1.84487 A13 1.93487 -0.00006 0.00065 -0.00077 -0.00015 1.93472 A14 2.00708 -0.00011 0.00009 -0.00144 -0.00137 2.00571 A15 1.88499 -0.00001 0.00021 0.00049 0.00067 1.88566 A16 1.92959 0.00024 -0.00267 0.00075 -0.00191 1.92768 A17 1.85396 -0.00007 0.00206 0.00104 0.00309 1.85705 A18 1.84415 -0.00000 -0.00005 0.00019 0.00017 1.84432 A19 1.90248 0.00008 -0.00007 0.00032 0.00025 1.90273 A20 1.93950 0.00004 0.00005 0.00040 0.00045 1.93994 A21 1.94486 -0.00004 -0.00002 -0.00029 -0.00031 1.94454 A22 1.88868 -0.00006 0.00003 -0.00044 -0.00041 1.88828 A23 1.89222 -0.00001 0.00004 0.00022 0.00026 1.89248 A24 1.89470 -0.00001 -0.00003 -0.00022 -0.00024 1.89446 A25 1.95469 -0.00010 0.00010 -0.00077 -0.00067 1.95402 A26 1.91804 -0.00006 -0.00002 -0.00032 -0.00034 1.91770 A27 1.92358 -0.00006 0.00004 -0.00044 -0.00041 1.92317 A28 1.89086 0.00008 -0.00005 0.00066 0.00061 1.89147 A29 1.88856 0.00009 -0.00002 0.00054 0.00052 1.88908 A30 1.88643 0.00006 -0.00006 0.00040 0.00035 1.88678 D1 -3.12268 -0.00003 0.00119 -0.00011 0.00109 -3.12159 D2 1.00364 0.00007 -0.00078 -0.00329 -0.00408 0.99955 D3 -0.99321 -0.00004 -0.00069 -0.00396 -0.00464 -0.99785 D4 -1.04306 -0.00003 0.00123 -0.00045 0.00079 -1.04227 D5 3.08326 0.00007 -0.00074 -0.00362 -0.00438 3.07887 D6 1.08641 -0.00004 -0.00065 -0.00430 -0.00494 1.08147 D7 1.08437 -0.00004 0.00124 -0.00069 0.00055 1.08492 D8 -1.07250 0.00006 -0.00073 -0.00386 -0.00462 -1.07712 D9 -3.06935 -0.00006 -0.00065 -0.00454 -0.00517 -3.07452 D10 2.18166 0.00044 -0.00000 0.00000 -0.00000 2.18166 D11 -0.02303 0.00024 0.00304 0.00081 0.00386 -0.01916 D12 -2.07713 0.00032 0.00291 0.00112 0.00403 -2.07310 D13 -1.94625 0.00031 0.00324 0.00338 0.00661 -1.93964 D14 2.13225 0.00012 0.00628 0.00419 0.01048 2.14273 D15 0.07815 0.00019 0.00615 0.00450 0.01064 0.08879 D16 0.04567 0.00025 0.00308 0.00237 0.00545 0.05113 D17 -2.15901 0.00005 0.00612 0.00319 0.00931 -2.14970 D18 2.07008 0.00013 0.00599 0.00349 0.00948 2.07955 D19 -1.11184 -0.00003 0.00044 -0.00160 -0.00115 -1.11300 D20 0.96813 -0.00004 0.00046 -0.00170 -0.00123 0.96691 D21 3.08369 -0.00005 0.00045 -0.00190 -0.00144 3.08225 D22 1.13521 -0.00003 -0.00108 -0.00353 -0.00459 1.13062 D23 -3.06800 -0.00003 -0.00105 -0.00363 -0.00466 -3.07266 D24 -0.95244 -0.00005 -0.00106 -0.00383 -0.00488 -0.95732 D25 3.12781 0.00005 -0.00126 -0.00238 -0.00366 3.12415 D26 -1.07540 0.00005 -0.00123 -0.00248 -0.00373 -1.07913 D27 1.04016 0.00003 -0.00124 -0.00268 -0.00395 1.03621 D28 -1.00715 0.00004 -0.00053 -0.00054 -0.00106 -1.00821 D29 1.09540 0.00004 -0.00054 -0.00043 -0.00096 1.09444 D30 -3.11058 0.00004 -0.00060 -0.00040 -0.00100 -3.11158 D31 3.06864 0.00000 0.00085 0.00104 0.00188 3.07053 D32 -1.11199 -0.00001 0.00084 0.00115 0.00199 -1.11001 D33 0.96521 -0.00001 0.00077 0.00118 0.00195 0.96716 D34 1.06985 -0.00004 -0.00026 -0.00064 -0.00091 1.06894 D35 -3.11078 -0.00004 -0.00027 -0.00053 -0.00081 -3.11159 D36 -1.03358 -0.00004 -0.00033 -0.00050 -0.00084 -1.03442 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.012448 0.001800 NO RMS Displacement 0.003271 0.001200 NO Predicted change in Energy=-5.369677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540623 -0.750501 0.612728 2 6 0 0.255170 0.426958 1.190302 3 6 0 1.444320 0.081943 2.145170 4 6 0 2.743255 0.721079 1.650214 5 1 0 3.005083 0.290134 0.674941 6 1 0 2.629108 1.802244 1.526370 7 1 0 3.569039 0.535549 2.343238 8 1 0 -1.324811 -0.368038 -0.050092 9 1 0 0.085640 -1.427580 0.021849 10 1 0 -1.031628 -1.339892 1.394115 11 1 0 -0.433613 1.095975 1.711933 12 1 0 0.660991 1.011220 0.354549 13 6 0 1.649083 -1.411545 2.406058 14 1 0 0.756197 -1.878686 2.828406 15 1 0 1.896274 -1.923422 1.468204 16 1 0 2.477161 -1.562679 3.104182 17 17 0 1.084502 0.842896 3.817761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534042 0.000000 3 C 2.642222 1.563613 0.000000 4 C 3.745101 2.547272 1.529938 0.000000 5 H 3.695784 2.801132 2.154275 1.097919 0.000000 6 H 4.171144 2.764044 2.178548 1.094205 1.775603 7 H 4.640895 3.510382 2.181610 1.093902 1.778058 8 H 1.095700 2.160309 3.562266 4.541627 4.439239 9 H 1.095344 2.198484 2.938224 3.785660 3.449669 10 H 1.095004 2.195256 2.952290 4.308472 4.412395 11 H 2.151552 1.092751 2.177748 3.199508 3.680946 12 H 2.148067 1.097514 2.164136 2.469566 2.473334 13 C 2.906514 2.607902 1.529869 2.513284 2.780506 14 H 2.804242 2.872352 2.187325 3.477832 3.794559 15 H 2.836556 2.880059 2.164263 2.782784 2.599721 16 H 3.996748 3.543845 2.165929 2.720364 3.100456 17 Cl 3.930926 2.786456 1.872452 2.732135 3.724446 6 7 8 9 10 6 H 0.000000 7 H 1.776305 0.000000 8 H 4.777953 5.522161 0.000000 9 H 4.377736 4.623504 1.765553 0.000000 10 H 4.826127 5.058087 1.765273 1.771748 0.000000 11 H 3.148573 4.090702 2.458109 3.081288 2.528256 12 H 2.423297 3.554981 2.451428 2.527739 3.077887 13 C 3.473145 2.735206 3.995700 2.851151 2.866247 14 H 4.330397 3.738448 3.859845 2.920600 2.354529 15 H 3.797501 3.100058 3.885850 2.369852 2.986404 16 H 3.719581 2.484712 5.082480 3.903640 3.909676 17 Cl 2.925171 2.905444 4.715022 4.534505 3.888011 11 12 13 14 15 11 H 0.000000 12 H 1.745805 0.000000 13 C 3.332730 3.324877 0.000000 14 H 3.392752 3.805337 1.092631 0.000000 15 H 3.821588 3.373170 1.096672 1.775366 0.000000 16 H 4.180838 4.181377 1.093587 1.771336 1.773130 17 Cl 2.608300 3.493069 2.719221 2.914381 3.719127 16 17 16 H 0.000000 17 Cl 2.869754 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4704240 1.9590463 1.7697621 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.2158727656 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001311 0.001417 0.000942 Rot= 1.000000 -0.000518 0.000068 -0.000287 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362989447 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580756 -0.000004047 0.000671538 2 6 0.000750321 0.000164906 -0.000808430 3 6 -0.000008594 -0.000874982 -0.000344546 4 6 -0.000188979 0.000681844 0.000463657 5 1 0.000003094 0.000002615 0.000002476 6 1 0.000006721 0.000004264 -0.000001503 7 1 0.000010581 0.000007186 -0.000000816 8 1 0.000007007 0.000003061 0.000004933 9 1 -0.000003792 0.000017334 0.000000347 10 1 0.000007180 0.000010851 0.000005648 11 1 0.000004983 0.000008105 0.000004117 12 1 0.000018703 0.000003491 0.000000522 13 6 -0.000024946 -0.000052786 0.000009473 14 1 0.000008543 0.000007646 -0.000002414 15 1 0.000000805 0.000007024 0.000001480 16 1 0.000001409 0.000015372 -0.000006153 17 17 -0.000012277 -0.000001884 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874982 RMS 0.000267062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761464 RMS 0.000146578 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 26 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.49D-06 DEPred=-5.37D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 1.2810D+00 8.6242D-02 Trust test= 1.02D+00 RLast= 2.87D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00329 0.00404 0.00496 0.01339 0.03628 Eigenvalues --- 0.04421 0.05195 0.05365 0.05478 0.05613 Eigenvalues --- 0.05699 0.05747 0.07080 0.07879 0.08122 Eigenvalues --- 0.11990 0.12983 0.13524 0.13915 0.14517 Eigenvalues --- 0.15196 0.15782 0.16205 0.16355 0.16763 Eigenvalues --- 0.17771 0.18423 0.19888 0.24831 0.28261 Eigenvalues --- 0.28906 0.31320 0.33095 0.33605 0.33961 Eigenvalues --- 0.34053 0.34145 0.34322 0.34395 0.34465 Eigenvalues --- 0.34673 0.34720 0.35035 0.357021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.22006524D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04189 -0.04189 Iteration 1 RMS(Cart)= 0.00028461 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89892 0.00002 -0.00002 0.00007 0.00006 2.89898 R2 2.07057 -0.00001 0.00000 -0.00003 -0.00003 2.07055 R3 2.06990 -0.00001 -0.00000 -0.00004 -0.00004 2.06986 R4 2.06926 -0.00000 -0.00000 -0.00002 -0.00002 2.06924 R5 2.95480 -0.00004 -0.00003 -0.00012 -0.00015 2.95466 R6 2.06500 0.00000 0.00001 0.00000 0.00001 2.06501 R7 2.07400 0.00001 0.00001 0.00002 0.00003 2.07403 R8 2.89116 -0.00000 0.00001 -0.00004 -0.00003 2.89114 R9 2.89103 0.00002 0.00005 0.00004 0.00009 2.89113 R10 3.53842 0.00000 -0.00010 0.00013 0.00002 3.53844 R11 2.07477 -0.00000 -0.00001 0.00000 -0.00001 2.07476 R12 2.06775 0.00000 0.00001 0.00001 0.00002 2.06777 R13 2.06718 0.00001 -0.00000 0.00002 0.00002 2.06719 R14 2.06477 -0.00001 0.00000 -0.00004 -0.00004 2.06473 R15 2.07241 -0.00000 -0.00000 -0.00001 -0.00001 2.07240 R16 2.06658 -0.00000 -0.00000 -0.00001 -0.00001 2.06657 A1 1.90827 -0.00000 0.00001 -0.00010 -0.00009 1.90819 A2 1.96163 -0.00001 -0.00003 -0.00002 -0.00005 1.96158 A3 1.95744 -0.00001 0.00000 -0.00007 -0.00007 1.95737 A4 1.87406 0.00000 0.00000 0.00003 0.00003 1.87410 A5 1.87406 0.00001 0.00001 0.00006 0.00007 1.87413 A6 1.88452 0.00001 0.00001 0.00010 0.00011 1.88463 A7 2.04326 0.00004 -0.00001 0.00021 0.00021 2.04347 A8 1.89934 -0.00030 0.00017 -0.00011 0.00006 1.89940 A9 1.88990 0.00030 -0.00010 0.00005 -0.00004 1.88986 A10 1.89964 -0.00000 0.00006 -0.00011 -0.00006 1.89958 A11 1.87684 -0.00003 -0.00012 -0.00005 -0.00017 1.87666 A12 1.84487 0.00001 -0.00001 -0.00001 -0.00002 1.84485 A13 1.93472 -0.00010 -0.00001 0.00007 0.00006 1.93478 A14 2.00571 -0.00002 -0.00006 0.00002 -0.00004 2.00567 A15 1.88566 -0.00001 0.00003 -0.00011 -0.00008 1.88557 A16 1.92768 0.00034 -0.00008 0.00009 0.00001 1.92769 A17 1.85705 -0.00025 0.00013 -0.00005 0.00008 1.85713 A18 1.84432 0.00001 0.00001 -0.00003 -0.00003 1.84429 A19 1.90273 0.00000 0.00001 -0.00000 0.00001 1.90274 A20 1.93994 0.00001 0.00002 0.00001 0.00003 1.93998 A21 1.94454 0.00001 -0.00001 0.00011 0.00010 1.94464 A22 1.88828 -0.00000 -0.00002 -0.00003 -0.00004 1.88823 A23 1.89248 -0.00001 0.00001 -0.00003 -0.00002 1.89246 A24 1.89446 -0.00001 -0.00001 -0.00006 -0.00007 1.89438 A25 1.95402 0.00000 -0.00003 0.00003 0.00001 1.95403 A26 1.91770 -0.00000 -0.00001 -0.00003 -0.00005 1.91765 A27 1.92317 -0.00002 -0.00002 -0.00013 -0.00015 1.92302 A28 1.89147 0.00001 0.00003 0.00006 0.00009 1.89156 A29 1.88908 0.00001 0.00002 0.00007 0.00009 1.88917 A30 1.88678 0.00001 0.00001 0.00001 0.00002 1.88680 D1 -3.12159 -0.00016 0.00005 -0.00063 -0.00058 -3.12218 D2 0.99955 0.00008 -0.00017 -0.00054 -0.00071 0.99884 D3 -0.99785 0.00007 -0.00019 -0.00050 -0.00070 -0.99855 D4 -1.04227 -0.00016 0.00003 -0.00067 -0.00063 -1.04290 D5 3.07887 0.00008 -0.00018 -0.00058 -0.00076 3.07811 D6 1.08147 0.00007 -0.00021 -0.00054 -0.00075 1.08072 D7 1.08492 -0.00016 0.00002 -0.00060 -0.00057 1.08435 D8 -1.07712 0.00008 -0.00019 -0.00051 -0.00070 -1.07782 D9 -3.07452 0.00007 -0.00022 -0.00047 -0.00069 -3.07521 D10 2.18166 0.00076 -0.00000 0.00000 0.00000 2.18166 D11 -0.01916 0.00040 0.00016 -0.00020 -0.00003 -0.01920 D12 -2.07310 0.00040 0.00017 -0.00009 0.00008 -2.07302 D13 -1.93964 0.00037 0.00028 -0.00009 0.00019 -1.93944 D14 2.14273 0.00001 0.00044 -0.00028 0.00016 2.14288 D15 0.08879 0.00001 0.00045 -0.00017 0.00027 0.08906 D16 0.05113 0.00036 0.00023 -0.00018 0.00005 0.05118 D17 -2.14970 -0.00000 0.00039 -0.00037 0.00002 -2.14968 D18 2.07955 0.00000 0.00040 -0.00027 0.00013 2.07968 D19 -1.11300 -0.00013 -0.00005 -0.00018 -0.00023 -1.11323 D20 0.96691 -0.00013 -0.00005 -0.00021 -0.00026 0.96665 D21 3.08225 -0.00013 -0.00006 -0.00020 -0.00026 3.08198 D22 1.13062 0.00004 -0.00019 -0.00003 -0.00022 1.13039 D23 -3.07266 0.00004 -0.00020 -0.00006 -0.00025 -3.07291 D24 -0.95732 0.00004 -0.00020 -0.00006 -0.00026 -0.95758 D25 3.12415 0.00008 -0.00015 -0.00005 -0.00021 3.12394 D26 -1.07913 0.00008 -0.00016 -0.00008 -0.00024 -1.07936 D27 1.03621 0.00008 -0.00017 -0.00008 -0.00024 1.03597 D28 -1.00821 0.00005 -0.00004 -0.00013 -0.00017 -1.00838 D29 1.09444 0.00005 -0.00004 -0.00005 -0.00009 1.09435 D30 -3.11158 0.00005 -0.00004 -0.00015 -0.00019 -3.11176 D31 3.07053 -0.00009 0.00008 -0.00031 -0.00023 3.07029 D32 -1.11001 -0.00008 0.00008 -0.00023 -0.00015 -1.11016 D33 0.96716 -0.00009 0.00008 -0.00033 -0.00025 0.96691 D34 1.06894 0.00003 -0.00004 -0.00028 -0.00032 1.06863 D35 -3.11159 0.00004 -0.00003 -0.00020 -0.00024 -3.11182 D36 -1.03442 0.00003 -0.00004 -0.00030 -0.00033 -1.03475 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-3.423524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,10) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5636 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5299 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5299 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8725 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0979 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0926 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0967 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3361 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.3934 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1529 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.376 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3755 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.975 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0702 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.8242 -DE/DX = -0.0003 ! ! A9 A(1,2,12) 108.2834 -DE/DX = 0.0003 ! ! A10 A(3,2,11) 108.8412 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.5348 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.7031 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8513 -DE/DX = -0.0001 ! ! A14 A(2,3,13) 114.9189 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.0401 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.4477 -DE/DX = 0.0003 ! ! A17 A(4,3,17) 106.4011 -DE/DX = -0.0002 ! ! A18 A(13,3,17) 105.6715 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0184 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1506 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4142 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1902 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4313 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5443 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.9571 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.8762 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.1894 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3731 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2364 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1044 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.8541 -DE/DX = -0.0002 ! ! D2 D(8,1,2,11) 57.2701 -DE/DX = 0.0001 ! ! D3 D(8,1,2,12) -57.1726 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -59.7176 -DE/DX = -0.0002 ! ! D5 D(9,1,2,11) 176.4065 -DE/DX = 0.0001 ! ! D6 D(9,1,2,12) 61.9638 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 62.1614 -DE/DX = -0.0002 ! ! D8 D(10,1,2,11) -61.7145 -DE/DX = 0.0001 ! ! D9 D(10,1,2,12) -176.1572 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 124.9998 -DE/DX = 0.0008 ! ! D11 D(1,2,3,13) -1.0981 -DE/DX = 0.0004 ! ! D12 D(1,2,3,17) -118.7799 -DE/DX = 0.0004 ! ! D13 D(11,2,3,4) -111.133 -DE/DX = 0.0004 ! ! D14 D(11,2,3,13) 122.7692 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 5.0873 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 2.9293 -DE/DX = 0.0004 ! ! D17 D(12,2,3,13) -123.1686 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 119.1496 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.7701 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) 55.3998 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 176.5997 -DE/DX = -0.0001 ! ! D22 D(13,3,4,5) 64.7796 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -176.0505 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -54.8506 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 179.0006 -DE/DX = 0.0001 ! ! D26 D(17,3,4,6) -61.8295 -DE/DX = 0.0001 ! ! D27 D(17,3,4,7) 59.3704 -DE/DX = 0.0001 ! ! D28 D(2,3,13,14) -57.7661 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 62.707 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) -178.2802 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 175.9282 -DE/DX = -0.0001 ! ! D32 D(4,3,13,15) -63.5987 -DE/DX = -0.0001 ! ! D33 D(4,3,13,16) 55.4141 -DE/DX = -0.0001 ! ! D34 D(17,3,13,14) 61.246 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -178.2808 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -59.2681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01133262 RMS(Int)= 0.00788615 Iteration 2 RMS(Cart)= 0.00009103 RMS(Int)= 0.00788595 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00788595 Iteration 1 RMS(Cart)= 0.00758827 RMS(Int)= 0.00528078 Iteration 2 RMS(Cart)= 0.00508277 RMS(Int)= 0.00583539 Iteration 3 RMS(Cart)= 0.00340480 RMS(Int)= 0.00671408 Iteration 4 RMS(Cart)= 0.00228092 RMS(Int)= 0.00745389 Iteration 5 RMS(Cart)= 0.00152809 RMS(Int)= 0.00799819 Iteration 6 RMS(Cart)= 0.00102377 RMS(Int)= 0.00838027 Iteration 7 RMS(Cart)= 0.00068591 RMS(Int)= 0.00864299 Iteration 8 RMS(Cart)= 0.00045956 RMS(Int)= 0.00882175 Iteration 9 RMS(Cart)= 0.00030791 RMS(Int)= 0.00894267 Iteration 10 RMS(Cart)= 0.00020630 RMS(Int)= 0.00902418 Iteration 11 RMS(Cart)= 0.00013822 RMS(Int)= 0.00907901 Iteration 12 RMS(Cart)= 0.00009261 RMS(Int)= 0.00911585 Iteration 13 RMS(Cart)= 0.00006205 RMS(Int)= 0.00914057 Iteration 14 RMS(Cart)= 0.00004158 RMS(Int)= 0.00915715 Iteration 15 RMS(Cart)= 0.00002786 RMS(Int)= 0.00916827 Iteration 16 RMS(Cart)= 0.00001866 RMS(Int)= 0.00917572 Iteration 17 RMS(Cart)= 0.00001251 RMS(Int)= 0.00918072 Iteration 18 RMS(Cart)= 0.00000838 RMS(Int)= 0.00918406 Iteration 19 RMS(Cart)= 0.00000561 RMS(Int)= 0.00918631 Iteration 20 RMS(Cart)= 0.00000376 RMS(Int)= 0.00918781 Iteration 21 RMS(Cart)= 0.00000252 RMS(Int)= 0.00918882 Iteration 22 RMS(Cart)= 0.00000169 RMS(Int)= 0.00918949 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.00918995 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00919025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557158 -0.752520 0.630164 2 6 0 0.281279 0.416542 1.163120 3 6 0 1.459181 0.064144 2.129059 4 6 0 2.746292 0.747408 1.662778 5 1 0 3.034332 0.338890 0.685194 6 1 0 2.603038 1.826700 1.553203 7 1 0 3.567125 0.575039 2.365053 8 1 0 -1.340591 -0.365295 -0.030760 9 1 0 0.039935 -1.463137 0.048420 10 1 0 -1.052252 -1.306146 1.434875 11 1 0 -0.407302 1.092443 1.676093 12 1 0 0.700308 0.995270 0.330006 13 6 0 1.647685 -1.431044 2.392783 14 1 0 0.745049 -1.890620 2.802495 15 1 0 1.903831 -1.945002 1.458479 16 1 0 2.464583 -1.588916 3.102500 17 17 0 1.089812 0.831900 3.796468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534186 0.000000 3 C 2.641827 1.563545 0.000000 4 C 3.772116 2.536813 1.530007 0.000000 5 H 3.754065 2.795307 2.154375 1.097963 0.000000 6 H 4.182250 2.744317 2.178675 1.094258 1.775678 7 H 4.667114 3.502362 2.181773 1.093923 1.778077 8 H 1.095687 2.160344 3.562016 4.561666 4.488699 9 H 1.095409 2.198635 2.945489 3.849290 3.552351 10 H 1.095071 2.195407 2.943957 4.324114 4.468594 11 H 2.126103 1.092761 2.178608 3.172441 3.659859 12 H 2.173956 1.097539 2.163209 2.454336 2.450441 13 C 2.903197 2.606282 1.529926 2.546664 2.823352 14 H 2.776696 2.868036 2.187374 3.501874 3.833340 15 H 2.857373 2.880416 2.164269 2.828524 2.663112 16 H 3.992859 3.542579 2.165879 2.758726 3.143950 17 Cl 3.904917 2.785815 1.872468 2.702536 3.701924 6 7 8 9 10 6 H 0.000000 7 H 1.776294 0.000000 8 H 4.781840 5.541644 0.000000 9 H 4.433610 4.686365 1.765610 0.000000 10 H 4.815587 5.073729 1.765340 1.771941 0.000000 11 H 3.101029 4.066748 2.430921 3.062732 2.495471 12 H 2.409952 3.540713 2.479226 2.561084 3.096566 13 C 3.497212 2.776578 3.992390 2.842873 2.867551 14 H 4.339507 3.772921 3.834560 2.874866 2.332871 15 H 3.837134 3.152622 3.903790 2.386329 3.024420 16 H 3.753122 2.538135 5.078771 3.901556 3.902443 17 Cl 2.883005 2.872630 4.689116 4.518551 3.838854 11 12 13 14 15 11 H 0.000000 12 H 1.745908 0.000000 13 C 3.332357 3.322585 0.000000 14 H 3.390481 3.800469 1.092623 0.000000 15 H 3.822925 3.371515 1.096671 1.775419 0.000000 16 H 4.179957 4.180599 1.093592 1.771390 1.773146 17 Cl 2.608682 3.492100 2.720748 2.918725 3.720215 16 17 16 H 0.000000 17 Cl 2.869135 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4617841 1.9629653 1.7836075 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.4578577382 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.51D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.003924 -0.007683 -0.013955 Rot= 1.000000 -0.000284 -0.000375 -0.000123 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362683313 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001750130 -0.000118879 -0.002622754 2 6 -0.003098860 -0.000473768 0.003069617 3 6 -0.002447192 0.004071106 0.000623589 4 6 0.001758516 -0.004114059 -0.001033850 5 1 0.000503390 0.000054288 -0.000264341 6 1 -0.000514498 -0.000498582 0.000223614 7 1 0.000118067 0.000004060 -0.000075019 8 1 -0.000023641 -0.000068969 -0.000033479 9 1 -0.000343730 -0.000419409 -0.000141643 10 1 0.000284048 0.000547158 0.000186583 11 1 0.001892350 0.002143145 0.000597777 12 1 -0.001251514 -0.002296660 -0.001483725 13 6 0.003103663 0.001545617 -0.001066581 14 1 0.000096804 0.000581482 -0.000120186 15 1 0.000033074 -0.000079347 -0.000170449 16 1 0.000143441 -0.000088850 -0.000027640 17 17 -0.002004050 -0.000788333 0.002338488 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114059 RMS 0.001509158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004990742 RMS 0.001134318 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 27 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00330 0.00404 0.00496 0.01340 0.03578 Eigenvalues --- 0.04444 0.05194 0.05365 0.05477 0.05613 Eigenvalues --- 0.05700 0.05748 0.07169 0.07878 0.08072 Eigenvalues --- 0.12001 0.12981 0.13484 0.13917 0.14520 Eigenvalues --- 0.15184 0.15779 0.16204 0.16342 0.16763 Eigenvalues --- 0.17765 0.18398 0.19928 0.24797 0.28262 Eigenvalues --- 0.28897 0.31322 0.33123 0.33603 0.33963 Eigenvalues --- 0.34054 0.34144 0.34321 0.34395 0.34467 Eigenvalues --- 0.34678 0.34720 0.35034 0.357161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28302985D-03 EMin= 3.29521098D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03603818 RMS(Int)= 0.00080185 Iteration 2 RMS(Cart)= 0.00084955 RMS(Int)= 0.00017683 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017683 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000487 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000540 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000580 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89919 0.00004 0.00000 -0.00078 -0.00078 2.89842 R2 2.07055 0.00001 0.00000 -0.00017 -0.00017 2.07038 R3 2.07002 0.00016 0.00000 -0.00103 -0.00103 2.06899 R4 2.06938 -0.00027 0.00000 0.00034 0.00034 2.06972 R5 2.95467 0.00071 0.00000 -0.00165 -0.00165 2.95302 R6 2.06502 0.00041 0.00000 0.00005 0.00005 2.06507 R7 2.07405 -0.00056 0.00000 0.00084 0.00084 2.07489 R8 2.89130 -0.00011 0.00000 -0.00042 -0.00042 2.89087 R9 2.89114 -0.00174 0.00000 0.00117 0.00117 2.89231 R10 3.53845 0.00215 0.00000 -0.00280 -0.00280 3.53565 R11 2.07485 0.00035 0.00000 -0.00063 -0.00063 2.07422 R12 2.06785 -0.00045 0.00000 0.00041 0.00041 2.06826 R13 2.06721 0.00004 0.00000 0.00009 0.00009 2.06730 R14 2.06476 -0.00037 0.00000 -0.00063 -0.00063 2.06413 R15 2.07241 0.00019 0.00000 0.00023 0.00023 2.07264 R16 2.06659 0.00010 0.00000 -0.00006 -0.00006 2.06653 A1 1.90816 0.00012 0.00000 -0.00004 -0.00004 1.90812 A2 1.96160 0.00097 0.00000 -0.00123 -0.00123 1.96036 A3 1.95740 -0.00105 0.00000 -0.00053 -0.00053 1.95687 A4 1.87409 -0.00034 0.00000 0.00095 0.00095 1.87503 A5 1.87409 0.00025 0.00000 -0.00004 -0.00004 1.87405 A6 1.88465 0.00004 0.00000 0.00102 0.00102 1.88567 A7 2.04269 0.00057 0.00000 0.00492 0.00452 2.04721 A8 1.86505 0.00220 0.00000 0.03923 0.03920 1.90426 A9 1.92491 -0.00263 0.00000 -0.03883 -0.03872 1.88619 A10 1.90087 -0.00170 0.00000 -0.00183 -0.00237 1.89849 A11 1.87567 0.00142 0.00000 -0.00287 -0.00320 1.87246 A12 1.84498 0.00005 0.00000 -0.00074 -0.00030 1.84468 A13 1.92285 0.00213 0.00000 0.01123 0.01069 1.93355 A14 2.00378 0.00191 0.00000 0.00032 0.00013 2.00391 A15 1.88505 -0.00141 0.00000 0.00258 0.00220 1.88726 A16 1.96635 -0.00499 0.00000 -0.04311 -0.04297 1.92338 A17 1.82784 0.00242 0.00000 0.03460 0.03447 1.86231 A18 1.84577 0.00003 0.00000 -0.00058 -0.00014 1.84563 A19 1.90274 0.00078 0.00000 -0.00052 -0.00051 1.90222 A20 1.93998 -0.00103 0.00000 0.00092 0.00092 1.94090 A21 1.94467 0.00022 0.00000 0.00012 0.00012 1.94479 A22 1.88827 0.00011 0.00000 0.00002 0.00002 1.88829 A23 1.89243 -0.00036 0.00000 0.00047 0.00047 1.89290 A24 1.89434 0.00030 0.00000 -0.00103 -0.00103 1.89332 A25 1.95403 -0.00072 0.00000 0.00083 0.00083 1.95486 A26 1.91764 0.00008 0.00000 -0.00123 -0.00123 1.91642 A27 1.92302 0.00023 0.00000 -0.00080 -0.00081 1.92222 A28 1.89156 0.00027 0.00000 0.00038 0.00038 1.89194 A29 1.88917 0.00023 0.00000 0.00109 0.00109 1.89026 A30 1.88680 -0.00007 0.00000 -0.00025 -0.00025 1.88654 D1 -3.14021 -0.00022 0.00000 0.01677 0.01683 -3.12338 D2 1.00781 -0.00014 0.00000 -0.01540 -0.01569 0.99212 D3 -0.98948 -0.00008 0.00000 -0.01641 -0.01617 -1.00565 D4 -1.06096 0.00004 0.00000 0.01715 0.01720 -1.04375 D5 3.08706 0.00013 0.00000 -0.01502 -0.01531 3.07175 D6 1.08978 0.00019 0.00000 -0.01603 -0.01580 1.07398 D7 1.06636 0.00004 0.00000 0.01719 0.01724 1.08359 D8 -1.06881 0.00013 0.00000 -0.01499 -0.01528 -1.08409 D9 -3.06610 0.00018 0.00000 -0.01600 -0.01576 -3.08186 D10 2.26892 -0.00309 0.00000 0.00000 0.00000 2.26892 D11 0.02679 0.00034 0.00000 0.04945 0.04961 0.07640 D12 -2.02738 0.00011 0.00000 0.04820 0.04817 -1.97920 D13 -1.89773 -0.00112 0.00000 0.05415 0.05406 -1.84368 D14 2.14332 0.00230 0.00000 0.10361 0.10367 2.24699 D15 0.08915 0.00208 0.00000 0.10235 0.10223 0.19138 D16 0.09317 -0.00117 0.00000 0.05089 0.05089 0.14406 D17 -2.14897 0.00225 0.00000 0.10035 0.10051 -2.04846 D18 2.08005 0.00203 0.00000 0.09909 0.09907 2.17912 D19 -1.12713 0.00017 0.00000 0.00684 0.00695 -1.12018 D20 0.95280 0.00017 0.00000 0.00710 0.00721 0.96001 D21 3.06810 -0.00001 0.00000 0.00651 0.00663 3.07473 D22 1.13530 0.00047 0.00000 -0.01869 -0.01849 1.11681 D23 -3.06796 0.00047 0.00000 -0.01842 -0.01822 -3.08618 D24 -0.95265 0.00028 0.00000 -0.01901 -0.01881 -0.97146 D25 3.13294 -0.00048 0.00000 -0.02001 -0.02032 3.11262 D26 -1.07032 -0.00049 0.00000 -0.01974 -0.02005 -1.09038 D27 1.04498 -0.00067 0.00000 -0.02033 -0.02064 1.02434 D28 -1.00293 0.00026 0.00000 -0.00916 -0.00900 -1.01193 D29 1.09981 0.00018 0.00000 -0.00898 -0.00881 1.09100 D30 -3.10632 0.00028 0.00000 -0.01055 -0.01038 -3.11669 D31 3.06009 0.00007 0.00000 0.01344 0.01338 3.07346 D32 -1.12036 -0.00002 0.00000 0.01362 0.01356 -1.10680 D33 0.95670 0.00009 0.00000 0.01206 0.01199 0.96870 D34 1.07335 -0.00037 0.00000 -0.00616 -0.00627 1.06708 D35 -3.10710 -0.00045 0.00000 -0.00598 -0.00608 -3.11318 D36 -1.03003 -0.00035 0.00000 -0.00754 -0.00765 -1.03768 Item Value Threshold Converged? Maximum Force 0.003618 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.112899 0.001800 NO RMS Displacement 0.036068 0.001200 NO Predicted change in Energy=-6.823573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574967 -0.750149 0.646072 2 6 0 0.271634 0.418905 1.164771 3 6 0 1.445415 0.077218 2.138128 4 6 0 2.744342 0.740085 1.675925 5 1 0 3.033807 0.319587 0.704236 6 1 0 2.616680 1.820489 1.556316 7 1 0 3.557747 0.563532 2.385834 8 1 0 -1.342777 -0.367495 -0.035378 9 1 0 0.021529 -1.481269 0.090750 10 1 0 -1.090021 -1.277630 1.456045 11 1 0 -0.383537 1.148927 1.646434 12 1 0 0.705905 0.935526 0.298700 13 6 0 1.669958 -1.418333 2.373646 14 1 0 0.778116 -1.908611 2.770313 15 1 0 1.942492 -1.906294 1.429942 16 1 0 2.488768 -1.568987 3.082678 17 17 0 1.040056 0.800155 3.815517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533775 0.000000 3 C 2.644374 1.562670 0.000000 4 C 3.781429 2.545334 1.529783 0.000000 5 H 3.764434 2.802063 2.153550 1.097628 0.000000 6 H 4.198016 2.759890 2.179303 1.094476 1.775596 7 H 4.672457 3.508626 2.181698 1.093969 1.778143 8 H 1.095596 2.159885 3.563133 4.567257 4.491503 9 H 1.094864 2.196983 2.940764 3.854984 3.562761 10 H 1.095250 2.194806 2.954537 4.338417 4.485786 11 H 2.154962 1.092786 2.176095 3.154623 3.640575 12 H 2.145414 1.097984 2.160339 2.467827 2.441919 13 C 2.910441 2.606172 1.530543 2.509957 2.769004 14 H 2.772232 2.872563 2.188256 3.475532 3.784400 15 H 2.879014 2.875523 2.164009 2.776111 2.583053 16 H 3.999252 3.542000 2.165814 2.715895 3.085573 17 Cl 3.880351 2.786087 1.870985 2.736065 3.726400 6 7 8 9 10 6 H 0.000000 7 H 1.775851 0.000000 8 H 4.795630 5.544746 0.000000 9 H 4.447955 4.685451 1.765710 0.000000 10 H 4.831980 5.084892 1.765382 1.772298 0.000000 11 H 3.075780 4.052545 2.459303 3.082558 2.534472 12 H 2.452717 3.553521 2.450831 2.520420 3.076176 13 C 3.471928 2.737095 3.998028 2.816539 2.911919 14 H 4.331316 3.739741 3.839938 2.816931 2.369678 15 H 3.789382 3.102067 3.912551 2.379953 3.097101 16 H 3.719501 2.485144 5.083954 3.878994 3.941898 17 Cl 2.937825 2.904954 4.676611 4.485107 3.797569 11 12 13 14 15 11 H 0.000000 12 H 1.746084 0.000000 13 C 3.366972 3.282599 0.000000 14 H 3.458480 3.768714 1.092290 0.000000 15 H 3.845992 3.299211 1.096795 1.775492 0.000000 16 H 4.207136 4.147495 1.093560 1.771792 1.773057 17 Cl 2.617857 3.535248 2.719827 2.915215 3.718901 16 17 16 H 0.000000 17 Cl 2.872047 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4134288 1.9880391 1.7771851 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3528095213 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.47D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.009286 0.012002 0.002442 Rot= 0.999981 -0.004645 0.002292 -0.003354 Ang= -0.71 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363359875 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001094797 0.000339896 0.001801486 2 6 0.001662352 0.000283597 -0.001787453 3 6 -0.000197024 -0.002117730 -0.000661921 4 6 -0.000295394 0.001710923 0.001008483 5 1 0.000023830 -0.000011930 -0.000005903 6 1 -0.000004961 -0.000035899 -0.000020195 7 1 -0.000066874 -0.000022103 0.000014159 8 1 -0.000053450 -0.000017779 -0.000029193 9 1 0.000048607 -0.000119527 -0.000017462 10 1 0.000000672 -0.000054335 -0.000003846 11 1 0.000061696 0.000201837 -0.000079068 12 1 -0.000035822 -0.000133396 -0.000041633 13 6 0.000141426 0.000301985 -0.000176921 14 1 -0.000092248 -0.000044289 0.000035621 15 1 -0.000021586 -0.000046378 -0.000044552 16 1 0.000000223 -0.000106618 0.000028996 17 17 -0.000076649 -0.000128254 -0.000020597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117730 RMS 0.000624477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001751785 RMS 0.000348850 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 27 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.77D-04 DEPred=-6.82D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.2810D+00 7.5498D-01 Trust test= 9.92D-01 RLast= 2.52D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00404 0.00496 0.01348 0.03633 Eigenvalues --- 0.04415 0.05197 0.05367 0.05476 0.05614 Eigenvalues --- 0.05706 0.05753 0.07053 0.07886 0.08131 Eigenvalues --- 0.11977 0.12985 0.13534 0.13927 0.14541 Eigenvalues --- 0.15201 0.15793 0.16206 0.16354 0.16756 Eigenvalues --- 0.17767 0.18328 0.19889 0.24827 0.28303 Eigenvalues --- 0.28884 0.31321 0.33156 0.33604 0.33963 Eigenvalues --- 0.34056 0.34146 0.34321 0.34397 0.34464 Eigenvalues --- 0.34677 0.34723 0.35010 0.358311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.64671204D-06 EMin= 3.30169890D-03 Quartic linear search produced a step of 0.05655. Iteration 1 RMS(Cart)= 0.00335109 RMS(Int)= 0.00001280 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00001093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001093 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 -0.00010 -0.00004 -0.00027 -0.00031 2.89810 R2 2.07038 0.00005 -0.00001 0.00017 0.00016 2.07054 R3 2.06899 0.00012 -0.00006 0.00028 0.00022 2.06921 R4 2.06972 0.00002 0.00002 0.00008 0.00010 2.06982 R5 2.95302 -0.00023 -0.00009 -0.00042 -0.00052 2.95250 R6 2.06507 0.00006 0.00000 0.00008 0.00008 2.06515 R7 2.07489 -0.00004 0.00005 0.00002 0.00007 2.07496 R8 2.89087 0.00012 -0.00002 0.00038 0.00035 2.89122 R9 2.89231 -0.00012 0.00007 0.00002 0.00009 2.89239 R10 3.53565 -0.00005 -0.00016 -0.00147 -0.00163 3.53402 R11 2.07422 0.00002 -0.00004 -0.00003 -0.00007 2.07415 R12 2.06826 -0.00003 0.00002 -0.00002 0.00000 2.06826 R13 2.06730 -0.00004 0.00000 -0.00011 -0.00010 2.06720 R14 2.06413 0.00011 -0.00004 0.00036 0.00032 2.06445 R15 2.07264 0.00005 0.00001 0.00006 0.00007 2.07271 R16 2.06653 0.00003 -0.00000 0.00011 0.00011 2.06664 A1 1.90812 0.00005 -0.00000 0.00077 0.00077 1.90889 A2 1.96036 0.00002 -0.00007 -0.00050 -0.00057 1.95979 A3 1.95687 0.00003 -0.00003 0.00069 0.00066 1.95753 A4 1.87503 -0.00002 0.00005 -0.00005 0.00000 1.87504 A5 1.87405 -0.00003 -0.00000 -0.00031 -0.00031 1.87374 A6 1.88567 -0.00006 0.00006 -0.00064 -0.00058 1.88509 A7 2.04721 -0.00050 0.00026 -0.00176 -0.00153 2.04568 A8 1.90426 -0.00049 0.00222 0.00121 0.00342 1.90768 A9 1.88619 0.00080 -0.00219 -0.00042 -0.00260 1.88359 A10 1.89849 0.00019 -0.00013 0.00201 0.00185 1.90034 A11 1.87246 0.00015 -0.00018 -0.00049 -0.00069 1.87177 A12 1.84468 -0.00010 -0.00002 -0.00053 -0.00052 1.84416 A13 1.93355 -0.00013 0.00060 -0.00021 0.00036 1.93391 A14 2.00391 -0.00019 0.00001 -0.00130 -0.00130 2.00261 A15 1.88726 -0.00001 0.00012 0.00045 0.00055 1.88781 A16 1.92338 0.00078 -0.00243 0.00068 -0.00174 1.92164 A17 1.86231 -0.00056 0.00195 0.00041 0.00236 1.86467 A18 1.84563 0.00005 -0.00001 0.00010 0.00012 1.84575 A19 1.90222 0.00003 -0.00003 0.00004 0.00001 1.90223 A20 1.94090 0.00001 0.00005 0.00041 0.00047 1.94137 A21 1.94479 -0.00010 0.00001 -0.00086 -0.00085 1.94393 A22 1.88829 -0.00001 0.00000 0.00015 0.00016 1.88845 A23 1.89290 0.00002 0.00003 0.00009 0.00011 1.89301 A24 1.89332 0.00004 -0.00006 0.00019 0.00013 1.89345 A25 1.95486 -0.00005 0.00005 -0.00035 -0.00030 1.95456 A26 1.91642 0.00001 -0.00007 0.00033 0.00026 1.91667 A27 1.92222 0.00016 -0.00005 0.00113 0.00109 1.92331 A28 1.89194 -0.00001 0.00002 -0.00044 -0.00042 1.89152 A29 1.89026 -0.00006 0.00006 -0.00057 -0.00051 1.88975 A30 1.88654 -0.00005 -0.00001 -0.00013 -0.00015 1.88640 D1 -3.12338 -0.00034 0.00095 0.00221 0.00316 -3.12022 D2 0.99212 0.00019 -0.00089 -0.00022 -0.00112 0.99099 D3 -1.00565 0.00014 -0.00091 0.00000 -0.00090 -1.00655 D4 -1.04375 -0.00032 0.00097 0.00234 0.00332 -1.04043 D5 3.07175 0.00022 -0.00087 -0.00008 -0.00097 3.07078 D6 1.07398 0.00017 -0.00089 0.00014 -0.00074 1.07324 D7 1.08359 -0.00036 0.00097 0.00165 0.00263 1.08622 D8 -1.08409 0.00018 -0.00086 -0.00077 -0.00166 -1.08575 D9 -3.08186 0.00013 -0.00089 -0.00055 -0.00143 -3.08329 D10 2.26892 0.00175 0.00000 0.00000 0.00000 2.26892 D11 0.07640 0.00095 0.00281 0.00029 0.00310 0.07951 D12 -1.97920 0.00100 0.00272 0.00065 0.00337 -1.97583 D13 -1.84368 0.00087 0.00306 0.00202 0.00507 -1.83860 D14 2.24699 0.00007 0.00586 0.00231 0.00818 2.25516 D15 0.19138 0.00013 0.00578 0.00267 0.00844 0.19982 D16 0.14406 0.00093 0.00288 0.00215 0.00502 0.14909 D17 -2.04846 0.00012 0.00568 0.00244 0.00813 -2.04033 D18 2.17912 0.00018 0.00560 0.00279 0.00839 2.18751 D19 -1.12018 -0.00024 0.00039 -0.00211 -0.00171 -1.12189 D20 0.96001 -0.00022 0.00041 -0.00164 -0.00123 0.95878 D21 3.07473 -0.00023 0.00037 -0.00171 -0.00133 3.07340 D22 1.11681 0.00002 -0.00105 -0.00346 -0.00449 1.11232 D23 -3.08618 0.00003 -0.00103 -0.00299 -0.00401 -3.09019 D24 -0.97146 0.00003 -0.00106 -0.00305 -0.00411 -0.97557 D25 3.11262 0.00016 -0.00115 -0.00278 -0.00395 3.10867 D26 -1.09038 0.00018 -0.00113 -0.00231 -0.00346 -1.09384 D27 1.02434 0.00018 -0.00117 -0.00238 -0.00356 1.02078 D28 -1.01193 0.00015 -0.00051 -0.00078 -0.00128 -1.01320 D29 1.09100 0.00010 -0.00050 -0.00134 -0.00182 1.08917 D30 -3.11669 0.00015 -0.00059 -0.00060 -0.00118 -3.11787 D31 3.07346 -0.00018 0.00076 -0.00004 0.00072 3.07418 D32 -1.10680 -0.00023 0.00077 -0.00059 0.00017 -1.10663 D33 0.96870 -0.00018 0.00068 0.00014 0.00082 0.96952 D34 1.06708 0.00007 -0.00035 -0.00090 -0.00126 1.06582 D35 -3.11318 0.00002 -0.00034 -0.00146 -0.00181 -3.11499 D36 -1.03768 0.00007 -0.00043 -0.00072 -0.00116 -1.03885 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.012700 0.001800 NO RMS Displacement 0.003353 0.001200 NO Predicted change in Energy=-4.309893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574566 -0.750309 0.648912 2 6 0 0.271071 0.420109 1.165612 3 6 0 1.444568 0.078611 2.138939 4 6 0 2.744138 0.740606 1.676674 5 1 0 3.034539 0.318227 0.706121 6 1 0 2.617261 1.820890 1.555166 7 1 0 3.556312 0.564587 2.388039 8 1 0 -1.341125 -0.370461 -0.035648 9 1 0 0.023585 -1.483187 0.097471 10 1 0 -1.091425 -1.275838 1.459075 11 1 0 -0.382182 1.154571 1.643213 12 1 0 0.706852 0.931399 0.297093 13 6 0 1.669803 -1.417463 2.370740 14 1 0 0.778075 -1.908813 2.766800 15 1 0 1.941450 -1.903420 1.425701 16 1 0 2.488916 -1.570701 3.078957 17 17 0 1.037875 0.796848 3.817064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533610 0.000000 3 C 2.642762 1.562396 0.000000 4 C 3.780597 2.545577 1.529970 0.000000 5 H 3.764397 2.803260 2.153693 1.097592 0.000000 6 H 4.197633 2.760172 2.179802 1.094476 1.775667 7 H 4.670938 3.508277 2.181212 1.093915 1.778141 8 H 1.095682 2.160371 3.562384 4.566825 4.491208 9 H 1.094980 2.196522 2.937005 3.852342 3.561094 10 H 1.095303 2.195166 2.954320 4.338771 4.486821 11 H 2.157363 1.092830 2.177258 3.153786 3.640274 12 H 2.143350 1.098019 2.159599 2.467828 2.441600 13 C 2.906369 2.604891 1.530588 2.508622 2.765155 14 H 2.767169 2.871365 2.188213 3.474651 3.781235 15 H 2.874614 2.873430 2.164266 2.774557 2.578441 16 H 3.995383 3.541617 2.166686 2.715451 3.081575 17 Cl 3.876964 2.785700 1.870125 2.737840 3.727427 6 7 8 9 10 6 H 0.000000 7 H 1.775892 0.000000 8 H 4.795991 5.543777 0.000000 9 H 4.446230 4.681905 1.765875 0.000000 10 H 4.832527 5.084447 1.765291 1.772063 0.000000 11 H 3.073824 4.051491 2.462492 3.084110 2.538468 12 H 2.454303 3.553311 2.449442 2.517326 3.075044 13 C 3.471278 2.736373 3.994072 2.807508 2.911284 14 H 4.331437 3.738953 3.835526 2.806373 2.367665 15 H 3.787344 3.102407 3.906509 2.370443 3.097307 16 H 3.720390 2.485187 5.080409 3.869725 3.940788 17 Cl 2.942670 2.904924 4.676071 4.479143 3.793424 11 12 13 14 15 11 H 0.000000 12 H 1.745806 0.000000 13 C 3.369763 3.277871 0.000000 14 H 3.463087 3.764483 1.092460 0.000000 15 H 3.846803 3.291533 1.096833 1.775392 0.000000 16 H 4.210900 4.144275 1.093617 1.771648 1.773041 17 Cl 2.621099 3.538061 2.719258 2.913959 3.718402 16 17 16 H 0.000000 17 Cl 2.873259 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4122198 1.9906323 1.7781370 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.4066910498 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.46D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001197 0.002025 0.001003 Rot= 1.000000 -0.000493 0.000011 -0.000241 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363363999 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001478267 0.000280068 0.001869662 2 6 0.001999146 0.000226046 -0.002279067 3 6 -0.000059589 -0.002398626 -0.000819365 4 6 -0.000431772 0.001877901 0.001239044 5 1 -0.000009382 -0.000000860 0.000000505 6 1 -0.000005632 -0.000013021 -0.000005655 7 1 0.000003504 0.000000489 0.000000470 8 1 -0.000001520 0.000003419 0.000001811 9 1 -0.000019762 -0.000002105 -0.000005098 10 1 0.000000451 -0.000018353 0.000006598 11 1 -0.000011823 0.000005969 0.000016522 12 1 0.000017446 0.000004933 0.000009534 13 6 0.000000511 0.000045018 -0.000026860 14 1 0.000003051 -0.000010323 0.000005266 15 1 0.000006887 -0.000005140 -0.000000020 16 1 -0.000001274 0.000000266 0.000006019 17 17 -0.000011976 0.000004319 -0.000019368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398626 RMS 0.000723326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046056 RMS 0.000393275 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 27 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.12D-06 DEPred=-4.31D-06 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 1.2810D+00 6.9713D-02 Trust test= 9.57D-01 RLast= 2.32D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00327 0.00407 0.00493 0.01361 0.03666 Eigenvalues --- 0.04413 0.05196 0.05373 0.05476 0.05611 Eigenvalues --- 0.05709 0.05748 0.07049 0.07892 0.08123 Eigenvalues --- 0.11979 0.12981 0.13532 0.13940 0.14564 Eigenvalues --- 0.15202 0.15841 0.16210 0.16413 0.16743 Eigenvalues --- 0.17785 0.18212 0.19924 0.25340 0.28322 Eigenvalues --- 0.28844 0.31362 0.33233 0.33604 0.33969 Eigenvalues --- 0.34071 0.34143 0.34319 0.34409 0.34464 Eigenvalues --- 0.34697 0.34739 0.34966 0.358661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.80389746D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00404 -0.00404 Iteration 1 RMS(Cart)= 0.00057857 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89810 -0.00001 -0.00000 -0.00004 -0.00004 2.89806 R2 2.07054 0.00000 0.00000 -0.00000 -0.00000 2.07054 R3 2.06921 -0.00001 0.00000 -0.00001 -0.00001 2.06920 R4 2.06982 0.00001 0.00000 0.00003 0.00003 2.06985 R5 2.95250 -0.00003 -0.00000 -0.00012 -0.00012 2.95238 R6 2.06515 0.00002 0.00000 0.00005 0.00005 2.06520 R7 2.07496 0.00000 0.00000 0.00002 0.00002 2.07497 R8 2.89122 0.00006 0.00000 0.00022 0.00022 2.89144 R9 2.89239 -0.00003 0.00000 -0.00011 -0.00011 2.89228 R10 3.53402 -0.00001 -0.00001 -0.00016 -0.00017 3.53385 R11 2.07415 -0.00000 -0.00000 -0.00001 -0.00001 2.07414 R12 2.06826 -0.00001 0.00000 -0.00004 -0.00004 2.06822 R13 2.06720 0.00000 -0.00000 0.00001 0.00001 2.06721 R14 2.06445 0.00000 0.00000 0.00002 0.00002 2.06447 R15 2.07271 0.00000 0.00000 0.00002 0.00002 2.07273 R16 2.06664 0.00000 0.00000 0.00002 0.00002 2.06666 A1 1.90889 -0.00001 0.00000 -0.00015 -0.00014 1.90875 A2 1.95979 0.00002 -0.00000 0.00015 0.00015 1.95994 A3 1.95753 0.00001 0.00000 0.00005 0.00005 1.95758 A4 1.87504 -0.00001 0.00000 -0.00002 -0.00002 1.87502 A5 1.87374 0.00000 -0.00000 0.00002 0.00002 1.87375 A6 1.88509 -0.00002 -0.00000 -0.00006 -0.00006 1.88503 A7 2.04568 0.00007 -0.00001 0.00035 0.00035 2.04602 A8 1.90768 -0.00083 0.00001 -0.00013 -0.00012 1.90756 A9 1.88359 0.00082 -0.00001 0.00007 0.00006 1.88365 A10 1.90034 0.00000 0.00001 -0.00018 -0.00017 1.90017 A11 1.87177 -0.00005 -0.00000 -0.00015 -0.00016 1.87161 A12 1.84416 0.00001 -0.00000 0.00001 0.00001 1.84418 A13 1.93391 -0.00026 0.00000 -0.00001 -0.00001 1.93389 A14 2.00261 -0.00002 -0.00001 0.00005 0.00005 2.00266 A15 1.88781 -0.00003 0.00000 -0.00013 -0.00013 1.88768 A16 1.92164 0.00088 -0.00001 -0.00019 -0.00019 1.92145 A17 1.86467 -0.00067 0.00001 0.00015 0.00016 1.86483 A18 1.84575 0.00003 0.00000 0.00015 0.00015 1.84590 A19 1.90223 -0.00001 0.00000 -0.00014 -0.00014 1.90209 A20 1.94137 -0.00001 0.00000 -0.00003 -0.00003 1.94134 A21 1.94393 0.00001 -0.00000 0.00009 0.00008 1.94402 A22 1.88845 0.00000 0.00000 -0.00002 -0.00001 1.88843 A23 1.89301 0.00000 0.00000 0.00004 0.00004 1.89305 A24 1.89345 0.00000 0.00000 0.00006 0.00007 1.89351 A25 1.95456 0.00001 -0.00000 0.00012 0.00011 1.95467 A26 1.91667 0.00001 0.00000 0.00003 0.00003 1.91670 A27 1.92331 -0.00001 0.00000 -0.00003 -0.00003 1.92328 A28 1.89152 -0.00001 -0.00000 0.00001 0.00001 1.89153 A29 1.88975 -0.00001 -0.00000 -0.00009 -0.00009 1.88966 A30 1.88640 -0.00000 -0.00000 -0.00003 -0.00003 1.88636 D1 -3.12022 -0.00043 0.00001 -0.00137 -0.00135 -3.12158 D2 0.99099 0.00022 -0.00000 -0.00128 -0.00129 0.98971 D3 -1.00655 0.00020 -0.00000 -0.00127 -0.00127 -1.00782 D4 -1.04043 -0.00043 0.00001 -0.00139 -0.00137 -1.04181 D5 3.07078 0.00022 -0.00000 -0.00131 -0.00131 3.06948 D6 1.07324 0.00020 -0.00000 -0.00129 -0.00129 1.07195 D7 1.08622 -0.00043 0.00001 -0.00132 -0.00131 1.08491 D8 -1.08575 0.00022 -0.00001 -0.00124 -0.00124 -1.08699 D9 -3.08329 0.00020 -0.00001 -0.00122 -0.00123 -3.08452 D10 2.26892 0.00205 0.00000 0.00000 0.00000 2.26893 D11 0.07951 0.00109 0.00001 0.00022 0.00024 0.07974 D12 -1.97583 0.00107 0.00001 0.00009 0.00011 -1.97573 D13 -1.83860 0.00098 0.00002 -0.00006 -0.00004 -1.83864 D14 2.25516 0.00002 0.00003 0.00016 0.00019 2.25536 D15 0.19982 0.00001 0.00003 0.00003 0.00006 0.19989 D16 0.14909 0.00097 0.00002 -0.00021 -0.00019 0.14890 D17 -2.04033 0.00001 0.00003 0.00001 0.00004 -2.04029 D18 2.18751 -0.00001 0.00003 -0.00012 -0.00008 2.18743 D19 -1.12189 -0.00034 -0.00001 -0.00018 -0.00019 -1.12208 D20 0.95878 -0.00035 -0.00000 -0.00031 -0.00032 0.95847 D21 3.07340 -0.00034 -0.00001 -0.00019 -0.00020 3.07321 D22 1.11232 0.00011 -0.00002 -0.00027 -0.00029 1.11204 D23 -3.09019 0.00011 -0.00002 -0.00040 -0.00041 -3.09060 D24 -0.97557 0.00011 -0.00002 -0.00028 -0.00029 -0.97586 D25 3.10867 0.00023 -0.00002 -0.00010 -0.00012 3.10856 D26 -1.09384 0.00022 -0.00001 -0.00023 -0.00024 -1.09408 D27 1.02078 0.00023 -0.00001 -0.00011 -0.00012 1.02065 D28 -1.01320 0.00013 -0.00001 0.00033 0.00032 -1.01288 D29 1.08917 0.00013 -0.00001 0.00043 0.00042 1.08960 D30 -3.11787 0.00013 -0.00000 0.00039 0.00038 -3.11749 D31 3.07418 -0.00024 0.00000 0.00046 0.00046 3.07464 D32 -1.10663 -0.00023 0.00000 0.00056 0.00056 -1.10606 D33 0.96952 -0.00023 0.00000 0.00052 0.00052 0.97004 D34 1.06582 0.00010 -0.00001 0.00029 0.00029 1.06611 D35 -3.11499 0.00011 -0.00001 0.00040 0.00039 -3.11460 D36 -1.03885 0.00011 -0.00000 0.00035 0.00035 -1.03850 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002454 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-9.667074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574763 -0.750223 0.648775 2 6 0 0.271150 0.419915 1.165593 3 6 0 1.444520 0.078581 2.139031 4 6 0 2.744228 0.740520 1.676690 5 1 0 3.034663 0.317729 0.706334 6 1 0 2.617258 1.820718 1.554677 7 1 0 3.556366 0.564836 2.388188 8 1 0 -1.341963 -0.369824 -0.034760 9 1 0 0.022856 -1.482651 0.096173 10 1 0 -1.090852 -1.276479 1.458979 11 1 0 -0.382052 1.154465 1.643188 12 1 0 0.707143 0.931201 0.297167 13 6 0 1.669957 -1.417390 2.370905 14 1 0 0.778210 -1.909043 2.766576 15 1 0 1.942225 -1.903293 1.426007 16 1 0 2.488762 -1.570436 3.079536 17 17 0 1.037440 0.797029 3.816872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533588 0.000000 3 C 2.642968 1.562334 0.000000 4 C 3.780824 2.545609 1.530087 0.000000 5 H 3.764543 2.803278 2.153686 1.097585 0.000000 6 H 4.197546 2.760047 2.179868 1.094457 1.775637 7 H 4.671313 3.508331 2.181380 1.093921 1.778164 8 H 1.095682 2.160247 3.562432 4.567152 4.491859 9 H 1.094974 2.196603 2.938000 3.853101 3.561551 10 H 1.095319 2.195194 2.954111 4.338609 4.486407 11 H 2.157274 1.092855 2.177096 3.153744 3.640297 12 H 2.143385 1.098029 2.159432 2.467622 2.441539 13 C 2.906822 2.604828 1.530529 2.508500 2.764753 14 H 2.767396 2.871289 2.188249 3.474661 3.780831 15 H 2.875568 2.873605 2.164241 2.774131 2.577652 16 H 3.995814 3.541536 2.166621 2.715467 3.081438 17 Cl 3.876857 2.785443 1.870035 2.738010 3.727475 6 7 8 9 10 6 H 0.000000 7 H 1.775923 0.000000 8 H 4.795854 5.544176 0.000000 9 H 4.446392 4.683079 1.765859 0.000000 10 H 4.832377 5.084340 1.765314 1.772031 0.000000 11 H 3.073693 4.051397 2.461787 3.084086 2.538862 12 H 2.453795 3.553120 2.449832 2.517008 3.075133 13 C 3.471160 2.736432 3.994531 2.809201 2.910934 14 H 4.331502 3.739172 3.835598 2.807743 2.367138 15 H 3.786883 3.102081 3.907846 2.372631 3.097345 16 H 3.720434 2.485383 5.080822 3.871544 3.940337 17 Cl 2.943007 2.905174 4.675272 4.479947 3.793247 11 12 13 14 15 11 H 0.000000 12 H 1.745843 0.000000 13 C 3.369681 3.277695 0.000000 14 H 3.463133 3.764308 1.092470 0.000000 15 H 3.846988 3.291514 1.096843 1.775412 0.000000 16 H 4.210670 4.144144 1.093627 1.771605 1.773035 17 Cl 2.620614 3.537714 2.719292 2.914301 3.718415 16 17 16 H 0.000000 17 Cl 2.873132 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4117623 1.9908015 1.7780819 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.4062056258 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.46D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000137 -0.000224 -0.000244 Rot= 1.000000 0.000033 0.000042 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363364085 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001476843 0.000260329 0.001883919 2 6 0.001990436 0.000283302 -0.002289826 3 6 -0.000005806 -0.002395780 -0.000845942 4 6 -0.000485596 0.001861245 0.001252845 5 1 -0.000002512 0.000000849 -0.000000941 6 1 -0.000002273 0.000001094 -0.000000531 7 1 -0.000006072 -0.000001426 0.000000328 8 1 -0.000002165 -0.000004468 -0.000001609 9 1 0.000000650 -0.000005815 -0.000000465 10 1 -0.000001449 -0.000004303 0.000000063 11 1 -0.000003384 -0.000000668 -0.000000993 12 1 -0.000005928 0.000002204 0.000002751 13 6 -0.000000131 0.000004727 -0.000002045 14 1 0.000001953 -0.000002824 0.000001731 15 1 -0.000004297 -0.000000104 -0.000001460 16 1 -0.000000877 -0.000001590 -0.000000906 17 17 0.000004292 0.000003226 0.000003082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395780 RMS 0.000725025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050658 RMS 0.000393851 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 27 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.63D-08 DEPred=-9.67D-08 R= 8.93D-01 Trust test= 8.93D-01 RLast= 4.25D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00333 0.00414 0.00525 0.01372 0.03608 Eigenvalues --- 0.04412 0.05190 0.05379 0.05474 0.05610 Eigenvalues --- 0.05714 0.05747 0.07048 0.07962 0.08147 Eigenvalues --- 0.11966 0.12987 0.13500 0.13942 0.14506 Eigenvalues --- 0.15194 0.15604 0.16201 0.16485 0.16733 Eigenvalues --- 0.17811 0.18578 0.19781 0.25504 0.28368 Eigenvalues --- 0.28828 0.31032 0.33388 0.33624 0.33936 Eigenvalues --- 0.34079 0.34138 0.34326 0.34400 0.34467 Eigenvalues --- 0.34652 0.34775 0.34967 0.364001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.69500544D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86970 0.12217 0.00813 Iteration 1 RMS(Cart)= 0.00011017 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89806 -0.00001 0.00001 -0.00003 -0.00002 2.89804 R2 2.07054 0.00000 -0.00000 0.00001 0.00000 2.07054 R3 2.06920 0.00000 -0.00000 0.00001 0.00001 2.06921 R4 2.06985 0.00000 -0.00000 0.00001 0.00001 2.06986 R5 2.95238 -0.00001 0.00002 -0.00004 -0.00002 2.95236 R6 2.06520 0.00000 -0.00001 0.00001 0.00001 2.06520 R7 2.07497 -0.00000 -0.00000 -0.00001 -0.00001 2.07496 R8 2.89144 0.00001 -0.00003 0.00005 0.00002 2.89146 R9 2.89228 -0.00000 0.00001 -0.00002 -0.00001 2.89227 R10 3.53385 0.00000 0.00004 -0.00000 0.00003 3.53389 R11 2.07414 -0.00000 0.00000 -0.00000 0.00000 2.07414 R12 2.06822 0.00000 0.00000 -0.00000 0.00000 2.06822 R13 2.06721 -0.00000 -0.00000 -0.00001 -0.00001 2.06720 R14 2.06447 0.00000 -0.00001 0.00001 0.00000 2.06447 R15 2.07273 0.00000 -0.00000 0.00000 -0.00000 2.07273 R16 2.06666 -0.00000 -0.00000 0.00000 -0.00000 2.06665 A1 1.90875 0.00001 0.00001 0.00003 0.00004 1.90879 A2 1.95994 0.00000 -0.00001 0.00004 0.00002 1.95997 A3 1.95758 0.00000 -0.00001 0.00002 0.00001 1.95759 A4 1.87502 -0.00000 0.00000 -0.00002 -0.00002 1.87500 A5 1.87375 -0.00000 0.00000 -0.00002 -0.00002 1.87374 A6 1.88503 -0.00000 0.00001 -0.00005 -0.00004 1.88499 A7 2.04602 -0.00002 -0.00003 -0.00000 -0.00003 2.04599 A8 1.90756 -0.00080 -0.00001 -0.00003 -0.00004 1.90752 A9 1.88365 0.00083 0.00001 0.00002 0.00004 1.88369 A10 1.90017 0.00004 0.00001 0.00000 0.00001 1.90018 A11 1.87161 -0.00001 0.00003 0.00002 0.00005 1.87166 A12 1.84418 -0.00001 0.00000 -0.00002 -0.00002 1.84416 A13 1.93389 -0.00027 -0.00000 0.00001 0.00001 1.93390 A14 2.00266 -0.00005 0.00000 -0.00003 -0.00003 2.00263 A15 1.88768 -0.00000 0.00001 0.00002 0.00003 1.88771 A16 1.92145 0.00091 0.00004 -0.00000 0.00004 1.92148 A17 1.86483 -0.00069 -0.00004 -0.00002 -0.00006 1.86477 A18 1.84590 0.00002 -0.00002 0.00003 0.00001 1.84591 A19 1.90209 -0.00000 0.00002 -0.00002 -0.00000 1.90209 A20 1.94134 -0.00000 0.00000 -0.00002 -0.00002 1.94132 A21 1.94402 -0.00001 -0.00000 -0.00003 -0.00004 1.94398 A22 1.88843 0.00000 0.00000 0.00000 0.00000 1.88844 A23 1.89305 0.00000 -0.00001 0.00003 0.00002 1.89307 A24 1.89351 0.00000 -0.00001 0.00004 0.00003 1.89354 A25 1.95467 0.00000 -0.00001 0.00002 0.00001 1.95468 A26 1.91670 -0.00000 -0.00001 0.00000 -0.00001 1.91670 A27 1.92328 0.00000 -0.00001 0.00003 0.00002 1.92330 A28 1.89153 -0.00000 0.00000 -0.00002 -0.00002 1.89151 A29 1.88966 -0.00000 0.00002 -0.00004 -0.00002 1.88964 A30 1.88636 0.00000 0.00001 0.00001 0.00001 1.88638 D1 -3.12158 -0.00042 0.00015 -0.00007 0.00008 -3.12150 D2 0.98971 0.00022 0.00018 -0.00005 0.00013 0.98984 D3 -1.00782 0.00020 0.00017 -0.00002 0.00015 -1.00767 D4 -1.04181 -0.00042 0.00015 -0.00006 0.00009 -1.04171 D5 3.06948 0.00022 0.00018 -0.00003 0.00014 3.06962 D6 1.07195 0.00021 0.00017 -0.00001 0.00017 1.07211 D7 1.08491 -0.00043 0.00015 -0.00008 0.00006 1.08498 D8 -1.08699 0.00022 0.00018 -0.00006 0.00012 -1.08688 D9 -3.08452 0.00020 0.00017 -0.00003 0.00014 -3.08438 D10 2.26893 0.00205 -0.00000 0.00000 0.00000 2.26893 D11 0.07974 0.00107 -0.00006 0.00002 -0.00003 0.07971 D12 -1.97573 0.00107 -0.00004 -0.00001 -0.00005 -1.97577 D13 -1.83864 0.00098 -0.00004 -0.00004 -0.00007 -1.83872 D14 2.25536 0.00001 -0.00009 -0.00002 -0.00011 2.25525 D15 0.19989 0.00000 -0.00008 -0.00005 -0.00012 0.19977 D16 0.14890 0.00099 -0.00002 -0.00005 -0.00006 0.14883 D17 -2.04029 0.00001 -0.00007 -0.00003 -0.00010 -2.04039 D18 2.18743 0.00001 -0.00006 -0.00006 -0.00011 2.18732 D19 -1.12208 -0.00033 0.00004 -0.00001 0.00003 -1.12205 D20 0.95847 -0.00033 0.00005 -0.00003 0.00003 0.95849 D21 3.07321 -0.00033 0.00004 -0.00001 0.00002 3.07323 D22 1.11204 0.00011 0.00007 -0.00004 0.00003 1.11207 D23 -3.09060 0.00011 0.00009 -0.00006 0.00003 -3.09058 D24 -0.97586 0.00011 0.00007 -0.00005 0.00002 -0.97584 D25 3.10856 0.00022 0.00005 -0.00002 0.00002 3.10858 D26 -1.09408 0.00022 0.00006 -0.00004 0.00002 -1.09406 D27 1.02065 0.00022 0.00005 -0.00003 0.00002 1.02067 D28 -1.01288 0.00012 -0.00003 -0.00020 -0.00023 -1.01311 D29 1.08960 0.00012 -0.00004 -0.00021 -0.00025 1.08935 D30 -3.11749 0.00012 -0.00004 -0.00018 -0.00022 -3.11771 D31 3.07464 -0.00024 -0.00007 -0.00018 -0.00025 3.07440 D32 -1.10606 -0.00024 -0.00007 -0.00019 -0.00027 -1.10633 D33 0.97004 -0.00024 -0.00007 -0.00017 -0.00024 0.96980 D34 1.06611 0.00011 -0.00003 -0.00017 -0.00020 1.06591 D35 -3.11460 0.00011 -0.00004 -0.00018 -0.00022 -3.11482 D36 -1.03850 0.00011 -0.00004 -0.00016 -0.00020 -1.03869 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.174685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.095 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5623 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,12) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5305 -DE/DX = 0.0 ! ! R10 R(3,17) 1.87 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0976 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0925 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0968 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3635 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.2965 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1612 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4307 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.358 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0041 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2284 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.2951 -DE/DX = -0.0008 ! ! A9 A(1,2,12) 107.9252 -DE/DX = 0.0008 ! ! A10 A(3,2,11) 108.8719 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.2354 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.6636 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8039 -DE/DX = -0.0003 ! ! A14 A(2,3,13) 114.7438 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.1559 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.0908 -DE/DX = 0.0009 ! ! A17 A(4,3,17) 106.8469 -DE/DX = -0.0007 ! ! A18 A(13,3,17) 105.7624 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.9817 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2305 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3841 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1992 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4637 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4904 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.9944 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.8189 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.1958 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3766 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2694 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0807 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.8531 -DE/DX = -0.0004 ! ! D2 D(8,1,2,11) 56.706 -DE/DX = 0.0002 ! ! D3 D(8,1,2,12) -57.744 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -59.6911 -DE/DX = -0.0004 ! ! D5 D(9,1,2,11) 175.868 -DE/DX = 0.0002 ! ! D6 D(9,1,2,12) 61.418 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 62.1609 -DE/DX = -0.0004 ! ! D8 D(10,1,2,11) -62.28 -DE/DX = 0.0002 ! ! D9 D(10,1,2,12) -176.73 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 129.9999 -DE/DX = 0.0021 ! ! D11 D(1,2,3,13) 4.5689 -DE/DX = 0.0011 ! ! D12 D(1,2,3,17) -113.2007 -DE/DX = 0.0011 ! ! D13 D(11,2,3,4) -105.3465 -DE/DX = 0.001 ! ! D14 D(11,2,3,13) 129.2225 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 11.4528 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 8.5312 -DE/DX = 0.001 ! ! D17 D(12,2,3,13) -116.8998 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 125.3305 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -64.2903 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) 54.9161 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 176.0817 -DE/DX = -0.0003 ! ! D22 D(13,3,4,5) 63.715 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) -177.0785 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -55.9129 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) 178.1072 -DE/DX = 0.0002 ! ! D26 D(17,3,4,6) -62.6864 -DE/DX = 0.0002 ! ! D27 D(17,3,4,7) 58.4792 -DE/DX = 0.0002 ! ! D28 D(2,3,13,14) -58.0337 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 62.4292 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) -178.6187 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 176.1642 -DE/DX = -0.0002 ! ! D32 D(4,3,13,15) -63.3728 -DE/DX = -0.0002 ! ! D33 D(4,3,13,16) 55.5792 -DE/DX = -0.0002 ! ! D34 D(17,3,13,14) 61.0835 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) -178.4535 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -59.5015 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01129689 RMS(Int)= 0.00788510 Iteration 2 RMS(Cart)= 0.00009247 RMS(Int)= 0.00788490 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00788490 Iteration 1 RMS(Cart)= 0.00756374 RMS(Int)= 0.00527888 Iteration 2 RMS(Cart)= 0.00506559 RMS(Int)= 0.00583340 Iteration 3 RMS(Cart)= 0.00339261 RMS(Int)= 0.00671171 Iteration 4 RMS(Cart)= 0.00227222 RMS(Int)= 0.00745096 Iteration 5 RMS(Cart)= 0.00152186 RMS(Int)= 0.00799467 Iteration 6 RMS(Cart)= 0.00101931 RMS(Int)= 0.00837622 Iteration 7 RMS(Cart)= 0.00068272 RMS(Int)= 0.00863849 Iteration 8 RMS(Cart)= 0.00045728 RMS(Int)= 0.00881689 Iteration 9 RMS(Cart)= 0.00030629 RMS(Int)= 0.00893753 Iteration 10 RMS(Cart)= 0.00020515 RMS(Int)= 0.00901882 Iteration 11 RMS(Cart)= 0.00013741 RMS(Int)= 0.00907349 Iteration 12 RMS(Cart)= 0.00009204 RMS(Int)= 0.00911020 Iteration 13 RMS(Cart)= 0.00006165 RMS(Int)= 0.00913483 Iteration 14 RMS(Cart)= 0.00004129 RMS(Int)= 0.00915135 Iteration 15 RMS(Cart)= 0.00002766 RMS(Int)= 0.00916242 Iteration 16 RMS(Cart)= 0.00001853 RMS(Int)= 0.00916984 Iteration 17 RMS(Cart)= 0.00001241 RMS(Int)= 0.00917481 Iteration 18 RMS(Cart)= 0.00000831 RMS(Int)= 0.00917814 Iteration 19 RMS(Cart)= 0.00000557 RMS(Int)= 0.00918037 Iteration 20 RMS(Cart)= 0.00000373 RMS(Int)= 0.00918186 Iteration 21 RMS(Cart)= 0.00000250 RMS(Int)= 0.00918286 Iteration 22 RMS(Cart)= 0.00000167 RMS(Int)= 0.00918353 Iteration 23 RMS(Cart)= 0.00000112 RMS(Int)= 0.00918398 Iteration 24 RMS(Cart)= 0.00000075 RMS(Int)= 0.00918429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590831 -0.750032 0.665908 2 6 0 0.297125 0.407751 1.138431 3 6 0 1.459493 0.060108 2.122771 4 6 0 2.745776 0.766390 1.689068 5 1 0 3.062466 0.366358 0.717222 6 1 0 2.588859 1.844123 1.580449 7 1 0 3.552407 0.604171 2.409977 8 1 0 -1.357087 -0.365223 -0.016220 9 1 0 -0.023675 -1.514430 0.124432 10 1 0 -1.109554 -1.239038 1.497590 11 1 0 -0.355572 1.148337 1.607333 12 1 0 0.745240 0.913319 0.272829 13 6 0 1.669894 -1.437507 2.358155 14 1 0 0.768930 -1.921959 2.741673 15 1 0 1.951258 -1.925910 1.417215 16 1 0 2.477649 -1.596763 3.078026 17 17 0 1.042769 0.785962 3.795070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533690 0.000000 3 C 2.642461 1.562331 0.000000 4 C 3.805173 2.535294 1.530182 0.000000 5 H 3.820411 2.797542 2.153805 1.097635 0.000000 6 H 4.204337 2.740546 2.179975 1.094500 1.775741 7 H 4.694897 3.500324 2.181463 1.093927 1.778206 8 H 1.095685 2.160353 3.562206 4.584980 4.539339 9 H 1.095065 2.196790 2.944879 3.914088 3.662381 10 H 1.095397 2.195371 2.945952 4.349940 4.537843 11 H 2.132002 1.092863 2.178159 3.125848 3.617564 12 H 2.169408 1.098032 2.158799 2.455498 2.422022 13 C 2.906407 2.603306 1.530531 2.542117 2.808174 14 H 2.744297 2.867148 2.188266 3.499017 3.820354 15 H 2.899891 2.873996 2.164235 2.820220 2.641830 16 H 3.993850 3.540451 2.166651 2.754194 3.125580 17 Cl 3.849621 2.785096 1.870056 2.708479 3.705184 6 7 8 9 10 6 H 0.000000 7 H 1.775957 0.000000 8 H 4.795941 5.561411 0.000000 9 H 4.497244 4.743474 1.765913 0.000000 10 H 4.815704 5.095463 1.765346 1.772156 0.000000 11 H 3.025642 4.026493 2.435122 3.065857 2.506011 12 H 2.444422 3.541633 2.477498 2.550925 3.094017 13 C 3.495486 2.777587 3.993753 2.804213 2.916384 14 H 4.340963 3.773473 3.814362 2.764825 2.354321 15 H 3.827053 3.154452 3.928821 2.396031 3.137965 16 H 3.754305 2.538800 5.079001 3.871320 3.936213 17 Cl 2.900801 2.872248 4.648706 4.461243 3.743198 11 12 13 14 15 11 H 0.000000 12 H 1.745830 0.000000 13 C 3.369397 3.275661 0.000000 14 H 3.460917 3.759596 1.092482 0.000000 15 H 3.848195 3.290186 1.096846 1.775417 0.000000 16 H 4.210184 4.143777 1.093638 1.771611 1.773054 17 Cl 2.621615 3.537079 2.720630 2.918470 3.719382 16 17 16 H 0.000000 17 Cl 2.872353 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4035879 1.9951940 1.7920909 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6453928266 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004233 -0.007817 -0.014371 Rot= 1.000000 -0.000299 -0.000344 -0.000128 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363395342 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932906 -0.000108377 -0.001380361 2 6 -0.001845121 -0.000074080 0.001667270 3 6 -0.002508759 0.002601422 0.000114748 4 6 0.001405221 -0.002969614 -0.000272156 5 1 0.000517583 0.000059866 -0.000264090 6 1 -0.000531657 -0.000504103 0.000211611 7 1 0.000105480 -0.000006561 -0.000078760 8 1 -0.000022916 -0.000072514 -0.000033673 9 1 -0.000331601 -0.000418190 -0.000129998 10 1 0.000333810 0.000534299 0.000203642 11 1 0.001989171 0.002044035 0.000526557 12 1 -0.001300885 -0.002337071 -0.001356034 13 6 0.003060846 0.001653096 -0.001051807 14 1 0.000057058 0.000587034 -0.000113298 15 1 0.000028764 -0.000075969 -0.000201115 16 1 0.000145223 -0.000087238 -0.000027356 17 17 -0.002035121 -0.000826036 0.002184820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003060846 RMS 0.001214728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327526 RMS 0.001012341 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 28 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00333 0.00414 0.00525 0.01372 0.03559 Eigenvalues --- 0.04437 0.05188 0.05379 0.05472 0.05610 Eigenvalues --- 0.05714 0.05747 0.07138 0.07963 0.08092 Eigenvalues --- 0.11978 0.12984 0.13466 0.13936 0.14516 Eigenvalues --- 0.15183 0.15592 0.16201 0.16480 0.16732 Eigenvalues --- 0.17807 0.18553 0.19828 0.25492 0.28365 Eigenvalues --- 0.28820 0.31032 0.33408 0.33620 0.33938 Eigenvalues --- 0.34080 0.34138 0.34325 0.34400 0.34470 Eigenvalues --- 0.34652 0.34775 0.34967 0.364421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24268022D-03 EMin= 3.32988572D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03519147 RMS(Int)= 0.00076281 Iteration 2 RMS(Cart)= 0.00080646 RMS(Int)= 0.00016723 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016723 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000432 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000479 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89825 -0.00007 0.00000 -0.00169 -0.00169 2.89656 R2 2.07054 0.00001 0.00000 0.00006 0.00006 2.07060 R3 2.06937 0.00018 0.00000 -0.00049 -0.00049 2.06888 R4 2.07000 -0.00024 0.00000 0.00062 0.00062 2.07062 R5 2.95238 0.00040 0.00000 -0.00347 -0.00347 2.94891 R6 2.06521 0.00042 0.00000 0.00044 0.00044 2.06565 R7 2.07498 -0.00054 0.00000 0.00060 0.00060 2.07558 R8 2.89162 -0.00021 0.00000 0.00053 0.00053 2.89216 R9 2.89228 -0.00179 0.00000 -0.00001 -0.00001 2.89228 R10 3.53389 0.00209 0.00000 -0.00298 -0.00298 3.53091 R11 2.07423 0.00036 0.00000 -0.00058 -0.00058 2.07365 R12 2.06831 -0.00044 0.00000 0.00019 0.00019 2.06849 R13 2.06722 0.00003 0.00000 -0.00020 -0.00020 2.06703 R14 2.06449 -0.00035 0.00000 -0.00019 -0.00019 2.06430 R15 2.07274 0.00021 0.00000 0.00038 0.00038 2.07311 R16 2.06668 0.00010 0.00000 0.00006 0.00006 2.06674 A1 1.90877 0.00013 0.00000 0.00141 0.00141 1.91018 A2 1.95998 0.00094 0.00000 -0.00060 -0.00060 1.95939 A3 1.95762 -0.00109 0.00000 -0.00035 -0.00035 1.95727 A4 1.87499 -0.00033 0.00000 0.00042 0.00042 1.87540 A5 1.87370 0.00028 0.00000 -0.00042 -0.00042 1.87328 A6 1.88501 0.00007 0.00000 -0.00044 -0.00044 1.88457 A7 2.04529 0.00025 0.00000 0.00207 0.00169 2.04698 A8 1.87337 0.00181 0.00000 0.03882 0.03883 1.91220 A9 1.91876 -0.00202 0.00000 -0.03720 -0.03713 1.88163 A10 1.90160 -0.00163 0.00000 -0.00209 -0.00254 1.89906 A11 1.87078 0.00148 0.00000 -0.00172 -0.00209 1.86869 A12 1.84415 0.00005 0.00000 -0.00019 0.00023 1.84438 A13 1.92211 0.00195 0.00000 0.01128 0.01074 1.93284 A14 2.00083 0.00175 0.00000 -0.00084 -0.00102 1.99982 A15 1.88731 -0.00143 0.00000 0.00206 0.00170 1.88901 A16 1.96024 -0.00433 0.00000 -0.04224 -0.04210 1.91814 A17 1.83550 0.00195 0.00000 0.03369 0.03359 1.86910 A18 1.84721 0.00015 0.00000 0.00070 0.00113 1.84833 A19 1.90209 0.00079 0.00000 -0.00054 -0.00054 1.90155 A20 1.94132 -0.00106 0.00000 0.00038 0.00038 1.94170 A21 1.94401 0.00021 0.00000 -0.00112 -0.00112 1.94289 A22 1.88848 0.00012 0.00000 0.00036 0.00036 1.88884 A23 1.89304 -0.00036 0.00000 0.00095 0.00095 1.89399 A24 1.89350 0.00032 0.00000 0.00003 0.00003 1.89354 A25 1.95468 -0.00074 0.00000 0.00069 0.00069 1.95537 A26 1.91669 0.00006 0.00000 -0.00108 -0.00108 1.91560 A27 1.92331 0.00025 0.00000 0.00076 0.00076 1.92406 A28 1.89152 0.00027 0.00000 -0.00039 -0.00039 1.89112 A29 1.88964 0.00025 0.00000 0.00008 0.00008 1.88972 A30 1.88638 -0.00006 0.00000 -0.00007 -0.00007 1.88630 D1 -3.13958 -0.00048 0.00000 0.01656 0.01658 -3.12300 D2 0.99898 0.00003 0.00000 -0.01369 -0.01395 0.98503 D3 -0.99873 0.00001 0.00000 -0.01555 -0.01532 -1.01404 D4 -1.05982 -0.00021 0.00000 0.01764 0.01766 -1.04215 D5 3.07874 0.00030 0.00000 -0.01261 -0.01287 3.06588 D6 1.08104 0.00029 0.00000 -0.01447 -0.01424 1.06680 D7 1.06693 -0.00024 0.00000 0.01637 0.01640 1.08333 D8 -1.07769 0.00027 0.00000 -0.01388 -0.01414 -1.09183 D9 -3.07539 0.00026 0.00000 -0.01574 -0.01551 -3.09090 D10 2.35619 -0.00181 0.00000 0.00000 -0.00000 2.35619 D11 0.12556 0.00101 0.00000 0.04888 0.04903 0.17460 D12 -1.93018 0.00074 0.00000 0.04709 0.04707 -1.88311 D13 -1.79692 -0.00054 0.00000 0.05174 0.05165 -1.74526 D14 2.25564 0.00228 0.00000 0.10063 0.10069 2.35633 D15 0.19990 0.00201 0.00000 0.09884 0.09872 0.29862 D16 0.19086 -0.00053 0.00000 0.04962 0.04961 0.24048 D17 -2.03976 0.00229 0.00000 0.09850 0.09865 -1.94112 D18 2.18768 0.00203 0.00000 0.09671 0.09668 2.28436 D19 -1.13596 0.00000 0.00000 0.00734 0.00745 -1.12851 D20 0.94462 0.00000 0.00000 0.00768 0.00779 0.95241 D21 3.05933 -0.00018 0.00000 0.00720 0.00732 3.06665 D22 1.11688 0.00048 0.00000 -0.01849 -0.01831 1.09857 D23 -3.08572 0.00048 0.00000 -0.01815 -0.01797 -3.10369 D24 -0.97101 0.00030 0.00000 -0.01863 -0.01844 -0.98945 D25 3.11769 -0.00033 0.00000 -0.01881 -0.01910 3.09858 D26 -1.08491 -0.00033 0.00000 -0.01847 -0.01877 -1.10368 D27 1.02980 -0.00051 0.00000 -0.01894 -0.01924 1.01056 D28 -1.00774 0.00035 0.00000 -0.01111 -0.01094 -1.01868 D29 1.09471 0.00025 0.00000 -0.01189 -0.01172 1.08299 D30 -3.11235 0.00036 0.00000 -0.01219 -0.01202 -3.12437 D31 3.06429 -0.00006 0.00000 0.01098 0.01091 3.07519 D32 -1.11644 -0.00016 0.00000 0.01019 0.01012 -1.10632 D33 0.95969 -0.00004 0.00000 0.00990 0.00982 0.96951 D34 1.07062 -0.00031 0.00000 -0.00855 -0.00865 1.06198 D35 -3.11011 -0.00041 0.00000 -0.00934 -0.00943 -3.11954 D36 -1.03398 -0.00030 0.00000 -0.00963 -0.00973 -1.04371 Item Value Threshold Converged? Maximum Force 0.003520 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.113476 0.001800 NO RMS Displacement 0.035234 0.001200 NO Predicted change in Energy=-6.588469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605897 -0.747107 0.682903 2 6 0 0.288139 0.410990 1.140033 3 6 0 1.445136 0.073309 2.131230 4 6 0 2.744196 0.759234 1.701967 5 1 0 3.061956 0.347792 0.735594 6 1 0 2.603104 1.838359 1.584800 7 1 0 3.542419 0.590815 2.430613 8 1 0 -1.357915 -0.371847 -0.020119 9 1 0 -0.039322 -1.531099 0.170121 10 1 0 -1.142540 -1.209446 1.518888 11 1 0 -0.329800 1.200531 1.575499 12 1 0 0.748235 0.853270 0.246128 13 6 0 1.689903 -1.423305 2.337994 14 1 0 0.800154 -1.936566 2.709755 15 1 0 1.983678 -1.885786 1.387565 16 1 0 2.500359 -1.578539 3.055752 17 17 0 0.993345 0.755051 3.811206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532793 0.000000 3 C 2.641490 1.560494 0.000000 4 C 3.811912 2.543474 1.530463 0.000000 5 H 3.828149 2.803859 2.153427 1.097330 0.000000 6 H 4.218499 2.755769 2.180568 1.094598 1.775806 7 H 4.696067 3.505463 2.180835 1.093824 1.778481 8 H 1.095715 2.160620 3.561398 4.590450 4.541392 9 H 1.094804 2.195374 2.936611 3.916650 3.669866 10 H 1.095725 2.194581 2.952370 4.360726 4.551519 11 H 2.160150 1.093094 2.174826 3.108084 3.596751 12 H 2.141413 1.098348 2.155834 2.472280 2.418344 13 C 2.909857 2.600902 1.530527 2.505901 2.754451 14 H 2.738598 2.870053 2.188673 3.473078 3.772446 15 H 2.915311 2.865537 2.163589 2.770084 2.564492 16 H 3.996313 3.538661 2.167219 2.712448 3.067454 17 Cl 3.821038 2.784036 1.868477 2.741238 3.728861 6 7 8 9 10 6 H 0.000000 7 H 1.775973 0.000000 8 H 4.811490 5.562920 0.000000 9 H 4.509654 4.737215 1.765996 0.000000 10 H 4.829421 5.101081 1.765361 1.771926 0.000000 11 H 3.001472 4.012114 2.464830 3.085654 2.543962 12 H 2.490579 3.556448 2.451054 2.512218 3.074044 13 C 3.469825 2.738078 3.994428 2.775160 2.956248 14 H 4.331998 3.739732 3.815471 2.705339 2.391846 15 H 3.780455 3.106634 3.929354 2.387572 3.201237 16 H 3.721484 2.486520 5.079701 3.844359 3.971007 17 Cl 2.953263 2.903582 4.634369 4.421581 3.698105 11 12 13 14 15 11 H 0.000000 12 H 1.746418 0.000000 13 C 3.397810 3.231940 0.000000 14 H 3.522032 3.722276 1.092381 0.000000 15 H 3.861716 3.214284 1.097045 1.775245 0.000000 16 H 4.233696 4.108238 1.093670 1.771608 1.773192 17 Cl 2.635822 3.574844 2.720438 2.914673 3.718712 16 17 16 H 0.000000 17 Cl 2.878792 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3575254 2.0236863 1.7875095 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6371781396 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.45D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.008695 0.012342 0.000920 Rot= 0.999982 -0.004477 0.002348 -0.003199 Ang= -0.69 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.364047148 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002220367 0.000280565 0.002576704 2 6 0.002632304 0.000134161 -0.002784455 3 6 0.000182755 -0.002971035 -0.001334840 4 6 -0.000982552 0.002489915 0.001743264 5 1 0.000065756 0.000010303 0.000018656 6 1 0.000053096 0.000012774 -0.000003834 7 1 0.000058235 0.000048303 0.000001955 8 1 0.000022075 0.000033113 0.000022819 9 1 0.000044067 0.000069314 -0.000013220 10 1 0.000069384 0.000070619 0.000006536 11 1 0.000099238 0.000135535 -0.000071187 12 1 0.000085486 -0.000116840 -0.000068353 13 6 0.000009004 -0.000118573 -0.000015591 14 1 -0.000032030 0.000034464 0.000003409 15 1 0.000010341 0.000001892 -0.000019072 16 1 0.000024649 0.000019399 -0.000016010 17 17 -0.000121440 -0.000133909 -0.000046782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971035 RMS 0.000963441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002869102 RMS 0.000553553 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 28 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.52D-04 DEPred=-6.59D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.2810D+00 7.3481D-01 Trust test= 9.89D-01 RLast= 2.45D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00414 0.00525 0.01398 0.03614 Eigenvalues --- 0.04408 0.05190 0.05381 0.05475 0.05607 Eigenvalues --- 0.05715 0.05749 0.07009 0.07973 0.08151 Eigenvalues --- 0.11941 0.12989 0.13519 0.13936 0.14525 Eigenvalues --- 0.15210 0.15595 0.16198 0.16485 0.16743 Eigenvalues --- 0.17817 0.18484 0.19767 0.25514 0.28397 Eigenvalues --- 0.28848 0.31030 0.33401 0.33625 0.33940 Eigenvalues --- 0.34079 0.34138 0.34326 0.34400 0.34466 Eigenvalues --- 0.34652 0.34774 0.34963 0.364211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.22326960D-06 EMin= 3.32628394D-03 Quartic linear search produced a step of 0.04821. Iteration 1 RMS(Cart)= 0.00240369 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000876 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89656 0.00010 -0.00008 0.00044 0.00036 2.89692 R2 2.07060 -0.00002 0.00000 -0.00007 -0.00006 2.07054 R3 2.06888 -0.00002 -0.00002 -0.00011 -0.00013 2.06875 R4 2.07062 -0.00006 0.00003 -0.00019 -0.00016 2.07046 R5 2.94891 -0.00020 -0.00017 -0.00054 -0.00071 2.94820 R6 2.06565 0.00001 0.00002 -0.00004 -0.00002 2.06563 R7 2.07558 0.00004 0.00003 0.00025 0.00028 2.07586 R8 2.89216 -0.00003 0.00003 -0.00016 -0.00014 2.89202 R9 2.89228 0.00006 -0.00000 0.00064 0.00064 2.89292 R10 3.53091 -0.00006 -0.00014 -0.00109 -0.00123 3.52968 R11 2.07365 -0.00000 -0.00003 -0.00006 -0.00008 2.07357 R12 2.06849 0.00001 0.00001 0.00011 0.00012 2.06861 R13 2.06703 0.00004 -0.00001 0.00011 0.00010 2.06713 R14 2.06430 0.00001 -0.00001 0.00003 0.00003 2.06433 R15 2.07311 0.00002 0.00002 0.00002 0.00004 2.07316 R16 2.06674 0.00000 0.00000 0.00001 0.00001 2.06674 A1 1.91018 -0.00003 0.00007 -0.00033 -0.00026 1.90992 A2 1.95939 -0.00007 -0.00003 -0.00109 -0.00112 1.95826 A3 1.95727 -0.00009 -0.00002 0.00007 0.00006 1.95733 A4 1.87540 0.00005 0.00002 0.00039 0.00041 1.87581 A5 1.87328 0.00006 -0.00002 0.00035 0.00033 1.87361 A6 1.88457 0.00009 -0.00002 0.00069 0.00067 1.88523 A7 2.04698 -0.00011 0.00008 -0.00012 -0.00007 2.04692 A8 1.91220 -0.00103 0.00187 0.00094 0.00281 1.91501 A9 1.88163 0.00117 -0.00179 -0.00059 -0.00238 1.87925 A10 1.89906 0.00007 -0.00012 0.00124 0.00110 1.90015 A11 1.86869 -0.00003 -0.00010 -0.00138 -0.00150 1.86719 A12 1.84438 -0.00003 0.00001 -0.00020 -0.00016 1.84421 A13 1.93284 -0.00034 0.00052 -0.00003 0.00046 1.93330 A14 1.99982 -0.00007 -0.00005 -0.00073 -0.00079 1.99903 A15 1.88901 -0.00007 0.00008 -0.00031 -0.00024 1.88877 A16 1.91814 0.00126 -0.00203 0.00083 -0.00120 1.91694 A17 1.86910 -0.00088 0.00162 0.00059 0.00221 1.87130 A18 1.84833 0.00001 0.00005 -0.00030 -0.00022 1.84811 A19 1.90155 0.00006 -0.00003 0.00032 0.00029 1.90184 A20 1.94170 0.00005 0.00002 0.00063 0.00065 1.94235 A21 1.94289 0.00006 -0.00005 0.00017 0.00011 1.94300 A22 1.88884 -0.00004 0.00002 -0.00014 -0.00013 1.88871 A23 1.89399 -0.00007 0.00005 -0.00036 -0.00032 1.89367 A24 1.89354 -0.00007 0.00000 -0.00064 -0.00064 1.89290 A25 1.95537 -0.00006 0.00003 -0.00038 -0.00034 1.95502 A26 1.91560 -0.00000 -0.00005 0.00006 0.00001 1.91561 A27 1.92406 -0.00001 0.00004 -0.00012 -0.00009 1.92398 A28 1.89112 0.00003 -0.00002 0.00024 0.00022 1.89134 A29 1.88972 0.00004 0.00000 0.00029 0.00030 1.89002 A30 1.88630 0.00000 -0.00000 -0.00008 -0.00008 1.88622 D1 -3.12300 -0.00057 0.00080 -0.00266 -0.00186 -3.12486 D2 0.98503 0.00031 -0.00067 -0.00509 -0.00578 0.97925 D3 -1.01404 0.00024 -0.00074 -0.00503 -0.00575 -1.01980 D4 -1.04215 -0.00058 0.00085 -0.00308 -0.00223 -1.04438 D5 3.06588 0.00030 -0.00062 -0.00552 -0.00615 3.05973 D6 1.06680 0.00024 -0.00069 -0.00545 -0.00612 1.06068 D7 1.08333 -0.00058 0.00079 -0.00293 -0.00214 1.08119 D8 -1.09183 0.00030 -0.00068 -0.00537 -0.00606 -1.09789 D9 -3.09090 0.00024 -0.00075 -0.00530 -0.00604 -3.09694 D10 2.35619 0.00287 -0.00000 0.00000 0.00000 2.35619 D11 0.17460 0.00150 0.00236 -0.00052 0.00186 0.17645 D12 -1.88311 0.00158 0.00227 0.00052 0.00279 -1.88032 D13 -1.74526 0.00144 0.00249 0.00227 0.00476 -1.74051 D14 2.35633 0.00007 0.00485 0.00175 0.00661 2.36294 D15 0.29862 0.00015 0.00476 0.00279 0.00754 0.30616 D16 0.24048 0.00143 0.00239 0.00195 0.00434 0.24481 D17 -1.94112 0.00006 0.00476 0.00143 0.00619 -1.93492 D18 2.28436 0.00014 0.00466 0.00246 0.00712 2.29148 D19 -1.12851 -0.00048 0.00036 -0.00294 -0.00257 -1.13108 D20 0.95241 -0.00046 0.00038 -0.00253 -0.00215 0.95027 D21 3.06665 -0.00048 0.00035 -0.00279 -0.00243 3.06422 D22 1.09857 0.00012 -0.00088 -0.00329 -0.00416 1.09441 D23 -3.10369 0.00014 -0.00087 -0.00288 -0.00374 -3.10743 D24 -0.98945 0.00013 -0.00089 -0.00314 -0.00402 -0.99348 D25 3.09858 0.00030 -0.00092 -0.00290 -0.00383 3.09475 D26 -1.10368 0.00032 -0.00090 -0.00249 -0.00341 -1.10709 D27 1.01056 0.00031 -0.00093 -0.00276 -0.00370 1.00686 D28 -1.01868 0.00021 -0.00053 -0.00091 -0.00143 -1.02011 D29 1.08299 0.00021 -0.00057 -0.00081 -0.00137 1.08162 D30 -3.12437 0.00021 -0.00058 -0.00095 -0.00152 -3.12589 D31 3.07519 -0.00031 0.00053 -0.00098 -0.00046 3.07473 D32 -1.10632 -0.00031 0.00049 -0.00088 -0.00040 -1.10672 D33 0.96951 -0.00032 0.00047 -0.00102 -0.00055 0.96896 D34 1.06198 0.00009 -0.00042 -0.00192 -0.00234 1.05963 D35 -3.11954 0.00009 -0.00045 -0.00182 -0.00228 -3.12182 D36 -1.04371 0.00009 -0.00047 -0.00196 -0.00243 -1.04614 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.008584 0.001800 NO RMS Displacement 0.002404 0.001200 NO Predicted change in Energy=-3.059429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606407 -0.747216 0.684214 2 6 0 0.287817 0.411259 1.140661 3 6 0 1.444531 0.074105 2.131779 4 6 0 2.743915 0.759345 1.702659 5 1 0 3.063505 0.345679 0.737890 6 1 0 2.603381 1.838297 1.582658 7 1 0 3.541269 0.593089 2.432834 8 1 0 -1.359500 -0.371748 -0.017493 9 1 0 -0.039238 -1.529809 0.170104 10 1 0 -1.141377 -1.210412 1.520688 11 1 0 -0.327896 1.204471 1.572567 12 1 0 0.749855 0.848727 0.245208 13 6 0 1.689998 -1.422992 2.336706 14 1 0 0.800580 -1.936598 2.708823 15 1 0 1.982996 -1.884358 1.385471 16 1 0 2.501311 -1.578681 3.053404 17 17 0 0.990407 0.752498 3.811756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532985 0.000000 3 C 2.641280 1.560120 0.000000 4 C 3.812035 2.543506 1.530391 0.000000 5 H 3.829563 2.805525 2.153545 1.097286 0.000000 6 H 4.218390 2.755655 2.181018 1.094663 1.775741 7 H 4.696521 3.505385 2.180892 1.093878 1.778287 8 H 1.095681 2.160573 3.561004 4.590895 4.544038 9 H 1.094733 2.194696 2.936372 3.915979 3.669721 10 H 1.095643 2.194728 2.951328 4.359880 4.551398 11 H 2.162364 1.093083 2.175303 3.106620 3.596639 12 H 2.139908 1.098496 2.154475 2.471523 2.418423 13 C 2.908759 2.600213 1.530866 2.505066 2.751532 14 H 2.737387 2.869580 2.188740 3.472323 3.770172 15 H 2.913736 2.864161 2.163909 2.769255 2.561235 16 H 3.995285 3.538078 2.167459 2.711039 3.062813 17 Cl 3.818439 2.782952 1.867824 2.742832 3.729864 6 7 8 9 10 6 H 0.000000 7 H 1.775662 0.000000 8 H 4.811362 5.563502 0.000000 9 H 4.508090 4.737793 1.766179 0.000000 10 H 4.829252 5.100177 1.765484 1.772230 0.000000 11 H 2.999037 4.010522 2.465150 3.086505 2.548745 12 H 2.490698 3.555707 2.451112 2.507138 3.073054 13 C 3.469706 2.738801 3.993345 2.774136 2.954278 14 H 4.332225 3.739902 3.814119 2.704786 2.389604 15 H 3.779143 3.108526 3.927922 2.385844 3.199092 16 H 3.721458 2.486606 5.078676 3.843201 3.969132 17 Cl 2.957959 2.904089 4.631322 4.419358 3.694119 11 12 13 14 15 11 H 0.000000 12 H 1.746420 0.000000 13 C 3.399907 3.227838 0.000000 14 H 3.525741 3.718872 1.092395 0.000000 15 H 3.862136 3.207895 1.097066 1.775415 0.000000 16 H 4.235944 4.104372 1.093674 1.771814 1.773158 17 Cl 2.637455 3.575946 2.719919 2.912685 3.718213 16 17 16 H 0.000000 17 Cl 2.879639 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3551797 2.0259569 1.7880967 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6690439210 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.45D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000637 0.000761 -0.000023 Rot= 1.000000 -0.000321 0.000133 -0.000199 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364050297 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002269639 0.000552326 0.002797425 2 6 0.002963946 0.000084239 -0.003376911 3 6 0.000155587 -0.003415308 -0.001339636 4 6 -0.000907259 0.002758925 0.001919970 5 1 0.000008465 -0.000002352 0.000001838 6 1 0.000006613 -0.000004885 0.000003082 7 1 0.000025101 0.000008661 -0.000003545 8 1 0.000006296 0.000000133 0.000001516 9 1 -0.000001652 0.000015782 -0.000001631 10 1 0.000009328 0.000014701 0.000004580 11 1 0.000003893 -0.000001672 -0.000002916 12 1 0.000019253 0.000010133 -0.000009723 13 6 -0.000019749 -0.000041304 -0.000015095 14 1 0.000011596 0.000008640 0.000002845 15 1 0.000000192 0.000003790 0.000005938 16 1 0.000005173 0.000011393 0.000003745 17 17 -0.000017143 -0.000003203 0.000008518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415308 RMS 0.001076368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003105793 RMS 0.000596509 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 28 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.15D-06 DEPred=-3.06D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.2810D+00 7.5228D-02 Trust test= 1.03D+00 RLast= 2.51D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00329 0.00414 0.00528 0.01419 0.03621 Eigenvalues --- 0.04406 0.05194 0.05386 0.05474 0.05603 Eigenvalues --- 0.05715 0.05748 0.06975 0.07963 0.08132 Eigenvalues --- 0.11960 0.12987 0.13524 0.13834 0.14532 Eigenvalues --- 0.15168 0.15404 0.16199 0.16488 0.16741 Eigenvalues --- 0.17813 0.18482 0.19758 0.25476 0.28306 Eigenvalues --- 0.28834 0.30983 0.33354 0.33616 0.33936 Eigenvalues --- 0.34080 0.34137 0.34321 0.34399 0.34458 Eigenvalues --- 0.34655 0.34777 0.34969 0.365161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.52110483D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04333 -0.04333 Iteration 1 RMS(Cart)= 0.00016566 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89692 0.00004 0.00002 0.00012 0.00014 2.89706 R2 2.07054 -0.00000 -0.00000 -0.00001 -0.00002 2.07052 R3 2.06875 -0.00001 -0.00001 -0.00003 -0.00004 2.06871 R4 2.07046 -0.00001 -0.00001 -0.00002 -0.00003 2.07044 R5 2.94820 -0.00002 -0.00003 -0.00005 -0.00008 2.94812 R6 2.06563 -0.00000 -0.00000 -0.00001 -0.00001 2.06561 R7 2.07586 0.00002 0.00001 0.00005 0.00006 2.07592 R8 2.89202 -0.00004 -0.00001 -0.00014 -0.00015 2.89187 R9 2.89292 0.00002 0.00003 0.00006 0.00009 2.89300 R10 3.52968 0.00001 -0.00005 0.00012 0.00007 3.52974 R11 2.07357 0.00000 -0.00000 0.00001 0.00001 2.07357 R12 2.06861 -0.00001 0.00001 -0.00002 -0.00001 2.06860 R13 2.06713 0.00002 0.00000 0.00004 0.00005 2.06718 R14 2.06433 -0.00001 0.00000 -0.00004 -0.00004 2.06429 R15 2.07316 -0.00001 0.00000 -0.00002 -0.00002 2.07313 R16 2.06674 0.00000 0.00000 0.00001 0.00001 2.06676 A1 1.90992 -0.00000 -0.00001 -0.00003 -0.00004 1.90988 A2 1.95826 -0.00000 -0.00005 0.00001 -0.00004 1.95822 A3 1.95733 -0.00002 0.00000 -0.00014 -0.00013 1.95720 A4 1.87581 0.00000 0.00002 0.00000 0.00002 1.87583 A5 1.87361 0.00001 0.00001 0.00005 0.00007 1.87368 A6 1.88523 0.00002 0.00003 0.00011 0.00014 1.88537 A7 2.04692 0.00000 -0.00000 0.00004 0.00004 2.04695 A8 1.91501 -0.00121 0.00012 -0.00008 0.00004 1.91505 A9 1.87925 0.00126 -0.00010 0.00012 0.00002 1.87927 A10 1.90015 0.00006 0.00005 -0.00003 0.00002 1.90017 A11 1.86719 -0.00004 -0.00006 -0.00004 -0.00011 1.86708 A12 1.84421 -0.00001 -0.00001 -0.00001 -0.00002 1.84419 A13 1.93330 -0.00041 0.00002 -0.00006 -0.00004 1.93326 A14 1.99903 -0.00005 -0.00003 0.00001 -0.00002 1.99901 A15 1.88877 -0.00001 -0.00001 -0.00004 -0.00005 1.88872 A16 1.91694 0.00138 -0.00005 0.00007 0.00001 1.91695 A17 1.87130 -0.00102 0.00010 0.00006 0.00015 1.87146 A18 1.84811 0.00002 -0.00001 -0.00004 -0.00005 1.84806 A19 1.90184 0.00000 0.00001 -0.00002 -0.00001 1.90183 A20 1.94235 0.00000 0.00003 0.00001 0.00004 1.94239 A21 1.94300 0.00003 0.00000 0.00019 0.00019 1.94320 A22 1.88871 -0.00000 -0.00001 -0.00001 -0.00001 1.88870 A23 1.89367 -0.00002 -0.00001 -0.00011 -0.00013 1.89354 A24 1.89290 -0.00002 -0.00003 -0.00006 -0.00009 1.89281 A25 1.95502 0.00000 -0.00001 0.00000 -0.00001 1.95501 A26 1.91561 0.00000 0.00000 0.00003 0.00003 1.91565 A27 1.92398 -0.00002 -0.00000 -0.00013 -0.00014 1.92384 A28 1.89134 0.00000 0.00001 0.00007 0.00008 1.89142 A29 1.89002 0.00001 0.00001 0.00000 0.00002 1.89003 A30 1.88622 0.00001 -0.00000 0.00003 0.00003 1.88624 D1 -3.12486 -0.00064 -0.00008 -0.00014 -0.00022 -3.12508 D2 0.97925 0.00034 -0.00025 -0.00006 -0.00031 0.97894 D3 -1.01980 0.00030 -0.00025 -0.00007 -0.00032 -1.02012 D4 -1.04438 -0.00064 -0.00010 -0.00015 -0.00025 -1.04463 D5 3.05973 0.00034 -0.00027 -0.00007 -0.00034 3.05939 D6 1.06068 0.00030 -0.00027 -0.00008 -0.00035 1.06033 D7 1.08119 -0.00064 -0.00009 -0.00010 -0.00019 1.08100 D8 -1.09789 0.00034 -0.00026 -0.00002 -0.00028 -1.09817 D9 -3.09694 0.00030 -0.00026 -0.00003 -0.00029 -3.09722 D10 2.35619 0.00311 0.00000 0.00000 0.00000 2.35619 D11 0.17645 0.00162 0.00008 -0.00005 0.00003 0.17649 D12 -1.88032 0.00163 0.00012 0.00002 0.00014 -1.88018 D13 -1.74051 0.00150 0.00021 -0.00010 0.00011 -1.74040 D14 2.36294 0.00001 0.00029 -0.00015 0.00013 2.36307 D15 0.30616 0.00002 0.00033 -0.00008 0.00024 0.30640 D16 0.24481 0.00149 0.00019 -0.00015 0.00004 0.24485 D17 -1.93492 0.00001 0.00027 -0.00020 0.00007 -1.93486 D18 2.29148 0.00001 0.00031 -0.00013 0.00017 2.29166 D19 -1.13108 -0.00051 -0.00011 0.00001 -0.00010 -1.13119 D20 0.95027 -0.00051 -0.00009 -0.00001 -0.00010 0.95016 D21 3.06422 -0.00050 -0.00011 0.00005 -0.00006 3.06416 D22 1.09441 0.00016 -0.00018 0.00003 -0.00015 1.09426 D23 -3.10743 0.00016 -0.00016 0.00001 -0.00015 -3.10758 D24 -0.99348 0.00017 -0.00017 0.00007 -0.00010 -0.99358 D25 3.09475 0.00034 -0.00017 0.00005 -0.00012 3.09463 D26 -1.10709 0.00034 -0.00015 0.00003 -0.00012 -1.10721 D27 1.00686 0.00034 -0.00016 0.00009 -0.00007 1.00679 D28 -1.02011 0.00018 -0.00006 -0.00032 -0.00038 -1.02050 D29 1.08162 0.00019 -0.00006 -0.00021 -0.00027 1.08135 D30 -3.12589 0.00019 -0.00007 -0.00024 -0.00030 -3.12619 D31 3.07473 -0.00035 -0.00002 -0.00031 -0.00033 3.07440 D32 -1.10672 -0.00035 -0.00002 -0.00020 -0.00022 -1.10693 D33 0.96896 -0.00035 -0.00002 -0.00022 -0.00025 0.96871 D34 1.05963 0.00016 -0.00010 -0.00039 -0.00049 1.05915 D35 -3.12182 0.00016 -0.00010 -0.00028 -0.00038 -3.12219 D36 -1.04614 0.00016 -0.00011 -0.00030 -0.00041 -1.04655 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-5.392459D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5601 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5309 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8678 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0947 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0924 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0971 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.4303 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.2003 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1468 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4762 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.35 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0159 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2797 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.7221 -DE/DX = -0.0012 ! ! A9 A(1,2,12) 107.6732 -DE/DX = 0.0013 ! ! A10 A(3,2,11) 108.8709 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.982 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.6656 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7698 -DE/DX = -0.0004 ! ! A14 A(2,3,13) 114.536 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.2184 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.8325 -DE/DX = 0.0014 ! ! A17 A(4,3,17) 107.2178 -DE/DX = -0.001 ! ! A18 A(13,3,17) 105.8889 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.9672 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2885 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3259 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2152 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4995 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4551 -DE/DX = 0.0 ! ! A25 A(3,13,14) 112.0146 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.7565 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.2357 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.366 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2901 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0722 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.0414 -DE/DX = -0.0006 ! ! D2 D(8,1,2,11) 56.1068 -DE/DX = 0.0003 ! ! D3 D(8,1,2,12) -58.4302 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -59.8388 -DE/DX = -0.0006 ! ! D5 D(9,1,2,11) 175.3094 -DE/DX = 0.0003 ! ! D6 D(9,1,2,12) 60.7724 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 61.9475 -DE/DX = -0.0006 ! ! D8 D(10,1,2,11) -62.9043 -DE/DX = 0.0003 ! ! D9 D(10,1,2,12) -177.4413 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 134.9998 -DE/DX = 0.0031 ! ! D11 D(1,2,3,13) 10.1101 -DE/DX = 0.0016 ! ! D12 D(1,2,3,17) -107.7346 -DE/DX = 0.0016 ! ! D13 D(11,2,3,4) -99.7238 -DE/DX = 0.0015 ! ! D14 D(11,2,3,13) 135.3865 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 17.5418 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 14.0267 -DE/DX = 0.0015 ! ! D17 D(12,2,3,13) -110.863 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 131.2923 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -64.8063 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) 54.4462 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 175.5667 -DE/DX = -0.0005 ! ! D22 D(13,3,4,5) 62.705 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) -178.0426 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -56.9221 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 177.3159 -DE/DX = 0.0003 ! ! D26 D(17,3,4,6) -63.4316 -DE/DX = 0.0003 ! ! D27 D(17,3,4,7) 57.6889 -DE/DX = 0.0003 ! ! D28 D(2,3,13,14) -58.4483 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 61.9722 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) -179.1004 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 176.1693 -DE/DX = -0.0004 ! ! D32 D(4,3,13,15) -63.4103 -DE/DX = -0.0003 ! ! D33 D(4,3,13,16) 55.5172 -DE/DX = -0.0003 ! ! D34 D(17,3,13,14) 60.7125 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) -178.8671 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -59.9396 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01127427 RMS(Int)= 0.00788493 Iteration 2 RMS(Cart)= 0.00009399 RMS(Int)= 0.00788472 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00788472 Iteration 1 RMS(Cart)= 0.00754864 RMS(Int)= 0.00527794 Iteration 2 RMS(Cart)= 0.00505533 RMS(Int)= 0.00583241 Iteration 3 RMS(Cart)= 0.00338547 RMS(Int)= 0.00671052 Iteration 4 RMS(Cart)= 0.00226716 RMS(Int)= 0.00744947 Iteration 5 RMS(Cart)= 0.00151825 RMS(Int)= 0.00799285 Iteration 6 RMS(Cart)= 0.00101673 RMS(Int)= 0.00837410 Iteration 7 RMS(Cart)= 0.00068087 RMS(Int)= 0.00863611 Iteration 8 RMS(Cart)= 0.00045596 RMS(Int)= 0.00881430 Iteration 9 RMS(Cart)= 0.00030534 RMS(Int)= 0.00893476 Iteration 10 RMS(Cart)= 0.00020448 RMS(Int)= 0.00901593 Iteration 11 RMS(Cart)= 0.00013693 RMS(Int)= 0.00907050 Iteration 12 RMS(Cart)= 0.00009170 RMS(Int)= 0.00910714 Iteration 13 RMS(Cart)= 0.00006141 RMS(Int)= 0.00913171 Iteration 14 RMS(Cart)= 0.00004112 RMS(Int)= 0.00914819 Iteration 15 RMS(Cart)= 0.00002754 RMS(Int)= 0.00915923 Iteration 16 RMS(Cart)= 0.00001844 RMS(Int)= 0.00916663 Iteration 17 RMS(Cart)= 0.00001235 RMS(Int)= 0.00917159 Iteration 18 RMS(Cart)= 0.00000827 RMS(Int)= 0.00917491 Iteration 19 RMS(Cart)= 0.00000554 RMS(Int)= 0.00917713 Iteration 20 RMS(Cart)= 0.00000371 RMS(Int)= 0.00917862 Iteration 21 RMS(Cart)= 0.00000248 RMS(Int)= 0.00917962 Iteration 22 RMS(Cart)= 0.00000166 RMS(Int)= 0.00918029 Iteration 23 RMS(Cart)= 0.00000111 RMS(Int)= 0.00918073 Iteration 24 RMS(Cart)= 0.00000075 RMS(Int)= 0.00918103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622144 -0.744870 0.700898 2 6 0 0.313682 0.397243 1.113718 3 6 0 1.459621 0.054951 2.115477 4 6 0 2.743798 0.784682 1.714844 5 1 0 3.089808 0.393826 0.749620 6 1 0 2.572480 1.860488 1.606855 7 1 0 3.535281 0.632730 2.454518 8 1 0 -1.374511 -0.364616 0.001004 9 1 0 -0.086866 -1.557260 0.198823 10 1 0 -1.157616 -1.169950 1.557136 11 1 0 -0.301042 1.195982 1.536747 12 1 0 0.787191 0.828619 0.221257 13 6 0 1.691337 -1.443817 2.324557 14 1 0 0.793299 -1.950598 2.685116 15 1 0 1.993671 -1.907984 1.377624 16 1 0 2.491855 -1.604820 3.052162 17 17 0 0.995305 0.741050 3.789573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533171 0.000000 3 C 2.640927 1.560084 0.000000 4 C 3.833690 2.533165 1.530400 0.000000 5 H 3.882987 2.799903 2.153581 1.097338 0.000000 6 H 4.220696 2.736135 2.181081 1.094700 1.775831 7 H 4.717748 3.497413 2.181087 1.093916 1.778257 8 H 1.095673 2.160684 3.560806 4.606365 4.589749 9 H 1.094796 2.194892 2.943537 3.974377 3.768471 10 H 1.095704 2.194864 2.943137 4.366519 4.597617 11 H 2.137442 1.093080 2.176423 3.077651 3.572239 12 H 2.166137 1.098537 2.153787 2.461919 2.402136 13 C 2.911528 2.598763 1.530918 2.538825 2.795188 14 H 2.719262 2.865604 2.188767 3.496803 3.810043 15 H 2.941646 2.864626 2.163966 2.815469 2.625688 16 H 3.995616 3.536985 2.167423 2.749839 3.107062 17 Cl 3.789989 2.782627 1.867865 2.713601 3.707941 6 7 8 9 10 6 H 0.000000 7 H 1.775643 0.000000 8 H 4.807138 5.578573 0.000000 9 H 4.553644 4.796265 1.766228 0.000000 10 H 4.806208 5.106684 1.765546 1.772435 0.000000 11 H 2.950189 3.984587 2.438505 3.068591 2.516300 12 H 2.484329 3.546523 2.478966 2.541043 3.092107 13 C 3.494272 2.780119 3.995372 2.773738 2.963186 14 H 4.341948 3.774285 3.797262 2.666657 2.384915 15 H 3.819548 3.160932 3.952432 2.416860 3.241531 16 H 3.755499 2.540186 5.079021 3.846246 3.967726 17 Cl 2.916313 2.871512 4.603453 4.398500 3.642906 11 12 13 14 15 11 H 0.000000 12 H 1.746346 0.000000 13 C 3.399817 3.225727 0.000000 14 H 3.523819 3.714121 1.092385 0.000000 15 H 3.863371 3.206521 1.097060 1.775457 0.000000 16 H 4.235711 4.103843 1.093691 1.771829 1.773182 17 Cl 2.638694 3.575453 2.721098 2.916436 3.719088 16 17 16 H 0.000000 17 Cl 2.878635 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3471485 2.0309104 1.8022997 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9060655287 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004572 -0.008008 -0.014829 Rot= 1.000000 -0.000344 -0.000278 -0.000154 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364358449 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262465 0.000029590 -0.000381665 2 6 -0.000843022 0.000039949 0.000540943 3 6 -0.002464186 0.001513705 -0.000336474 4 6 0.001042213 -0.002050495 0.000365468 5 1 0.000533012 0.000062557 -0.000264525 6 1 -0.000540170 -0.000514027 0.000199772 7 1 0.000105114 -0.000017789 -0.000087318 8 1 -0.000017971 -0.000074931 -0.000034269 9 1 -0.000330305 -0.000412267 -0.000130387 10 1 0.000391929 0.000525692 0.000209908 11 1 0.002070657 0.001934880 0.000460847 12 1 -0.001351634 -0.002349406 -0.001224679 13 6 0.003008029 0.001729944 -0.001018427 14 1 0.000023331 0.000593170 -0.000098503 15 1 0.000026169 -0.000068379 -0.000216155 16 1 0.000146703 -0.000086101 -0.000023225 17 17 -0.002062335 -0.000856093 0.002038690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008029 RMS 0.001053713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003769211 RMS 0.000948559 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 29 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00329 0.00414 0.00528 0.01418 0.03575 Eigenvalues --- 0.04429 0.05193 0.05387 0.05472 0.05603 Eigenvalues --- 0.05715 0.05749 0.07059 0.07965 0.08079 Eigenvalues --- 0.11974 0.12985 0.13486 0.13834 0.14542 Eigenvalues --- 0.15159 0.15388 0.16199 0.16485 0.16739 Eigenvalues --- 0.17809 0.18459 0.19806 0.25466 0.28305 Eigenvalues --- 0.28825 0.30984 0.33376 0.33613 0.33939 Eigenvalues --- 0.34082 0.34137 0.34321 0.34399 0.34461 Eigenvalues --- 0.34655 0.34777 0.34969 0.365651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.18398480D-03 EMin= 3.28750483D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03325695 RMS(Int)= 0.00069650 Iteration 2 RMS(Cart)= 0.00072959 RMS(Int)= 0.00015420 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015420 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89727 -0.00015 0.00000 -0.00012 -0.00012 2.89715 R2 2.07052 0.00001 0.00000 -0.00018 -0.00018 2.07034 R3 2.06886 0.00020 0.00000 -0.00086 -0.00086 2.06800 R4 2.07058 -0.00023 0.00000 0.00018 0.00018 2.07076 R5 2.94813 0.00016 0.00000 -0.00508 -0.00508 2.94305 R6 2.06562 0.00043 0.00000 0.00031 0.00031 2.06593 R7 2.07593 -0.00051 0.00000 0.00123 0.00123 2.07717 R8 2.89204 -0.00030 0.00000 -0.00153 -0.00153 2.89051 R9 2.89302 -0.00182 0.00000 0.00060 0.00060 2.89362 R10 3.52975 0.00203 0.00000 -0.00149 -0.00149 3.52826 R11 2.07367 0.00038 0.00000 -0.00043 -0.00043 2.07323 R12 2.06868 -0.00044 0.00000 0.00000 0.00000 2.06868 R13 2.06720 0.00002 0.00000 0.00033 0.00033 2.06753 R14 2.06431 -0.00033 0.00000 -0.00055 -0.00055 2.06375 R15 2.07314 0.00022 0.00000 0.00022 0.00022 2.07336 R16 2.06678 0.00010 0.00000 0.00016 0.00016 2.06694 A1 1.90986 0.00015 0.00000 0.00105 0.00105 1.91091 A2 1.95824 0.00093 0.00000 -0.00131 -0.00131 1.95693 A3 1.95722 -0.00114 0.00000 -0.00244 -0.00244 1.95478 A4 1.87582 -0.00033 0.00000 0.00071 0.00071 1.87653 A5 1.87364 0.00031 0.00000 0.00070 0.00070 1.87434 A6 1.88540 0.00009 0.00000 0.00151 0.00150 1.88690 A7 2.04632 0.00001 0.00000 0.00102 0.00068 2.04700 A8 1.88103 0.00149 0.00000 0.03806 0.03811 1.91914 A9 1.91439 -0.00152 0.00000 -0.03488 -0.03484 1.87955 A10 1.90171 -0.00158 0.00000 -0.00300 -0.00340 1.89831 A11 1.86629 0.00152 0.00000 -0.00247 -0.00282 1.86346 A12 1.84406 0.00005 0.00000 0.00075 0.00113 1.84519 A13 1.92159 0.00178 0.00000 0.01073 0.01025 1.93184 A14 1.99728 0.00163 0.00000 -0.00084 -0.00099 1.99629 A15 1.88843 -0.00144 0.00000 0.00013 -0.00021 1.88822 A16 1.95579 -0.00377 0.00000 -0.03998 -0.03986 1.91593 A17 1.84218 0.00157 0.00000 0.03379 0.03372 1.87590 A18 1.84920 0.00023 0.00000 0.00035 0.00075 1.84995 A19 1.90182 0.00080 0.00000 -0.00009 -0.00009 1.90173 A20 1.94239 -0.00107 0.00000 0.00060 0.00060 1.94299 A21 1.94323 0.00020 0.00000 0.00103 0.00103 1.94426 A22 1.88874 0.00012 0.00000 0.00027 0.00027 1.88901 A23 1.89351 -0.00037 0.00000 -0.00080 -0.00080 1.89271 A24 1.89277 0.00033 0.00000 -0.00107 -0.00107 1.89171 A25 1.95501 -0.00076 0.00000 -0.00005 -0.00005 1.95496 A26 1.91564 0.00005 0.00000 -0.00083 -0.00083 1.91481 A27 1.92385 0.00026 0.00000 -0.00059 -0.00059 1.92326 A28 1.89143 0.00028 0.00000 0.00059 0.00059 1.89202 A29 1.89003 0.00025 0.00000 0.00060 0.00060 1.89063 A30 1.88624 -0.00006 0.00000 0.00033 0.00033 1.88657 D1 3.14000 -0.00070 0.00000 0.01250 0.01252 -3.13066 D2 0.98821 0.00017 0.00000 -0.01568 -0.01591 0.97230 D3 -1.01129 0.00008 0.00000 -0.01912 -0.01891 -1.03019 D4 -1.06275 -0.00043 0.00000 0.01326 0.01327 -1.04948 D5 3.06864 0.00044 0.00000 -0.01493 -0.01516 3.05348 D6 1.06914 0.00036 0.00000 -0.01837 -0.01815 1.05099 D7 1.06294 -0.00047 0.00000 0.01248 0.01250 1.07543 D8 -1.08885 0.00039 0.00000 -0.01571 -0.01594 -1.10479 D9 -3.08835 0.00031 0.00000 -0.01915 -0.01893 -3.10728 D10 2.44346 -0.00078 0.00000 0.00000 -0.00000 2.44346 D11 0.22224 0.00153 0.00000 0.04602 0.04616 0.26839 D12 -1.83462 0.00124 0.00000 0.04601 0.04597 -1.78865 D13 -1.69852 -0.00007 0.00000 0.04947 0.04939 -1.64914 D14 2.36344 0.00223 0.00000 0.09550 0.09554 2.45899 D15 0.30659 0.00194 0.00000 0.09548 0.09535 0.40195 D16 0.28691 -0.00001 0.00000 0.04764 0.04764 0.33455 D17 -1.93431 0.00230 0.00000 0.09366 0.09379 -1.84052 D18 2.29202 0.00201 0.00000 0.09365 0.09361 2.38563 D19 -1.14512 -0.00014 0.00000 0.00681 0.00693 -1.13819 D20 0.93628 -0.00014 0.00000 0.00746 0.00757 0.94385 D21 3.05025 -0.00032 0.00000 0.00723 0.00734 3.05759 D22 1.09898 0.00050 0.00000 -0.01726 -0.01709 1.08189 D23 -3.10281 0.00050 0.00000 -0.01661 -0.01644 -3.11925 D24 -0.98883 0.00031 0.00000 -0.01684 -0.01667 -1.00551 D25 3.10383 -0.00019 0.00000 -0.01717 -0.01745 3.08638 D26 -1.09796 -0.00019 0.00000 -0.01652 -0.01680 -1.11476 D27 1.01601 -0.00037 0.00000 -0.01675 -0.01704 0.99898 D28 -1.01522 0.00042 0.00000 -0.01265 -0.01250 -1.02772 D29 1.08663 0.00031 0.00000 -0.01250 -0.01235 1.07428 D30 -3.12092 0.00043 0.00000 -0.01297 -0.01282 -3.13374 D31 3.06439 -0.00016 0.00000 0.00765 0.00759 3.07199 D32 -1.11694 -0.00027 0.00000 0.00780 0.00774 -1.10920 D33 0.95870 -0.00015 0.00000 0.00733 0.00727 0.96597 D34 1.06384 -0.00027 0.00000 -0.01274 -0.01283 1.05101 D35 -3.11749 -0.00038 0.00000 -0.01259 -0.01268 -3.13018 D36 -1.04185 -0.00026 0.00000 -0.01306 -0.01315 -1.05501 Item Value Threshold Converged? Maximum Force 0.003421 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.112267 0.001800 NO RMS Displacement 0.033303 0.001200 NO Predicted change in Energy=-6.248869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636066 -0.741743 0.716587 2 6 0 0.305741 0.400431 1.115156 3 6 0 1.445459 0.067268 2.122887 4 6 0 2.741289 0.777039 1.727041 5 1 0 3.088754 0.375483 0.767006 6 1 0 2.585771 1.854459 1.611502 7 1 0 3.526409 0.619673 2.472597 8 1 0 -1.376912 -0.371212 -0.000452 9 1 0 -0.101647 -1.569323 0.240048 10 1 0 -1.184380 -1.140965 1.577255 11 1 0 -0.272735 1.242526 1.504287 12 1 0 0.789642 0.769210 0.199700 13 6 0 1.709825 -1.429852 2.305729 14 1 0 0.823279 -1.962126 2.656989 15 1 0 2.022201 -1.869838 1.350416 16 1 0 2.514072 -1.585506 3.030510 17 17 0 0.944445 0.710133 3.802671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533108 0.000000 3 C 2.639115 1.557395 0.000000 4 C 3.838521 2.539317 1.529590 0.000000 5 H 3.889090 2.804816 2.152632 1.097108 0.000000 6 H 4.233365 2.749381 2.180798 1.094700 1.775820 7 H 4.718392 3.501916 2.181238 1.094089 1.777698 8 H 1.095578 2.161327 3.559019 4.611105 4.592245 9 H 1.094341 2.193561 2.935481 3.974776 3.773408 10 H 1.095799 2.193148 2.945097 4.371734 4.606060 11 H 2.165595 1.093243 2.171656 3.057881 3.548937 12 H 2.140747 1.099190 2.149760 2.478257 2.400577 13 C 2.915831 2.595930 1.531237 2.503831 2.743783 14 H 2.717385 2.868235 2.188793 3.470821 3.764150 15 H 2.956471 2.855820 2.163729 2.768554 2.553305 16 H 3.998693 3.534014 2.167343 2.707818 3.049457 17 Cl 3.758972 2.779676 1.867074 2.746155 3.731664 6 7 8 9 10 6 H 0.000000 7 H 1.775101 0.000000 8 H 4.822330 5.580357 0.000000 9 H 4.563484 4.789443 1.766242 0.000000 10 H 4.815369 5.108133 1.765997 1.773112 0.000000 11 H 2.925238 3.969769 2.467305 3.087728 2.552930 12 H 2.529235 3.560662 2.456538 2.502950 3.072977 13 C 3.469284 2.743788 3.995889 2.750985 2.998425 14 H 4.331945 3.742539 3.799189 2.617515 2.422979 15 H 3.775734 3.117626 3.952808 2.415359 3.296191 16 H 3.721839 2.489760 5.079468 3.824778 3.998514 17 Cl 2.967264 2.905826 4.584948 4.356892 3.593179 11 12 13 14 15 11 H 0.000000 12 H 1.747747 0.000000 13 C 3.422639 3.180875 0.000000 14 H 3.577676 3.674180 1.092091 0.000000 15 H 3.870041 3.131760 1.097174 1.775687 0.000000 16 H 4.253636 4.065936 1.093777 1.772045 1.773555 17 Cl 2.654721 3.606779 2.721429 2.910024 3.719054 16 17 16 H 0.000000 17 Cl 2.886161 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3006350 2.0621972 1.7989767 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9411880614 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.48D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.007758 0.011292 -0.001537 Rot= 0.999983 -0.004314 0.002573 -0.003097 Ang= -0.68 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.364975310 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002380590 0.001384758 0.003451719 2 6 0.003376320 -0.000444905 -0.003992262 3 6 -0.000111508 -0.004133254 -0.001466265 4 6 -0.000606255 0.003380303 0.002291752 5 1 -0.000006648 0.000026259 -0.000023893 6 1 -0.000009176 0.000053682 -0.000046884 7 1 -0.000177644 -0.000030403 0.000024637 8 1 -0.000051382 0.000004192 -0.000004840 9 1 0.000044393 -0.000115688 -0.000019184 10 1 0.000002962 -0.000104750 -0.000017763 11 1 0.000010685 0.000160263 -0.000086876 12 1 -0.000148604 -0.000205835 0.000047501 13 6 0.000173432 0.000323016 0.000028238 14 1 -0.000092389 -0.000076144 0.000031227 15 1 -0.000024751 -0.000028080 -0.000068240 16 1 -0.000018492 -0.000096922 -0.000035875 17 17 0.000019644 -0.000096493 -0.000112992 ------------------------------------------------------------------- Cartesian Forces: Max 0.004133254 RMS 0.001280980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003673476 RMS 0.000711146 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 29 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.17D-04 DEPred=-6.25D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.2810D+00 7.0735D-01 Trust test= 9.87D-01 RLast= 2.36D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00414 0.00528 0.01452 0.03626 Eigenvalues --- 0.04403 0.05200 0.05391 0.05471 0.05607 Eigenvalues --- 0.05716 0.05752 0.06973 0.07958 0.08123 Eigenvalues --- 0.11880 0.12991 0.13552 0.13842 0.14541 Eigenvalues --- 0.15159 0.15468 0.16189 0.16477 0.16734 Eigenvalues --- 0.17812 0.18417 0.19755 0.25473 0.28280 Eigenvalues --- 0.28787 0.31013 0.33354 0.33616 0.33936 Eigenvalues --- 0.34077 0.34138 0.34321 0.34399 0.34459 Eigenvalues --- 0.34653 0.34774 0.34955 0.366281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.76635362D-06 EMin= 3.28331866D-03 Quartic linear search produced a step of 0.04029. Iteration 1 RMS(Cart)= 0.00263343 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89715 -0.00029 -0.00000 -0.00094 -0.00094 2.89621 R2 2.07034 0.00004 -0.00001 0.00013 0.00012 2.07046 R3 2.06800 0.00012 -0.00003 0.00032 0.00029 2.06829 R4 2.07076 0.00002 0.00001 0.00008 0.00009 2.07085 R5 2.94305 -0.00008 -0.00020 -0.00013 -0.00033 2.94272 R6 2.06593 0.00009 0.00001 0.00020 0.00022 2.06615 R7 2.07717 -0.00017 0.00005 -0.00038 -0.00033 2.07683 R8 2.89051 0.00033 -0.00006 0.00124 0.00118 2.89169 R9 2.89362 -0.00012 0.00002 -0.00018 -0.00016 2.89346 R10 3.52826 -0.00014 -0.00006 -0.00166 -0.00172 3.52654 R11 2.07323 0.00001 -0.00002 0.00001 -0.00001 2.07322 R12 2.06868 0.00006 0.00000 0.00020 0.00020 2.06889 R13 2.06753 -0.00011 0.00001 -0.00033 -0.00032 2.06721 R14 2.06375 0.00012 -0.00002 0.00038 0.00036 2.06411 R15 2.07336 0.00006 0.00001 0.00014 0.00015 2.07351 R16 2.06694 -0.00002 0.00001 -0.00003 -0.00003 2.06691 A1 1.91091 0.00001 0.00004 0.00018 0.00022 1.91112 A2 1.95693 0.00000 -0.00005 -0.00051 -0.00056 1.95637 A3 1.95478 0.00010 -0.00010 0.00130 0.00121 1.95599 A4 1.87653 0.00000 0.00003 0.00008 0.00011 1.87664 A5 1.87434 -0.00004 0.00003 -0.00026 -0.00023 1.87411 A6 1.88690 -0.00008 0.00006 -0.00084 -0.00078 1.88612 A7 2.04700 -0.00024 0.00003 -0.00040 -0.00039 2.04661 A8 1.91914 -0.00133 0.00154 0.00068 0.00221 1.92135 A9 1.87955 0.00143 -0.00140 -0.00131 -0.00271 1.87684 A10 1.89831 0.00016 -0.00014 0.00131 0.00115 1.89947 A11 1.86346 0.00012 -0.00011 -0.00010 -0.00023 1.86323 A12 1.84519 -0.00006 0.00005 -0.00025 -0.00018 1.84501 A13 1.93184 -0.00032 0.00041 0.00042 0.00082 1.93266 A14 1.99629 -0.00018 -0.00004 -0.00078 -0.00082 1.99546 A15 1.88822 -0.00001 -0.00001 0.00023 0.00020 1.88842 A16 1.91593 0.00160 -0.00161 0.00024 -0.00136 1.91458 A17 1.87590 -0.00127 0.00136 -0.00036 0.00100 1.87690 A18 1.84995 0.00008 0.00003 0.00024 0.00029 1.85024 A19 1.90173 0.00005 -0.00000 0.00024 0.00023 1.90196 A20 1.94299 0.00004 0.00002 0.00043 0.00045 1.94345 A21 1.94426 -0.00021 0.00004 -0.00157 -0.00152 1.94273 A22 1.88901 -0.00003 0.00001 -0.00011 -0.00010 1.88891 A23 1.89271 0.00009 -0.00003 0.00072 0.00069 1.89340 A24 1.89171 0.00007 -0.00004 0.00034 0.00030 1.89200 A25 1.95496 -0.00000 -0.00000 0.00000 0.00000 1.95496 A26 1.91481 -0.00004 -0.00003 -0.00016 -0.00019 1.91462 A27 1.92326 0.00016 -0.00002 0.00116 0.00114 1.92439 A28 1.89202 -0.00002 0.00002 -0.00045 -0.00043 1.89159 A29 1.89063 -0.00006 0.00002 -0.00037 -0.00034 1.89029 A30 1.88657 -0.00004 0.00001 -0.00022 -0.00021 1.88636 D1 -3.13066 -0.00076 0.00050 -0.00378 -0.00327 -3.13393 D2 0.97230 0.00038 -0.00064 -0.00586 -0.00651 0.96579 D3 -1.03019 0.00036 -0.00076 -0.00520 -0.00595 -1.03615 D4 -1.04948 -0.00075 0.00053 -0.00388 -0.00334 -1.05282 D5 3.05348 0.00039 -0.00061 -0.00596 -0.00658 3.04690 D6 1.05099 0.00037 -0.00073 -0.00530 -0.00603 1.04496 D7 1.07543 -0.00079 0.00050 -0.00439 -0.00389 1.07154 D8 -1.10479 0.00036 -0.00064 -0.00648 -0.00713 -1.11192 D9 -3.10728 0.00033 -0.00076 -0.00582 -0.00657 -3.11386 D10 2.44346 0.00367 -0.00000 0.00000 0.00000 2.44346 D11 0.26839 0.00193 0.00186 -0.00007 0.00179 0.27019 D12 -1.78865 0.00195 0.00185 -0.00005 0.00180 -1.78685 D13 -1.64914 0.00180 0.00199 0.00176 0.00375 -1.64539 D14 2.45899 0.00005 0.00385 0.00169 0.00554 2.46453 D15 0.40195 0.00007 0.00384 0.00171 0.00554 0.40749 D16 0.33455 0.00187 0.00192 0.00205 0.00397 0.33852 D17 -1.84052 0.00012 0.00378 0.00198 0.00577 -1.83475 D18 2.38563 0.00014 0.00377 0.00200 0.00577 2.39140 D19 -1.13819 -0.00057 0.00028 -0.00263 -0.00235 -1.14054 D20 0.94385 -0.00055 0.00031 -0.00236 -0.00205 0.94180 D21 3.05759 -0.00058 0.00030 -0.00271 -0.00241 3.05518 D22 1.08189 0.00015 -0.00069 -0.00315 -0.00383 1.07806 D23 -3.11925 0.00017 -0.00066 -0.00287 -0.00353 -3.12278 D24 -1.00551 0.00015 -0.00067 -0.00323 -0.00389 -1.00940 D25 3.08638 0.00038 -0.00070 -0.00293 -0.00365 3.08273 D26 -1.11476 0.00039 -0.00068 -0.00266 -0.00335 -1.11811 D27 0.99898 0.00037 -0.00069 -0.00301 -0.00371 0.99527 D28 -1.02772 0.00028 -0.00050 -0.00202 -0.00252 -1.03024 D29 1.07428 0.00023 -0.00050 -0.00269 -0.00318 1.07109 D30 -3.13374 0.00025 -0.00052 -0.00236 -0.00287 -3.13661 D31 3.07199 -0.00044 0.00031 -0.00219 -0.00189 3.07010 D32 -1.10920 -0.00050 0.00031 -0.00287 -0.00256 -1.11176 D33 0.96597 -0.00047 0.00029 -0.00253 -0.00224 0.96373 D34 1.05101 0.00022 -0.00052 -0.00203 -0.00255 1.04846 D35 -3.13018 0.00016 -0.00051 -0.00270 -0.00321 -3.13339 D36 -1.05501 0.00019 -0.00053 -0.00236 -0.00290 -1.05791 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.008253 0.001800 NO RMS Displacement 0.002633 0.001200 NO Predicted change in Energy=-3.360861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635969 -0.741581 0.717878 2 6 0 0.305310 0.400755 1.115314 3 6 0 1.444707 0.068187 2.123335 4 6 0 2.741791 0.777312 1.728018 5 1 0 3.091276 0.373557 0.769646 6 1 0 2.586991 1.854642 1.609693 7 1 0 3.524319 0.620967 2.476262 8 1 0 -1.379036 -0.371231 0.002951 9 1 0 -0.101249 -1.567878 0.239107 10 1 0 -1.181998 -1.143590 1.578759 11 1 0 -0.271574 1.245694 1.500948 12 1 0 0.789708 0.764843 0.198456 13 6 0 1.709601 -1.428951 2.304553 14 1 0 0.823656 -1.961691 2.657211 15 1 0 2.019517 -1.868172 1.347995 16 1 0 2.515402 -1.586253 3.027228 17 17 0 0.942697 0.709046 3.802577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532609 0.000000 3 C 2.638228 1.557220 0.000000 4 C 3.838838 2.540402 1.530216 0.000000 5 H 3.890831 2.807460 2.153350 1.097103 0.000000 6 H 4.233578 2.750322 2.181757 1.094808 1.775836 7 H 4.717674 3.501813 2.180575 1.093921 1.777998 8 H 1.095641 2.161096 3.558461 4.612616 4.596327 9 H 1.094493 2.192839 2.935474 3.974877 3.773971 10 H 1.095844 2.193597 2.943560 4.371299 4.606220 11 H 2.166850 1.093358 2.172443 3.057991 3.550237 12 H 2.138145 1.099013 2.149306 2.479989 2.403452 13 C 2.914055 2.595023 1.531154 2.503079 2.741168 14 H 2.716649 2.868323 2.188865 3.470559 3.762763 15 H 2.952602 2.853186 2.163572 2.768516 2.551177 16 H 3.997212 3.533853 2.168082 2.706591 3.044529 17 Cl 3.756577 2.778973 1.866164 2.746852 3.731972 6 7 8 9 10 6 H 0.000000 7 H 1.775241 0.000000 8 H 4.823433 5.580736 0.000000 9 H 4.562761 4.789640 1.766486 0.000000 10 H 4.816184 5.105741 1.765937 1.772768 0.000000 11 H 2.924729 3.968668 2.466761 3.088274 2.558046 12 H 2.531695 3.561910 2.456082 2.497407 3.071641 13 C 3.469096 2.743146 3.994474 2.750372 2.994921 14 H 4.332556 3.741182 3.798225 2.618733 2.419709 15 H 3.774899 3.119812 3.949701 2.411941 3.290588 16 H 3.722135 2.488633 5.078305 3.823718 3.995595 17 Cl 2.970663 2.903729 4.581987 4.355746 3.590537 11 12 13 14 15 11 H 0.000000 12 H 1.747576 0.000000 13 C 3.424115 3.177197 0.000000 14 H 3.581032 3.671595 1.092281 0.000000 15 H 3.868934 3.125162 1.097253 1.775633 0.000000 16 H 4.256370 4.062957 1.093763 1.771968 1.773472 17 Cl 2.657056 3.607798 2.720891 2.908413 3.718409 16 17 16 H 0.000000 17 Cl 2.888419 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2999674 2.0640829 1.7995318 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.9811515281 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.47D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000208 0.000695 -0.000195 Rot= 1.000000 -0.000151 0.000098 -0.000103 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364978822 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002711844 0.001117356 0.003482448 2 6 0.003628111 -0.000397247 -0.004181811 3 6 0.000162238 -0.004149719 -0.001659472 4 6 -0.001002447 0.003438557 0.002375804 5 1 -0.000020738 0.000011292 0.000008448 6 1 -0.000018499 -0.000004672 0.000000599 7 1 -0.000026009 -0.000005225 0.000009684 8 1 -0.000007600 -0.000019168 -0.000005358 9 1 -0.000009577 -0.000023461 -0.000003741 10 1 -0.000009371 -0.000020718 0.000000825 11 1 -0.000004499 0.000006494 -0.000009461 12 1 0.000006903 0.000010651 0.000008951 13 6 0.000017867 0.000046588 -0.000003923 14 1 -0.000001071 -0.000014232 -0.000004747 15 1 -0.000010750 -0.000009074 -0.000013464 16 1 -0.000008192 -0.000003703 -0.000007962 17 17 0.000015476 0.000016283 0.000003180 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181811 RMS 0.001328566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003871870 RMS 0.000743746 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 29 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.51D-06 DEPred=-3.36D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 1.2810D+00 7.6209D-02 Trust test= 1.04D+00 RLast= 2.54D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00332 0.00414 0.00529 0.01447 0.03665 Eigenvalues --- 0.04402 0.05197 0.05376 0.05473 0.05595 Eigenvalues --- 0.05721 0.05738 0.06996 0.07934 0.08144 Eigenvalues --- 0.11990 0.12991 0.13564 0.13672 0.14541 Eigenvalues --- 0.14831 0.15342 0.16185 0.16466 0.16732 Eigenvalues --- 0.17818 0.18453 0.19797 0.25508 0.28452 Eigenvalues --- 0.28681 0.30619 0.33319 0.33571 0.33936 Eigenvalues --- 0.34091 0.34134 0.34318 0.34396 0.34504 Eigenvalues --- 0.34614 0.34775 0.34916 0.359571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.90622960D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02463 -0.02463 Iteration 1 RMS(Cart)= 0.00027485 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89621 -0.00001 -0.00002 -0.00004 -0.00006 2.89615 R2 2.07046 0.00000 0.00000 0.00001 0.00001 2.07048 R3 2.06829 0.00001 0.00001 0.00004 0.00005 2.06834 R4 2.07085 0.00001 0.00000 0.00004 0.00004 2.07089 R5 2.94272 -0.00005 -0.00001 -0.00017 -0.00018 2.94254 R6 2.06615 0.00000 0.00001 0.00002 0.00003 2.06617 R7 2.07683 -0.00000 -0.00001 0.00001 -0.00000 2.07683 R8 2.89169 0.00007 0.00003 0.00031 0.00034 2.89203 R9 2.89346 -0.00002 -0.00000 -0.00007 -0.00008 2.89338 R10 3.52654 0.00000 -0.00004 -0.00010 -0.00014 3.52640 R11 2.07322 -0.00002 -0.00000 -0.00006 -0.00006 2.07317 R12 2.06889 -0.00000 0.00001 -0.00002 -0.00001 2.06888 R13 2.06721 -0.00001 -0.00001 -0.00003 -0.00004 2.06717 R14 2.06411 0.00001 0.00001 0.00002 0.00003 2.06414 R15 2.07351 0.00001 0.00000 0.00002 0.00003 2.07353 R16 2.06691 -0.00001 -0.00000 -0.00003 -0.00003 2.06689 A1 1.91112 0.00002 0.00001 0.00014 0.00015 1.91127 A2 1.95637 0.00002 -0.00001 0.00016 0.00015 1.95652 A3 1.95599 0.00001 0.00003 0.00008 0.00011 1.95610 A4 1.87664 -0.00002 0.00000 -0.00013 -0.00013 1.87651 A5 1.87411 -0.00002 -0.00001 -0.00009 -0.00009 1.87402 A6 1.88612 -0.00002 -0.00002 -0.00019 -0.00021 1.88591 A7 2.04661 -0.00004 -0.00001 -0.00005 -0.00006 2.04654 A8 1.92135 -0.00150 0.00005 -0.00003 0.00003 1.92137 A9 1.87684 0.00158 -0.00007 0.00015 0.00008 1.87692 A10 1.89947 0.00010 0.00003 0.00007 0.00010 1.89957 A11 1.86323 -0.00003 -0.00001 -0.00005 -0.00006 1.86317 A12 1.84501 -0.00003 -0.00000 -0.00009 -0.00010 1.84491 A13 1.93266 -0.00047 0.00002 0.00000 0.00002 1.93268 A14 1.99546 -0.00011 -0.00002 -0.00015 -0.00017 1.99529 A15 1.88842 0.00001 0.00001 0.00019 0.00020 1.88862 A16 1.91458 0.00172 -0.00003 -0.00014 -0.00018 1.91440 A17 1.87690 -0.00131 0.00002 -0.00011 -0.00008 1.87682 A18 1.85024 0.00005 0.00001 0.00022 0.00023 1.85047 A19 1.90196 -0.00000 0.00001 -0.00004 -0.00004 1.90193 A20 1.94345 -0.00002 0.00001 -0.00020 -0.00018 1.94326 A21 1.94273 -0.00003 -0.00004 -0.00015 -0.00019 1.94255 A22 1.88891 0.00001 -0.00000 0.00003 0.00003 1.88894 A23 1.89340 0.00002 0.00002 0.00024 0.00026 1.89365 A24 1.89200 0.00002 0.00001 0.00013 0.00014 1.89214 A25 1.95496 0.00001 0.00000 0.00009 0.00009 1.95506 A26 1.91462 -0.00000 -0.00000 -0.00003 -0.00004 1.91458 A27 1.92439 0.00001 0.00003 0.00010 0.00013 1.92452 A28 1.89159 -0.00001 -0.00001 -0.00015 -0.00016 1.89143 A29 1.89029 -0.00001 -0.00001 -0.00004 -0.00005 1.89024 A30 1.88636 0.00000 -0.00001 0.00003 0.00002 1.88638 D1 -3.13393 -0.00080 -0.00008 0.00012 0.00004 -3.13389 D2 0.96579 0.00043 -0.00016 0.00009 -0.00007 0.96571 D3 -1.03615 0.00037 -0.00015 0.00013 -0.00001 -1.03616 D4 -1.05282 -0.00080 -0.00008 0.00016 0.00007 -1.05275 D5 3.04690 0.00043 -0.00016 0.00012 -0.00004 3.04686 D6 1.04496 0.00037 -0.00015 0.00017 0.00002 1.04498 D7 1.07154 -0.00080 -0.00010 0.00008 -0.00001 1.07153 D8 -1.11192 0.00043 -0.00018 0.00005 -0.00013 -1.11205 D9 -3.11386 0.00037 -0.00016 0.00009 -0.00007 -3.11392 D10 2.44346 0.00387 0.00000 0.00000 0.00000 2.44346 D11 0.27019 0.00203 0.00004 0.00031 0.00035 0.27054 D12 -1.78685 0.00202 0.00004 -0.00001 0.00003 -1.78682 D13 -1.64539 0.00187 0.00009 -0.00001 0.00008 -1.64531 D14 2.46453 0.00002 0.00014 0.00029 0.00043 2.46495 D15 0.40749 0.00001 0.00014 -0.00003 0.00011 0.40760 D16 0.33852 0.00186 0.00010 -0.00011 -0.00002 0.33850 D17 -1.83475 0.00002 0.00014 0.00019 0.00033 -1.83442 D18 2.39140 0.00001 0.00014 -0.00013 0.00001 2.39141 D19 -1.14054 -0.00061 -0.00006 0.00044 0.00038 -1.14016 D20 0.94180 -0.00061 -0.00005 0.00033 0.00028 0.94209 D21 3.05518 -0.00061 -0.00006 0.00027 0.00021 3.05539 D22 1.07806 0.00019 -0.00009 0.00014 0.00005 1.07811 D23 -3.12278 0.00019 -0.00009 0.00003 -0.00005 -3.12283 D24 -1.00940 0.00018 -0.00010 -0.00003 -0.00013 -1.00953 D25 3.08273 0.00043 -0.00009 0.00027 0.00018 3.08291 D26 -1.11811 0.00043 -0.00008 0.00016 0.00008 -1.11803 D27 0.99527 0.00042 -0.00009 0.00010 0.00001 0.99527 D28 -1.03024 0.00023 -0.00006 -0.00038 -0.00044 -1.03068 D29 1.07109 0.00022 -0.00008 -0.00053 -0.00061 1.07048 D30 -3.13661 0.00022 -0.00007 -0.00046 -0.00053 -3.13714 D31 3.07010 -0.00044 -0.00005 -0.00015 -0.00020 3.06990 D32 -1.11176 -0.00045 -0.00006 -0.00031 -0.00037 -1.11213 D33 0.96373 -0.00045 -0.00006 -0.00023 -0.00029 0.96344 D34 1.04846 0.00022 -0.00006 -0.00008 -0.00014 1.04832 D35 -3.13339 0.00021 -0.00008 -0.00023 -0.00031 -3.13370 D36 -1.05791 0.00022 -0.00007 -0.00016 -0.00023 -1.05814 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-1.045400D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5326 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5572 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,12) 1.099 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5302 -DE/DX = 0.0001 ! ! R9 R(3,13) 1.5312 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8662 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0971 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0923 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0973 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.4994 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0918 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0698 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5234 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3786 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0666 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.262 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.0852 -DE/DX = -0.0015 ! ! A9 A(1,2,12) 107.5348 -DE/DX = 0.0016 ! ! A10 A(3,2,11) 108.8314 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.7554 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.711 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.733 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 114.3316 -DE/DX = -0.0001 ! ! A15 A(2,3,17) 108.1988 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.6973 -DE/DX = 0.0017 ! ! A17 A(4,3,17) 107.5385 -DE/DX = -0.0013 ! ! A18 A(13,3,17) 106.0109 -DE/DX = 0.0001 ! ! A19 A(3,4,5) 108.9745 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3513 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3104 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2265 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4838 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4038 -DE/DX = 0.0 ! ! A25 A(3,13,14) 112.0111 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.6994 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.2597 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3802 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.3057 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.0802 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.5611 -DE/DX = -0.0008 ! ! D2 D(8,1,2,11) 55.3355 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -59.3669 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -60.3221 -DE/DX = -0.0008 ! ! D5 D(9,1,2,11) 174.5745 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 59.872 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 61.3949 -DE/DX = -0.0008 ! ! D8 D(10,1,2,11) -63.7085 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) -178.4109 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 139.9998 -DE/DX = 0.0039 ! ! D11 D(1,2,3,13) 15.4806 -DE/DX = 0.002 ! ! D12 D(1,2,3,17) -102.379 -DE/DX = 0.002 ! ! D13 D(11,2,3,4) -94.2738 -DE/DX = 0.0019 ! ! D14 D(11,2,3,13) 141.207 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 23.3474 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 19.3958 -DE/DX = 0.0019 ! ! D17 D(12,2,3,13) -105.1235 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 137.0169 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -65.3481 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) 53.9614 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 175.0491 -DE/DX = -0.0006 ! ! D22 D(13,3,4,5) 61.7684 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) -178.922 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -57.8343 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 176.6274 -DE/DX = 0.0004 ! ! D26 D(17,3,4,6) -64.0631 -DE/DX = 0.0004 ! ! D27 D(17,3,4,7) 57.0246 -DE/DX = 0.0004 ! ! D28 D(2,3,13,14) -59.0282 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 61.369 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) -179.7144 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 175.9036 -DE/DX = -0.0004 ! ! D32 D(4,3,13,15) -63.6991 -DE/DX = -0.0005 ! ! D33 D(4,3,13,16) 55.2175 -DE/DX = -0.0004 ! ! D34 D(17,3,13,14) 60.0725 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) -179.5302 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -60.6136 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01126306 RMS(Int)= 0.00788480 Iteration 2 RMS(Cart)= 0.00009553 RMS(Int)= 0.00788459 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00788459 Iteration 1 RMS(Cart)= 0.00754226 RMS(Int)= 0.00527771 Iteration 2 RMS(Cart)= 0.00505149 RMS(Int)= 0.00583215 Iteration 3 RMS(Cart)= 0.00338300 RMS(Int)= 0.00671022 Iteration 4 RMS(Cart)= 0.00226550 RMS(Int)= 0.00744908 Iteration 5 RMS(Cart)= 0.00151710 RMS(Int)= 0.00799237 Iteration 6 RMS(Cart)= 0.00101591 RMS(Int)= 0.00837352 Iteration 7 RMS(Cart)= 0.00068029 RMS(Int)= 0.00863544 Iteration 8 RMS(Cart)= 0.00045554 RMS(Int)= 0.00881355 Iteration 9 RMS(Cart)= 0.00030504 RMS(Int)= 0.00893396 Iteration 10 RMS(Cart)= 0.00020426 RMS(Int)= 0.00901508 Iteration 11 RMS(Cart)= 0.00013678 RMS(Int)= 0.00906962 Iteration 12 RMS(Cart)= 0.00009159 RMS(Int)= 0.00910623 Iteration 13 RMS(Cart)= 0.00006133 RMS(Int)= 0.00913078 Iteration 14 RMS(Cart)= 0.00004107 RMS(Int)= 0.00914725 Iteration 15 RMS(Cart)= 0.00002750 RMS(Int)= 0.00915828 Iteration 16 RMS(Cart)= 0.00001841 RMS(Int)= 0.00916567 Iteration 17 RMS(Cart)= 0.00001233 RMS(Int)= 0.00917062 Iteration 18 RMS(Cart)= 0.00000826 RMS(Int)= 0.00917394 Iteration 19 RMS(Cart)= 0.00000553 RMS(Int)= 0.00917616 Iteration 20 RMS(Cart)= 0.00000370 RMS(Int)= 0.00917764 Iteration 21 RMS(Cart)= 0.00000248 RMS(Int)= 0.00917864 Iteration 22 RMS(Cart)= 0.00000166 RMS(Int)= 0.00917931 Iteration 23 RMS(Cart)= 0.00000111 RMS(Int)= 0.00917975 Iteration 24 RMS(Cart)= 0.00000074 RMS(Int)= 0.00918005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651080 -0.737138 0.734363 2 6 0 0.330987 0.384980 1.088676 3 6 0 1.459813 0.048478 2.107099 4 6 0 2.740244 0.802211 1.740000 5 1 0 3.115903 0.421719 0.781990 6 1 0 2.553810 1.875728 1.632778 7 1 0 3.516085 0.660326 2.498013 8 1 0 -1.393370 -0.362004 0.021112 9 1 0 -0.149595 -1.591644 0.269087 10 1 0 -1.196036 -1.100317 1.613118 11 1 0 -0.244670 1.234869 1.465208 12 1 0 0.826043 0.742676 0.174994 13 6 0 1.712159 -1.450245 2.292765 14 1 0 0.818133 -1.976799 2.634224 15 1 0 2.031354 -1.892284 1.340544 16 1 0 2.507443 -1.612590 3.025894 17 17 0 0.947926 0.697689 3.780064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532691 0.000000 3 C 2.637700 1.557134 0.000000 4 C 3.857716 2.530380 1.530484 0.000000 5 H 3.941494 2.801993 2.153569 1.097122 0.000000 6 H 4.231493 2.731174 2.181891 1.094848 1.775931 7 H 4.735888 3.493837 2.180694 1.093913 1.778150 8 H 1.095650 2.161270 3.558158 4.625661 4.639688 9 H 1.094600 2.193109 2.942530 4.030545 3.870423 10 H 1.095941 2.193843 2.935521 4.373787 4.647601 11 H 2.141989 1.093375 2.173663 3.028600 3.524409 12 H 2.164401 1.099018 2.148629 2.473248 2.390589 13 C 2.919252 2.593360 1.531118 2.536941 2.785173 14 H 2.702742 2.864268 2.188918 3.495289 3.803079 15 H 2.982828 2.853177 2.163521 2.814675 2.615883 16 H 3.999224 3.532712 2.168146 2.745721 3.089295 17 Cl 3.727175 2.778842 1.866096 2.717571 3.710085 6 7 8 9 10 6 H 0.000000 7 H 1.775333 0.000000 8 H 4.815095 5.593116 0.000000 9 H 4.603337 4.845275 1.766489 0.000000 10 H 4.787335 5.107543 1.765936 1.772811 0.000000 11 H 2.875808 3.942090 2.440272 3.070655 2.525880 12 H 2.528659 3.555212 2.483906 2.531752 3.090894 13 C 3.493717 2.784024 3.998623 2.753432 3.006987 14 H 4.342514 3.775173 3.785058 2.584320 2.422345 15 H 3.815268 3.171747 3.976354 2.448456 3.334300 16 H 3.756498 2.542078 5.080258 3.828873 3.996763 17 Cl 2.928733 2.870626 4.553496 4.332730 3.539075 11 12 13 14 15 11 H 0.000000 12 H 1.747379 0.000000 13 C 3.424014 3.174753 0.000000 14 H 3.579241 3.666526 1.092307 0.000000 15 H 3.869743 3.123187 1.097272 1.775571 0.000000 16 H 4.256511 4.062267 1.093760 1.771954 1.773498 17 Cl 2.658835 3.607410 2.722083 2.912505 3.719279 16 17 16 H 0.000000 17 Cl 2.887604 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2930728 2.0693032 1.8139542 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.2225300112 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.54D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004888 -0.008091 -0.014998 Rot= 1.000000 -0.000346 -0.000265 -0.000146 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365482593 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184797 0.000250017 0.000301371 2 6 -0.000182570 -0.000066911 -0.000222028 3 6 -0.002391929 0.000828325 -0.000685002 4 6 0.000813174 -0.001396938 0.000808395 5 1 0.000532390 0.000068414 -0.000259683 6 1 -0.000552947 -0.000528903 0.000190231 7 1 0.000095712 -0.000034367 -0.000095109 8 1 -0.000014241 -0.000082701 -0.000035939 9 1 -0.000340300 -0.000413549 -0.000135498 10 1 0.000444651 0.000511607 0.000202036 11 1 0.002138910 0.001826904 0.000399597 12 1 -0.001407052 -0.002332235 -0.001093246 13 6 0.002964037 0.001803916 -0.000955281 14 1 -0.000004987 0.000592441 -0.000083940 15 1 0.000020884 -0.000062143 -0.000223366 16 1 0.000143411 -0.000087338 -0.000023466 17 17 -0.002074346 -0.000876539 0.001910927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964037 RMS 0.001000298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003362974 RMS 0.000924420 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 30 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00332 0.00414 0.00529 0.01444 0.03620 Eigenvalues --- 0.04424 0.05195 0.05376 0.05472 0.05594 Eigenvalues --- 0.05721 0.05737 0.07084 0.07929 0.08098 Eigenvalues --- 0.12003 0.12991 0.13526 0.13667 0.14559 Eigenvalues --- 0.14817 0.15326 0.16185 0.16461 0.16730 Eigenvalues --- 0.17812 0.18431 0.19847 0.25499 0.28450 Eigenvalues --- 0.28674 0.30618 0.33345 0.33568 0.33939 Eigenvalues --- 0.34092 0.34134 0.34317 0.34396 0.34508 Eigenvalues --- 0.34612 0.34775 0.34917 0.360061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.11658394D-03 EMin= 3.32010312D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03207183 RMS(Int)= 0.00064356 Iteration 2 RMS(Cart)= 0.00067750 RMS(Int)= 0.00014043 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014043 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000237 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89637 -0.00021 0.00000 -0.00127 -0.00127 2.89509 R2 2.07048 0.00001 0.00000 -0.00001 -0.00001 2.07047 R3 2.06849 0.00022 0.00000 -0.00020 -0.00020 2.06830 R4 2.07103 -0.00023 0.00000 0.00050 0.00050 2.07153 R5 2.94256 -0.00001 0.00000 -0.00672 -0.00672 2.93584 R6 2.06618 0.00043 0.00000 0.00066 0.00066 2.06684 R7 2.07684 -0.00048 0.00000 0.00082 0.00082 2.07766 R8 2.89219 -0.00034 0.00000 0.00155 0.00155 2.89374 R9 2.89339 -0.00184 0.00000 -0.00077 -0.00077 2.89263 R10 3.52641 0.00198 0.00000 -0.00200 -0.00200 3.52441 R11 2.07326 0.00039 0.00000 -0.00078 -0.00078 2.07249 R12 2.06896 -0.00044 0.00000 -0.00009 -0.00009 2.06888 R13 2.06720 0.00001 0.00000 -0.00024 -0.00024 2.06696 R14 2.06416 -0.00031 0.00000 -0.00007 -0.00007 2.06410 R15 2.07354 0.00023 0.00000 0.00055 0.00055 2.07409 R16 2.06691 0.00010 0.00000 -0.00009 -0.00009 2.06682 A1 1.91125 0.00016 0.00000 0.00257 0.00257 1.91382 A2 1.95654 0.00093 0.00000 0.00004 0.00004 1.95658 A3 1.95613 -0.00117 0.00000 -0.00143 -0.00143 1.95470 A4 1.87650 -0.00034 0.00000 -0.00048 -0.00048 1.87602 A5 1.87398 0.00033 0.00000 -0.00005 -0.00005 1.87393 A6 1.88593 0.00010 0.00000 -0.00065 -0.00065 1.88527 A7 2.04596 -0.00015 0.00000 -0.00072 -0.00102 2.04494 A8 1.88740 0.00128 0.00000 0.03678 0.03684 1.92424 A9 1.91211 -0.00118 0.00000 -0.03250 -0.03248 1.87963 A10 1.90120 -0.00154 0.00000 -0.00313 -0.00345 1.89775 A11 1.86244 0.00154 0.00000 -0.00185 -0.00220 1.86024 A12 1.84468 0.00005 0.00000 0.00081 0.00115 1.84583 A13 1.92111 0.00166 0.00000 0.01103 0.01055 1.93166 A14 1.99360 0.00154 0.00000 -0.00180 -0.00194 1.99166 A15 1.88842 -0.00145 0.00000 0.00066 0.00035 1.88876 A16 1.95332 -0.00336 0.00000 -0.03945 -0.03933 1.91398 A17 1.84751 0.00130 0.00000 0.03095 0.03089 1.87840 A18 1.85150 0.00029 0.00000 0.00248 0.00284 1.85435 A19 1.90192 0.00079 0.00000 0.00001 0.00001 1.90193 A20 1.94326 -0.00109 0.00000 -0.00118 -0.00118 1.94208 A21 1.94258 0.00019 0.00000 -0.00132 -0.00132 1.94125 A22 1.88898 0.00013 0.00000 0.00059 0.00059 1.88957 A23 1.89362 -0.00036 0.00000 0.00152 0.00152 1.89514 A24 1.89211 0.00035 0.00000 0.00052 0.00051 1.89262 A25 1.95505 -0.00078 0.00000 0.00041 0.00041 1.95546 A26 1.91457 0.00004 0.00000 -0.00131 -0.00131 1.91326 A27 1.92453 0.00027 0.00000 0.00122 0.00121 1.92574 A28 1.89144 0.00029 0.00000 -0.00095 -0.00095 1.89049 A29 1.89024 0.00026 0.00000 0.00011 0.00010 1.89034 A30 1.88638 -0.00005 0.00000 0.00052 0.00052 1.88689 D1 3.13120 -0.00085 0.00000 0.01070 0.01070 -3.14128 D2 0.97507 0.00026 0.00000 -0.01527 -0.01547 0.95960 D3 -1.02743 0.00013 0.00000 -0.01912 -0.01892 -1.04635 D4 -1.07086 -0.00059 0.00000 0.01183 0.01183 -1.05902 D5 3.05620 0.00053 0.00000 -0.01413 -0.01433 3.04186 D6 1.05370 0.00040 0.00000 -0.01799 -0.01779 1.03591 D7 1.05348 -0.00064 0.00000 0.00997 0.00997 1.06345 D8 -1.10265 0.00048 0.00000 -0.01600 -0.01620 -1.11884 D9 -3.10515 0.00035 0.00000 -0.01985 -0.01965 -3.12480 D10 2.53072 -0.00006 0.00000 0.00000 -0.00000 2.53072 D11 0.31621 0.00188 0.00000 0.04563 0.04575 0.36197 D12 -1.74127 0.00157 0.00000 0.04316 0.04314 -1.69814 D13 -1.60336 0.00025 0.00000 0.04647 0.04639 -1.55698 D14 2.46531 0.00219 0.00000 0.09209 0.09214 2.55745 D15 0.40783 0.00188 0.00000 0.08963 0.08952 0.49735 D16 0.38059 0.00035 0.00000 0.04498 0.04497 0.42556 D17 -1.83392 0.00229 0.00000 0.09060 0.09072 -1.74319 D18 2.39178 0.00198 0.00000 0.08814 0.08811 2.47989 D19 -1.15409 -0.00024 0.00000 0.01026 0.01037 -1.14373 D20 0.92820 -0.00024 0.00000 0.01027 0.01037 0.93858 D21 3.04148 -0.00042 0.00000 0.00920 0.00930 3.05078 D22 1.08276 0.00051 0.00000 -0.01414 -0.01399 1.06877 D23 -3.11813 0.00051 0.00000 -0.01413 -0.01398 -3.13211 D24 -1.00485 0.00033 0.00000 -0.01520 -0.01505 -1.01990 D25 3.09218 -0.00009 0.00000 -0.01313 -0.01338 3.07880 D26 -1.10871 -0.00009 0.00000 -0.01312 -0.01338 -1.12209 D27 1.00456 -0.00027 0.00000 -0.01419 -0.01445 0.99012 D28 -1.02547 0.00047 0.00000 -0.01396 -0.01381 -1.03927 D29 1.07570 0.00035 0.00000 -0.01578 -0.01562 1.06007 D30 -3.13192 0.00048 0.00000 -0.01520 -0.01505 3.13621 D31 3.05997 -0.00023 0.00000 0.00582 0.00575 3.06572 D32 -1.12205 -0.00035 0.00000 0.00401 0.00393 -1.11812 D33 0.95351 -0.00022 0.00000 0.00458 0.00450 0.95801 D34 1.05300 -0.00024 0.00000 -0.01251 -0.01259 1.04041 D35 -3.12902 -0.00036 0.00000 -0.01433 -0.01440 3.13976 D36 -1.05346 -0.00023 0.00000 -0.01375 -0.01383 -1.06729 Item Value Threshold Converged? Maximum Force 0.003334 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.111399 0.001800 NO RMS Displacement 0.032126 0.001200 NO Predicted change in Energy=-5.865639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662914 -0.733750 0.750197 2 6 0 0.323828 0.387998 1.089454 3 6 0 1.444921 0.060729 2.113979 4 6 0 2.739156 0.794828 1.752123 5 1 0 3.114949 0.405788 0.798076 6 1 0 2.567855 1.870367 1.640487 7 1 0 3.506816 0.644281 2.516586 8 1 0 -1.395926 -0.371652 0.020802 9 1 0 -0.163318 -1.602781 0.310754 10 1 0 -1.218772 -1.072301 1.632283 11 1 0 -0.215475 1.276229 1.430678 12 1 0 0.826858 0.683726 0.157627 13 6 0 1.728611 -1.434920 2.274083 14 1 0 0.846360 -1.986094 2.607100 15 1 0 2.054244 -1.853245 1.313038 16 1 0 2.528538 -1.594215 3.002748 17 17 0 0.899417 0.670669 3.789913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532017 0.000000 3 C 2.633262 1.553578 0.000000 4 C 3.861928 2.537409 1.531302 0.000000 5 H 3.946275 2.806345 2.153987 1.096712 0.000000 6 H 4.244045 2.745307 2.181735 1.094802 1.775939 7 H 4.733472 3.497685 2.180375 1.093788 1.778684 8 H 1.095646 2.162554 3.555103 4.632176 4.642904 9 H 1.094496 2.192462 2.933483 4.031182 3.875418 10 H 1.096208 2.192431 2.934459 4.377868 4.654222 11 H 2.168703 1.093726 2.168238 3.010800 3.499939 12 H 2.140046 1.099452 2.144164 2.492317 2.392234 13 C 2.921175 2.588395 1.530712 2.503082 2.736555 14 H 2.700808 2.865764 2.188819 3.470906 3.760341 15 H 2.992158 2.840334 2.162424 2.770233 2.548237 16 H 3.999969 3.528541 2.168634 2.704801 3.033887 17 Cl 3.695017 2.775551 1.865035 2.748207 3.732269 6 7 8 9 10 6 H 0.000000 7 H 1.775524 0.000000 8 H 4.833383 5.594457 0.000000 9 H 4.614137 4.835791 1.766091 0.000000 10 H 4.795614 5.104883 1.766116 1.772522 0.000000 11 H 2.853760 3.928614 2.469155 3.089604 2.561805 12 H 2.576444 3.570493 2.464409 2.496399 3.072921 13 C 3.468530 2.746616 3.996317 2.731709 3.038169 14 H 4.332456 3.742338 3.784602 2.537634 2.459687 15 H 3.773103 3.129877 3.970978 2.446403 3.380004 16 H 3.722986 2.490832 5.078197 3.806967 4.024040 17 Cl 2.973717 2.901825 4.534450 4.289817 3.489991 11 12 13 14 15 11 H 0.000000 12 H 1.748763 0.000000 13 C 3.441095 3.127492 0.000000 14 H 3.626875 3.623291 1.092273 0.000000 15 H 3.867696 3.045927 1.097561 1.775170 0.000000 16 H 4.270885 4.022368 1.093714 1.771956 1.774027 17 Cl 2.678746 3.633034 2.723749 2.908651 3.720037 16 17 16 H 0.000000 17 Cl 2.898855 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2508288 2.1019549 1.8111695 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.3102689717 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.52D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.006675 0.010465 -0.002919 Rot= 0.999986 -0.003784 0.002551 -0.002800 Ang= -0.61 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.366061339 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003090499 0.001214357 0.003580021 2 6 0.003600596 -0.000685438 -0.004230027 3 6 0.000977742 -0.004002353 -0.001981860 4 6 -0.001920180 0.003485159 0.002781097 5 1 0.000146306 -0.000045747 -0.000049064 6 1 0.000115066 0.000060753 -0.000008093 7 1 0.000075814 0.000039553 -0.000038156 8 1 0.000028296 0.000101414 0.000025863 9 1 0.000084464 0.000114255 -0.000026914 10 1 0.000122908 0.000100470 -0.000005878 11 1 0.000032146 0.000077676 -0.000070386 12 1 -0.000110782 -0.000208673 -0.000059964 13 6 -0.000034167 -0.000178090 0.000015157 14 1 -0.000001415 0.000054444 0.000074617 15 1 0.000018387 0.000043315 0.000031922 16 1 0.000061210 -0.000004030 0.000014686 17 17 -0.000105891 -0.000167064 -0.000053021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230027 RMS 0.001399663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004137135 RMS 0.000798459 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 30 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.79D-04 DEPred=-5.87D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.2810D+00 6.7519D-01 Trust test= 9.87D-01 RLast= 2.25D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00414 0.00529 0.01501 0.03671 Eigenvalues --- 0.04400 0.05199 0.05380 0.05480 0.05587 Eigenvalues --- 0.05722 0.05741 0.06939 0.07936 0.08141 Eigenvalues --- 0.11865 0.12998 0.13595 0.13673 0.14580 Eigenvalues --- 0.14829 0.15363 0.16174 0.16459 0.16738 Eigenvalues --- 0.17846 0.18383 0.19816 0.25499 0.28392 Eigenvalues --- 0.28727 0.30596 0.33313 0.33570 0.33937 Eigenvalues --- 0.34089 0.34129 0.34317 0.34396 0.34506 Eigenvalues --- 0.34613 0.34774 0.34918 0.359191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.44715616D-06 EMin= 3.30667877D-03 Quartic linear search produced a step of 0.03353. Iteration 1 RMS(Cart)= 0.00334090 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89509 -0.00008 -0.00004 0.00004 -0.00001 2.89509 R2 2.07047 -0.00000 -0.00000 -0.00005 -0.00005 2.07042 R3 2.06830 -0.00004 -0.00001 -0.00017 -0.00017 2.06813 R4 2.07153 -0.00010 0.00002 -0.00032 -0.00030 2.07123 R5 2.93584 0.00019 -0.00023 0.00061 0.00038 2.93622 R6 2.06684 0.00003 0.00002 -0.00002 0.00000 2.06684 R7 2.07766 -0.00006 0.00003 -0.00004 -0.00001 2.07765 R8 2.89374 -0.00028 0.00005 -0.00133 -0.00128 2.89246 R9 2.89263 0.00011 -0.00003 0.00068 0.00065 2.89328 R10 3.52441 -0.00007 -0.00007 -0.00018 -0.00025 3.52416 R11 2.07249 0.00011 -0.00003 0.00034 0.00031 2.07280 R12 2.06888 0.00004 -0.00000 0.00019 0.00019 2.06906 R13 2.06696 0.00002 -0.00001 0.00008 0.00007 2.06703 R14 2.06410 -0.00000 -0.00000 -0.00008 -0.00008 2.06401 R15 2.07409 -0.00004 0.00002 -0.00010 -0.00009 2.07400 R16 2.06682 0.00005 -0.00000 0.00014 0.00014 2.06696 A1 1.91382 -0.00010 0.00009 -0.00085 -0.00077 1.91306 A2 1.95658 -0.00012 0.00000 -0.00140 -0.00140 1.95518 A3 1.95470 -0.00012 -0.00005 -0.00018 -0.00023 1.95446 A4 1.87602 0.00011 -0.00002 0.00081 0.00079 1.87681 A5 1.87393 0.00011 -0.00000 0.00063 0.00063 1.87456 A6 1.88527 0.00014 -0.00002 0.00114 0.00112 1.88639 A7 2.04494 0.00006 -0.00003 0.00030 0.00025 2.04519 A8 1.92424 -0.00160 0.00124 0.00055 0.00179 1.92603 A9 1.87963 0.00151 -0.00109 -0.00181 -0.00290 1.87673 A10 1.89775 0.00005 -0.00012 0.00073 0.00060 1.89835 A11 1.86024 0.00006 -0.00007 -0.00005 -0.00013 1.86011 A12 1.84583 0.00000 0.00004 0.00021 0.00026 1.84609 A13 1.93166 -0.00055 0.00035 0.00030 0.00064 1.93230 A14 1.99166 0.00005 -0.00007 0.00011 0.00004 1.99170 A15 1.88876 -0.00008 0.00001 -0.00074 -0.00074 1.88802 A16 1.91398 0.00182 -0.00132 0.00099 -0.00033 1.91366 A17 1.87840 -0.00128 0.00104 0.00047 0.00150 1.87990 A18 1.85435 -0.00007 0.00010 -0.00120 -0.00109 1.85325 A19 1.90193 0.00007 0.00000 0.00050 0.00050 1.90243 A20 1.94208 0.00015 -0.00004 0.00141 0.00137 1.94345 A21 1.94125 0.00007 -0.00004 0.00022 0.00017 1.94143 A22 1.88957 -0.00007 0.00002 -0.00020 -0.00018 1.88939 A23 1.89514 -0.00011 0.00005 -0.00117 -0.00112 1.89402 A24 1.89262 -0.00012 0.00002 -0.00083 -0.00081 1.89181 A25 1.95546 -0.00006 0.00001 -0.00043 -0.00042 1.95504 A26 1.91326 -0.00002 -0.00004 0.00004 -0.00001 1.91326 A27 1.92574 0.00000 0.00004 -0.00031 -0.00027 1.92548 A28 1.89049 0.00007 -0.00003 0.00080 0.00077 1.89126 A29 1.89034 0.00001 0.00000 0.00012 0.00012 1.89046 A30 1.88689 -0.00001 0.00002 -0.00019 -0.00018 1.88672 D1 -3.14128 -0.00089 0.00036 -0.00642 -0.00606 3.13584 D2 0.95960 0.00041 -0.00052 -0.00816 -0.00868 0.95092 D3 -1.04635 0.00041 -0.00063 -0.00769 -0.00832 -1.05466 D4 -1.05902 -0.00089 0.00040 -0.00686 -0.00647 -1.06549 D5 3.04186 0.00040 -0.00048 -0.00860 -0.00909 3.03277 D6 1.03591 0.00040 -0.00060 -0.00813 -0.00872 1.02719 D7 1.06345 -0.00088 0.00033 -0.00653 -0.00619 1.05726 D8 -1.11884 0.00041 -0.00054 -0.00827 -0.00882 -1.12766 D9 -3.12480 0.00041 -0.00066 -0.00780 -0.00845 -3.13325 D10 2.53072 0.00414 -0.00000 0.00000 0.00000 2.53072 D11 0.36197 0.00211 0.00153 -0.00165 -0.00011 0.36186 D12 -1.69814 0.00222 0.00145 0.00030 0.00174 -1.69639 D13 -1.55698 0.00203 0.00156 0.00163 0.00318 -1.55379 D14 2.55745 0.00001 0.00309 -0.00001 0.00308 2.56053 D15 0.49735 0.00012 0.00300 0.00193 0.00492 0.50227 D16 0.42556 0.00209 0.00151 0.00219 0.00370 0.42927 D17 -1.74319 0.00006 0.00304 0.00055 0.00359 -1.73960 D18 2.47989 0.00017 0.00295 0.00249 0.00544 2.48533 D19 -1.14373 -0.00077 0.00035 -0.00431 -0.00396 -1.14768 D20 0.93858 -0.00072 0.00035 -0.00337 -0.00302 0.93555 D21 3.05078 -0.00072 0.00031 -0.00332 -0.00300 3.04778 D22 1.06877 0.00024 -0.00047 -0.00321 -0.00368 1.06510 D23 -3.13211 0.00029 -0.00047 -0.00228 -0.00274 -3.13485 D24 -1.01990 0.00029 -0.00050 -0.00222 -0.00272 -1.02262 D25 3.07880 0.00040 -0.00045 -0.00387 -0.00432 3.07447 D26 -1.12209 0.00045 -0.00045 -0.00293 -0.00339 -1.12547 D27 0.99012 0.00045 -0.00048 -0.00287 -0.00336 0.98675 D28 -1.03927 0.00025 -0.00046 -0.00372 -0.00418 -1.04345 D29 1.06007 0.00029 -0.00052 -0.00296 -0.00348 1.05659 D30 3.13621 0.00028 -0.00050 -0.00336 -0.00386 3.13235 D31 3.06572 -0.00050 0.00019 -0.00499 -0.00480 3.06092 D32 -1.11812 -0.00046 0.00013 -0.00423 -0.00410 -1.12222 D33 0.95801 -0.00048 0.00015 -0.00463 -0.00449 0.95353 D34 1.04041 0.00014 -0.00042 -0.00538 -0.00581 1.03461 D35 3.13976 0.00017 -0.00048 -0.00462 -0.00511 3.13465 D36 -1.06729 0.00016 -0.00046 -0.00503 -0.00549 -1.07279 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.011642 0.001800 NO RMS Displacement 0.003341 0.001200 NO Predicted change in Energy=-3.887542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663295 -0.733586 0.749911 2 6 0 0.323435 0.388130 1.089295 3 6 0 1.444769 0.061099 2.113939 4 6 0 2.738728 0.794688 1.752927 5 1 0 3.117552 0.403139 0.800918 6 1 0 2.568501 1.870154 1.638006 7 1 0 3.505158 0.646509 2.519139 8 1 0 -1.399597 -0.368831 0.025208 9 1 0 -0.163232 -1.599236 0.304593 10 1 0 -1.214516 -1.076263 1.633115 11 1 0 -0.214315 1.278164 1.428264 12 1 0 0.826497 0.680142 0.156321 13 6 0 1.728748 -1.434816 2.274332 14 1 0 0.847516 -1.985003 2.611510 15 1 0 2.050954 -1.853982 1.312550 16 1 0 2.531494 -1.593390 3.000159 17 17 0 0.896752 0.668738 3.789743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532013 0.000000 3 C 2.633635 1.553780 0.000000 4 C 3.862049 2.537584 1.530625 0.000000 5 H 3.948360 2.808999 2.153885 1.096877 0.000000 6 H 4.244134 2.745504 2.182192 1.094902 1.776036 7 H 4.734008 3.497795 2.179930 1.093825 1.778131 8 H 1.095619 2.161969 3.555004 4.632982 4.647827 9 H 1.094405 2.191399 2.935322 4.031119 3.875486 10 H 1.096048 2.192140 2.931992 4.375265 4.652740 11 H 2.169996 1.093726 2.168860 3.009920 3.501510 12 H 2.137862 1.099447 2.144235 2.493772 2.396074 13 C 2.921892 2.588890 1.531056 2.502521 2.734557 14 H 2.704468 2.867675 2.188795 3.469947 3.759592 15 H 2.989816 2.839230 2.162689 2.771717 2.548331 16 H 4.001195 3.528930 2.168800 2.702120 3.027582 17 Cl 3.693351 2.774861 1.864904 2.749065 3.733038 6 7 8 9 10 6 H 0.000000 7 H 1.775114 0.000000 8 H 4.833215 5.595286 0.000000 9 H 4.612702 4.837837 1.766508 0.000000 10 H 4.795060 5.101793 1.766374 1.773039 0.000000 11 H 2.852807 3.927273 2.466993 3.089447 2.566260 12 H 2.578002 3.572011 2.464352 2.489401 3.071093 13 C 3.468850 2.747267 3.997677 2.736146 3.033566 14 H 4.332635 3.741182 3.788203 2.547998 2.456632 15 H 3.773985 3.134170 3.971048 2.446118 3.372077 16 H 3.721958 2.489287 5.079700 3.811517 4.021047 17 Cl 2.977939 2.901501 4.530066 4.291101 3.486191 11 12 13 14 15 11 H 0.000000 12 H 1.748931 0.000000 13 C 3.442614 3.126192 0.000000 14 H 3.629850 3.623727 1.092229 0.000000 15 H 3.867192 3.042687 1.097516 1.775592 0.000000 16 H 4.272721 4.020371 1.093788 1.772058 1.773937 17 Cl 2.680010 3.634120 2.722798 2.903962 3.719245 16 17 16 H 0.000000 17 Cl 2.900525 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2489143 2.1034001 1.8115491 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.3225750499 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.52D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000140 0.000228 -0.000843 Rot= 1.000000 -0.000198 0.000205 -0.000130 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366065275 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003039913 0.001447408 0.003780255 2 6 0.003907528 -0.000819098 -0.004503403 3 6 0.000567422 -0.004322273 -0.001937484 4 6 -0.001503107 0.003725842 0.002709049 5 1 0.000014300 -0.000008998 -0.000007847 6 1 0.000021543 -0.000004502 -0.000006607 7 1 0.000040302 0.000007829 -0.000005165 8 1 0.000003495 0.000003286 -0.000001285 9 1 0.000006380 0.000000096 0.000002362 10 1 0.000004977 0.000006279 -0.000003258 11 1 -0.000004722 -0.000001713 -0.000004653 12 1 0.000010172 0.000005074 0.000002830 13 6 -0.000005491 -0.000018054 -0.000049231 14 1 -0.000005563 -0.000000901 0.000010359 15 1 0.000005884 0.000002113 0.000020283 16 1 0.000000372 -0.000004110 0.000016550 17 17 -0.000023580 -0.000018278 -0.000022754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004503403 RMS 0.001455838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004299793 RMS 0.000825892 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 30 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.94D-06 DEPred=-3.89D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 1.2810D+00 9.4854D-02 Trust test= 1.01D+00 RLast= 3.16D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00349 0.00415 0.00533 0.01481 0.03675 Eigenvalues --- 0.04398 0.05202 0.05368 0.05481 0.05555 Eigenvalues --- 0.05711 0.05740 0.06845 0.07962 0.08044 Eigenvalues --- 0.11935 0.12998 0.13439 0.13635 0.14454 Eigenvalues --- 0.14681 0.15354 0.16193 0.16476 0.16741 Eigenvalues --- 0.17805 0.18334 0.19762 0.25472 0.28612 Eigenvalues --- 0.28718 0.30429 0.33359 0.33577 0.33941 Eigenvalues --- 0.34106 0.34122 0.34281 0.34395 0.34526 Eigenvalues --- 0.34615 0.34771 0.34922 0.360351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.09239834D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96288 0.03712 Iteration 1 RMS(Cart)= 0.00034544 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89509 0.00004 0.00000 0.00018 0.00018 2.89527 R2 2.07042 0.00000 0.00000 -0.00000 -0.00000 2.07042 R3 2.06813 0.00000 0.00001 -0.00002 -0.00002 2.06811 R4 2.07123 -0.00001 0.00001 -0.00004 -0.00003 2.07120 R5 2.93622 -0.00003 -0.00001 -0.00002 -0.00003 2.93619 R6 2.06684 -0.00000 -0.00000 -0.00001 -0.00001 2.06683 R7 2.07765 0.00000 0.00000 0.00002 0.00002 2.07767 R8 2.89246 -0.00006 0.00005 -0.00031 -0.00027 2.89220 R9 2.89328 0.00002 -0.00002 0.00014 0.00012 2.89340 R10 3.52416 -0.00002 0.00001 -0.00014 -0.00013 3.52402 R11 2.07280 0.00002 -0.00001 0.00005 0.00004 2.07284 R12 2.06906 -0.00001 -0.00001 -0.00001 -0.00002 2.06905 R13 2.06703 0.00002 -0.00000 0.00009 0.00009 2.06712 R14 2.06401 0.00001 0.00000 0.00001 0.00002 2.06403 R15 2.07400 -0.00002 0.00000 -0.00006 -0.00005 2.07395 R16 2.06696 0.00001 -0.00001 0.00004 0.00003 2.06699 A1 1.91306 -0.00001 0.00003 -0.00005 -0.00002 1.91304 A2 1.95518 -0.00001 0.00005 -0.00013 -0.00008 1.95510 A3 1.95446 -0.00000 0.00001 -0.00009 -0.00008 1.95438 A4 1.87681 0.00001 -0.00003 0.00008 0.00005 1.87686 A5 1.87456 0.00001 -0.00002 0.00007 0.00004 1.87460 A6 1.88639 0.00001 -0.00004 0.00014 0.00010 1.88649 A7 2.04519 -0.00004 -0.00001 -0.00015 -0.00016 2.04503 A8 1.92603 -0.00167 -0.00007 0.00010 0.00004 1.92607 A9 1.87673 0.00176 0.00011 -0.00007 0.00004 1.87677 A10 1.89835 0.00011 -0.00002 0.00017 0.00015 1.89850 A11 1.86011 -0.00003 0.00000 -0.00007 -0.00006 1.86004 A12 1.84609 -0.00003 -0.00001 0.00001 0.00000 1.84609 A13 1.93230 -0.00057 -0.00002 -0.00005 -0.00008 1.93222 A14 1.99170 -0.00007 -0.00000 -0.00001 -0.00001 1.99168 A15 1.88802 -0.00002 0.00003 -0.00020 -0.00018 1.88785 A16 1.91366 0.00192 0.00001 0.00001 0.00002 1.91368 A17 1.87990 -0.00141 -0.00006 0.00042 0.00036 1.88026 A18 1.85325 0.00002 0.00004 -0.00014 -0.00010 1.85316 A19 1.90243 -0.00001 -0.00002 -0.00007 -0.00009 1.90234 A20 1.94345 0.00003 -0.00005 0.00029 0.00024 1.94369 A21 1.94143 0.00004 -0.00001 0.00030 0.00029 1.94172 A22 1.88939 -0.00001 0.00001 -0.00008 -0.00007 1.88932 A23 1.89402 -0.00002 0.00004 -0.00032 -0.00027 1.89374 A24 1.89181 -0.00003 0.00003 -0.00016 -0.00013 1.89168 A25 1.95504 -0.00001 0.00002 -0.00008 -0.00006 1.95498 A26 1.91326 0.00001 0.00000 0.00015 0.00015 1.91341 A27 1.92548 0.00000 0.00001 -0.00007 -0.00006 1.92542 A28 1.89126 0.00000 -0.00003 0.00012 0.00009 1.89135 A29 1.89046 -0.00001 -0.00000 -0.00010 -0.00010 1.89036 A30 1.88672 -0.00000 0.00001 -0.00001 -0.00001 1.88671 D1 3.13584 -0.00089 0.00022 0.00020 0.00042 3.13626 D2 0.95092 0.00048 0.00032 -0.00002 0.00031 0.95123 D3 -1.05466 0.00041 0.00031 -0.00004 0.00026 -1.05440 D4 -1.06549 -0.00089 0.00024 0.00018 0.00042 -1.06507 D5 3.03277 0.00048 0.00034 -0.00003 0.00030 3.03308 D6 1.02719 0.00041 0.00032 -0.00006 0.00026 1.02745 D7 1.05726 -0.00089 0.00023 0.00020 0.00043 1.05769 D8 -1.12766 0.00048 0.00033 -0.00001 0.00032 -1.12734 D9 -3.13325 0.00041 0.00031 -0.00004 0.00028 -3.13297 D10 2.53072 0.00430 -0.00000 0.00000 0.00000 2.53073 D11 0.36186 0.00224 0.00000 0.00004 0.00004 0.36190 D12 -1.69639 0.00226 -0.00006 0.00036 0.00029 -1.69610 D13 -1.55379 0.00207 -0.00012 0.00018 0.00006 -1.55373 D14 2.56053 0.00001 -0.00011 0.00021 0.00010 2.56063 D15 0.50227 0.00003 -0.00018 0.00053 0.00035 0.50262 D16 0.42927 0.00207 -0.00014 0.00024 0.00011 0.42937 D17 -1.73960 0.00001 -0.00013 0.00028 0.00015 -1.73945 D18 2.48533 0.00003 -0.00020 0.00060 0.00039 2.48573 D19 -1.14768 -0.00070 0.00015 -0.00028 -0.00013 -1.14782 D20 0.93555 -0.00071 0.00011 -0.00024 -0.00013 0.93543 D21 3.04778 -0.00069 0.00011 -0.00003 0.00008 3.04786 D22 1.06510 0.00022 0.00014 -0.00033 -0.00019 1.06491 D23 -3.13485 0.00022 0.00010 -0.00028 -0.00018 -3.13503 D24 -1.02262 0.00023 0.00010 -0.00007 0.00003 -1.02260 D25 3.07447 0.00048 0.00016 -0.00025 -0.00009 3.07438 D26 -1.12547 0.00048 0.00013 -0.00021 -0.00008 -1.12556 D27 0.98675 0.00049 0.00012 -0.00000 0.00012 0.98688 D28 -1.04345 0.00025 0.00015 0.00039 0.00055 -1.04290 D29 1.05659 0.00026 0.00013 0.00059 0.00072 1.05732 D30 3.13235 0.00026 0.00014 0.00062 0.00077 3.13311 D31 3.06092 -0.00047 0.00018 0.00046 0.00064 3.06156 D32 -1.12222 -0.00047 0.00015 0.00066 0.00082 -1.12141 D33 0.95353 -0.00046 0.00017 0.00069 0.00086 0.95439 D34 1.03461 0.00021 0.00022 0.00004 0.00026 1.03486 D35 3.13465 0.00022 0.00019 0.00024 0.00043 3.13508 D36 -1.07279 0.00022 0.00020 0.00027 0.00047 -1.07231 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.139370D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,10) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0937 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = -0.0001 ! ! R9 R(3,13) 1.5311 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8649 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0922 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0975 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.61 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0236 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9824 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5332 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4043 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0824 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.1806 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.3534 -DE/DX = -0.0017 ! ! A9 A(1,2,12) 107.5287 -DE/DX = 0.0018 ! ! A10 A(3,2,11) 108.7673 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.5763 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.773 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7126 -DE/DX = -0.0006 ! ! A14 A(2,3,13) 114.1159 -DE/DX = -0.0001 ! ! A15 A(2,3,17) 108.1759 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.6444 -DE/DX = 0.0019 ! ! A17 A(4,3,17) 107.7103 -DE/DX = -0.0014 ! ! A18 A(13,3,17) 106.1837 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0013 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3515 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2356 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2539 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.5191 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3925 -DE/DX = 0.0 ! ! A25 A(3,13,14) 112.0155 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.6215 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.3218 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3612 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.3157 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1009 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.6704 -DE/DX = -0.0009 ! ! D2 D(8,1,2,11) 54.4837 -DE/DX = 0.0005 ! ! D3 D(8,1,2,12) -60.4278 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -61.0482 -DE/DX = -0.0009 ! ! D5 D(9,1,2,11) 173.7651 -DE/DX = 0.0005 ! ! D6 D(9,1,2,12) 58.8536 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 60.5765 -DE/DX = -0.0009 ! ! D8 D(10,1,2,11) -64.6102 -DE/DX = 0.0005 ! ! D9 D(10,1,2,12) -179.5218 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 144.9998 -DE/DX = 0.0043 ! ! D11 D(1,2,3,13) 20.733 -DE/DX = 0.0022 ! ! D12 D(1,2,3,17) -97.1962 -DE/DX = 0.0023 ! ! D13 D(11,2,3,4) -89.0257 -DE/DX = 0.0021 ! ! D14 D(11,2,3,13) 146.7074 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 28.7782 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 24.5952 -DE/DX = 0.0021 ! ! D17 D(12,2,3,13) -99.6717 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 142.3991 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -65.7575 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) 53.6032 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 174.625 -DE/DX = -0.0007 ! ! D22 D(13,3,4,5) 61.0255 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) -179.6138 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -58.592 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 176.1544 -DE/DX = 0.0005 ! ! D26 D(17,3,4,6) -64.4849 -DE/DX = 0.0005 ! ! D27 D(17,3,4,7) 56.5369 -DE/DX = 0.0005 ! ! D28 D(2,3,13,14) -59.7852 -DE/DX = 0.0003 ! ! D29 D(2,3,13,15) 60.5383 -DE/DX = 0.0003 ! ! D30 D(2,3,13,16) 179.4702 -DE/DX = 0.0003 ! ! D31 D(4,3,13,14) 175.3778 -DE/DX = -0.0005 ! ! D32 D(4,3,13,15) -64.2987 -DE/DX = -0.0005 ! ! D33 D(4,3,13,16) 54.6332 -DE/DX = -0.0005 ! ! D34 D(17,3,13,14) 59.2786 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 179.6021 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -61.4661 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01126310 RMS(Int)= 0.00788496 Iteration 2 RMS(Cart)= 0.00009706 RMS(Int)= 0.00788475 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00788475 Iteration 1 RMS(Cart)= 0.00754392 RMS(Int)= 0.00527795 Iteration 2 RMS(Cart)= 0.00505338 RMS(Int)= 0.00583241 Iteration 3 RMS(Cart)= 0.00338462 RMS(Int)= 0.00671051 Iteration 4 RMS(Cart)= 0.00226674 RMS(Int)= 0.00744943 Iteration 5 RMS(Cart)= 0.00151799 RMS(Int)= 0.00799276 Iteration 6 RMS(Cart)= 0.00101654 RMS(Int)= 0.00837394 Iteration 7 RMS(Cart)= 0.00068072 RMS(Int)= 0.00863589 Iteration 8 RMS(Cart)= 0.00045583 RMS(Int)= 0.00881402 Iteration 9 RMS(Cart)= 0.00030524 RMS(Int)= 0.00893444 Iteration 10 RMS(Cart)= 0.00020439 RMS(Int)= 0.00901557 Iteration 11 RMS(Cart)= 0.00013687 RMS(Int)= 0.00907010 Iteration 12 RMS(Cart)= 0.00009165 RMS(Int)= 0.00910672 Iteration 13 RMS(Cart)= 0.00006137 RMS(Int)= 0.00913128 Iteration 14 RMS(Cart)= 0.00004109 RMS(Int)= 0.00914774 Iteration 15 RMS(Cart)= 0.00002752 RMS(Int)= 0.00915877 Iteration 16 RMS(Cart)= 0.00001843 RMS(Int)= 0.00916616 Iteration 17 RMS(Cart)= 0.00001234 RMS(Int)= 0.00917111 Iteration 18 RMS(Cart)= 0.00000826 RMS(Int)= 0.00917443 Iteration 19 RMS(Cart)= 0.00000553 RMS(Int)= 0.00917665 Iteration 20 RMS(Cart)= 0.00000370 RMS(Int)= 0.00917814 Iteration 21 RMS(Cart)= 0.00000248 RMS(Int)= 0.00917913 Iteration 22 RMS(Cart)= 0.00000166 RMS(Int)= 0.00917980 Iteration 23 RMS(Cart)= 0.00000111 RMS(Int)= 0.00918025 Iteration 24 RMS(Cart)= 0.00000074 RMS(Int)= 0.00918055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677859 -0.727030 0.766052 2 6 0 0.348845 0.370827 1.063211 3 6 0 1.460194 0.040684 2.097671 4 6 0 2.735246 0.819042 1.764409 5 1 0 3.140131 0.450869 0.813719 6 1 0 2.532843 1.889954 1.659178 7 1 0 3.495099 0.686150 2.540007 8 1 0 -1.413198 -0.356815 0.043142 9 1 0 -0.211996 -1.618809 0.335254 10 1 0 -1.226178 -1.030233 1.665416 11 1 0 -0.187449 1.265042 1.393361 12 1 0 0.861635 0.656419 0.133535 13 6 0 1.732688 -1.456891 2.263068 14 1 0 0.843556 -2.001236 2.588853 15 1 0 2.065312 -1.879002 1.306158 16 1 0 2.524506 -1.619760 2.999905 17 17 0 0.901773 0.656444 3.766991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532225 0.000000 3 C 2.633224 1.553770 0.000000 4 C 3.877673 2.527348 1.530575 0.000000 5 H 3.995844 2.803557 2.153827 1.096948 0.000000 6 H 4.237321 2.726311 2.182350 1.094940 1.776109 7 H 4.749482 3.489881 2.180166 1.093886 1.778041 8 H 1.095619 2.162128 3.554643 4.642736 4.688171 9 H 1.094480 2.191601 2.942151 4.083116 3.968533 10 H 1.096103 2.192331 2.924091 4.372928 4.688679 11 H 2.145314 1.093724 2.170215 2.979722 3.474428 12 H 2.164267 1.099461 2.143650 2.489301 2.386722 13 C 2.929931 2.587515 1.531124 2.536465 2.778679 14 H 2.694608 2.863390 2.188821 3.494590 3.799760 15 H 3.023862 2.840248 2.162835 2.817489 2.612667 16 H 4.005273 3.527991 2.168838 2.742009 3.073420 17 Cl 3.662632 2.774478 1.864838 2.719999 3.711377 6 7 8 9 10 6 H 0.000000 7 H 1.775088 0.000000 8 H 4.819833 5.604774 0.000000 9 H 4.647401 4.890432 1.766592 0.000000 10 H 4.760018 5.099151 1.766420 1.773223 0.000000 11 H 2.803777 3.900137 2.440487 3.071936 2.534021 12 H 2.577234 3.567510 2.491923 2.523893 3.090375 13 C 3.493752 2.788443 4.004353 2.743078 3.048625 14 H 4.342734 3.775593 3.778585 2.517766 2.465641 15 H 3.814215 3.185385 4.001536 2.489274 3.418096 16 H 3.757088 2.543773 5.083601 3.819530 4.024430 17 Cl 2.936803 2.869096 4.500315 4.265451 3.433610 11 12 13 14 15 11 H 0.000000 12 H 1.748761 0.000000 13 C 3.442708 3.124056 0.000000 14 H 3.627774 3.618293 1.092246 0.000000 15 H 3.868791 3.041749 1.097493 1.775650 0.000000 16 H 4.272911 4.020225 1.093815 1.772027 1.773935 17 Cl 2.681588 3.633678 2.723673 2.907690 3.719947 16 17 16 H 0.000000 17 Cl 2.898756 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2423091 2.1092150 1.8265377 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.5737891724 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.60D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005073 -0.008077 -0.015238 Rot= 1.000000 -0.000452 -0.000231 -0.000181 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366674182 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424725 0.000422135 0.000641817 2 6 0.000113946 -0.000222034 -0.000599919 3 6 -0.002228682 0.000562842 -0.000910578 4 6 0.000615200 -0.001050172 0.001077643 5 1 0.000542305 0.000074970 -0.000269216 6 1 -0.000548699 -0.000548898 0.000171352 7 1 0.000112832 -0.000047973 -0.000112143 8 1 -0.000005652 -0.000079811 -0.000037391 9 1 -0.000354406 -0.000421714 -0.000135019 10 1 0.000496125 0.000497588 0.000178494 11 1 0.002196002 0.001715997 0.000352591 12 1 -0.001470423 -0.002299239 -0.000967414 13 6 0.002920607 0.001852227 -0.000901002 14 1 -0.000027235 0.000592370 -0.000062090 15 1 0.000020823 -0.000049045 -0.000206780 16 1 0.000139142 -0.000092185 -0.000013318 17 17 -0.002097161 -0.000907057 0.001792972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920607 RMS 0.000987650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003127765 RMS 0.000916547 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 31 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00349 0.00415 0.00533 0.01478 0.03628 Eigenvalues --- 0.04422 0.05201 0.05369 0.05479 0.05554 Eigenvalues --- 0.05711 0.05739 0.06914 0.07938 0.08023 Eigenvalues --- 0.11953 0.12998 0.13441 0.13592 0.14467 Eigenvalues --- 0.14670 0.15338 0.16193 0.16471 0.16739 Eigenvalues --- 0.17800 0.18311 0.19815 0.25467 0.28596 Eigenvalues --- 0.28718 0.30429 0.33380 0.33575 0.33944 Eigenvalues --- 0.34105 0.34124 0.34281 0.34395 0.34528 Eigenvalues --- 0.34613 0.34771 0.34924 0.360821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07060304D-03 EMin= 3.48543265D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03057829 RMS(Int)= 0.00059329 Iteration 2 RMS(Cart)= 0.00061642 RMS(Int)= 0.00013300 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013300 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89549 -0.00023 0.00000 -0.00020 -0.00020 2.89528 R2 2.07042 0.00000 0.00000 -0.00008 -0.00008 2.07034 R3 2.06827 0.00025 0.00000 -0.00034 -0.00034 2.06793 R4 2.07133 -0.00024 0.00000 -0.00007 -0.00007 2.07126 R5 2.93620 -0.00010 0.00000 -0.00637 -0.00637 2.92983 R6 2.06684 0.00043 0.00000 0.00060 0.00060 2.06744 R7 2.07768 -0.00046 0.00000 0.00072 0.00072 2.07840 R8 2.89237 -0.00039 0.00000 -0.00170 -0.00170 2.89067 R9 2.89341 -0.00184 0.00000 0.00004 0.00004 2.89345 R10 3.52403 0.00193 0.00000 -0.00151 -0.00151 3.52253 R11 2.07293 0.00041 0.00000 -0.00007 -0.00007 2.07286 R12 2.06914 -0.00045 0.00000 -0.00012 -0.00012 2.06902 R13 2.06715 0.00001 0.00000 0.00036 0.00036 2.06750 R14 2.06405 -0.00029 0.00000 -0.00003 -0.00003 2.06402 R15 2.07396 0.00021 0.00000 0.00013 0.00013 2.07409 R16 2.06701 0.00011 0.00000 0.00024 0.00024 2.06725 A1 1.91302 0.00015 0.00000 0.00171 0.00171 1.91473 A2 1.95512 0.00093 0.00000 -0.00120 -0.00120 1.95392 A3 1.95441 -0.00118 0.00000 -0.00270 -0.00270 1.95170 A4 1.87684 -0.00035 0.00000 0.00040 0.00041 1.87725 A5 1.87456 0.00035 0.00000 0.00098 0.00098 1.87554 A6 1.88652 0.00010 0.00000 0.00100 0.00099 1.88751 A7 2.04446 -0.00023 0.00000 -0.00194 -0.00222 2.04224 A8 1.89209 0.00116 0.00000 0.03609 0.03617 1.92825 A9 1.91203 -0.00099 0.00000 -0.03209 -0.03209 1.87994 A10 1.90019 -0.00153 0.00000 -0.00321 -0.00349 1.89670 A11 1.85934 0.00154 0.00000 -0.00115 -0.00150 1.85784 A12 1.84581 0.00005 0.00000 0.00178 0.00210 1.84791 A13 1.92073 0.00158 0.00000 0.01096 0.01056 1.93129 A14 1.99000 0.00150 0.00000 -0.00093 -0.00103 1.98897 A15 1.88770 -0.00146 0.00000 -0.00220 -0.00251 1.88519 A16 1.95267 -0.00313 0.00000 -0.03717 -0.03705 1.91562 A17 1.85089 0.00117 0.00000 0.03220 0.03215 1.88305 A18 1.85413 0.00031 0.00000 0.00062 0.00096 1.85508 A19 1.90234 0.00078 0.00000 0.00016 0.00016 1.90250 A20 1.94369 -0.00110 0.00000 0.00120 0.00120 1.94490 A21 1.94175 0.00021 0.00000 0.00083 0.00083 1.94259 A22 1.88936 0.00013 0.00000 -0.00000 -0.00000 1.88936 A23 1.89371 -0.00037 0.00000 -0.00147 -0.00147 1.89224 A24 1.89164 0.00035 0.00000 -0.00082 -0.00082 1.89082 A25 1.95497 -0.00079 0.00000 -0.00067 -0.00067 1.95430 A26 1.91340 0.00004 0.00000 -0.00041 -0.00041 1.91299 A27 1.92542 0.00028 0.00000 0.00063 0.00063 1.92605 A28 1.89136 0.00029 0.00000 0.00042 0.00042 1.89177 A29 1.89036 0.00025 0.00000 -0.00034 -0.00034 1.89002 A30 1.88671 -0.00005 0.00000 0.00042 0.00042 1.88713 D1 3.11821 -0.00093 0.00000 0.00840 0.00839 3.12659 D2 0.96062 0.00032 0.00000 -0.01605 -0.01623 0.94438 D3 -1.04574 0.00015 0.00000 -0.02079 -0.02060 -1.06634 D4 -1.08315 -0.00067 0.00000 0.00928 0.00926 -1.07388 D5 3.04245 0.00058 0.00000 -0.01517 -0.01536 3.02709 D6 1.03610 0.00041 0.00000 -0.01992 -0.01972 1.01638 D7 1.03968 -0.00073 0.00000 0.00775 0.00774 1.04742 D8 -1.11791 0.00053 0.00000 -0.01670 -0.01688 -1.13479 D9 -3.12426 0.00036 0.00000 -0.02144 -0.02124 3.13768 D10 2.61799 0.00030 0.00000 0.00000 0.00000 2.61799 D11 0.40752 0.00204 0.00000 0.04176 0.04187 0.44938 D12 -1.65058 0.00173 0.00000 0.04304 0.04299 -1.60759 D13 -1.51174 0.00042 0.00000 0.04456 0.04449 -1.46724 D14 2.56098 0.00215 0.00000 0.08632 0.08636 2.64734 D15 0.50288 0.00184 0.00000 0.08760 0.08748 0.59036 D16 0.47149 0.00053 0.00000 0.04452 0.04452 0.51602 D17 -1.73898 0.00226 0.00000 0.08627 0.08639 -1.65259 D18 2.48611 0.00195 0.00000 0.08756 0.08751 2.57362 D19 -1.16175 -0.00030 0.00000 0.00754 0.00766 -1.15409 D20 0.92155 -0.00031 0.00000 0.00838 0.00850 0.93005 D21 3.03395 -0.00047 0.00000 0.00874 0.00886 3.04282 D22 1.06951 0.00052 0.00000 -0.01377 -0.01364 1.05588 D23 -3.13037 0.00051 0.00000 -0.01293 -0.01279 3.14002 D24 -1.01797 0.00035 0.00000 -0.01257 -0.01243 -1.03040 D25 3.08369 -0.00003 0.00000 -0.01325 -0.01351 3.07018 D26 -1.11620 -0.00003 0.00000 -0.01241 -0.01267 -1.12887 D27 0.99621 -0.00020 0.00000 -0.01205 -0.01231 0.98390 D28 -1.03774 0.00049 0.00000 -0.01077 -0.01064 -1.04838 D29 1.06248 0.00038 0.00000 -0.01096 -0.01083 1.05164 D30 3.13827 0.00051 0.00000 -0.01032 -0.01019 3.12808 D31 3.05171 -0.00027 0.00000 0.00613 0.00609 3.05780 D32 -1.13126 -0.00038 0.00000 0.00594 0.00590 -1.12536 D33 0.94454 -0.00025 0.00000 0.00658 0.00654 0.95108 D34 1.03952 -0.00024 0.00000 -0.01362 -0.01370 1.02581 D35 3.13973 -0.00035 0.00000 -0.01381 -0.01390 3.12584 D36 -1.06766 -0.00022 0.00000 -0.01317 -0.01326 -1.08091 Item Value Threshold Converged? Maximum Force 0.003265 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.108232 0.001800 NO RMS Displacement 0.030624 0.001200 NO Predicted change in Energy=-5.602708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689202 -0.723050 0.781026 2 6 0 0.341781 0.374461 1.063738 3 6 0 1.446257 0.052223 2.102987 4 6 0 2.733268 0.811361 1.775541 5 1 0 3.139434 0.434257 0.828950 6 1 0 2.547700 1.884788 1.665657 7 1 0 3.487247 0.670507 2.555717 8 1 0 -1.417651 -0.364926 0.045226 9 1 0 -0.224286 -1.625729 0.372955 10 1 0 -1.244133 -1.003135 1.683777 11 1 0 -0.157662 1.301820 1.359515 12 1 0 0.858832 0.599145 0.119371 13 6 0 1.748756 -1.441932 2.245832 14 1 0 0.870186 -2.008329 2.562497 15 1 0 2.090179 -1.842302 1.282620 16 1 0 2.542983 -1.600759 2.981144 17 17 0 0.851459 0.627256 3.773376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532117 0.000000 3 C 2.628462 1.550401 0.000000 4 C 3.880307 2.533132 1.529677 0.000000 5 H 4.000014 2.808124 2.153130 1.096910 0.000000 6 H 4.249815 2.740342 2.182368 1.094877 1.776026 7 H 4.747026 3.493938 2.180110 1.094075 1.777220 8 H 1.095578 2.163252 3.551107 4.648416 4.692541 9 H 1.094302 2.190518 2.932447 4.080904 3.970652 10 H 1.096064 2.190283 2.920225 4.372704 4.691746 11 H 2.171931 1.094040 2.164901 2.961605 3.450363 12 H 2.140653 1.099843 2.139842 2.510268 2.394125 13 C 2.933614 2.583836 1.531147 2.503552 2.731598 14 H 2.693933 2.864119 2.188351 3.470018 3.757778 15 H 3.037973 2.831755 2.162605 2.774610 2.547444 16 H 4.007232 3.524659 2.169404 2.703333 3.021420 17 Cl 3.626447 2.768720 1.864040 2.750717 3.733861 6 7 8 9 10 6 H 0.000000 7 H 1.774664 0.000000 8 H 4.838493 5.606488 0.000000 9 H 4.656040 4.879818 1.766678 0.000000 10 H 4.766385 5.093850 1.766994 1.773687 0.000000 11 H 2.784341 3.887778 2.468395 3.090030 2.568732 12 H 2.626053 3.584612 2.473318 2.487471 3.071991 13 C 3.470156 2.753322 4.003591 2.726599 3.076659 14 H 4.332982 3.745025 3.777781 2.477569 2.500582 15 H 3.774551 3.144325 4.002331 2.496225 3.461613 16 H 3.725528 2.496251 5.082668 3.802768 4.047538 17 Cl 2.983470 2.903780 4.475755 4.218534 3.378772 11 12 13 14 15 11 H 0.000000 12 H 1.750706 0.000000 13 C 3.456612 3.078928 0.000000 14 H 3.668886 3.573222 1.092230 0.000000 15 H 3.865773 2.971536 1.097563 1.775960 0.000000 16 H 4.283471 3.983175 1.093940 1.771899 1.774361 17 Cl 2.701866 3.654120 2.723981 2.900498 3.719813 16 17 16 H 0.000000 17 Cl 2.907393 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1982646 2.1458805 1.8255773 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.7162505901 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.006239 0.009993 -0.005524 Rot= 0.999985 -0.003859 0.002731 -0.002801 Ang= -0.63 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.367218086 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002801142 0.002088445 0.003678935 2 6 0.003685014 -0.001574727 -0.004510189 3 6 0.000323724 -0.004371609 -0.001925243 4 6 -0.000931009 0.003792602 0.002760623 5 1 -0.000044555 0.000040310 -0.000005662 6 1 -0.000090752 0.000015503 -0.000001770 7 1 -0.000172681 -0.000032765 0.000004117 8 1 -0.000011992 0.000000174 0.000008585 9 1 -0.000029292 -0.000020602 -0.000041709 10 1 0.000027845 -0.000050100 0.000017238 11 1 0.000019319 0.000054691 -0.000042220 12 1 -0.000091027 -0.000100346 -0.000029703 13 6 0.000032113 0.000092665 0.000134983 14 1 0.000061899 0.000000623 0.000008892 15 1 -0.000041883 -0.000005285 -0.000088782 16 1 -0.000000064 0.000012316 -0.000070576 17 17 0.000064484 0.000058107 0.000102483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510189 RMS 0.001455727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004325869 RMS 0.000833779 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 31 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.44D-04 DEPred=-5.60D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.2810D+00 6.5196D-01 Trust test= 9.71D-01 RLast= 2.17D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00415 0.00533 0.01559 0.03679 Eigenvalues --- 0.04400 0.05205 0.05377 0.05476 0.05557 Eigenvalues --- 0.05710 0.05738 0.06895 0.07924 0.08030 Eigenvalues --- 0.11833 0.12999 0.13445 0.13629 0.14388 Eigenvalues --- 0.14697 0.15350 0.16169 0.16465 0.16728 Eigenvalues --- 0.17787 0.18374 0.19752 0.25475 0.28595 Eigenvalues --- 0.28628 0.30477 0.33353 0.33576 0.33941 Eigenvalues --- 0.34108 0.34119 0.34282 0.34395 0.34527 Eigenvalues --- 0.34613 0.34774 0.34925 0.359991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.54207978D-06 EMin= 3.47277538D-03 Quartic linear search produced a step of 0.01271. Iteration 1 RMS(Cart)= 0.00331397 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89528 -0.00023 -0.00000 -0.00088 -0.00089 2.89440 R2 2.07034 0.00000 -0.00000 0.00001 0.00001 2.07035 R3 2.06793 0.00002 -0.00000 0.00015 0.00014 2.06807 R4 2.07126 0.00001 -0.00000 0.00009 0.00009 2.07135 R5 2.92983 0.00013 -0.00008 0.00020 0.00012 2.92995 R6 2.06744 0.00003 0.00001 0.00011 0.00012 2.06756 R7 2.07840 -0.00004 0.00001 -0.00007 -0.00006 2.07834 R8 2.89067 0.00026 -0.00002 0.00129 0.00127 2.89194 R9 2.89345 -0.00009 0.00000 -0.00039 -0.00039 2.89306 R10 3.52253 0.00009 -0.00002 0.00012 0.00010 3.52262 R11 2.07286 -0.00003 -0.00000 -0.00006 -0.00006 2.07280 R12 2.06902 0.00003 -0.00000 0.00007 0.00007 2.06908 R13 2.06750 -0.00011 0.00000 -0.00041 -0.00041 2.06709 R14 2.06402 -0.00005 -0.00000 -0.00009 -0.00009 2.06392 R15 2.07409 0.00007 0.00000 0.00017 0.00017 2.07426 R16 2.06725 -0.00005 0.00000 -0.00011 -0.00011 2.06714 A1 1.91473 -0.00000 0.00002 -0.00011 -0.00009 1.91464 A2 1.95392 0.00005 -0.00002 0.00021 0.00020 1.95412 A3 1.95170 0.00001 -0.00003 0.00061 0.00058 1.95228 A4 1.87725 -0.00003 0.00001 -0.00019 -0.00018 1.87707 A5 1.87554 0.00001 0.00001 -0.00002 -0.00001 1.87553 A6 1.88751 -0.00003 0.00001 -0.00054 -0.00053 1.88698 A7 2.04224 0.00013 -0.00003 0.00066 0.00062 2.04287 A8 1.92825 -0.00170 0.00046 0.00024 0.00070 1.92896 A9 1.87994 0.00162 -0.00041 -0.00096 -0.00137 1.87857 A10 1.89670 0.00002 -0.00004 -0.00013 -0.00017 1.89653 A11 1.85784 0.00002 -0.00002 0.00022 0.00020 1.85803 A12 1.84791 -0.00001 0.00003 -0.00012 -0.00009 1.84783 A13 1.93129 -0.00049 0.00013 0.00007 0.00020 1.93149 A14 1.98897 -0.00010 -0.00001 -0.00022 -0.00024 1.98874 A15 1.88519 0.00007 -0.00003 0.00093 0.00089 1.88609 A16 1.91562 0.00188 -0.00047 -0.00033 -0.00079 1.91483 A17 1.88305 -0.00155 0.00041 -0.00112 -0.00071 1.88233 A18 1.85508 0.00007 0.00001 0.00065 0.00067 1.85575 A19 1.90250 0.00004 0.00000 0.00024 0.00024 1.90275 A20 1.94490 -0.00010 0.00002 -0.00092 -0.00090 1.94399 A21 1.94259 -0.00016 0.00001 -0.00115 -0.00114 1.94145 A22 1.88936 0.00003 -0.00000 0.00002 0.00002 1.88938 A23 1.89224 0.00009 -0.00002 0.00116 0.00114 1.89338 A24 1.89082 0.00011 -0.00001 0.00072 0.00071 1.89153 A25 1.95430 0.00006 -0.00001 0.00045 0.00044 1.95474 A26 1.91299 -0.00007 -0.00001 -0.00056 -0.00057 1.91242 A27 1.92605 0.00000 0.00001 0.00024 0.00025 1.92630 A28 1.89177 -0.00001 0.00001 -0.00021 -0.00020 1.89157 A29 1.89002 -0.00001 -0.00000 0.00004 0.00003 1.89006 A30 1.88713 0.00002 0.00001 0.00003 0.00003 1.88716 D1 3.12659 -0.00093 0.00011 -0.00664 -0.00653 3.12006 D2 0.94438 0.00044 -0.00021 -0.00721 -0.00742 0.93696 D3 -1.06634 0.00044 -0.00026 -0.00666 -0.00692 -1.07326 D4 -1.07388 -0.00093 0.00012 -0.00681 -0.00670 -1.08058 D5 3.02709 0.00043 -0.00020 -0.00739 -0.00759 3.01951 D6 1.01638 0.00043 -0.00025 -0.00683 -0.00708 1.00929 D7 1.04742 -0.00094 0.00010 -0.00692 -0.00682 1.04059 D8 -1.13479 0.00043 -0.00021 -0.00750 -0.00771 -1.14250 D9 3.13768 0.00043 -0.00027 -0.00694 -0.00721 3.13047 D10 2.61799 0.00433 0.00000 0.00000 0.00000 2.61799 D11 0.44938 0.00228 0.00053 0.00055 0.00108 0.45046 D12 -1.60759 0.00221 0.00055 -0.00076 -0.00021 -1.60780 D13 -1.46724 0.00212 0.00057 0.00074 0.00130 -1.46594 D14 2.64734 0.00008 0.00110 0.00128 0.00238 2.64972 D15 0.59036 0.00000 0.00111 -0.00002 0.00109 0.59145 D16 0.51602 0.00213 0.00057 0.00065 0.00122 0.51724 D17 -1.65259 0.00009 0.00110 0.00120 0.00230 -1.65029 D18 2.57362 0.00002 0.00111 -0.00011 0.00100 2.57463 D19 -1.15409 -0.00066 0.00010 0.00016 0.00026 -1.15384 D20 0.93005 -0.00066 0.00011 -0.00022 -0.00011 0.92993 D21 3.04282 -0.00070 0.00011 -0.00073 -0.00061 3.04220 D22 1.05588 0.00024 -0.00017 -0.00032 -0.00049 1.05539 D23 3.14002 0.00024 -0.00016 -0.00070 -0.00086 3.13916 D24 -1.03040 0.00020 -0.00016 -0.00120 -0.00136 -1.03175 D25 3.07018 0.00047 -0.00017 -0.00033 -0.00051 3.06967 D26 -1.12887 0.00046 -0.00016 -0.00071 -0.00088 -1.12975 D27 0.98390 0.00042 -0.00016 -0.00122 -0.00138 0.98252 D28 -1.04838 0.00022 -0.00014 -0.00659 -0.00672 -1.05510 D29 1.05164 0.00020 -0.00014 -0.00694 -0.00708 1.04457 D30 3.12808 0.00019 -0.00013 -0.00711 -0.00723 3.12084 D31 3.05780 -0.00055 0.00008 -0.00626 -0.00618 3.05162 D32 -1.12536 -0.00057 0.00007 -0.00661 -0.00654 -1.13190 D33 0.95108 -0.00058 0.00008 -0.00678 -0.00670 0.94438 D34 1.02581 0.00029 -0.00017 -0.00513 -0.00531 1.02051 D35 3.12584 0.00027 -0.00018 -0.00548 -0.00566 3.12018 D36 -1.08091 0.00026 -0.00017 -0.00565 -0.00582 -1.08673 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.012084 0.001800 NO RMS Displacement 0.003314 0.001200 NO Predicted change in Energy=-2.859253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689099 -0.722918 0.780048 2 6 0 0.341914 0.373816 1.063126 3 6 0 1.445587 0.052363 2.103562 4 6 0 2.733641 0.811267 1.776538 5 1 0 3.140651 0.433649 0.830553 6 1 0 2.547436 1.884518 1.665663 7 1 0 3.485706 0.670692 2.558309 8 1 0 -1.420429 -0.362328 0.048317 9 1 0 -0.225303 -1.623810 0.366589 10 1 0 -1.240680 -1.007489 1.683505 11 1 0 -0.156673 1.302275 1.357131 12 1 0 0.859462 0.596383 0.118566 13 6 0 1.748559 -1.441466 2.246627 14 1 0 0.871964 -2.007666 2.568891 15 1 0 2.084149 -1.842687 1.281619 16 1 0 2.547143 -1.599726 2.977240 17 17 0 0.851120 0.628781 3.773647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531648 0.000000 3 C 2.628618 1.550463 0.000000 4 C 3.880962 2.533906 1.530347 0.000000 5 H 4.000897 2.809021 2.153873 1.096876 0.000000 6 H 4.249494 2.740365 2.182342 1.094912 1.776043 7 H 4.746931 3.493871 2.179727 1.093859 1.777749 8 H 1.095581 2.162775 3.551062 4.649771 4.695627 9 H 1.094377 2.190299 2.935729 4.083247 3.972159 10 H 1.096110 2.190314 2.918178 4.371699 4.690465 11 H 2.172075 1.094104 2.164873 2.961572 3.450238 12 H 2.139195 1.099812 2.140025 2.511492 2.395251 13 C 2.934168 2.583520 1.530943 2.503233 2.731161 14 H 2.699529 2.867009 2.188446 3.469878 3.758827 15 H 3.032551 2.827722 2.162075 2.776735 2.549777 16 H 4.008703 3.524448 2.169363 2.699880 3.015813 17 Cl 3.627810 2.769698 1.864091 2.750570 3.733876 6 7 8 9 10 6 H 0.000000 7 H 1.774976 0.000000 8 H 4.838189 5.606901 0.000000 9 H 4.656612 4.882618 1.766624 0.000000 10 H 4.765904 5.091198 1.767026 1.773445 0.000000 11 H 2.783237 3.886985 2.465963 3.089960 2.572275 12 H 2.627177 3.585390 2.474260 2.483442 3.071162 13 C 3.469566 2.752460 4.004945 2.732018 3.072620 14 H 4.332681 3.742374 3.783582 2.490276 2.499505 15 H 3.775471 3.148233 3.999320 2.493743 3.451602 16 H 3.722927 2.492228 5.084423 3.808219 4.046244 17 Cl 2.982945 2.901697 4.474407 4.223849 3.379601 11 12 13 14 15 11 H 0.000000 12 H 1.750674 0.000000 13 C 3.456765 3.077655 0.000000 14 H 3.671807 3.575657 1.092180 0.000000 15 H 3.862354 2.966751 1.097652 1.775861 0.000000 16 H 4.284504 3.980348 1.093882 1.771832 1.774408 17 Cl 2.703477 3.655235 2.724539 2.898746 3.720044 16 17 16 H 0.000000 17 Cl 2.911529 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1991499 2.1447695 1.8247064 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.6909182187 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000814 -0.000394 -0.000207 Rot= 1.000000 0.000167 0.000125 0.000051 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367220947 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003006234 0.001829585 0.003767325 2 6 0.003850592 -0.001367978 -0.004435929 3 6 0.000638672 -0.004234234 -0.002075182 4 6 -0.001464763 0.003762398 0.002731658 5 1 -0.000009477 0.000005002 0.000021550 6 1 -0.000003498 0.000009607 0.000016130 7 1 -0.000018730 0.000001417 0.000011187 8 1 -0.000008954 -0.000020586 -0.000002127 9 1 0.000005795 0.000005813 -0.000000075 10 1 0.000001390 0.000013330 -0.000001327 11 1 -0.000007620 -0.000003069 -0.000025790 12 1 0.000010700 0.000003351 0.000005678 13 6 0.000008399 -0.000001971 0.000028235 14 1 -0.000012835 -0.000009319 -0.000019204 15 1 -0.000010702 -0.000003108 -0.000012757 16 1 0.000002338 0.000001248 -0.000011591 17 17 0.000024927 0.000008514 0.000002219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004435929 RMS 0.001464383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004399043 RMS 0.000845124 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 31 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.86D-06 DEPred=-2.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 1.2810D+00 8.8026D-02 Trust test= 1.00D+00 RLast= 2.93D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00362 0.00415 0.00530 0.01541 0.03691 Eigenvalues --- 0.04399 0.05151 0.05348 0.05479 0.05552 Eigenvalues --- 0.05714 0.05740 0.06841 0.07728 0.08032 Eigenvalues --- 0.11963 0.12998 0.13369 0.13629 0.14265 Eigenvalues --- 0.14676 0.15373 0.16143 0.16448 0.16741 Eigenvalues --- 0.17793 0.18288 0.19741 0.25482 0.28510 Eigenvalues --- 0.29091 0.30358 0.33497 0.33573 0.33941 Eigenvalues --- 0.34081 0.34154 0.34270 0.34394 0.34562 Eigenvalues --- 0.34609 0.34776 0.34935 0.366111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.21568459D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98557 0.01443 Iteration 1 RMS(Cart)= 0.00043771 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89440 0.00002 0.00001 0.00006 0.00007 2.89447 R2 2.07035 0.00000 -0.00000 0.00001 0.00001 2.07035 R3 2.06807 -0.00000 -0.00000 -0.00001 -0.00001 2.06806 R4 2.07135 -0.00001 -0.00000 -0.00002 -0.00002 2.07133 R5 2.92995 -0.00004 -0.00000 -0.00017 -0.00017 2.92978 R6 2.06756 -0.00001 -0.00000 -0.00001 -0.00001 2.06755 R7 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 R8 2.89194 0.00002 -0.00002 0.00015 0.00014 2.89207 R9 2.89306 0.00001 0.00001 0.00004 0.00005 2.89311 R10 3.52262 -0.00000 -0.00000 -0.00003 -0.00003 3.52259 R11 2.07280 -0.00002 0.00000 -0.00007 -0.00007 2.07273 R12 2.06908 0.00001 -0.00000 0.00003 0.00003 2.06911 R13 2.06709 -0.00000 0.00001 -0.00004 -0.00003 2.06706 R14 2.06392 0.00001 0.00000 0.00002 0.00002 2.06395 R15 2.07426 0.00001 -0.00000 0.00003 0.00003 2.07429 R16 2.06714 -0.00001 0.00000 -0.00003 -0.00003 2.06711 A1 1.91464 0.00003 0.00000 0.00020 0.00020 1.91484 A2 1.95412 -0.00001 -0.00000 -0.00008 -0.00008 1.95403 A3 1.95228 -0.00002 -0.00001 -0.00006 -0.00007 1.95221 A4 1.87707 -0.00001 0.00000 -0.00006 -0.00005 1.87701 A5 1.87553 -0.00001 0.00000 -0.00005 -0.00005 1.87549 A6 1.88698 0.00001 0.00001 0.00004 0.00004 1.88703 A7 2.04287 -0.00007 -0.00001 -0.00017 -0.00017 2.04269 A8 1.92896 -0.00170 -0.00001 0.00007 0.00006 1.92902 A9 1.87857 0.00181 0.00002 -0.00005 -0.00003 1.87854 A10 1.89653 0.00014 0.00000 0.00032 0.00032 1.89685 A11 1.85803 -0.00003 -0.00000 -0.00012 -0.00012 1.85791 A12 1.84783 -0.00004 0.00000 -0.00007 -0.00007 1.84776 A13 1.93149 -0.00052 -0.00000 0.00021 0.00021 1.93169 A14 1.98874 -0.00014 0.00000 -0.00022 -0.00021 1.98853 A15 1.88609 0.00002 -0.00001 0.00020 0.00018 1.88627 A16 1.91483 0.00197 0.00001 -0.00006 -0.00005 1.91478 A17 1.88233 -0.00151 0.00001 -0.00023 -0.00022 1.88211 A18 1.85575 0.00005 -0.00001 0.00010 0.00009 1.85584 A19 1.90275 0.00001 -0.00000 0.00012 0.00011 1.90286 A20 1.94399 -0.00000 0.00001 -0.00008 -0.00007 1.94392 A21 1.94145 -0.00003 0.00002 -0.00029 -0.00027 1.94118 A22 1.88938 0.00001 -0.00000 0.00014 0.00014 1.88952 A23 1.89338 0.00001 -0.00002 0.00018 0.00017 1.89354 A24 1.89153 0.00000 -0.00001 -0.00005 -0.00006 1.89147 A25 1.95474 0.00000 -0.00001 0.00003 0.00002 1.95477 A26 1.91242 -0.00001 0.00001 -0.00014 -0.00013 1.91229 A27 1.92630 0.00001 -0.00000 0.00013 0.00012 1.92642 A28 1.89157 -0.00001 0.00000 -0.00019 -0.00019 1.89138 A29 1.89006 0.00001 -0.00000 0.00016 0.00016 1.89021 A30 1.88716 0.00000 -0.00000 0.00001 0.00001 1.88717 D1 3.12006 -0.00089 0.00009 0.00051 0.00060 3.12066 D2 0.93696 0.00048 0.00011 0.00014 0.00024 0.93720 D3 -1.07326 0.00041 0.00010 0.00021 0.00031 -1.07295 D4 -1.08058 -0.00089 0.00010 0.00052 0.00062 -1.07996 D5 3.01951 0.00049 0.00011 0.00015 0.00026 3.01977 D6 1.00929 0.00042 0.00010 0.00022 0.00032 1.00961 D7 1.04059 -0.00089 0.00010 0.00047 0.00057 1.04116 D8 -1.14250 0.00048 0.00011 0.00010 0.00021 -1.14229 D9 3.13047 0.00041 0.00010 0.00017 0.00027 3.13074 D10 2.61799 0.00440 -0.00000 0.00000 0.00000 2.61800 D11 0.45046 0.00229 -0.00002 0.00009 0.00007 0.45053 D12 -1.60780 0.00229 0.00000 -0.00004 -0.00004 -1.60784 D13 -1.46594 0.00213 -0.00002 0.00025 0.00023 -1.46571 D14 2.64972 0.00001 -0.00003 0.00033 0.00030 2.65001 D15 0.59145 0.00002 -0.00002 0.00020 0.00019 0.59164 D16 0.51724 0.00213 -0.00002 0.00027 0.00025 0.51748 D17 -1.65029 0.00002 -0.00003 0.00035 0.00031 -1.64998 D18 2.57463 0.00002 -0.00001 0.00022 0.00021 2.57483 D19 -1.15384 -0.00069 -0.00000 0.00012 0.00012 -1.15372 D20 0.92993 -0.00068 0.00000 0.00032 0.00032 0.93026 D21 3.04220 -0.00069 0.00001 -0.00001 0.00000 3.04221 D22 1.05539 0.00021 0.00001 -0.00005 -0.00005 1.05534 D23 3.13916 0.00022 0.00001 0.00014 0.00016 3.13932 D24 -1.03175 0.00020 0.00002 -0.00018 -0.00016 -1.03191 D25 3.06967 0.00048 0.00001 -0.00010 -0.00009 3.06958 D26 -1.12975 0.00049 0.00001 0.00010 0.00011 -1.12963 D27 0.98252 0.00047 0.00002 -0.00022 -0.00020 0.98232 D28 -1.05510 0.00027 0.00010 -0.00004 0.00006 -1.05505 D29 1.04457 0.00025 0.00010 -0.00036 -0.00025 1.04431 D30 3.12084 0.00026 0.00010 -0.00035 -0.00024 3.12060 D31 3.05162 -0.00049 0.00009 -0.00011 -0.00002 3.05160 D32 -1.13190 -0.00051 0.00009 -0.00042 -0.00033 -1.13222 D33 0.94438 -0.00051 0.00010 -0.00041 -0.00032 0.94407 D34 1.02051 0.00025 0.00008 0.00015 0.00022 1.02073 D35 3.12018 0.00024 0.00008 -0.00017 -0.00009 3.12009 D36 -1.08673 0.00024 0.00008 -0.00016 -0.00008 -1.08681 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001755 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-1.078760D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5505 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5309 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8641 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0922 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7005 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9626 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8575 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5481 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4601 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0476 -DE/DX = -0.0001 ! ! A8 A(1,2,11) 110.5211 -DE/DX = -0.0017 ! ! A9 A(1,2,12) 107.6343 -DE/DX = 0.0018 ! ! A10 A(3,2,11) 108.663 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.4575 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.8727 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6661 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 113.9464 -DE/DX = -0.0001 ! ! A15 A(2,3,17) 108.0648 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.7115 -DE/DX = 0.002 ! ! A17 A(4,3,17) 107.8498 -DE/DX = -0.0015 ! ! A18 A(13,3,17) 106.3267 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0193 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3825 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2369 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2538 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4824 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3769 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.9986 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.5734 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.3687 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.379 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2922 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1263 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.7661 -DE/DX = -0.0009 ! ! D2 D(8,1,2,11) 53.6838 -DE/DX = 0.0005 ! ! D3 D(8,1,2,12) -61.4931 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -61.9126 -DE/DX = -0.0009 ! ! D5 D(9,1,2,11) 173.0051 -DE/DX = 0.0005 ! ! D6 D(9,1,2,12) 57.8282 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 59.6217 -DE/DX = -0.0009 ! ! D8 D(10,1,2,11) -65.4605 -DE/DX = 0.0005 ! ! D9 D(10,1,2,12) 179.3625 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 150.0 -DE/DX = 0.0044 ! ! D11 D(1,2,3,13) 25.8097 -DE/DX = 0.0023 ! ! D12 D(1,2,3,17) -92.1203 -DE/DX = 0.0023 ! ! D13 D(11,2,3,4) -83.9921 -DE/DX = 0.0021 ! ! D14 D(11,2,3,13) 151.8176 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 33.8877 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 29.6355 -DE/DX = 0.0021 ! ! D17 D(12,2,3,13) -94.5549 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 147.5152 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -66.11 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) 53.2813 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 174.3055 -DE/DX = -0.0007 ! ! D22 D(13,3,4,5) 60.4694 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.8607 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.1152 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 175.879 -DE/DX = 0.0005 ! ! D26 D(17,3,4,6) -64.7298 -DE/DX = 0.0005 ! ! D27 D(17,3,4,7) 56.2944 -DE/DX = 0.0005 ! ! D28 D(2,3,13,14) -60.4529 -DE/DX = 0.0003 ! ! D29 D(2,3,13,15) 59.8493 -DE/DX = 0.0003 ! ! D30 D(2,3,13,16) 178.8112 -DE/DX = 0.0003 ! ! D31 D(4,3,13,14) 174.845 -DE/DX = -0.0005 ! ! D32 D(4,3,13,15) -64.8528 -DE/DX = -0.0005 ! ! D33 D(4,3,13,16) 54.1091 -DE/DX = -0.0005 ! ! D34 D(17,3,13,14) 58.4707 -DE/DX = 0.0003 ! ! D35 D(17,3,13,15) 178.773 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -62.2651 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01127278 RMS(Int)= 0.00788507 Iteration 2 RMS(Cart)= 0.00009853 RMS(Int)= 0.00788486 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00788486 Iteration 1 RMS(Cart)= 0.00755271 RMS(Int)= 0.00527859 Iteration 2 RMS(Cart)= 0.00506040 RMS(Int)= 0.00583307 Iteration 3 RMS(Cart)= 0.00338992 RMS(Int)= 0.00671131 Iteration 4 RMS(Cart)= 0.00227062 RMS(Int)= 0.00745041 Iteration 5 RMS(Cart)= 0.00152078 RMS(Int)= 0.00799392 Iteration 6 RMS(Cart)= 0.00101852 RMS(Int)= 0.00837527 Iteration 7 RMS(Cart)= 0.00068211 RMS(Int)= 0.00863735 Iteration 8 RMS(Cart)= 0.00045681 RMS(Int)= 0.00881559 Iteration 9 RMS(Cart)= 0.00030592 RMS(Int)= 0.00893609 Iteration 10 RMS(Cart)= 0.00020487 RMS(Int)= 0.00901728 Iteration 11 RMS(Cart)= 0.00013719 RMS(Int)= 0.00907186 Iteration 12 RMS(Cart)= 0.00009187 RMS(Int)= 0.00910851 Iteration 13 RMS(Cart)= 0.00006153 RMS(Int)= 0.00913309 Iteration 14 RMS(Cart)= 0.00004120 RMS(Int)= 0.00914957 Iteration 15 RMS(Cart)= 0.00002759 RMS(Int)= 0.00916062 Iteration 16 RMS(Cart)= 0.00001848 RMS(Int)= 0.00916802 Iteration 17 RMS(Cart)= 0.00001237 RMS(Int)= 0.00917297 Iteration 18 RMS(Cart)= 0.00000829 RMS(Int)= 0.00917629 Iteration 19 RMS(Cart)= 0.00000555 RMS(Int)= 0.00917852 Iteration 20 RMS(Cart)= 0.00000372 RMS(Int)= 0.00918001 Iteration 21 RMS(Cart)= 0.00000249 RMS(Int)= 0.00918100 Iteration 22 RMS(Cart)= 0.00000167 RMS(Int)= 0.00918167 Iteration 23 RMS(Cart)= 0.00000112 RMS(Int)= 0.00918212 Iteration 24 RMS(Cart)= 0.00000075 RMS(Int)= 0.00918242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702832 -0.714494 0.795870 2 6 0 0.367016 0.354824 1.037521 3 6 0 1.461070 0.031442 2.087351 4 6 0 2.728655 0.835158 1.787794 5 1 0 3.161573 0.481548 0.844020 6 1 0 2.509384 1.903107 1.685920 7 1 0 3.473161 0.710053 2.579367 8 1 0 -1.433125 -0.348222 0.065920 9 1 0 -0.274261 -1.639639 0.398051 10 1 0 -1.249782 -0.959257 1.713764 11 1 0 -0.130018 1.286939 1.322444 12 1 0 0.893598 0.570658 0.096390 13 6 0 1.753475 -1.464007 2.235699 14 1 0 0.869602 -2.024755 2.547521 15 1 0 2.098464 -1.868159 1.275216 16 1 0 2.542098 -1.626266 2.976176 17 17 0 0.857071 0.616726 3.750907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531800 0.000000 3 C 2.628083 1.550379 0.000000 4 C 3.893641 2.524078 1.530512 0.000000 5 H 4.045549 2.804113 2.154107 1.096889 0.000000 6 H 4.238202 2.721643 2.182485 1.094976 1.776225 7 H 4.759108 3.485916 2.179702 1.093859 1.777844 8 H 1.095586 2.163051 3.550591 4.656786 4.733415 9 H 1.094453 2.190444 2.942384 4.132011 4.062423 10 H 1.096172 2.190469 2.910287 4.365016 4.721486 11 H 2.147354 1.094103 2.166314 2.931325 3.422297 12 H 2.165520 1.099818 2.139324 2.509629 2.389687 13 C 2.944201 2.581868 1.530971 2.537273 2.775733 14 H 2.693997 2.862707 2.188501 3.494619 3.799553 15 H 3.067242 2.827731 2.162017 2.822729 2.614814 16 H 4.014304 3.523363 2.169476 2.739647 3.061490 17 Cl 3.596900 2.769695 1.864079 2.721094 3.712007 6 7 8 9 10 6 H 0.000000 7 H 1.774963 0.000000 8 H 4.820400 5.613288 0.000000 9 H 4.685972 4.931771 1.766646 0.000000 10 H 4.724959 5.083508 1.767023 1.773602 0.000000 11 H 2.734633 3.859475 2.439404 3.072486 2.540158 12 H 2.629218 3.583120 2.501782 2.517997 3.090408 13 C 3.494440 2.793199 4.013394 2.742172 3.089780 14 H 4.342734 3.776070 3.777785 2.465149 2.514404 15 H 3.815754 3.199652 4.030475 2.539973 3.497024 16 H 3.757966 2.546119 5.089734 3.818218 4.051782 17 Cl 2.940933 2.867951 4.444688 4.196754 3.327537 11 12 13 14 15 11 H 0.000000 12 H 1.750445 0.000000 13 C 3.456773 3.075043 0.000000 14 H 3.669792 3.569984 1.092201 0.000000 15 H 3.863030 2.964652 1.097672 1.775777 0.000000 16 H 4.285067 3.979598 1.093875 1.771943 1.774427 17 Cl 2.705728 3.654990 2.725590 2.902709 3.720854 16 17 16 H 0.000000 17 Cl 2.910419 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1944678 2.1501858 1.8398899 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.9475961608 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.68D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005328 -0.008097 -0.015058 Rot= 1.000000 -0.000446 -0.000259 -0.000154 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367847296 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457378 0.000474578 0.000659288 2 6 0.000073970 -0.000367539 -0.000592638 3 6 -0.002122452 0.000657986 -0.001001726 4 6 0.000584992 -0.000983890 0.001110057 5 1 0.000549795 0.000092262 -0.000261810 6 1 -0.000543946 -0.000573285 0.000168930 7 1 0.000125658 -0.000061245 -0.000119797 8 1 0.000001539 -0.000088448 -0.000040018 9 1 -0.000378279 -0.000420587 -0.000132252 10 1 0.000543678 0.000490689 0.000145819 11 1 0.002242457 0.001608881 0.000287707 12 1 -0.001525340 -0.002238367 -0.000851599 13 6 0.002887894 0.001885228 -0.000816950 14 1 -0.000050348 0.000589156 -0.000055397 15 1 0.000020048 -0.000041941 -0.000189637 16 1 0.000135727 -0.000093826 -0.000012465 17 17 -0.002088016 -0.000929655 0.001702488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887894 RMS 0.000976986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058836 RMS 0.000906428 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 32 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00362 0.00415 0.00530 0.01539 0.03645 Eigenvalues --- 0.04422 0.05152 0.05350 0.05478 0.05551 Eigenvalues --- 0.05713 0.05740 0.06906 0.07716 0.08017 Eigenvalues --- 0.11982 0.12999 0.13374 0.13581 0.14271 Eigenvalues --- 0.14675 0.15357 0.16143 0.16442 0.16739 Eigenvalues --- 0.17787 0.18267 0.19792 0.25474 0.28497 Eigenvalues --- 0.29086 0.30358 0.33506 0.33576 0.33944 Eigenvalues --- 0.34081 0.34155 0.34270 0.34394 0.34563 Eigenvalues --- 0.34608 0.34776 0.34936 0.366791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00452337D-03 EMin= 3.62384688D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02905450 RMS(Int)= 0.00053996 Iteration 2 RMS(Cart)= 0.00056061 RMS(Int)= 0.00011972 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011972 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89468 -0.00022 0.00000 -0.00072 -0.00072 2.89396 R2 2.07036 -0.00000 0.00000 -0.00006 -0.00006 2.07030 R3 2.06822 0.00025 0.00000 -0.00019 -0.00019 2.06803 R4 2.07147 -0.00026 0.00000 -0.00015 -0.00015 2.07131 R5 2.92979 -0.00011 0.00000 -0.00662 -0.00662 2.92318 R6 2.06756 0.00043 0.00000 0.00067 0.00067 2.06823 R7 2.07835 -0.00044 0.00000 0.00054 0.00054 2.07890 R8 2.89225 -0.00038 0.00000 -0.00019 -0.00019 2.89206 R9 2.89312 -0.00182 0.00000 -0.00053 -0.00053 2.89258 R10 3.52260 0.00190 0.00000 -0.00023 -0.00023 3.52237 R11 2.07282 0.00041 0.00000 -0.00031 -0.00031 2.07251 R12 2.06921 -0.00047 0.00000 -0.00005 -0.00005 2.06916 R13 2.06709 0.00001 0.00000 -0.00015 -0.00015 2.06695 R14 2.06396 -0.00028 0.00000 -0.00001 -0.00001 2.06395 R15 2.07430 0.00019 0.00000 0.00040 0.00040 2.07469 R16 2.06712 0.00010 0.00000 -0.00001 -0.00001 2.06711 A1 1.91483 0.00015 0.00000 0.00241 0.00241 1.91723 A2 1.95405 0.00095 0.00000 -0.00080 -0.00080 1.95325 A3 1.95224 -0.00121 0.00000 -0.00294 -0.00294 1.94931 A4 1.87700 -0.00036 0.00000 -0.00016 -0.00016 1.87684 A5 1.87544 0.00037 0.00000 0.00092 0.00093 1.87637 A6 1.88705 0.00010 0.00000 0.00071 0.00071 1.88776 A7 2.04213 -0.00024 0.00000 -0.00222 -0.00248 2.03965 A8 1.89497 0.00114 0.00000 0.03469 0.03477 1.92974 A9 1.91389 -0.00095 0.00000 -0.03103 -0.03102 1.88287 A10 1.89857 -0.00152 0.00000 -0.00326 -0.00350 1.89507 A11 1.85720 0.00152 0.00000 -0.00051 -0.00084 1.85636 A12 1.84747 0.00005 0.00000 0.00181 0.00211 1.84958 A13 1.92024 0.00158 0.00000 0.01196 0.01159 1.93183 A14 1.98683 0.00145 0.00000 -0.00128 -0.00134 1.98548 A15 1.88616 -0.00145 0.00000 -0.00135 -0.00164 1.88452 A16 1.95382 -0.00306 0.00000 -0.03601 -0.03590 1.91792 A17 1.85266 0.00113 0.00000 0.02847 0.02841 1.88107 A18 1.85679 0.00033 0.00000 0.00136 0.00165 1.85844 A19 1.90286 0.00079 0.00000 0.00117 0.00117 1.90403 A20 1.94392 -0.00110 0.00000 -0.00030 -0.00030 1.94362 A21 1.94121 0.00021 0.00000 -0.00126 -0.00126 1.93996 A22 1.88957 0.00013 0.00000 0.00065 0.00065 1.89022 A23 1.89351 -0.00038 0.00000 0.00007 0.00007 1.89358 A24 1.89143 0.00036 0.00000 -0.00028 -0.00029 1.89115 A25 1.95476 -0.00080 0.00000 -0.00043 -0.00043 1.95433 A26 1.91228 0.00005 0.00000 -0.00146 -0.00146 1.91082 A27 1.92643 0.00029 0.00000 0.00141 0.00141 1.92783 A28 1.89139 0.00029 0.00000 -0.00052 -0.00052 1.89087 A29 1.89021 0.00025 0.00000 0.00046 0.00046 1.89067 A30 1.88717 -0.00006 0.00000 0.00057 0.00057 1.88775 D1 3.10266 -0.00094 0.00000 0.00629 0.00628 3.10894 D2 0.94657 0.00033 0.00000 -0.01662 -0.01679 0.92978 D3 -1.06433 0.00015 0.00000 -0.02122 -0.02104 -1.08537 D4 -1.09798 -0.00068 0.00000 0.00718 0.00716 -1.09081 D5 3.02912 0.00059 0.00000 -0.01574 -0.01591 3.01322 D6 1.01822 0.00040 0.00000 -0.02034 -0.02016 0.99806 D7 1.02321 -0.00074 0.00000 0.00541 0.00540 1.02861 D8 -1.13288 0.00053 0.00000 -0.01750 -0.01767 -1.15054 D9 3.13941 0.00035 0.00000 -0.02210 -0.02192 3.11749 D10 2.70526 0.00034 0.00000 0.00000 -0.00000 2.70526 D11 0.49612 0.00202 0.00000 0.03958 0.03968 0.53580 D12 -1.56233 0.00172 0.00000 0.03956 0.03952 -1.52281 D13 -1.42368 0.00043 0.00000 0.04235 0.04229 -1.38140 D14 2.65037 0.00211 0.00000 0.08193 0.08196 2.73233 D15 0.59191 0.00181 0.00000 0.08191 0.08181 0.67372 D16 0.55963 0.00054 0.00000 0.04265 0.04266 0.60228 D17 -1.64951 0.00222 0.00000 0.08223 0.08233 -1.56717 D18 2.57523 0.00191 0.00000 0.08221 0.08218 2.65741 D19 -1.16764 -0.00030 0.00000 0.00994 0.01005 -1.15759 D20 0.91639 -0.00030 0.00000 0.01131 0.01142 0.92781 D21 3.02832 -0.00046 0.00000 0.00987 0.00999 3.03830 D22 1.05992 0.00052 0.00000 -0.01007 -0.00996 1.04996 D23 -3.13923 0.00051 0.00000 -0.00870 -0.00859 3.13536 D24 -1.02731 0.00035 0.00000 -0.01014 -0.01003 -1.03733 D25 3.07889 -0.00001 0.00000 -0.01030 -0.01052 3.06837 D26 -1.12027 -0.00002 0.00000 -0.00893 -0.00915 -1.12942 D27 0.99166 -0.00018 0.00000 -0.01036 -0.01059 0.98107 D28 -1.04992 0.00051 0.00000 -0.01262 -0.01250 -1.06242 D29 1.04944 0.00039 0.00000 -0.01454 -0.01441 1.03502 D30 3.12572 0.00053 0.00000 -0.01388 -0.01376 3.11197 D31 3.04181 -0.00028 0.00000 0.00207 0.00202 3.04383 D32 -1.14201 -0.00040 0.00000 0.00015 0.00010 -1.14191 D33 0.93428 -0.00026 0.00000 0.00081 0.00076 0.93503 D34 1.02536 -0.00023 0.00000 -0.01412 -0.01420 1.01116 D35 3.12472 -0.00035 0.00000 -0.01604 -0.01612 3.10860 D36 -1.08218 -0.00021 0.00000 -0.01539 -0.01546 -1.09764 Item Value Threshold Converged? Maximum Force 0.003212 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.107260 0.001800 NO RMS Displacement 0.029097 0.001200 NO Predicted change in Energy=-5.236130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713334 -0.710628 0.809397 2 6 0 0.360173 0.357556 1.037007 3 6 0 1.447134 0.042572 2.091584 4 6 0 2.727865 0.827597 1.798971 5 1 0 3.162293 0.467650 0.858482 6 1 0 2.524495 1.898566 1.696096 7 1 0 3.464705 0.691920 2.595848 8 1 0 -1.438729 -0.357047 0.068434 9 1 0 -0.286205 -1.645158 0.432800 10 1 0 -1.264551 -0.933569 1.730199 11 1 0 -0.100422 1.318332 1.287212 12 1 0 0.888353 0.513899 0.084739 13 6 0 1.768187 -1.448557 2.219916 14 1 0 0.895419 -2.029710 2.525576 15 1 0 2.117305 -1.832521 1.252429 16 1 0 2.561762 -1.606795 2.955951 17 17 0 0.810698 0.591547 3.755290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531419 0.000000 3 C 2.622773 1.546878 0.000000 4 C 3.897081 2.531302 1.530411 0.000000 5 H 4.051078 2.809958 2.154763 1.096727 0.000000 6 H 4.251785 2.737408 2.182163 1.094951 1.776487 7 H 4.755477 3.489972 2.178653 1.093780 1.777693 8 H 1.095557 2.164450 3.546976 4.664616 4.740644 9 H 1.094354 2.189460 2.933336 4.131048 4.066608 10 H 1.096092 2.187978 2.904597 4.364151 4.724431 11 H 2.172706 1.094459 2.160904 2.915806 3.398938 12 H 2.142428 1.100105 2.135839 2.533930 2.402419 13 C 2.948229 2.577561 1.530689 2.505803 2.732926 14 H 2.696911 2.863803 2.187942 3.471313 3.762277 15 H 3.076921 2.816089 2.160852 2.783472 2.556947 16 H 4.017097 3.519661 2.170239 2.700455 3.010537 17 Cl 3.563231 2.765282 1.863959 2.749260 3.733209 6 7 8 9 10 6 H 0.000000 7 H 1.774695 0.000000 8 H 4.841924 5.615320 0.000000 9 H 4.696162 4.920369 1.766439 0.000000 10 H 4.730647 5.075177 1.767534 1.773912 0.000000 11 H 2.719200 3.849032 2.466452 3.089792 2.573420 12 H 2.681555 3.602076 2.484779 2.482390 3.072083 13 C 3.471257 2.757016 4.013052 2.730011 3.114890 14 H 4.332815 3.743453 3.779364 2.433890 2.549435 15 H 3.779373 3.161181 4.027934 2.546322 3.531760 16 H 3.725075 2.495810 5.089554 3.805085 4.073865 17 Cl 2.980886 2.897954 4.421839 4.152708 3.276222 11 12 13 14 15 11 H 0.000000 12 H 1.752350 0.000000 13 C 3.466600 3.030564 0.000000 14 H 3.706026 3.525291 1.092196 0.000000 15 H 3.853232 2.894738 1.097881 1.775611 0.000000 16 H 4.292818 3.942270 1.093868 1.772225 1.774959 17 Cl 2.729425 3.672193 2.726936 2.896612 3.721242 16 17 16 H 0.000000 17 Cl 2.921965 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1556255 2.1851505 1.8379132 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.0691695050 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.67D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.005383 0.008911 -0.006055 Rot= 0.999988 -0.003336 0.002592 -0.002484 Ang= -0.56 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.368359188 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002770917 0.002068629 0.003435196 2 6 0.003370565 -0.001705848 -0.004165624 3 6 0.000905925 -0.003781290 -0.001827604 4 6 -0.001670387 0.003490179 0.002730434 5 1 0.000022717 -0.000013141 -0.000053273 6 1 0.000006978 -0.000041668 -0.000025924 7 1 0.000067140 -0.000007992 -0.000023164 8 1 0.000027780 0.000048129 0.000008796 9 1 -0.000027307 -0.000015320 -0.000032011 10 1 0.000033981 -0.000028768 0.000000033 11 1 0.000011291 0.000037306 -0.000027525 12 1 -0.000033608 -0.000049958 -0.000030993 13 6 0.000019540 0.000000936 -0.000117472 14 1 0.000067161 0.000022168 0.000078874 15 1 0.000013420 0.000006009 0.000021743 16 1 -0.000001963 -0.000001829 0.000016054 17 17 -0.000042316 -0.000027544 0.000012461 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165624 RMS 0.001374279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116006 RMS 0.000792132 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 32 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.12D-04 DEPred=-5.24D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.2810D+00 6.1960D-01 Trust test= 9.78D-01 RLast= 2.07D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00415 0.00529 0.01604 0.03696 Eigenvalues --- 0.04399 0.05155 0.05361 0.05483 0.05547 Eigenvalues --- 0.05710 0.05743 0.06850 0.07729 0.08022 Eigenvalues --- 0.11903 0.12997 0.13375 0.13619 0.14276 Eigenvalues --- 0.14650 0.15360 0.16142 0.16457 0.16737 Eigenvalues --- 0.17794 0.18203 0.19764 0.25481 0.28525 Eigenvalues --- 0.29037 0.30350 0.33496 0.33573 0.33938 Eigenvalues --- 0.34080 0.34150 0.34270 0.34394 0.34562 Eigenvalues --- 0.34609 0.34775 0.34935 0.365481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.93363579D-06 EMin= 3.62422350D-03 Quartic linear search produced a step of 0.01604. Iteration 1 RMS(Cart)= 0.00190533 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89396 -0.00004 -0.00001 -0.00009 -0.00010 2.89386 R2 2.07030 -0.00001 -0.00000 -0.00003 -0.00003 2.07027 R3 2.06803 0.00001 -0.00000 0.00005 0.00005 2.06808 R4 2.07131 -0.00001 -0.00000 -0.00003 -0.00004 2.07128 R5 2.92318 0.00020 -0.00011 0.00071 0.00060 2.92378 R6 2.06823 0.00002 0.00001 0.00004 0.00005 2.06828 R7 2.07890 0.00000 0.00001 0.00006 0.00007 2.07897 R8 2.89206 -0.00006 -0.00000 -0.00015 -0.00015 2.89190 R9 2.89258 -0.00001 -0.00001 0.00012 0.00012 2.89270 R10 3.52237 0.00002 -0.00000 -0.00049 -0.00050 3.52187 R11 2.07251 0.00006 -0.00000 0.00015 0.00015 2.07266 R12 2.06916 -0.00004 -0.00000 -0.00011 -0.00011 2.06904 R13 2.06695 0.00003 -0.00000 0.00010 0.00010 2.06704 R14 2.06395 -0.00004 -0.00000 -0.00009 -0.00009 2.06386 R15 2.07469 -0.00002 0.00001 -0.00009 -0.00008 2.07461 R16 2.06711 0.00001 -0.00000 0.00006 0.00006 2.06717 A1 1.91723 -0.00009 0.00004 -0.00060 -0.00056 1.91667 A2 1.95325 0.00006 -0.00001 0.00015 0.00013 1.95338 A3 1.94931 0.00001 -0.00005 0.00026 0.00022 1.94952 A4 1.87684 0.00001 -0.00000 0.00007 0.00007 1.87691 A5 1.87637 0.00004 0.00001 0.00017 0.00019 1.87656 A6 1.88776 -0.00002 0.00001 -0.00005 -0.00004 1.88772 A7 2.03965 0.00015 -0.00004 0.00042 0.00038 2.04003 A8 1.92974 -0.00165 0.00056 -0.00017 0.00038 1.93013 A9 1.88287 0.00159 -0.00050 -0.00015 -0.00064 1.88223 A10 1.89507 0.00002 -0.00006 0.00004 -0.00002 1.89505 A11 1.85636 -0.00003 -0.00001 -0.00005 -0.00007 1.85629 A12 1.84958 -0.00000 0.00003 -0.00014 -0.00010 1.84948 A13 1.93183 -0.00061 0.00019 -0.00081 -0.00063 1.93120 A14 1.98548 0.00008 -0.00002 0.00021 0.00019 1.98568 A15 1.88452 -0.00002 -0.00003 0.00019 0.00016 1.88468 A16 1.91792 0.00176 -0.00058 -0.00014 -0.00071 1.91722 A17 1.88107 -0.00132 0.00046 0.00046 0.00091 1.88198 A18 1.85844 -0.00000 0.00003 0.00015 0.00018 1.85862 A19 1.90403 -0.00002 0.00002 -0.00040 -0.00038 1.90365 A20 1.94362 -0.00000 -0.00000 0.00017 0.00016 1.94378 A21 1.93996 0.00008 -0.00002 0.00064 0.00062 1.94058 A22 1.89022 -0.00001 0.00001 -0.00029 -0.00028 1.88994 A23 1.89358 -0.00004 0.00000 -0.00036 -0.00036 1.89322 A24 1.89115 -0.00001 -0.00000 0.00021 0.00020 1.89135 A25 1.95433 0.00002 -0.00001 0.00017 0.00017 1.95450 A26 1.91082 0.00002 -0.00002 0.00029 0.00027 1.91109 A27 1.92783 -0.00002 0.00002 -0.00035 -0.00033 1.92750 A28 1.89087 0.00002 -0.00001 0.00052 0.00051 1.89138 A29 1.89067 -0.00004 0.00001 -0.00057 -0.00056 1.89010 A30 1.88775 -0.00000 0.00001 -0.00007 -0.00006 1.88769 D1 3.10894 -0.00088 0.00010 -0.00451 -0.00441 3.10453 D2 0.92978 0.00043 -0.00027 -0.00475 -0.00502 0.92476 D3 -1.08537 0.00041 -0.00034 -0.00441 -0.00474 -1.09011 D4 -1.09081 -0.00089 0.00011 -0.00473 -0.00461 -1.09543 D5 3.01322 0.00041 -0.00026 -0.00497 -0.00523 3.00799 D6 0.99806 0.00040 -0.00032 -0.00463 -0.00495 0.99311 D7 1.02861 -0.00088 0.00009 -0.00450 -0.00441 1.02420 D8 -1.15054 0.00043 -0.00028 -0.00474 -0.00503 -1.15557 D9 3.11749 0.00041 -0.00035 -0.00440 -0.00475 3.11274 D10 2.70526 0.00412 -0.00000 0.00000 0.00000 2.70526 D11 0.53580 0.00220 0.00064 0.00066 0.00130 0.53710 D12 -1.52281 0.00217 0.00063 0.00021 0.00084 -1.52197 D13 -1.38140 0.00199 0.00068 0.00013 0.00080 -1.38060 D14 2.73233 0.00007 0.00131 0.00078 0.00210 2.73443 D15 0.67372 0.00004 0.00131 0.00033 0.00164 0.67537 D16 0.60228 0.00198 0.00068 -0.00004 0.00064 0.60293 D17 -1.56717 0.00006 0.00132 0.00061 0.00194 -1.56523 D18 2.65741 0.00003 0.00132 0.00017 0.00148 2.65889 D19 -1.15759 -0.00069 0.00016 0.00091 0.00107 -1.15652 D20 0.92781 -0.00072 0.00018 0.00039 0.00058 0.92839 D21 3.03830 -0.00068 0.00016 0.00121 0.00137 3.03968 D22 1.04996 0.00026 -0.00016 0.00049 0.00034 1.05030 D23 3.13536 0.00023 -0.00014 -0.00002 -0.00016 3.13520 D24 -1.03733 0.00027 -0.00016 0.00080 0.00064 -1.03670 D25 3.06837 0.00046 -0.00017 0.00086 0.00069 3.06905 D26 -1.12942 0.00043 -0.00015 0.00034 0.00019 -1.12923 D27 0.98107 0.00047 -0.00017 0.00116 0.00099 0.98206 D28 -1.06242 0.00016 -0.00020 -0.00354 -0.00374 -1.06616 D29 1.03502 0.00021 -0.00023 -0.00258 -0.00281 1.03222 D30 3.11197 0.00021 -0.00022 -0.00269 -0.00291 3.10905 D31 3.04383 -0.00048 0.00003 -0.00253 -0.00249 3.04134 D32 -1.14191 -0.00042 0.00000 -0.00156 -0.00156 -1.14347 D33 0.93503 -0.00043 0.00001 -0.00167 -0.00166 0.93337 D34 1.01116 0.00018 -0.00023 -0.00308 -0.00331 1.00785 D35 3.10860 0.00023 -0.00026 -0.00212 -0.00237 3.10623 D36 -1.09764 0.00022 -0.00025 -0.00223 -0.00248 -1.10012 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008387 0.001800 NO RMS Displacement 0.001905 0.001200 NO Predicted change in Energy=-1.122318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713612 -0.710287 0.808669 2 6 0 0.360293 0.357325 1.036717 3 6 0 1.446704 0.042565 2.092392 4 6 0 2.727378 0.827372 1.799374 5 1 0 3.161104 0.467143 0.858579 6 1 0 2.524247 1.898292 1.696158 7 1 0 3.465086 0.691661 2.595515 8 1 0 -1.440398 -0.354238 0.070281 9 1 0 -0.287420 -1.643774 0.428362 10 1 0 -1.262832 -0.935922 1.729984 11 1 0 -0.099593 1.318810 1.285613 12 1 0 0.889158 0.512269 0.084556 13 6 0 1.768705 -1.448419 2.220758 14 1 0 0.897140 -2.029855 2.529127 15 1 0 2.116266 -1.832870 1.252953 16 1 0 2.563803 -1.605622 2.955419 17 17 0 0.809121 0.591207 3.755474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531364 0.000000 3 C 2.623299 1.547195 0.000000 4 C 3.896962 2.530945 1.530329 0.000000 5 H 4.049971 2.808618 2.154467 1.096804 0.000000 6 H 4.251595 2.737177 2.182160 1.094890 1.776320 7 H 4.756027 3.490182 2.179065 1.093833 1.777571 8 H 1.095539 2.163980 3.547076 4.664368 4.740244 9 H 1.094381 2.189526 2.935970 4.132220 4.066126 10 H 1.096072 2.188068 2.903508 4.363003 4.722197 11 H 2.172954 1.094485 2.161187 2.915000 3.397034 12 H 2.141928 1.100144 2.136091 2.533564 2.400602 13 C 2.949701 2.578040 1.530750 2.505164 2.731974 14 H 2.701066 2.866029 2.188078 3.470744 3.761817 15 H 3.076653 2.815520 2.161071 2.783689 2.556810 16 H 4.018907 3.519948 2.170080 2.698640 3.008299 17 Cl 3.563182 2.765463 1.863695 2.749874 3.733525 6 7 8 9 10 6 H 0.000000 7 H 1.774818 0.000000 8 H 4.841052 5.615558 0.000000 9 H 4.696702 4.922612 1.766489 0.000000 10 H 4.730315 5.074581 1.767626 1.773894 0.000000 11 H 2.718250 3.849168 2.464525 3.089832 2.575734 12 H 2.681761 3.601736 2.485532 2.480133 3.071767 13 C 3.470810 2.756464 4.014988 2.734684 3.113475 14 H 4.332627 3.742379 3.783874 2.442428 2.549665 15 H 3.779478 3.161494 4.029259 2.548218 3.528509 16 H 3.723536 2.493863 5.091524 3.810111 4.073490 17 Cl 2.981762 2.899956 4.419825 4.155384 3.275320 11 12 13 14 15 11 H 0.000000 12 H 1.752334 0.000000 13 C 3.467361 3.030059 0.000000 14 H 3.708552 3.526810 1.092147 0.000000 15 H 3.852815 2.893203 1.097837 1.775864 0.000000 16 H 4.293510 3.941035 1.093902 1.771853 1.774915 17 Cl 2.730454 3.672639 2.726945 2.895106 3.721208 16 17 16 H 0.000000 17 Cl 2.923192 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1544766 2.1853244 1.8376708 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.0556882572 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.67D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000433 -0.000150 -0.000369 Rot= 1.000000 -0.000026 0.000162 -0.000050 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368360261 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002773266 0.002066080 0.003480575 2 6 0.003510120 -0.001742584 -0.004114102 3 6 0.000866964 -0.003836080 -0.002043215 4 6 -0.001579015 0.003519148 0.002687022 5 1 0.000009262 0.000000578 -0.000010998 6 1 0.000003191 0.000004971 -0.000007571 7 1 0.000003280 0.000000854 -0.000005841 8 1 -0.000001641 0.000000656 -0.000002615 9 1 0.000000906 -0.000012191 0.000002219 10 1 0.000003247 -0.000007044 -0.000000138 11 1 -0.000004603 0.000001826 0.000009355 12 1 -0.000020440 -0.000011455 0.000009990 13 6 -0.000003487 0.000017103 -0.000021839 14 1 -0.000007210 -0.000004671 0.000003706 15 1 -0.000002111 0.000003608 0.000007528 16 1 -0.000001637 -0.000002207 0.000006210 17 17 -0.000003562 0.000001407 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114102 RMS 0.001386910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004183172 RMS 0.000803557 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 32 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-06 DEPred=-1.12D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.2810D+00 5.1898D-02 Trust test= 9.56D-01 RLast= 1.73D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00360 0.00414 0.00537 0.01627 0.03759 Eigenvalues --- 0.04395 0.05081 0.05356 0.05480 0.05548 Eigenvalues --- 0.05713 0.05751 0.06847 0.07726 0.08002 Eigenvalues --- 0.11821 0.13008 0.13410 0.13635 0.14280 Eigenvalues --- 0.14525 0.15391 0.16135 0.16432 0.16733 Eigenvalues --- 0.17790 0.18208 0.19854 0.25457 0.28573 Eigenvalues --- 0.29013 0.30331 0.33542 0.33678 0.33901 Eigenvalues --- 0.34051 0.34139 0.34273 0.34394 0.34541 Eigenvalues --- 0.34627 0.34773 0.34933 0.375851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.22814576D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98523 0.01477 Iteration 1 RMS(Cart)= 0.00015396 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89386 -0.00000 0.00000 0.00000 0.00000 2.89386 R2 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R3 2.06808 0.00001 -0.00000 0.00003 0.00002 2.06810 R4 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07127 R5 2.92378 -0.00002 -0.00001 -0.00006 -0.00007 2.92371 R6 2.06828 0.00001 -0.00000 0.00001 0.00001 2.06829 R7 2.07897 -0.00002 -0.00000 -0.00005 -0.00006 2.07891 R8 2.89190 -0.00001 0.00000 -0.00008 -0.00008 2.89183 R9 2.89270 -0.00002 -0.00000 -0.00006 -0.00006 2.89264 R10 3.52187 0.00000 0.00001 0.00010 0.00011 3.52198 R11 2.07266 0.00001 -0.00000 0.00005 0.00004 2.07270 R12 2.06904 0.00000 0.00000 0.00001 0.00001 2.06905 R13 2.06704 -0.00000 -0.00000 -0.00000 -0.00000 2.06704 R14 2.06386 0.00001 0.00000 0.00002 0.00002 2.06388 R15 2.07461 -0.00001 0.00000 -0.00002 -0.00002 2.07459 R16 2.06717 0.00000 -0.00000 0.00001 0.00001 2.06718 A1 1.91667 -0.00000 0.00001 -0.00001 -0.00000 1.91667 A2 1.95338 0.00000 -0.00000 0.00004 0.00003 1.95341 A3 1.94952 0.00000 -0.00000 0.00002 0.00002 1.94954 A4 1.87691 -0.00000 -0.00000 0.00001 0.00001 1.87692 A5 1.87656 0.00000 -0.00000 0.00002 0.00001 1.87657 A6 1.88772 -0.00001 0.00000 -0.00007 -0.00007 1.88766 A7 2.04003 -0.00003 -0.00001 -0.00006 -0.00006 2.03997 A8 1.93013 -0.00162 -0.00001 0.00001 0.00000 1.93013 A9 1.88223 0.00169 0.00001 -0.00011 -0.00010 1.88212 A10 1.89505 0.00009 0.00000 -0.00002 -0.00002 1.89502 A11 1.85629 -0.00001 0.00000 0.00013 0.00013 1.85642 A12 1.84948 -0.00003 0.00000 0.00008 0.00008 1.84956 A13 1.93120 -0.00051 0.00001 0.00013 0.00013 1.93133 A14 1.98568 -0.00009 -0.00000 -0.00005 -0.00005 1.98563 A15 1.88468 -0.00000 -0.00000 -0.00008 -0.00008 1.88460 A16 1.91722 0.00187 0.00001 0.00006 0.00007 1.91729 A17 1.88198 -0.00141 -0.00001 -0.00003 -0.00004 1.88194 A18 1.85862 0.00004 -0.00000 -0.00004 -0.00004 1.85858 A19 1.90365 0.00001 0.00001 0.00002 0.00002 1.90367 A20 1.94378 0.00001 -0.00000 0.00005 0.00005 1.94383 A21 1.94058 0.00001 -0.00001 0.00005 0.00005 1.94062 A22 1.88994 -0.00001 0.00000 -0.00007 -0.00007 1.88987 A23 1.89322 -0.00001 0.00001 -0.00008 -0.00007 1.89315 A24 1.89135 -0.00000 -0.00000 0.00002 0.00001 1.89136 A25 1.95450 -0.00000 -0.00000 -0.00001 -0.00002 1.95448 A26 1.91109 0.00000 -0.00000 0.00002 0.00002 1.91110 A27 1.92750 0.00000 0.00000 0.00001 0.00002 1.92752 A28 1.89138 0.00000 -0.00001 0.00002 0.00001 1.89139 A29 1.89010 -0.00000 0.00001 -0.00005 -0.00004 1.89006 A30 1.88769 0.00000 0.00000 0.00002 0.00002 1.88771 D1 3.10453 -0.00086 0.00007 -0.00014 -0.00008 3.10445 D2 0.92476 0.00046 0.00007 -0.00007 0.00000 0.92476 D3 -1.09011 0.00040 0.00007 -0.00010 -0.00003 -1.09015 D4 -1.09543 -0.00086 0.00007 -0.00012 -0.00005 -1.09548 D5 3.00799 0.00046 0.00008 -0.00004 0.00003 3.00802 D6 0.99311 0.00040 0.00007 -0.00008 -0.00000 0.99311 D7 1.02420 -0.00087 0.00007 -0.00017 -0.00010 1.02410 D8 -1.15557 0.00046 0.00007 -0.00009 -0.00002 -1.15559 D9 3.11274 0.00040 0.00007 -0.00013 -0.00006 3.11268 D10 2.70526 0.00418 -0.00000 0.00000 0.00000 2.70526 D11 0.53710 0.00217 -0.00002 -0.00014 -0.00016 0.53693 D12 -1.52197 0.00218 -0.00001 -0.00001 -0.00002 -1.52199 D13 -1.38060 0.00202 -0.00001 -0.00005 -0.00006 -1.38066 D14 2.73443 0.00001 -0.00003 -0.00020 -0.00023 2.73420 D15 0.67537 0.00002 -0.00002 -0.00007 -0.00009 0.67528 D16 0.60293 0.00203 -0.00001 0.00009 0.00008 0.60301 D17 -1.56523 0.00001 -0.00003 -0.00006 -0.00009 -1.56532 D18 2.65889 0.00003 -0.00002 0.00007 0.00005 2.65894 D19 -1.15652 -0.00067 -0.00002 -0.00009 -0.00010 -1.15662 D20 0.92839 -0.00067 -0.00001 -0.00013 -0.00014 0.92825 D21 3.03968 -0.00067 -0.00002 -0.00004 -0.00006 3.03962 D22 1.05030 0.00021 -0.00000 -0.00001 -0.00001 1.05028 D23 3.13520 0.00021 0.00000 -0.00006 -0.00005 3.13515 D24 -1.03670 0.00021 -0.00001 0.00004 0.00003 -1.03667 D25 3.06905 0.00046 -0.00001 -0.00004 -0.00005 3.06900 D26 -1.12923 0.00046 -0.00000 -0.00009 -0.00009 -1.12932 D27 0.98206 0.00046 -0.00001 0.00000 -0.00001 0.98205 D28 -1.06616 0.00025 0.00006 0.00021 0.00027 -1.06589 D29 1.03222 0.00025 0.00004 0.00024 0.00028 1.03250 D30 3.10905 0.00025 0.00004 0.00028 0.00032 3.10938 D31 3.04134 -0.00047 0.00004 0.00003 0.00007 3.04141 D32 -1.14347 -0.00047 0.00002 0.00006 0.00008 -1.14339 D33 0.93337 -0.00047 0.00002 0.00010 0.00012 0.93350 D34 1.00785 0.00022 0.00005 0.00006 0.00011 1.00796 D35 3.10623 0.00022 0.00004 0.00009 0.00012 3.10635 D36 -1.10012 0.00022 0.00004 0.00013 0.00017 -1.09995 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-5.249382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5472 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5308 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8637 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0921 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.8172 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9203 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6993 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5389 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5188 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1586 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8849 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.5881 -DE/DX = -0.0016 ! ! A9 A(1,2,12) 107.8436 -DE/DX = 0.0017 ! ! A10 A(3,2,11) 108.5782 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.3577 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.9672 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6496 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 113.7708 -DE/DX = -0.0001 ! ! A15 A(2,3,17) 107.9844 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.8483 -DE/DX = 0.0019 ! ! A17 A(4,3,17) 107.8297 -DE/DX = -0.0014 ! ! A18 A(13,3,17) 106.4913 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0709 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3706 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1868 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2853 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4737 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3663 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.9845 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.4973 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.4377 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3681 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.295 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1566 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.8763 -DE/DX = -0.0009 ! ! D2 D(8,1,2,11) 52.9848 -DE/DX = 0.0005 ! ! D3 D(8,1,2,12) -62.4589 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -62.7634 -DE/DX = -0.0009 ! ! D5 D(9,1,2,11) 172.3451 -DE/DX = 0.0005 ! ! D6 D(9,1,2,12) 56.9013 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 58.6821 -DE/DX = -0.0009 ! ! D8 D(10,1,2,11) -66.2094 -DE/DX = 0.0005 ! ! D9 D(10,1,2,12) 178.3468 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 154.9998 -DE/DX = 0.0042 ! ! D11 D(1,2,3,13) 30.7733 -DE/DX = 0.0022 ! ! D12 D(1,2,3,17) -87.2022 -DE/DX = 0.0022 ! ! D13 D(11,2,3,4) -79.1023 -DE/DX = 0.002 ! ! D14 D(11,2,3,13) 156.6713 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 38.6957 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 34.5451 -DE/DX = 0.002 ! ! D17 D(12,2,3,13) -89.6813 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 152.3432 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -66.2635 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) 53.1928 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 174.1606 -DE/DX = -0.0007 ! ! D22 D(13,3,4,5) 60.1777 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.6339 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.3983 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 175.8438 -DE/DX = 0.0005 ! ! D26 D(17,3,4,6) -64.6999 -DE/DX = 0.0005 ! ! D27 D(17,3,4,7) 56.2679 -DE/DX = 0.0005 ! ! D28 D(2,3,13,14) -61.0866 -DE/DX = 0.0003 ! ! D29 D(2,3,13,15) 59.1416 -DE/DX = 0.0003 ! ! D30 D(2,3,13,16) 178.1357 -DE/DX = 0.0003 ! ! D31 D(4,3,13,14) 174.2559 -DE/DX = -0.0005 ! ! D32 D(4,3,13,15) -65.5159 -DE/DX = -0.0005 ! ! D33 D(4,3,13,16) 53.4782 -DE/DX = -0.0005 ! ! D34 D(17,3,13,14) 57.7457 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 177.9739 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -63.0321 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01129203 RMS(Int)= 0.00788578 Iteration 2 RMS(Cart)= 0.00009993 RMS(Int)= 0.00788556 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00788556 Iteration 1 RMS(Cart)= 0.00756785 RMS(Int)= 0.00527950 Iteration 2 RMS(Cart)= 0.00507179 RMS(Int)= 0.00583404 Iteration 3 RMS(Cart)= 0.00339824 RMS(Int)= 0.00671246 Iteration 4 RMS(Cart)= 0.00227658 RMS(Int)= 0.00745179 Iteration 5 RMS(Cart)= 0.00152500 RMS(Int)= 0.00799555 Iteration 6 RMS(Cart)= 0.00102148 RMS(Int)= 0.00837711 Iteration 7 RMS(Cart)= 0.00068418 RMS(Int)= 0.00863937 Iteration 8 RMS(Cart)= 0.00045825 RMS(Int)= 0.00881774 Iteration 9 RMS(Cart)= 0.00030692 RMS(Int)= 0.00893835 Iteration 10 RMS(Cart)= 0.00020556 RMS(Int)= 0.00901961 Iteration 11 RMS(Cart)= 0.00013767 RMS(Int)= 0.00907426 Iteration 12 RMS(Cart)= 0.00009221 RMS(Int)= 0.00911095 Iteration 13 RMS(Cart)= 0.00006175 RMS(Int)= 0.00913556 Iteration 14 RMS(Cart)= 0.00004136 RMS(Int)= 0.00915207 Iteration 15 RMS(Cart)= 0.00002770 RMS(Int)= 0.00916313 Iteration 16 RMS(Cart)= 0.00001855 RMS(Int)= 0.00917054 Iteration 17 RMS(Cart)= 0.00001242 RMS(Int)= 0.00917551 Iteration 18 RMS(Cart)= 0.00000832 RMS(Int)= 0.00917883 Iteration 19 RMS(Cart)= 0.00000557 RMS(Int)= 0.00918106 Iteration 20 RMS(Cart)= 0.00000373 RMS(Int)= 0.00918256 Iteration 21 RMS(Cart)= 0.00000250 RMS(Int)= 0.00918355 Iteration 22 RMS(Cart)= 0.00000167 RMS(Int)= 0.00918422 Iteration 23 RMS(Cart)= 0.00000112 RMS(Int)= 0.00918467 Iteration 24 RMS(Cart)= 0.00000075 RMS(Int)= 0.00918497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726451 -0.699832 0.823925 2 6 0 0.385128 0.336772 1.011754 3 6 0 1.462449 0.020938 2.076339 4 6 0 2.720529 0.850653 1.810108 5 1 0 3.179648 0.514668 0.872311 6 1 0 2.483518 1.915348 1.714412 7 1 0 3.450783 0.731191 2.615689 8 1 0 -1.452298 -0.336840 0.087989 9 1 0 -0.336752 -1.655357 0.459250 10 1 0 -1.268837 -0.886307 1.758040 11 1 0 -0.073122 1.301179 1.252268 12 1 0 0.922057 0.485255 0.063112 13 6 0 1.774828 -1.471551 2.210506 14 1 0 0.896409 -2.047893 2.508896 15 1 0 2.132165 -1.859139 1.247532 16 1 0 2.559974 -1.632073 2.955103 17 17 0 0.815120 0.578644 3.732697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531481 0.000000 3 C 2.622848 1.547163 0.000000 4 C 3.906178 2.521020 1.530383 0.000000 5 H 4.090839 2.803647 2.154582 1.096877 0.000000 6 H 4.235095 2.718248 2.182284 1.094946 1.776411 7 H 4.765242 3.482301 2.179182 1.093848 1.777573 8 H 1.095546 2.164076 3.546447 4.667796 4.774427 9 H 1.094478 2.189737 2.943139 4.177543 4.152674 10 H 1.096141 2.188256 2.895571 4.351412 4.747238 11 H 2.148106 1.094496 2.162426 2.884207 3.368009 12 H 2.168144 1.100119 2.135579 2.533775 2.398414 13 C 2.962187 2.576491 1.530720 2.539154 2.776572 14 H 2.700013 2.861725 2.188051 3.495323 3.802408 15 H 3.113699 2.815982 2.161048 2.829422 2.621635 16 H 4.026360 3.518936 2.170077 2.738744 3.054590 17 Cl 3.531557 2.765308 1.863758 2.720464 3.711724 6 7 8 9 10 6 H 0.000000 7 H 1.774861 0.000000 8 H 4.817494 5.618733 0.000000 9 H 4.720094 4.969031 1.766569 0.000000 10 H 4.683091 5.062280 1.767666 1.774000 0.000000 11 H 2.669680 3.821219 2.437371 3.072374 2.543743 12 H 2.685166 3.601471 2.512771 2.514706 3.090951 13 C 3.495631 2.797333 4.025790 2.749446 3.132273 14 H 4.342511 3.776181 3.782185 2.424010 2.569311 15 H 3.819447 3.212540 4.063288 2.599706 3.574051 16 H 3.758904 2.548286 5.098656 3.823721 4.080309 17 Cl 2.940035 2.866653 4.388985 4.127108 3.223077 11 12 13 14 15 11 H 0.000000 12 H 1.752200 0.000000 13 C 3.467156 3.027807 0.000000 14 H 3.706128 3.521273 1.092165 0.000000 15 H 3.853689 2.891954 1.097831 1.775883 0.000000 16 H 4.293810 3.940744 1.093913 1.771850 1.774930 17 Cl 2.731951 3.672331 2.727893 2.898791 3.722020 16 17 16 H 0.000000 17 Cl 2.921718 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1505786 2.1908476 1.8533850 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.3250622992 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.77D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005707 -0.008170 -0.015159 Rot= 1.000000 -0.000504 -0.000221 -0.000167 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368921949 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303090 0.000389525 0.000410827 2 6 -0.000239949 -0.000381239 -0.000303614 3 6 -0.002047848 0.001018362 -0.000940093 4 6 0.000694382 -0.001166850 0.000984679 5 1 0.000561304 0.000115868 -0.000272723 6 1 -0.000533024 -0.000597218 0.000150539 7 1 0.000139713 -0.000071737 -0.000134443 8 1 0.000010381 -0.000089743 -0.000047357 9 1 -0.000407241 -0.000423928 -0.000116311 10 1 0.000578702 0.000466936 0.000097567 11 1 0.002283851 0.001508027 0.000230764 12 1 -0.001604967 -0.002171963 -0.000742455 13 6 0.002861636 0.001921887 -0.000743292 14 1 -0.000074025 0.000580486 -0.000049817 15 1 0.000029236 -0.000037019 -0.000153800 16 1 0.000129723 -0.000102921 -0.000003960 17 17 -0.002078785 -0.000958474 0.001633490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861636 RMS 0.000968179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003147351 RMS 0.000896027 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 33 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00360 0.00414 0.00537 0.01624 0.03716 Eigenvalues --- 0.04417 0.05081 0.05357 0.05478 0.05548 Eigenvalues --- 0.05712 0.05751 0.06910 0.07712 0.07990 Eigenvalues --- 0.11842 0.13010 0.13415 0.13586 0.14277 Eigenvalues --- 0.14533 0.15374 0.16135 0.16428 0.16731 Eigenvalues --- 0.17784 0.18186 0.19897 0.25447 0.28565 Eigenvalues --- 0.29006 0.30331 0.33553 0.33679 0.33905 Eigenvalues --- 0.34051 0.34140 0.34273 0.34394 0.34543 Eigenvalues --- 0.34627 0.34773 0.34934 0.376671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.53534720D-04 EMin= 3.59671104D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02722306 RMS(Int)= 0.00047490 Iteration 2 RMS(Cart)= 0.00049277 RMS(Int)= 0.00010842 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010842 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89408 -0.00019 0.00000 -0.00078 -0.00078 2.89330 R2 2.07028 -0.00000 0.00000 -0.00003 -0.00003 2.07025 R3 2.06826 0.00026 0.00000 0.00014 0.00014 2.06840 R4 2.07141 -0.00028 0.00000 -0.00031 -0.00031 2.07110 R5 2.92371 -0.00004 0.00000 -0.00596 -0.00596 2.91776 R6 2.06830 0.00042 0.00000 0.00084 0.00084 2.06914 R7 2.07892 -0.00044 0.00000 0.00003 0.00003 2.07895 R8 2.89200 -0.00035 0.00000 -0.00120 -0.00120 2.89081 R9 2.89264 -0.00178 0.00000 -0.00124 -0.00124 2.89141 R10 3.52199 0.00189 0.00000 0.00127 0.00127 3.52326 R11 2.07280 0.00043 0.00000 0.00039 0.00039 2.07319 R12 2.06915 -0.00048 0.00000 -0.00020 -0.00020 2.06894 R13 2.06707 0.00000 0.00000 -0.00005 -0.00005 2.06702 R14 2.06389 -0.00026 0.00000 0.00008 0.00008 2.06398 R15 2.07460 0.00016 0.00000 0.00008 0.00008 2.07468 R16 2.06720 0.00011 0.00000 0.00011 0.00011 2.06731 A1 1.91666 0.00014 0.00000 0.00148 0.00148 1.91814 A2 1.95343 0.00097 0.00000 0.00016 0.00016 1.95359 A3 1.94957 -0.00120 0.00000 -0.00280 -0.00281 1.94676 A4 1.87690 -0.00037 0.00000 -0.00016 -0.00016 1.87675 A5 1.87653 0.00038 0.00000 0.00140 0.00140 1.87793 A6 1.88768 0.00008 0.00000 0.00004 0.00004 1.88772 A7 2.03938 -0.00017 0.00000 -0.00211 -0.00233 2.03705 A8 1.89597 0.00122 0.00000 0.03307 0.03316 1.92913 A9 1.91755 -0.00107 0.00000 -0.03060 -0.03058 1.88697 A10 1.89674 -0.00154 0.00000 -0.00469 -0.00489 1.89185 A11 1.85568 0.00150 0.00000 0.00139 0.00109 1.85677 A12 1.84929 0.00006 0.00000 0.00259 0.00286 1.85215 A13 1.91989 0.00162 0.00000 0.01233 0.01202 1.93191 A14 1.98390 0.00144 0.00000 -0.00071 -0.00075 1.98315 A15 1.88450 -0.00144 0.00000 -0.00245 -0.00272 1.88178 A16 1.95639 -0.00315 0.00000 -0.03443 -0.03433 1.92206 A17 1.85240 0.00120 0.00000 0.02739 0.02733 1.87973 A18 1.85954 0.00032 0.00000 0.00078 0.00104 1.86058 A19 1.90367 0.00080 0.00000 0.00118 0.00118 1.90484 A20 1.94383 -0.00111 0.00000 0.00007 0.00007 1.94390 A21 1.94066 0.00022 0.00000 0.00006 0.00006 1.94072 A22 1.88991 0.00012 0.00000 -0.00038 -0.00038 1.88954 A23 1.89311 -0.00039 0.00000 -0.00119 -0.00119 1.89193 A24 1.89133 0.00036 0.00000 0.00019 0.00019 1.89152 A25 1.95448 -0.00081 0.00000 -0.00061 -0.00061 1.95387 A26 1.91110 0.00007 0.00000 -0.00090 -0.00090 1.91020 A27 1.92752 0.00030 0.00000 0.00117 0.00117 1.92869 A28 1.89140 0.00029 0.00000 0.00023 0.00023 1.89162 A29 1.89006 0.00025 0.00000 -0.00052 -0.00052 1.88954 A30 1.88771 -0.00007 0.00000 0.00066 0.00066 1.88837 D1 3.08652 -0.00088 0.00000 0.00303 0.00301 3.08953 D2 0.93408 0.00030 0.00000 -0.01650 -0.01665 0.91743 D3 -1.08154 0.00013 0.00000 -0.02145 -0.02128 -1.10282 D4 -1.11343 -0.00063 0.00000 0.00393 0.00391 -1.10952 D5 3.01732 0.00055 0.00000 -0.01561 -0.01575 3.00157 D6 1.00170 0.00038 0.00000 -0.02055 -0.02039 0.98132 D7 1.00621 -0.00069 0.00000 0.00209 0.00207 1.00828 D8 -1.14623 0.00050 0.00000 -0.01744 -0.01759 -1.16382 D9 3.12134 0.00033 0.00000 -0.02239 -0.02222 3.09911 D10 2.79252 0.00007 0.00000 0.00000 0.00000 2.79252 D11 0.58252 0.00185 0.00000 0.03668 0.03676 0.61928 D12 -1.47649 0.00155 0.00000 0.03778 0.03773 -1.43876 D13 -1.33862 0.00030 0.00000 0.03893 0.03888 -1.29974 D14 2.73456 0.00208 0.00000 0.07561 0.07564 2.81020 D15 0.67555 0.00179 0.00000 0.07671 0.07661 0.75216 D16 0.64517 0.00040 0.00000 0.04042 0.04044 0.68561 D17 -1.56483 0.00218 0.00000 0.07710 0.07719 -1.48763 D18 2.65935 0.00188 0.00000 0.07820 0.07817 2.73751 D19 -1.17052 -0.00025 0.00000 0.01150 0.01162 -1.15890 D20 0.91440 -0.00026 0.00000 0.01184 0.01196 0.92636 D21 3.02575 -0.00041 0.00000 0.01218 0.01229 3.03804 D22 1.05486 0.00051 0.00000 -0.00622 -0.00612 1.04874 D23 3.13978 0.00050 0.00000 -0.00588 -0.00579 3.13399 D24 -1.03206 0.00035 0.00000 -0.00554 -0.00545 -1.03751 D25 3.07829 -0.00003 0.00000 -0.00695 -0.00716 3.07113 D26 -1.11998 -0.00004 0.00000 -0.00661 -0.00682 -1.12680 D27 0.99137 -0.00019 0.00000 -0.00627 -0.00648 0.98488 D28 -1.06079 0.00050 0.00000 -0.01030 -0.01019 -1.07099 D29 1.03760 0.00039 0.00000 -0.01101 -0.01090 1.02669 D30 3.11448 0.00053 0.00000 -0.01004 -0.00993 3.10455 D31 3.03167 -0.00026 0.00000 0.00202 0.00199 3.03366 D32 -1.15312 -0.00037 0.00000 0.00131 0.00128 -1.15185 D33 0.92375 -0.00023 0.00000 0.00229 0.00225 0.92601 D34 1.01257 -0.00023 0.00000 -0.01323 -0.01331 0.99926 D35 3.11096 -0.00035 0.00000 -0.01394 -0.01401 3.09694 D36 -1.09535 -0.00021 0.00000 -0.01296 -0.01304 -1.10839 Item Value Threshold Converged? Maximum Force 0.003178 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.102838 0.001800 NO RMS Displacement 0.027259 0.001200 NO Predicted change in Energy=-4.946250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736519 -0.695672 0.835682 2 6 0 0.378520 0.338883 1.010500 3 6 0 1.449354 0.031327 2.079467 4 6 0 2.720029 0.842848 1.820723 5 1 0 3.180030 0.502218 0.884794 6 1 0 2.498971 1.910903 1.725523 7 1 0 3.444719 0.711445 2.629429 8 1 0 -1.459219 -0.342934 0.091728 9 1 0 -0.349691 -1.658982 0.488637 10 1 0 -1.280308 -0.863392 1.772340 11 1 0 -0.043940 1.327291 1.218992 12 1 0 0.912974 0.430836 0.053317 13 6 0 1.789243 -1.455890 2.196787 14 1 0 0.921334 -2.051212 2.488756 15 1 0 2.152666 -1.825229 1.228886 16 1 0 2.577236 -1.611478 2.939507 17 17 0 0.769750 0.554693 3.734862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531070 0.000000 3 C 2.617932 1.544010 0.000000 4 C 3.909613 2.528460 1.529749 0.000000 5 H 4.095937 2.809081 2.155046 1.097083 0.000000 6 H 4.249051 2.734742 2.181691 1.094838 1.776249 7 H 4.762379 3.487307 2.178646 1.093822 1.776960 8 H 1.095531 2.164786 3.542735 4.675641 4.781826 9 H 1.094551 2.189542 2.936741 4.178132 4.157722 10 H 1.095978 2.185767 2.888928 4.349287 4.748394 11 H 2.172319 1.094939 2.156355 2.869894 3.344610 12 H 2.145213 1.100134 2.133681 2.561041 2.415780 13 C 2.968167 2.572670 1.530067 2.508382 2.736750 14 H 2.705295 2.862244 2.187073 3.472341 3.767546 15 H 3.126963 2.806897 2.159847 2.791201 2.567272 16 H 4.030602 3.515584 2.170391 2.701071 3.008806 17 Cl 3.498214 2.760758 1.864431 2.747826 3.732973 6 7 8 9 10 6 H 0.000000 7 H 1.774876 0.000000 8 H 4.839042 5.621410 0.000000 9 H 4.731684 4.959784 1.766514 0.000000 10 H 4.688481 5.053770 1.768430 1.773952 0.000000 11 H 2.657738 3.813048 2.462395 3.089454 2.575635 12 H 2.739025 3.622820 2.495495 2.480154 3.072549 13 C 3.472908 2.761361 4.027711 2.744825 3.154894 14 H 4.332414 3.744266 3.785630 2.402046 2.602191 15 H 3.784872 3.172638 4.066453 2.614842 3.606354 16 H 3.726533 2.498929 5.100198 3.817843 4.099093 17 Cl 2.977742 2.898622 4.364226 4.085521 3.172569 11 12 13 14 15 11 H 0.000000 12 H 1.754456 0.000000 13 C 3.473146 2.986980 0.000000 14 H 3.736086 3.477355 1.092209 0.000000 15 H 3.842338 2.829952 1.097871 1.776097 0.000000 16 H 4.297336 3.907801 1.093971 1.771596 1.775436 17 Cl 2.754741 3.686411 2.729008 2.892490 3.722419 16 17 16 H 0.000000 17 Cl 2.931193 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1133104 2.2260977 1.8511160 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4374845554 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.76D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004378 0.007868 -0.007497 Rot= 0.999989 -0.003081 0.002640 -0.002336 Ang= -0.54 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.369403940 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002437211 0.001990687 0.002949676 2 6 0.002732979 -0.001809624 -0.003393394 3 6 0.000753258 -0.003201124 -0.001579555 4 6 -0.001237179 0.003067851 0.002132027 5 1 -0.000082619 0.000009690 0.000052222 6 1 -0.000032359 -0.000017408 0.000045480 7 1 -0.000049082 -0.000010998 0.000031867 8 1 0.000003915 -0.000020689 0.000013455 9 1 0.000007526 0.000065752 -0.000028491 10 1 -0.000003016 0.000026999 -0.000029791 11 1 0.000008743 -0.000005307 -0.000155838 12 1 0.000092157 0.000031328 -0.000063918 13 6 0.000101499 -0.000103294 0.000124107 14 1 0.000054290 0.000013187 -0.000026476 15 1 0.000009429 -0.000025622 -0.000035421 16 1 0.000012779 -0.000005787 -0.000039823 17 17 0.000064890 -0.000005642 0.000003873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393394 RMS 0.001169633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003647209 RMS 0.000703242 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 33 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.82D-04 DEPred=-4.95D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.2810D+00 5.8144D-01 Trust test= 9.74D-01 RLast= 1.94D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00414 0.00537 0.01641 0.03760 Eigenvalues --- 0.04405 0.05085 0.05364 0.05479 0.05547 Eigenvalues --- 0.05710 0.05751 0.06922 0.07703 0.07996 Eigenvalues --- 0.11903 0.13000 0.13418 0.13604 0.14281 Eigenvalues --- 0.14564 0.15384 0.16146 0.16423 0.16740 Eigenvalues --- 0.17783 0.18177 0.19879 0.25450 0.28611 Eigenvalues --- 0.29012 0.30339 0.33544 0.33682 0.33906 Eigenvalues --- 0.34053 0.34140 0.34273 0.34394 0.34541 Eigenvalues --- 0.34632 0.34773 0.34941 0.375281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.48841488D-06 EMin= 3.61284985D-03 Quartic linear search produced a step of 0.00810. Iteration 1 RMS(Cart)= 0.00141137 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89330 0.00004 -0.00001 0.00008 0.00007 2.89338 R2 2.07025 -0.00002 -0.00000 -0.00004 -0.00004 2.07022 R3 2.06840 -0.00005 0.00000 -0.00012 -0.00012 2.06828 R4 2.07110 -0.00003 -0.00000 -0.00007 -0.00007 2.07103 R5 2.91776 0.00027 -0.00005 0.00082 0.00077 2.91853 R6 2.06914 -0.00004 0.00001 -0.00008 -0.00008 2.06906 R7 2.07895 0.00010 0.00000 0.00031 0.00031 2.07926 R8 2.89081 0.00007 -0.00001 0.00071 0.00070 2.89151 R9 2.89141 0.00016 -0.00001 0.00068 0.00067 2.89208 R10 3.52326 -0.00002 0.00001 -0.00128 -0.00127 3.52200 R11 2.07319 -0.00008 0.00000 -0.00030 -0.00030 2.07289 R12 2.06894 -0.00001 -0.00000 -0.00002 -0.00002 2.06893 R13 2.06702 -0.00001 -0.00000 -0.00006 -0.00006 2.06696 R14 2.06398 -0.00006 0.00000 -0.00009 -0.00009 2.06388 R15 2.07468 0.00004 0.00000 0.00009 0.00009 2.07477 R16 2.06731 -0.00002 0.00000 -0.00004 -0.00004 2.06727 A1 1.91814 0.00002 0.00001 0.00013 0.00014 1.91828 A2 1.95359 -0.00005 0.00000 -0.00049 -0.00049 1.95310 A3 1.94676 0.00001 -0.00002 0.00024 0.00022 1.94698 A4 1.87675 -0.00001 -0.00000 -0.00014 -0.00014 1.87660 A5 1.87793 -0.00002 0.00001 -0.00008 -0.00007 1.87786 A6 1.88772 0.00004 0.00000 0.00035 0.00035 1.88807 A7 2.03705 0.00011 -0.00002 0.00027 0.00025 2.03730 A8 1.92913 -0.00151 0.00027 0.00005 0.00032 1.92945 A9 1.88697 0.00150 -0.00025 0.00019 -0.00006 1.88692 A10 1.89185 0.00013 -0.00004 0.00110 0.00105 1.89291 A11 1.85677 -0.00013 0.00001 -0.00095 -0.00094 1.85583 A12 1.85215 -0.00004 0.00002 -0.00083 -0.00081 1.85134 A13 1.93191 -0.00058 0.00010 -0.00114 -0.00104 1.93086 A14 1.98315 0.00007 -0.00001 0.00015 0.00014 1.98329 A15 1.88178 0.00005 -0.00002 0.00107 0.00105 1.88282 A16 1.92206 0.00157 -0.00028 -0.00075 -0.00102 1.92104 A17 1.87973 -0.00121 0.00022 0.00017 0.00039 1.88011 A18 1.86058 0.00001 0.00001 0.00062 0.00063 1.86121 A19 1.90484 -0.00004 0.00001 -0.00022 -0.00021 1.90464 A20 1.94390 -0.00004 0.00000 -0.00034 -0.00034 1.94356 A21 1.94072 -0.00006 0.00000 -0.00052 -0.00052 1.94020 A22 1.88954 0.00005 -0.00000 0.00037 0.00037 1.88990 A23 1.89193 0.00007 -0.00001 0.00077 0.00076 1.89268 A24 1.89152 0.00003 0.00000 -0.00000 -0.00000 1.89152 A25 1.95387 0.00003 -0.00000 0.00025 0.00024 1.95411 A26 1.91020 0.00000 -0.00001 -0.00012 -0.00013 1.91007 A27 1.92869 0.00001 0.00001 0.00013 0.00014 1.92884 A28 1.89162 -0.00002 0.00000 -0.00026 -0.00026 1.89137 A29 1.88954 -0.00000 -0.00000 0.00015 0.00015 1.88968 A30 1.88837 -0.00002 0.00001 -0.00017 -0.00016 1.88821 D1 3.08953 -0.00070 0.00002 -0.00008 -0.00005 3.08948 D2 0.91743 0.00035 -0.00013 -0.00185 -0.00198 0.91545 D3 -1.10282 0.00036 -0.00017 -0.00098 -0.00116 -1.10398 D4 -1.10952 -0.00072 0.00003 -0.00048 -0.00045 -1.10997 D5 3.00157 0.00033 -0.00013 -0.00226 -0.00238 2.99918 D6 0.98132 0.00034 -0.00017 -0.00139 -0.00156 0.97976 D7 1.00828 -0.00070 0.00002 -0.00021 -0.00019 1.00808 D8 -1.16382 0.00035 -0.00014 -0.00198 -0.00213 -1.16595 D9 3.09911 0.00036 -0.00018 -0.00112 -0.00130 3.09782 D10 2.79252 0.00365 0.00000 0.00000 0.00000 2.79252 D11 0.61928 0.00197 0.00030 0.00178 0.00208 0.62136 D12 -1.43876 0.00189 0.00031 0.00020 0.00051 -1.43825 D13 -1.29974 0.00179 0.00031 0.00122 0.00153 -1.29821 D14 2.81020 0.00011 0.00061 0.00300 0.00361 2.81381 D15 0.75216 0.00003 0.00062 0.00142 0.00204 0.75420 D16 0.68561 0.00173 0.00033 0.00030 0.00063 0.68624 D17 -1.48763 0.00006 0.00062 0.00208 0.00271 -1.48493 D18 2.73751 -0.00002 0.00063 0.00050 0.00113 2.73865 D19 -1.15890 -0.00059 0.00009 0.00247 0.00256 -1.15633 D20 0.92636 -0.00058 0.00010 0.00258 0.00267 0.92903 D21 3.03804 -0.00061 0.00010 0.00198 0.00208 3.04012 D22 1.04874 0.00023 -0.00005 0.00127 0.00122 1.04996 D23 3.13399 0.00024 -0.00005 0.00138 0.00134 3.13533 D24 -1.03751 0.00021 -0.00004 0.00079 0.00074 -1.03677 D25 3.07113 0.00039 -0.00006 0.00171 0.00165 3.07278 D26 -1.12680 0.00040 -0.00006 0.00182 0.00176 -1.12504 D27 0.98488 0.00037 -0.00005 0.00122 0.00117 0.98605 D28 -1.07099 0.00014 -0.00008 -0.00183 -0.00191 -1.07290 D29 1.02669 0.00013 -0.00009 -0.00208 -0.00217 1.02453 D30 3.10455 0.00012 -0.00008 -0.00228 -0.00236 3.10219 D31 3.03366 -0.00038 0.00002 0.00015 0.00017 3.03383 D32 -1.15185 -0.00038 0.00001 -0.00010 -0.00009 -1.15193 D33 0.92601 -0.00040 0.00002 -0.00030 -0.00028 0.92573 D34 0.99926 0.00025 -0.00011 -0.00001 -0.00011 0.99915 D35 3.09694 0.00024 -0.00011 -0.00025 -0.00037 3.09657 D36 -1.10839 0.00022 -0.00011 -0.00045 -0.00056 -1.10895 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005046 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-1.287723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737261 -0.695162 0.835490 2 6 0 0.378392 0.338742 1.010576 3 6 0 1.448713 0.031257 2.080667 4 6 0 2.719584 0.842811 1.820800 5 1 0 3.177795 0.502945 0.883900 6 1 0 2.498417 1.910982 1.727280 7 1 0 3.444890 0.710300 2.628727 8 1 0 -1.459284 -0.342422 0.090906 9 1 0 -0.350429 -1.658526 0.488804 10 1 0 -1.281833 -0.862322 1.771752 11 1 0 -0.043251 1.328030 1.216322 12 1 0 0.914360 0.428966 0.053886 13 6 0 1.790084 -1.456038 2.197353 14 1 0 0.923126 -2.052385 2.489873 15 1 0 2.152776 -1.824763 1.228887 16 1 0 2.579128 -1.611226 2.939010 17 17 0 0.769941 0.554468 3.735697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531109 0.000000 3 C 2.618517 1.544419 0.000000 4 C 3.909728 2.528188 1.530119 0.000000 5 H 4.094565 2.807075 2.155102 1.096927 0.000000 6 H 4.249340 2.734979 2.181772 1.094829 1.776348 7 H 4.762500 3.487102 2.178575 1.093789 1.777290 8 H 1.095512 2.164909 3.543336 4.675495 4.779748 9 H 1.094487 2.189180 2.937058 4.178024 4.156492 10 H 1.095942 2.185930 2.889601 4.349854 4.747686 11 H 2.172553 1.094899 2.157468 2.869510 3.341617 12 H 2.145325 1.100299 2.133436 2.559705 2.411957 13 C 2.970030 2.573432 1.530423 2.508080 2.736515 14 H 2.708491 2.864009 2.187523 3.472331 3.767279 15 H 3.127790 2.806574 2.160103 2.790624 2.566691 16 H 4.032668 3.516316 2.170792 2.700447 3.008587 17 Cl 3.499205 2.761546 1.863761 2.747923 3.732715 6 7 8 9 10 6 H 0.000000 7 H 1.774839 0.000000 8 H 4.839313 5.621359 0.000000 9 H 4.731928 4.959340 1.766355 0.000000 10 H 4.688655 5.054647 1.768340 1.774094 0.000000 11 H 2.657252 3.813608 2.462138 3.089201 2.576865 12 H 2.739682 3.621124 2.496116 2.479207 3.072743 13 C 3.472683 2.759979 4.029349 2.746259 3.157580 14 H 4.332594 3.743127 3.788785 2.404443 2.606491 15 H 3.784660 3.171065 4.066855 2.615606 3.607982 16 H 3.725687 2.497058 5.101993 3.819431 4.102484 17 Cl 2.976827 2.899141 4.365587 4.085938 3.173980 11 12 13 14 15 11 H 0.000000 12 H 1.754021 0.000000 13 C 3.474848 2.985730 0.000000 14 H 3.739388 3.477242 1.092160 0.000000 15 H 3.842238 2.827294 1.097921 1.775933 0.000000 16 H 4.299273 3.906120 1.093951 1.771635 1.775358 17 Cl 2.758066 3.686779 2.729345 2.893307 3.722508 16 17 16 H 0.000000 17 Cl 2.932251 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1129393 2.2251847 1.8505655 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4081316826 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.76D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000345 0.000314 0.000839 Rot= 1.000000 -0.000055 -0.000032 -0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369405209 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002376076 0.002038344 0.002945589 2 6 0.002900310 -0.001920338 -0.003428046 3 6 0.000931115 -0.003200393 -0.001900052 4 6 -0.001474009 0.003061386 0.002329080 5 1 -0.000002561 -0.000003818 0.000017819 6 1 -0.000005994 -0.000006599 0.000015178 7 1 0.000012396 0.000000224 0.000009524 8 1 0.000001698 -0.000001656 0.000002558 9 1 -0.000003426 0.000000317 -0.000003104 10 1 0.000004703 0.000012216 -0.000004167 11 1 0.000006678 -0.000002317 0.000003616 12 1 0.000008593 -0.000008008 -0.000003581 13 6 -0.000016403 0.000002609 0.000015758 14 1 0.000000333 0.000005693 -0.000000624 15 1 0.000002626 -0.000001020 -0.000007599 16 1 -0.000001763 0.000019180 -0.000010222 17 17 0.000011781 0.000004179 0.000018274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003428046 RMS 0.001204730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003686147 RMS 0.000708189 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 33 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-06 DEPred=-1.29D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.2810D+00 3.1217D-02 Trust test= 9.86D-01 RLast= 1.04D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00363 0.00416 0.00526 0.01641 0.03874 Eigenvalues --- 0.04397 0.05046 0.05368 0.05476 0.05572 Eigenvalues --- 0.05709 0.05744 0.06851 0.07571 0.07977 Eigenvalues --- 0.11830 0.13022 0.13401 0.13650 0.14288 Eigenvalues --- 0.14718 0.15387 0.16148 0.16440 0.16764 Eigenvalues --- 0.17780 0.18216 0.20155 0.25649 0.28865 Eigenvalues --- 0.29018 0.30450 0.33535 0.33596 0.33867 Eigenvalues --- 0.34039 0.34147 0.34265 0.34396 0.34524 Eigenvalues --- 0.34621 0.34779 0.34965 0.371871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.72053330D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02541 -0.02541 Iteration 1 RMS(Cart)= 0.00021050 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89338 0.00001 0.00000 0.00002 0.00002 2.89340 R2 2.07022 -0.00000 -0.00000 -0.00001 -0.00001 2.07021 R3 2.06828 -0.00000 -0.00000 -0.00000 -0.00001 2.06827 R4 2.07103 -0.00001 -0.00000 -0.00002 -0.00002 2.07101 R5 2.91853 -0.00001 0.00002 -0.00012 -0.00010 2.91843 R6 2.06906 -0.00000 -0.00000 -0.00001 -0.00001 2.06905 R7 2.07926 0.00001 0.00001 0.00002 0.00003 2.07929 R8 2.89151 -0.00001 0.00002 -0.00004 -0.00002 2.89149 R9 2.89208 -0.00003 0.00002 -0.00011 -0.00009 2.89199 R10 3.52200 0.00001 -0.00003 0.00019 0.00016 3.52216 R11 2.07289 -0.00001 -0.00001 -0.00003 -0.00004 2.07285 R12 2.06893 -0.00001 -0.00000 -0.00002 -0.00002 2.06891 R13 2.06696 0.00002 -0.00000 0.00004 0.00004 2.06700 R14 2.06388 -0.00000 -0.00000 -0.00001 -0.00001 2.06387 R15 2.07477 0.00001 0.00000 0.00003 0.00003 2.07480 R16 2.06727 -0.00001 -0.00000 -0.00004 -0.00004 2.06723 A1 1.91828 0.00000 0.00000 -0.00005 -0.00005 1.91824 A2 1.95310 0.00001 -0.00001 0.00008 0.00006 1.95316 A3 1.94698 -0.00001 0.00001 -0.00008 -0.00008 1.94690 A4 1.87660 -0.00000 -0.00000 0.00001 0.00001 1.87661 A5 1.87786 0.00000 -0.00000 -0.00001 -0.00001 1.87784 A6 1.88807 0.00001 0.00001 0.00006 0.00007 1.88813 A7 2.03730 0.00003 0.00001 0.00012 0.00013 2.03743 A8 1.92945 -0.00145 0.00001 0.00004 0.00005 1.92950 A9 1.88692 0.00149 -0.00000 -0.00007 -0.00007 1.88684 A10 1.89291 0.00006 0.00003 -0.00005 -0.00002 1.89289 A11 1.85583 -0.00004 -0.00002 -0.00009 -0.00012 1.85571 A12 1.85134 -0.00001 -0.00002 0.00004 0.00002 1.85136 A13 1.93086 -0.00046 -0.00003 0.00015 0.00012 1.93098 A14 1.98329 -0.00008 0.00000 -0.00003 -0.00003 1.98326 A15 1.88282 0.00001 0.00003 0.00008 0.00011 1.88293 A16 1.92104 0.00165 -0.00003 0.00007 0.00004 1.92108 A17 1.88011 -0.00126 0.00001 -0.00020 -0.00019 1.87992 A18 1.86121 0.00003 0.00002 -0.00009 -0.00007 1.86114 A19 1.90464 -0.00000 -0.00001 0.00004 0.00003 1.90467 A20 1.94356 -0.00001 -0.00001 -0.00007 -0.00008 1.94348 A21 1.94020 0.00000 -0.00001 0.00000 -0.00001 1.94019 A22 1.88990 0.00001 0.00001 0.00012 0.00013 1.89003 A23 1.89268 -0.00000 0.00002 -0.00004 -0.00002 1.89266 A24 1.89152 -0.00000 -0.00000 -0.00004 -0.00004 1.89147 A25 1.95411 -0.00000 0.00001 -0.00000 0.00000 1.95411 A26 1.91007 0.00000 -0.00000 -0.00001 -0.00001 1.91006 A27 1.92884 -0.00002 0.00000 -0.00013 -0.00012 1.92871 A28 1.89137 0.00000 -0.00001 0.00003 0.00002 1.89139 A29 1.88968 0.00001 0.00000 0.00011 0.00011 1.88980 A30 1.88821 0.00001 -0.00000 0.00001 0.00000 1.88821 D1 3.08948 -0.00075 -0.00000 0.00020 0.00020 3.08968 D2 0.91545 0.00040 -0.00005 0.00014 0.00009 0.91553 D3 -1.10398 0.00035 -0.00003 0.00011 0.00008 -1.10389 D4 -1.10997 -0.00075 -0.00001 0.00023 0.00022 -1.10975 D5 2.99918 0.00040 -0.00006 0.00017 0.00010 2.99929 D6 0.97976 0.00035 -0.00004 0.00014 0.00010 0.97986 D7 1.00808 -0.00075 -0.00000 0.00030 0.00030 1.00838 D8 -1.16595 0.00040 -0.00005 0.00023 0.00018 -1.16577 D9 3.09782 0.00036 -0.00003 0.00021 0.00017 3.09799 D10 2.79252 0.00369 0.00000 0.00000 0.00000 2.79253 D11 0.62136 0.00191 0.00005 -0.00018 -0.00013 0.62123 D12 -1.43825 0.00192 0.00001 -0.00011 -0.00010 -1.43835 D13 -1.29821 0.00179 0.00004 0.00011 0.00015 -1.29806 D14 2.81381 0.00002 0.00009 -0.00007 0.00002 2.81383 D15 0.75420 0.00002 0.00005 -0.00000 0.00005 0.75425 D16 0.68624 0.00178 0.00002 0.00009 0.00010 0.68634 D17 -1.48493 0.00001 0.00007 -0.00010 -0.00003 -1.48496 D18 2.73865 0.00001 0.00003 -0.00003 -0.00000 2.73865 D19 -1.15633 -0.00059 0.00007 0.00002 0.00009 -1.15625 D20 0.92903 -0.00058 0.00007 0.00015 0.00022 0.92925 D21 3.04012 -0.00059 0.00005 0.00005 0.00010 3.04022 D22 1.04996 0.00019 0.00003 0.00014 0.00017 1.05013 D23 3.13533 0.00020 0.00003 0.00027 0.00031 3.13563 D24 -1.03677 0.00019 0.00002 0.00017 0.00019 -1.03658 D25 3.07278 0.00039 0.00004 -0.00004 0.00000 3.07279 D26 -1.12504 0.00040 0.00004 0.00009 0.00014 -1.12490 D27 0.98605 0.00040 0.00003 -0.00001 0.00002 0.98607 D28 -1.07290 0.00021 -0.00005 -0.00025 -0.00030 -1.07320 D29 1.02453 0.00022 -0.00006 -0.00023 -0.00028 1.02424 D30 3.10219 0.00021 -0.00006 -0.00030 -0.00036 3.10182 D31 3.03383 -0.00042 0.00000 -0.00048 -0.00048 3.03335 D32 -1.15193 -0.00042 -0.00000 -0.00045 -0.00046 -1.15239 D33 0.92573 -0.00042 -0.00001 -0.00053 -0.00054 0.92519 D34 0.99915 0.00020 -0.00000 -0.00023 -0.00023 0.99892 D35 3.09657 0.00020 -0.00001 -0.00020 -0.00021 3.09636 D36 -1.10895 0.00020 -0.00001 -0.00028 -0.00029 -1.10924 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-5.391675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5444 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5304 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8638 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0922 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.9094 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9041 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5537 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5215 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5932 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1782 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7288 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.5495 -DE/DX = -0.0014 ! ! A9 A(1,2,12) 108.1123 -DE/DX = 0.0015 ! ! A10 A(3,2,11) 108.4557 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.3311 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.0743 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6302 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 113.6342 -DE/DX = -0.0001 ! ! A15 A(2,3,17) 107.8779 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.0673 -DE/DX = 0.0017 ! ! A17 A(4,3,17) 107.7226 -DE/DX = -0.0013 ! ! A18 A(13,3,17) 106.6394 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1276 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3581 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1652 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2834 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4428 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3759 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.9623 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.4392 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.5142 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3673 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2709 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.1865 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.014 -DE/DX = -0.0008 ! ! D2 D(8,1,2,11) 52.4513 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -63.2531 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -63.5967 -DE/DX = -0.0008 ! ! D5 D(9,1,2,11) 171.8406 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 56.1362 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 57.7589 -DE/DX = -0.0007 ! ! D8 D(10,1,2,11) -66.8038 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) 177.4917 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 159.9999 -DE/DX = 0.0037 ! ! D11 D(1,2,3,13) 35.6012 -DE/DX = 0.0019 ! ! D12 D(1,2,3,17) -82.4058 -DE/DX = 0.0019 ! ! D13 D(11,2,3,4) -74.3819 -DE/DX = 0.0018 ! ! D14 D(11,2,3,13) 161.2194 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 43.2125 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 39.3186 -DE/DX = 0.0018 ! ! D17 D(12,2,3,13) -85.0801 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 156.913 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -66.2531 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) 53.2296 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 174.1861 -DE/DX = -0.0006 ! ! D22 D(13,3,4,5) 60.1584 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.641 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.4024 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 176.0574 -DE/DX = 0.0004 ! ! D26 D(17,3,4,6) -64.46 -DE/DX = 0.0004 ! ! D27 D(17,3,4,7) 56.4966 -DE/DX = 0.0004 ! ! D28 D(2,3,13,14) -61.4727 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 58.701 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) 177.7424 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 173.8254 -DE/DX = -0.0004 ! ! D32 D(4,3,13,15) -66.0009 -DE/DX = -0.0004 ! ! D33 D(4,3,13,16) 53.0405 -DE/DX = -0.0004 ! ! D34 D(17,3,13,14) 57.247 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 177.4207 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -63.538 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01131765 RMS(Int)= 0.00788608 Iteration 2 RMS(Cart)= 0.00010119 RMS(Int)= 0.00788587 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00788587 Iteration 1 RMS(Cart)= 0.00758769 RMS(Int)= 0.00528039 Iteration 2 RMS(Cart)= 0.00508646 RMS(Int)= 0.00583497 Iteration 3 RMS(Cart)= 0.00340884 RMS(Int)= 0.00671358 Iteration 4 RMS(Cart)= 0.00228413 RMS(Int)= 0.00745318 Iteration 5 RMS(Cart)= 0.00153033 RMS(Int)= 0.00799721 Iteration 6 RMS(Cart)= 0.00102522 RMS(Int)= 0.00837901 Iteration 7 RMS(Cart)= 0.00068679 RMS(Int)= 0.00864147 Iteration 8 RMS(Cart)= 0.00046007 RMS(Int)= 0.00882000 Iteration 9 RMS(Cart)= 0.00030818 RMS(Int)= 0.00894074 Iteration 10 RMS(Cart)= 0.00020644 RMS(Int)= 0.00902211 Iteration 11 RMS(Cart)= 0.00013828 RMS(Int)= 0.00907682 Iteration 12 RMS(Cart)= 0.00009263 RMS(Int)= 0.00911357 Iteration 13 RMS(Cart)= 0.00006204 RMS(Int)= 0.00913822 Iteration 14 RMS(Cart)= 0.00004156 RMS(Int)= 0.00915476 Iteration 15 RMS(Cart)= 0.00002784 RMS(Int)= 0.00916584 Iteration 16 RMS(Cart)= 0.00001865 RMS(Int)= 0.00917327 Iteration 17 RMS(Cart)= 0.00001249 RMS(Int)= 0.00917824 Iteration 18 RMS(Cart)= 0.00000837 RMS(Int)= 0.00918158 Iteration 19 RMS(Cart)= 0.00000560 RMS(Int)= 0.00918381 Iteration 20 RMS(Cart)= 0.00000375 RMS(Int)= 0.00918531 Iteration 21 RMS(Cart)= 0.00000251 RMS(Int)= 0.00918631 Iteration 22 RMS(Cart)= 0.00000168 RMS(Int)= 0.00918698 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.00918743 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00918773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749192 -0.682839 0.850218 2 6 0 0.402837 0.316643 0.986407 3 6 0 1.464556 0.009017 2.064922 4 6 0 2.710836 0.865531 1.831049 5 1 0 3.193611 0.550451 0.897796 6 1 0 2.454876 1.926529 1.744381 7 1 0 3.428713 0.749709 2.648176 8 1 0 -1.469803 -0.322542 0.107892 9 1 0 -0.399842 -1.666227 0.520097 10 1 0 -1.285405 -0.810647 1.797511 11 1 0 -0.017020 1.308389 1.183784 12 1 0 0.946476 0.400338 0.033437 13 6 0 1.797315 -1.479700 2.187612 14 1 0 0.924213 -2.071379 2.471196 15 1 0 2.169129 -1.851630 1.223816 16 1 0 2.577217 -1.637469 2.938321 17 17 0 0.776633 0.541480 3.713312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531236 0.000000 3 C 2.618177 1.544369 0.000000 4 C 3.915517 2.518245 1.530204 0.000000 5 H 4.131460 2.801952 2.155218 1.096954 0.000000 6 H 4.227811 2.716085 2.181819 1.094872 1.776521 7 H 4.768620 3.479216 2.178697 1.093827 1.777303 8 H 1.095510 2.164978 3.542649 4.675311 4.809729 9 H 1.094568 2.189410 2.944301 4.219563 4.239012 10 H 1.096003 2.186055 2.881952 4.333664 4.766934 11 H 2.147634 1.094896 2.158666 2.838358 3.311255 12 H 2.171565 1.100319 2.132715 2.561402 2.412316 13 C 2.984679 2.571830 1.530379 2.542000 2.781147 14 H 2.712176 2.859909 2.187482 3.496749 3.807853 15 H 3.165793 2.806698 2.160067 2.836395 2.631700 16 H 4.041843 3.515174 2.170658 2.740240 3.054615 17 Cl 3.467623 2.761573 1.863852 2.718283 3.710659 6 7 8 9 10 6 H 0.000000 7 H 1.774855 0.000000 8 H 4.810356 5.621230 0.000000 9 H 4.749335 5.002330 1.766415 0.000000 10 H 4.635155 5.037981 1.768349 1.774268 0.000000 11 H 2.608953 3.785451 2.434760 3.071706 2.544755 12 H 2.744424 3.622212 2.523193 2.513982 3.091882 13 C 3.497319 2.800686 4.042067 2.764579 3.178517 14 H 4.342173 3.776557 3.791431 2.392500 2.631674 15 H 3.824542 3.222160 4.101856 2.670057 3.653297 16 H 3.760658 2.551049 5.110649 3.835559 4.111561 17 Cl 2.934544 2.865554 4.334981 4.056438 3.122586 11 12 13 14 15 11 H 0.000000 12 H 1.753904 0.000000 13 C 3.474611 2.983109 0.000000 14 H 3.737136 3.471679 1.092159 0.000000 15 H 3.842729 2.825464 1.097943 1.775968 0.000000 16 H 4.299599 3.905167 1.093939 1.771696 1.775366 17 Cl 2.759810 3.686496 2.730334 2.896838 3.723387 16 17 16 H 0.000000 17 Cl 2.930962 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1104624 2.2302058 1.8666473 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.6882383975 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.86D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005834 -0.008061 -0.014749 Rot= 1.000000 -0.000574 -0.000246 -0.000171 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369827526 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017309 0.000085163 -0.000063917 2 6 -0.000768083 -0.000200512 0.000236793 3 6 -0.002070486 0.001602006 -0.000744612 4 6 0.000961190 -0.001547914 0.000661374 5 1 0.000565688 0.000133203 -0.000266746 6 1 -0.000514511 -0.000630531 0.000142788 7 1 0.000162819 -0.000079040 -0.000142304 8 1 0.000019319 -0.000094233 -0.000056093 9 1 -0.000439274 -0.000420338 -0.000093986 10 1 0.000609482 0.000444473 0.000033570 11 1 0.002316004 0.001404490 0.000166229 12 1 -0.001677135 -0.002091876 -0.000646890 13 6 0.002833989 0.001944590 -0.000659582 14 1 -0.000101750 0.000574786 -0.000051283 15 1 0.000040924 -0.000034364 -0.000119876 16 1 0.000125210 -0.000105912 0.000000709 17 17 -0.002046075 -0.000983991 0.001603826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833989 RMS 0.000983215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372707 RMS 0.000892279 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 34 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00362 0.00416 0.00526 0.01638 0.03833 Eigenvalues --- 0.04417 0.05045 0.05369 0.05474 0.05571 Eigenvalues --- 0.05709 0.05744 0.06882 0.07575 0.07973 Eigenvalues --- 0.11852 0.13026 0.13406 0.13599 0.14277 Eigenvalues --- 0.14731 0.15367 0.16147 0.16437 0.16761 Eigenvalues --- 0.17774 0.18197 0.20194 0.25633 0.28858 Eigenvalues --- 0.29014 0.30449 0.33538 0.33600 0.33872 Eigenvalues --- 0.34039 0.34147 0.34265 0.34397 0.34526 Eigenvalues --- 0.34619 0.34779 0.34965 0.372751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.99417733D-04 EMin= 3.62432461D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02644884 RMS(Int)= 0.00043860 Iteration 2 RMS(Cart)= 0.00045545 RMS(Int)= 0.00009799 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009799 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89362 -0.00012 0.00000 -0.00046 -0.00046 2.89315 R2 2.07021 -0.00001 0.00000 -0.00011 -0.00011 2.07011 R3 2.06843 0.00027 0.00000 0.00003 0.00003 2.06846 R4 2.07115 -0.00032 0.00000 -0.00056 -0.00056 2.07058 R5 2.91843 0.00009 0.00000 -0.00506 -0.00506 2.91337 R6 2.06905 0.00041 0.00000 0.00069 0.00069 2.06974 R7 2.07930 -0.00043 0.00000 0.00040 0.00040 2.07970 R8 2.89167 -0.00029 0.00000 -0.00065 -0.00065 2.89101 R9 2.89200 -0.00175 0.00000 -0.00119 -0.00119 2.89080 R10 3.52217 0.00189 0.00000 0.00183 0.00183 3.52400 R11 2.07294 0.00044 0.00000 0.00001 0.00001 2.07295 R12 2.06901 -0.00050 0.00000 -0.00042 -0.00042 2.06859 R13 2.06703 0.00001 0.00000 0.00009 0.00009 2.06712 R14 2.06388 -0.00024 0.00000 -0.00004 -0.00004 2.06384 R15 2.07481 0.00013 0.00000 0.00029 0.00029 2.07510 R16 2.06725 0.00010 0.00000 -0.00010 -0.00010 2.06714 A1 1.91822 0.00012 0.00000 0.00114 0.00114 1.91937 A2 1.95317 0.00099 0.00000 0.00044 0.00044 1.95362 A3 1.94693 -0.00118 0.00000 -0.00310 -0.00310 1.94383 A4 1.87660 -0.00038 0.00000 -0.00038 -0.00038 1.87621 A5 1.87780 0.00038 0.00000 0.00139 0.00139 1.87919 A6 1.88816 0.00007 0.00000 0.00064 0.00064 1.88879 A7 2.03680 -0.00003 0.00000 -0.00076 -0.00097 2.03583 A8 1.89522 0.00138 0.00000 0.03167 0.03174 1.92697 A9 1.92233 -0.00133 0.00000 -0.02915 -0.02912 1.89321 A10 1.89458 -0.00158 0.00000 -0.00467 -0.00488 1.88970 A11 1.85492 0.00145 0.00000 0.00061 0.00035 1.85528 A12 1.85115 0.00007 0.00000 0.00189 0.00213 1.85328 A13 1.91951 0.00172 0.00000 0.01201 0.01172 1.93123 A14 1.98148 0.00141 0.00000 -0.00022 -0.00024 1.98124 A15 1.88281 -0.00141 0.00000 -0.00124 -0.00149 1.88132 A16 1.96023 -0.00337 0.00000 -0.03363 -0.03354 1.92669 A17 1.85029 0.00136 0.00000 0.02523 0.02516 1.87545 A18 1.86215 0.00030 0.00000 0.00066 0.00089 1.86305 A19 1.90466 0.00080 0.00000 0.00131 0.00131 1.90597 A20 1.94348 -0.00110 0.00000 -0.00079 -0.00079 1.94269 A21 1.94022 0.00023 0.00000 -0.00036 -0.00036 1.93986 A22 1.89008 0.00012 0.00000 0.00056 0.00056 1.89065 A23 1.89262 -0.00040 0.00000 -0.00077 -0.00077 1.89185 A24 1.89144 0.00036 0.00000 0.00005 0.00005 1.89149 A25 1.95411 -0.00082 0.00000 -0.00062 -0.00062 1.95349 A26 1.91006 0.00009 0.00000 -0.00101 -0.00101 1.90905 A27 1.92872 0.00030 0.00000 0.00081 0.00081 1.92953 A28 1.89139 0.00029 0.00000 0.00010 0.00010 1.89149 A29 1.88980 0.00025 0.00000 0.00025 0.00025 1.89005 A30 1.88821 -0.00008 0.00000 0.00050 0.00050 1.88871 D1 3.07181 -0.00076 0.00000 0.00634 0.00634 3.07815 D2 0.92477 0.00024 0.00000 -0.01278 -0.01293 0.91184 D3 -1.09527 0.00009 0.00000 -0.01704 -0.01689 -1.11216 D4 -1.12763 -0.00051 0.00000 0.00690 0.00690 -1.12073 D5 3.00851 0.00048 0.00000 -0.01222 -0.01236 2.99614 D6 0.98847 0.00034 0.00000 -0.01648 -0.01633 0.97214 D7 0.99056 -0.00056 0.00000 0.00583 0.00583 0.99639 D8 -1.15649 0.00043 0.00000 -0.01329 -0.01343 -1.16992 D9 3.10666 0.00029 0.00000 -0.01755 -0.01740 3.08926 D10 2.87979 -0.00049 0.00000 0.00000 -0.00000 2.87979 D11 0.66683 0.00152 0.00000 0.03547 0.03555 0.70237 D12 -1.39287 0.00124 0.00000 0.03561 0.03557 -1.35729 D13 -1.25602 0.00004 0.00000 0.03790 0.03785 -1.21817 D14 2.81420 0.00206 0.00000 0.07337 0.07340 2.88760 D15 0.75451 0.00178 0.00000 0.07351 0.07342 0.82793 D16 0.72853 0.00011 0.00000 0.03820 0.03821 0.76674 D17 -1.48443 0.00213 0.00000 0.07367 0.07376 -1.41067 D18 2.73906 0.00185 0.00000 0.07381 0.07379 2.81285 D19 -1.17011 -0.00015 0.00000 0.01476 0.01486 -1.15525 D20 0.91544 -0.00016 0.00000 0.01581 0.01592 0.93136 D21 3.02639 -0.00030 0.00000 0.01510 0.01520 3.04159 D22 1.05472 0.00049 0.00000 -0.00196 -0.00188 1.05284 D23 3.14027 0.00048 0.00000 -0.00091 -0.00082 3.13945 D24 -1.03197 0.00033 0.00000 -0.00163 -0.00154 -1.03351 D25 3.08203 -0.00009 0.00000 -0.00362 -0.00381 3.07822 D26 -1.11561 -0.00011 0.00000 -0.00256 -0.00275 -1.11836 D27 0.99534 -0.00025 0.00000 -0.00328 -0.00347 0.99187 D28 -1.06812 0.00048 0.00000 -0.00946 -0.00936 -1.07748 D29 1.02933 0.00037 0.00000 -0.01040 -0.01030 1.01903 D30 3.10691 0.00051 0.00000 -0.00992 -0.00982 3.09709 D31 3.02365 -0.00022 0.00000 0.00224 0.00221 3.02585 D32 -1.16209 -0.00033 0.00000 0.00129 0.00126 -1.16083 D33 0.91549 -0.00019 0.00000 0.00177 0.00174 0.91724 D34 1.00349 -0.00024 0.00000 -0.01068 -0.01075 0.99274 D35 3.10094 -0.00035 0.00000 -0.01163 -0.01170 3.08924 D36 -1.10466 -0.00021 0.00000 -0.01114 -0.01121 -1.11588 Item Value Threshold Converged? Maximum Force 0.003150 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.100754 0.001800 NO RMS Displacement 0.026484 0.001200 NO Predicted change in Energy=-4.650028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760287 -0.678218 0.860060 2 6 0 0.395892 0.317525 0.985279 3 6 0 1.451797 0.018350 2.068036 4 6 0 2.710412 0.857837 1.840834 5 1 0 3.191994 0.540814 0.907618 6 1 0 2.469103 1.922435 1.759227 7 1 0 3.424482 0.727878 2.659232 8 1 0 -1.475391 -0.328537 0.107486 9 1 0 -0.414493 -1.669387 0.550024 10 1 0 -1.300066 -0.784599 1.807631 11 1 0 0.011855 1.329845 1.150563 12 1 0 0.936042 0.347021 0.026880 13 6 0 1.812355 -1.464386 2.175835 14 1 0 0.950171 -2.074625 2.453337 15 1 0 2.190093 -1.818869 1.207603 16 1 0 2.595369 -1.615772 2.924537 17 17 0 0.735822 0.518342 3.715746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530991 0.000000 3 C 2.614905 1.541689 0.000000 4 C 3.920094 2.526047 1.529859 0.000000 5 H 4.136282 2.806079 2.155881 1.096958 0.000000 6 H 4.242742 2.733667 2.180783 1.094650 1.776706 7 H 4.767224 3.484662 2.178171 1.093874 1.776849 8 H 1.095454 2.165553 3.540130 4.683260 4.814610 9 H 1.094583 2.189518 2.938683 4.221147 4.244951 10 H 1.095705 2.183395 2.878418 4.333893 4.769208 11 H 2.170924 1.095260 2.152953 2.825150 3.285556 12 H 2.150078 1.100528 2.130808 2.588388 2.429522 13 C 2.994630 2.568851 1.529748 2.512260 2.744559 14 H 2.722893 2.860909 2.186466 3.474614 3.775651 15 H 3.182234 2.798708 2.158889 2.799370 2.581066 16 H 4.049876 3.512272 2.170646 2.703033 3.012438 17 Cl 3.438756 2.758863 1.864822 2.744003 3.730799 6 7 8 9 10 6 H 0.000000 7 H 1.774746 0.000000 8 H 4.832615 5.624605 0.000000 9 H 4.762193 4.993332 1.766133 0.000000 10 H 4.640799 5.033306 1.768962 1.774448 0.000000 11 H 2.599943 3.779481 2.459704 3.088335 2.573664 12 H 2.798791 3.642343 2.505571 2.482645 3.074381 13 C 3.474973 2.763810 4.046912 2.764803 3.207000 14 H 4.331909 3.744147 3.799367 2.376788 2.672951 15 H 3.792030 3.180702 4.106960 2.690469 3.689303 16 H 3.727304 2.500102 5.115060 3.834117 4.136755 17 Cl 2.967104 2.896381 4.315810 4.016364 3.079513 11 12 13 14 15 11 H 0.000000 12 H 1.755770 0.000000 13 C 3.478607 2.943999 0.000000 14 H 3.764050 3.428157 1.092136 0.000000 15 H 3.829148 2.767279 1.098098 1.776140 0.000000 16 H 4.300951 3.873285 1.093884 1.771794 1.775770 17 Cl 2.786185 3.698265 2.731567 2.891903 3.724009 16 17 16 H 0.000000 17 Cl 2.939110 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0769315 2.2619894 1.8625177 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.7335482336 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.86D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004928 0.007841 -0.005984 Rot= 0.999991 -0.002984 0.002311 -0.002158 Ang= -0.50 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370285082 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001810569 0.001897060 0.002298091 2 6 0.002171124 -0.001672577 -0.002715923 3 6 0.000840056 -0.002411538 -0.001282569 4 6 -0.001220837 0.002344516 0.001953144 5 1 0.000002650 0.000010589 -0.000070850 6 1 0.000008654 0.000015438 -0.000029906 7 1 -0.000042529 -0.000021459 -0.000035201 8 1 -0.000000850 0.000001069 -0.000016440 9 1 0.000006428 -0.000015069 0.000007802 10 1 -0.000002946 -0.000038235 -0.000034478 11 1 -0.000035006 0.000032067 -0.000107284 12 1 -0.000093640 -0.000037083 0.000017749 13 6 0.000144790 0.000003054 -0.000079859 14 1 0.000009161 -0.000026754 0.000009781 15 1 -0.000002051 0.000003893 0.000055783 16 1 0.000008095 -0.000071770 0.000035431 17 17 0.000017470 -0.000013202 -0.000005272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715923 RMS 0.000950641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002891655 RMS 0.000557579 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 34 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.58D-04 DEPred=-4.65D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.2810D+00 5.5171D-01 Trust test= 9.84D-01 RLast= 1.84D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00415 0.00526 0.01660 0.03870 Eigenvalues --- 0.04401 0.05048 0.05375 0.05478 0.05572 Eigenvalues --- 0.05709 0.05746 0.06891 0.07573 0.07970 Eigenvalues --- 0.11814 0.13022 0.13401 0.13641 0.14290 Eigenvalues --- 0.14726 0.15409 0.16151 0.16435 0.16773 Eigenvalues --- 0.17776 0.18158 0.20190 0.25625 0.28909 Eigenvalues --- 0.29010 0.30458 0.33532 0.33597 0.33863 Eigenvalues --- 0.34038 0.34145 0.34265 0.34396 0.34525 Eigenvalues --- 0.34621 0.34778 0.34973 0.371521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36316906D-06 EMin= 3.63725149D-03 Quartic linear search produced a step of 0.01548. Iteration 1 RMS(Cart)= 0.00134646 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89315 -0.00002 -0.00001 -0.00001 -0.00002 2.89313 R2 2.07011 0.00001 -0.00000 0.00004 0.00004 2.07015 R3 2.06846 0.00001 0.00000 0.00003 0.00003 2.06849 R4 2.07058 -0.00003 -0.00001 -0.00006 -0.00007 2.07052 R5 2.91337 0.00026 -0.00008 0.00080 0.00073 2.91409 R6 2.06974 0.00003 0.00001 0.00007 0.00008 2.06982 R7 2.07970 -0.00006 0.00001 -0.00016 -0.00015 2.07955 R8 2.89101 -0.00001 -0.00001 0.00012 0.00011 2.89113 R9 2.89080 0.00013 -0.00002 0.00048 0.00046 2.89127 R10 3.52400 -0.00001 0.00003 -0.00078 -0.00076 3.52325 R11 2.07295 0.00006 0.00000 0.00013 0.00013 2.07308 R12 2.06859 0.00002 -0.00001 0.00004 0.00004 2.06863 R13 2.06712 -0.00005 0.00000 -0.00013 -0.00013 2.06699 R14 2.06384 0.00001 -0.00000 0.00008 0.00008 2.06391 R15 2.07510 -0.00005 0.00000 -0.00016 -0.00016 2.07495 R16 2.06714 0.00004 -0.00000 0.00011 0.00010 2.06725 A1 1.91937 -0.00001 0.00002 -0.00001 0.00001 1.91938 A2 1.95362 -0.00002 0.00001 -0.00028 -0.00027 1.95335 A3 1.94383 0.00006 -0.00005 0.00055 0.00050 1.94433 A4 1.87621 0.00000 -0.00001 -0.00007 -0.00008 1.87614 A5 1.87919 -0.00001 0.00002 0.00004 0.00006 1.87924 A6 1.88879 -0.00003 0.00001 -0.00025 -0.00024 1.88856 A7 2.03583 -0.00001 -0.00001 -0.00005 -0.00006 2.03577 A8 1.92697 -0.00119 0.00049 -0.00026 0.00023 1.92720 A9 1.89321 0.00114 -0.00045 -0.00048 -0.00093 1.89228 A10 1.88970 0.00013 -0.00008 0.00105 0.00097 1.89067 A11 1.85528 0.00001 0.00001 0.00004 0.00004 1.85532 A12 1.85328 -0.00003 0.00003 -0.00034 -0.00030 1.85298 A13 1.93123 -0.00043 0.00018 -0.00068 -0.00051 1.93072 A14 1.98124 0.00004 -0.00000 0.00014 0.00014 1.98138 A15 1.88132 0.00000 -0.00002 0.00046 0.00043 1.88175 A16 1.92669 0.00123 -0.00052 -0.00036 -0.00087 1.92582 A17 1.87545 -0.00095 0.00039 0.00016 0.00055 1.87600 A18 1.86305 0.00002 0.00001 0.00035 0.00036 1.86341 A19 1.90597 -0.00000 0.00002 -0.00015 -0.00013 1.90584 A20 1.94269 0.00003 -0.00001 0.00026 0.00025 1.94294 A21 1.93986 -0.00003 -0.00001 -0.00017 -0.00017 1.93969 A22 1.89065 -0.00003 0.00001 -0.00029 -0.00028 1.89036 A23 1.89185 0.00002 -0.00001 0.00018 0.00017 1.89201 A24 1.89149 0.00002 0.00000 0.00017 0.00017 1.89166 A25 1.95349 0.00002 -0.00001 0.00016 0.00015 1.95364 A26 1.90905 0.00001 -0.00002 0.00010 0.00008 1.90913 A27 1.92953 0.00008 0.00001 0.00036 0.00037 1.92990 A28 1.89149 -0.00002 0.00000 -0.00011 -0.00011 1.89138 A29 1.89005 -0.00006 0.00000 -0.00042 -0.00042 1.88963 A30 1.88871 -0.00004 0.00001 -0.00010 -0.00009 1.88862 D1 3.07815 -0.00056 0.00010 0.00089 0.00099 3.07913 D2 0.91184 0.00028 -0.00020 -0.00029 -0.00049 0.91135 D3 -1.11216 0.00032 -0.00026 0.00054 0.00028 -1.11188 D4 -1.12073 -0.00058 0.00011 0.00062 0.00073 -1.12001 D5 2.99614 0.00027 -0.00019 -0.00056 -0.00075 2.99539 D6 0.97214 0.00030 -0.00025 0.00027 0.00002 0.97216 D7 0.99639 -0.00058 0.00009 0.00050 0.00059 0.99697 D8 -1.16992 0.00026 -0.00021 -0.00068 -0.00089 -1.17081 D9 3.08926 0.00030 -0.00027 0.00015 -0.00012 3.08914 D10 2.87979 0.00289 -0.00000 0.00000 0.00000 2.87979 D11 0.70237 0.00156 0.00055 0.00090 0.00146 0.70383 D12 -1.35729 0.00151 0.00055 0.00009 0.00064 -1.35666 D13 -1.21817 0.00139 0.00059 0.00050 0.00109 -1.21708 D14 2.88760 0.00006 0.00114 0.00140 0.00254 2.89014 D15 0.82793 0.00001 0.00114 0.00059 0.00172 0.82965 D16 0.76674 0.00142 0.00059 0.00062 0.00121 0.76795 D17 -1.41067 0.00009 0.00114 0.00152 0.00266 -1.40801 D18 2.81285 0.00004 0.00114 0.00070 0.00184 2.81469 D19 -1.15525 -0.00047 0.00023 0.00211 0.00234 -1.15291 D20 0.93136 -0.00049 0.00025 0.00181 0.00206 0.93342 D21 3.04159 -0.00047 0.00024 0.00209 0.00233 3.04391 D22 1.05284 0.00019 -0.00003 0.00153 0.00150 1.05434 D23 3.13945 0.00017 -0.00001 0.00123 0.00122 3.14067 D24 -1.03351 0.00018 -0.00002 0.00151 0.00149 -1.03202 D25 3.07822 0.00032 -0.00006 0.00184 0.00178 3.08000 D26 -1.11836 0.00030 -0.00004 0.00154 0.00150 -1.11686 D27 0.99187 0.00032 -0.00005 0.00182 0.00177 0.99364 D28 -1.07748 0.00014 -0.00014 0.00115 0.00100 -1.07647 D29 1.01903 0.00014 -0.00016 0.00117 0.00102 1.02004 D30 3.09709 0.00015 -0.00015 0.00133 0.00118 3.09827 D31 3.02585 -0.00030 0.00003 0.00222 0.00226 3.02811 D32 -1.16083 -0.00030 0.00002 0.00225 0.00227 -1.15856 D33 0.91724 -0.00029 0.00003 0.00241 0.00243 0.91967 D34 0.99274 0.00018 -0.00017 0.00202 0.00186 0.99460 D35 3.08924 0.00017 -0.00018 0.00205 0.00187 3.09111 D36 -1.11588 0.00018 -0.00017 0.00221 0.00203 -1.11385 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004759 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-8.041631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760811 -0.677715 0.860325 2 6 0 0.395657 0.317697 0.985367 3 6 0 1.451465 0.018461 2.068748 4 6 0 2.710162 0.857755 1.840895 5 1 0 3.190209 0.541681 0.906488 6 1 0 2.469421 1.922614 1.760762 7 1 0 3.425169 0.726277 2.658137 8 1 0 -1.475163 -0.328614 0.106737 9 1 0 -0.414909 -1.669227 0.551454 10 1 0 -1.301501 -0.783449 1.807409 11 1 0 0.012103 1.330565 1.148683 12 1 0 0.935762 0.345394 0.026980 13 6 0 1.813133 -1.464298 2.175980 14 1 0 0.951094 -2.075611 2.451725 15 1 0 2.192611 -1.817785 1.208157 16 1 0 2.595051 -1.616039 2.925834 17 17 0 0.735696 0.517951 3.716248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530980 0.000000 3 C 2.615170 1.542073 0.000000 4 C 3.920057 2.525970 1.529919 0.000000 5 H 4.135168 2.804623 2.155885 1.097025 0.000000 6 H 4.243453 2.734500 2.181029 1.094670 1.776597 7 H 4.767154 3.484687 2.178047 1.093804 1.776952 8 H 1.095474 2.165566 3.540494 4.683132 4.812765 9 H 1.094598 2.189329 2.938337 4.220707 4.243941 10 H 1.095670 2.183717 2.879267 4.334526 4.768971 11 H 2.171113 1.095302 2.154043 2.825285 3.283497 12 H 2.149320 1.100449 2.131115 2.588686 2.427878 13 C 2.995805 2.569494 1.529992 2.511748 2.744430 14 H 2.723470 2.861230 2.186820 3.474489 3.775130 15 H 3.184879 2.799815 2.159100 2.797630 2.579396 16 H 4.050752 3.513130 2.171169 2.703702 3.014586 17 Cl 3.438814 2.759245 1.864422 2.744255 3.730945 6 7 8 9 10 6 H 0.000000 7 H 1.774813 0.000000 8 H 4.833587 5.624561 0.000000 9 H 4.762678 4.992269 1.766112 0.000000 10 H 4.641638 5.034324 1.768987 1.774279 0.000000 11 H 2.600687 3.780561 2.459773 3.088328 2.574593 12 H 2.801023 3.642143 2.504637 2.481548 3.074013 13 C 3.474808 2.762201 4.047768 2.765004 3.209414 14 H 4.332268 3.743558 3.799695 2.375319 2.675632 15 H 3.791119 3.177089 4.108932 2.693045 3.692935 16 H 3.727632 2.499440 5.115800 3.834106 4.138502 17 Cl 2.966952 2.897631 4.316611 4.015414 3.080175 11 12 13 14 15 11 H 0.000000 12 H 1.755542 0.000000 13 C 3.479987 2.943291 0.000000 14 H 3.765854 3.426497 1.092177 0.000000 15 H 3.830178 2.766621 1.098015 1.776035 0.000000 16 H 4.302600 3.873475 1.093940 1.771604 1.775689 17 Cl 2.788605 3.698715 2.731777 2.893437 3.724081 16 17 16 H 0.000000 17 Cl 2.938685 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0761842 2.2618397 1.8622394 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.7150493309 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.86D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000341 0.000434 0.000555 Rot= 1.000000 -0.000073 -0.000022 -0.000025 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370285926 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001830779 0.001856690 0.002292609 2 6 0.002201090 -0.001814481 -0.002658043 3 6 0.000890825 -0.002419038 -0.001522572 4 6 -0.001253564 0.002388232 0.001915487 5 1 -0.000001065 0.000006051 -0.000010114 6 1 -0.000001490 0.000004130 -0.000008713 7 1 0.000001718 -0.000001256 -0.000004759 8 1 0.000001738 0.000002238 -0.000003068 9 1 -0.000000719 -0.000008993 0.000000198 10 1 -0.000005054 -0.000010777 -0.000004148 11 1 -0.000000223 -0.000005976 0.000000717 12 1 -0.000010712 -0.000005295 0.000006025 13 6 0.000000862 0.000013085 -0.000013311 14 1 0.000003119 -0.000002379 0.000006761 15 1 0.000001620 0.000003006 0.000006464 16 1 -0.000004399 -0.000002163 0.000005202 17 17 0.000007032 -0.000003074 -0.000008735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658043 RMS 0.000961683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002950823 RMS 0.000566956 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 34 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.44D-07 DEPred=-8.04D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.74D-03 DXMaxT set to 7.62D-01 ITU= 0 1 0 Eigenvalues --- 0.00361 0.00402 0.00525 0.01676 0.03859 Eigenvalues --- 0.04401 0.05029 0.05379 0.05480 0.05539 Eigenvalues --- 0.05711 0.05746 0.06895 0.07573 0.07929 Eigenvalues --- 0.11814 0.13035 0.13332 0.13664 0.14296 Eigenvalues --- 0.14753 0.15363 0.16152 0.16505 0.16753 Eigenvalues --- 0.17779 0.18178 0.20198 0.25843 0.28938 Eigenvalues --- 0.29182 0.30551 0.33329 0.33587 0.33817 Eigenvalues --- 0.34035 0.34209 0.34265 0.34367 0.34459 Eigenvalues --- 0.34618 0.34778 0.34959 0.366131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.02932385D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11998 -0.11998 Iteration 1 RMS(Cart)= 0.00019093 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89313 0.00000 -0.00000 0.00001 0.00000 2.89314 R2 2.07015 0.00000 0.00000 0.00000 0.00001 2.07015 R3 2.06849 0.00001 0.00000 0.00002 0.00003 2.06852 R4 2.07052 -0.00000 -0.00001 0.00001 0.00000 2.07052 R5 2.91409 0.00002 0.00009 -0.00004 0.00005 2.91414 R6 2.06982 -0.00001 0.00001 -0.00002 -0.00001 2.06981 R7 2.07955 -0.00001 -0.00002 -0.00001 -0.00003 2.07951 R8 2.89113 0.00000 0.00001 -0.00002 -0.00000 2.89112 R9 2.89127 -0.00001 0.00006 -0.00009 -0.00003 2.89123 R10 3.52325 -0.00001 -0.00009 -0.00001 -0.00010 3.52314 R11 2.07308 0.00001 0.00002 0.00000 0.00002 2.07310 R12 2.06863 0.00000 0.00000 0.00001 0.00002 2.06864 R13 2.06699 -0.00000 -0.00002 0.00001 -0.00000 2.06698 R14 2.06391 0.00000 0.00001 -0.00000 0.00001 2.06392 R15 2.07495 -0.00001 -0.00002 0.00000 -0.00002 2.07493 R16 2.06725 0.00000 0.00001 -0.00001 0.00000 2.06725 A1 1.91938 -0.00001 0.00000 -0.00007 -0.00007 1.91931 A2 1.95335 0.00000 -0.00003 0.00004 0.00000 1.95335 A3 1.94433 0.00002 0.00006 0.00008 0.00014 1.94447 A4 1.87614 0.00000 -0.00001 -0.00001 -0.00002 1.87611 A5 1.87924 -0.00000 0.00001 0.00000 0.00001 1.87925 A6 1.88856 -0.00001 -0.00003 -0.00004 -0.00007 1.88849 A7 2.03577 0.00002 -0.00001 0.00011 0.00010 2.03587 A8 1.92720 -0.00117 0.00003 -0.00007 -0.00004 1.92716 A9 1.89228 0.00119 -0.00011 0.00002 -0.00009 1.89219 A10 1.89067 0.00005 0.00012 -0.00014 -0.00002 1.89065 A11 1.85532 -0.00003 0.00000 0.00002 0.00003 1.85535 A12 1.85298 -0.00001 -0.00004 0.00005 0.00001 1.85299 A13 1.93072 -0.00038 -0.00006 0.00006 -0.00000 1.93072 A14 1.98138 -0.00005 0.00002 -0.00002 -0.00000 1.98138 A15 1.88175 -0.00000 0.00005 -0.00002 0.00003 1.88179 A16 1.92582 0.00132 -0.00010 0.00007 -0.00003 1.92579 A17 1.87600 -0.00100 0.00007 -0.00006 0.00001 1.87600 A18 1.86341 0.00002 0.00004 -0.00004 -0.00000 1.86341 A19 1.90584 0.00000 -0.00002 0.00001 -0.00001 1.90583 A20 1.94294 -0.00000 0.00003 -0.00003 -0.00000 1.94294 A21 1.93969 0.00000 -0.00002 0.00007 0.00005 1.93975 A22 1.89036 -0.00001 -0.00003 -0.00007 -0.00010 1.89026 A23 1.89201 -0.00000 0.00002 -0.00001 0.00001 1.89203 A24 1.89166 0.00000 0.00002 0.00003 0.00005 1.89170 A25 1.95364 0.00000 0.00002 0.00001 0.00003 1.95367 A26 1.90913 0.00000 0.00001 0.00001 0.00002 1.90915 A27 1.92990 -0.00000 0.00004 -0.00005 -0.00000 1.92989 A28 1.89138 0.00000 -0.00001 0.00004 0.00003 1.89142 A29 1.88963 -0.00001 -0.00005 -0.00004 -0.00009 1.88954 A30 1.88862 0.00000 -0.00001 0.00002 0.00001 1.88863 D1 3.07913 -0.00060 0.00012 -0.00004 0.00008 3.07922 D2 0.91135 0.00032 -0.00006 0.00012 0.00006 0.91141 D3 -1.11188 0.00029 0.00003 0.00009 0.00012 -1.11177 D4 -1.12001 -0.00061 0.00009 -0.00008 0.00001 -1.12000 D5 2.99539 0.00031 -0.00009 0.00008 -0.00001 2.99538 D6 0.97216 0.00029 0.00000 0.00005 0.00005 0.97221 D7 0.99697 -0.00060 0.00007 -0.00004 0.00003 0.99700 D8 -1.17081 0.00032 -0.00011 0.00011 0.00000 -1.17081 D9 3.08914 0.00029 -0.00001 0.00008 0.00006 3.08920 D10 2.87979 0.00295 0.00000 0.00000 0.00000 2.87979 D11 0.70383 0.00154 0.00017 -0.00013 0.00005 0.70388 D12 -1.35666 0.00154 0.00008 -0.00005 0.00003 -1.35663 D13 -1.21708 0.00143 0.00013 -0.00012 0.00001 -1.21707 D14 2.89014 0.00001 0.00030 -0.00025 0.00006 2.89020 D15 0.82965 0.00001 0.00021 -0.00017 0.00004 0.82969 D16 0.76795 0.00143 0.00015 -0.00011 0.00003 0.76799 D17 -1.40801 0.00001 0.00032 -0.00024 0.00008 -1.40793 D18 2.81469 0.00001 0.00022 -0.00016 0.00006 2.81475 D19 -1.15291 -0.00047 0.00028 0.00015 0.00043 -1.15248 D20 0.93342 -0.00048 0.00025 0.00005 0.00029 0.93371 D21 3.04391 -0.00047 0.00028 0.00011 0.00039 3.04430 D22 1.05434 0.00016 0.00018 0.00023 0.00040 1.05474 D23 3.14067 0.00015 0.00015 0.00012 0.00027 3.14094 D24 -1.03202 0.00016 0.00018 0.00018 0.00036 -1.03166 D25 3.08000 0.00032 0.00021 0.00018 0.00039 3.08039 D26 -1.11686 0.00032 0.00018 0.00007 0.00025 -1.11660 D27 0.99364 0.00032 0.00021 0.00013 0.00035 0.99399 D28 -1.07647 0.00017 0.00012 0.00009 0.00021 -1.07627 D29 1.02004 0.00017 0.00012 0.00016 0.00028 1.02032 D30 3.09827 0.00017 0.00014 0.00016 0.00030 3.09857 D31 3.02811 -0.00033 0.00027 -0.00004 0.00023 3.02835 D32 -1.15856 -0.00032 0.00027 0.00003 0.00031 -1.15825 D33 0.91967 -0.00032 0.00029 0.00004 0.00033 0.92000 D34 0.99460 0.00015 0.00022 0.00002 0.00024 0.99484 D35 3.09111 0.00016 0.00022 0.00009 0.00032 3.09143 D36 -1.11385 0.00016 0.00024 0.00009 0.00034 -1.11351 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-3.398295D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5421 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1004 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5299 -DE/DX = 0.0 ! ! R9 R(3,13) 1.53 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8644 -DE/DX = 0.0 ! ! R11 R(4,5) 1.097 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0947 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0922 -DE/DX = 0.0 ! ! R15 R(13,15) 1.098 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.9723 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9186 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4019 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4947 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6728 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2063 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6409 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.4203 -DE/DX = -0.0012 ! ! A9 A(1,2,12) 108.4198 -DE/DX = 0.0012 ! ! A10 A(3,2,11) 108.3275 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 106.3019 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1679 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6224 -DE/DX = -0.0004 ! ! A14 A(2,3,13) 113.5245 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.8166 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.3412 -DE/DX = 0.0013 ! ! A17 A(4,3,17) 107.4867 -DE/DX = -0.001 ! ! A18 A(13,3,17) 106.7654 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1966 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3224 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1362 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3099 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4044 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.384 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.9353 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.385 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.5749 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3684 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2678 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2101 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.4214 -DE/DX = -0.0006 ! ! D2 D(8,1,2,11) 52.2166 -DE/DX = 0.0003 ! ! D3 D(8,1,2,12) -63.7063 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -64.1717 -DE/DX = -0.0006 ! ! D5 D(9,1,2,11) 171.6234 -DE/DX = 0.0003 ! ! D6 D(9,1,2,12) 55.7006 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 57.1224 -DE/DX = -0.0006 ! ! D8 D(10,1,2,11) -67.0825 -DE/DX = 0.0003 ! ! D9 D(10,1,2,12) 176.9947 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 164.9998 -DE/DX = 0.003 ! ! D11 D(1,2,3,13) 40.3265 -DE/DX = 0.0015 ! ! D12 D(1,2,3,17) -77.7308 -DE/DX = 0.0015 ! ! D13 D(11,2,3,4) -69.7338 -DE/DX = 0.0014 ! ! D14 D(11,2,3,13) 165.5929 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 47.5356 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 44.0005 -DE/DX = 0.0014 ! ! D17 D(12,2,3,13) -80.6728 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 161.2699 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -66.057 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) 53.4809 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 174.4034 -DE/DX = -0.0005 ! ! D22 D(13,3,4,5) 60.409 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.947 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.1305 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 176.4709 -DE/DX = 0.0003 ! ! D26 D(17,3,4,6) -63.9912 -DE/DX = 0.0003 ! ! D27 D(17,3,4,7) 56.9313 -DE/DX = 0.0003 ! ! D28 D(2,3,13,14) -61.6773 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 58.4442 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) 177.5179 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 173.498 -DE/DX = -0.0003 ! ! D32 D(4,3,13,15) -66.3806 -DE/DX = -0.0003 ! ! D33 D(4,3,13,16) 52.6931 -DE/DX = -0.0003 ! ! D34 D(17,3,13,14) 56.9862 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 177.1076 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -63.8187 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01134823 RMS(Int)= 0.00788660 Iteration 2 RMS(Cart)= 0.00010225 RMS(Int)= 0.00788638 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00788638 Iteration 1 RMS(Cart)= 0.00761082 RMS(Int)= 0.00528134 Iteration 2 RMS(Cart)= 0.00510337 RMS(Int)= 0.00583598 Iteration 3 RMS(Cart)= 0.00342098 RMS(Int)= 0.00671478 Iteration 4 RMS(Cart)= 0.00229274 RMS(Int)= 0.00745466 Iteration 5 RMS(Cart)= 0.00153639 RMS(Int)= 0.00799897 Iteration 6 RMS(Cart)= 0.00102946 RMS(Int)= 0.00838103 Iteration 7 RMS(Cart)= 0.00068975 RMS(Int)= 0.00864370 Iteration 8 RMS(Cart)= 0.00046212 RMS(Int)= 0.00882241 Iteration 9 RMS(Cart)= 0.00030961 RMS(Int)= 0.00894329 Iteration 10 RMS(Cart)= 0.00020742 RMS(Int)= 0.00902476 Iteration 11 RMS(Cart)= 0.00013896 RMS(Int)= 0.00907955 Iteration 12 RMS(Cart)= 0.00009310 RMS(Int)= 0.00911635 Iteration 13 RMS(Cart)= 0.00006237 RMS(Int)= 0.00914105 Iteration 14 RMS(Cart)= 0.00004178 RMS(Int)= 0.00915762 Iteration 15 RMS(Cart)= 0.00002799 RMS(Int)= 0.00916872 Iteration 16 RMS(Cart)= 0.00001875 RMS(Int)= 0.00917617 Iteration 17 RMS(Cart)= 0.00001256 RMS(Int)= 0.00918115 Iteration 18 RMS(Cart)= 0.00000842 RMS(Int)= 0.00918450 Iteration 19 RMS(Cart)= 0.00000564 RMS(Int)= 0.00918674 Iteration 20 RMS(Cart)= 0.00000378 RMS(Int)= 0.00918824 Iteration 21 RMS(Cart)= 0.00000253 RMS(Int)= 0.00918924 Iteration 22 RMS(Cart)= 0.00000170 RMS(Int)= 0.00918992 Iteration 23 RMS(Cart)= 0.00000114 RMS(Int)= 0.00919037 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00919067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771625 -0.663491 0.874728 2 6 0 0.419696 0.294315 0.962042 3 6 0 1.467433 -0.004291 2.053446 4 6 0 2.699533 0.879853 1.850556 5 1 0 3.202956 0.589032 0.920189 6 1 0 2.423318 1.936558 1.776264 7 1 0 3.407453 0.765569 2.676527 8 1 0 -1.484447 -0.306404 0.123427 9 1 0 -0.464016 -1.672755 0.582969 10 1 0 -1.302063 -0.730370 1.831184 11 1 0 0.037890 1.309121 1.117188 12 1 0 0.966749 0.315497 0.007452 13 6 0 1.821429 -1.488432 2.166770 14 1 0 0.953678 -2.095666 2.433500 15 1 0 2.210435 -1.844892 1.203837 16 1 0 2.594036 -1.642518 2.925755 17 17 0 0.742694 0.504533 3.694097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531098 0.000000 3 C 2.614823 1.542102 0.000000 4 C 3.922128 2.515942 1.530014 0.000000 5 H 4.167514 2.799133 2.156001 1.097084 0.000000 6 H 4.216715 2.715588 2.181155 1.094733 1.776661 7 H 4.770051 3.476813 2.178209 1.093819 1.776994 8 H 1.095481 2.165617 3.539751 4.679302 4.838221 9 H 1.094697 2.189523 2.945602 4.258007 4.321583 10 H 1.095739 2.183996 2.871706 4.313462 4.781833 11 H 2.145996 1.095298 2.155277 2.794001 3.251919 12 H 2.175438 1.100436 2.130502 2.591924 2.430747 13 C 3.012280 2.567958 1.529978 2.545551 2.788985 14 H 2.730854 2.856979 2.186832 3.498792 3.815359 15 H 3.224392 2.800253 2.159097 2.842833 2.643774 16 H 4.061143 3.512157 2.171163 2.744000 3.061519 17 Cl 3.406800 2.759102 1.864372 2.714539 3.708718 6 7 8 9 10 6 H 0.000000 7 H 1.774883 0.000000 8 H 4.799309 5.621221 0.000000 9 H 4.773656 5.031569 1.766175 0.000000 10 H 4.581919 5.013180 1.769023 1.774388 0.000000 11 H 2.553101 3.752458 2.432075 3.070649 2.542595 12 H 2.806800 3.644662 2.531516 2.516239 3.093113 13 C 3.499332 2.802829 4.062174 2.786693 3.231637 14 H 4.341731 3.777134 3.805568 2.369214 2.704659 15 H 3.830451 3.227410 4.145646 2.750963 3.738096 16 H 3.763012 2.553948 5.125648 3.852434 4.148456 17 Cl 2.924598 2.864355 4.285727 3.984452 3.029267 11 12 13 14 15 11 H 0.000000 12 H 1.755443 0.000000 13 C 3.479790 2.940628 0.000000 14 H 3.763498 3.420466 1.092186 0.000000 15 H 3.830830 2.765027 1.098011 1.776062 0.000000 16 H 4.303135 3.872775 1.093948 1.771563 1.775699 17 Cl 2.790085 3.698282 2.732821 2.897353 3.724977 16 17 16 H 0.000000 17 Cl 2.937285 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0745330 2.2667608 1.8789653 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0136917670 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.95D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.006020 -0.007956 -0.014474 Rot= 1.000000 -0.000639 -0.000243 -0.000180 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370506686 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362350 -0.000426826 -0.000680339 2 6 -0.001417778 0.000225873 0.000904427 3 6 -0.002214200 0.002323099 -0.000396217 4 6 0.001398742 -0.002096157 0.000204409 5 1 0.000558506 0.000151779 -0.000265361 6 1 -0.000493345 -0.000661149 0.000127924 7 1 0.000184752 -0.000079842 -0.000151904 8 1 0.000027728 -0.000097632 -0.000067683 9 1 -0.000464556 -0.000426860 -0.000065718 10 1 0.000628622 0.000417213 -0.000032055 11 1 0.002347479 0.001303515 0.000095216 12 1 -0.001758431 -0.002002961 -0.000560085 13 6 0.002810265 0.001972372 -0.000572087 14 1 -0.000130178 0.000562050 -0.000058538 15 1 0.000048926 -0.000028270 -0.000088422 16 1 0.000119196 -0.000111121 0.000005834 17 17 -0.002008077 -0.001025082 0.001600598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810265 RMS 0.001061149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003711721 RMS 0.000915101 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 35 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00402 0.00525 0.01674 0.03819 Eigenvalues --- 0.04422 0.05028 0.05379 0.05477 0.05538 Eigenvalues --- 0.05710 0.05746 0.06916 0.07580 0.07927 Eigenvalues --- 0.11836 0.13040 0.13336 0.13613 0.14283 Eigenvalues --- 0.14766 0.15345 0.16151 0.16503 0.16751 Eigenvalues --- 0.17773 0.18159 0.20229 0.25829 0.28925 Eigenvalues --- 0.29182 0.30551 0.33352 0.33585 0.33820 Eigenvalues --- 0.34035 0.34209 0.34264 0.34368 0.34459 Eigenvalues --- 0.34617 0.34779 0.34959 0.366791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.61711613D-04 EMin= 3.61296527D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02610427 RMS(Int)= 0.00040869 Iteration 2 RMS(Cart)= 0.00042629 RMS(Int)= 0.00009107 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009107 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89336 -0.00005 0.00000 -0.00027 -0.00027 2.89309 R2 2.07016 -0.00000 0.00000 0.00000 0.00000 2.07016 R3 2.06868 0.00028 0.00000 0.00039 0.00039 2.06906 R4 2.07065 -0.00036 0.00000 -0.00069 -0.00069 2.06996 R5 2.91415 0.00028 0.00000 -0.00349 -0.00349 2.91066 R6 2.06981 0.00040 0.00000 0.00055 0.00055 2.07036 R7 2.07952 -0.00043 0.00000 -0.00005 -0.00005 2.07947 R8 2.89131 -0.00021 0.00000 -0.00056 -0.00056 2.89074 R9 2.89124 -0.00172 0.00000 -0.00139 -0.00139 2.88985 R10 3.52315 0.00191 0.00000 0.00125 0.00125 3.52441 R11 2.07319 0.00044 0.00000 0.00035 0.00035 2.07354 R12 2.06874 -0.00052 0.00000 -0.00035 -0.00035 2.06840 R13 2.06702 0.00001 0.00000 -0.00003 -0.00003 2.06699 R14 2.06393 -0.00022 0.00000 0.00011 0.00011 2.06404 R15 2.07494 0.00010 0.00000 0.00001 0.00001 2.07495 R16 2.06726 0.00010 0.00000 -0.00001 -0.00001 2.06726 A1 1.91930 0.00009 0.00000 0.00014 0.00014 1.91944 A2 1.95337 0.00101 0.00000 0.00071 0.00071 1.95408 A3 1.94450 -0.00115 0.00000 -0.00145 -0.00145 1.94305 A4 1.87610 -0.00038 0.00000 -0.00071 -0.00071 1.87540 A5 1.87920 0.00038 0.00000 0.00157 0.00157 1.88078 A6 1.88851 0.00005 0.00000 -0.00022 -0.00022 1.88830 A7 2.03518 0.00015 0.00000 0.00090 0.00072 2.03590 A8 1.89278 0.00163 0.00000 0.02970 0.02976 1.92253 A9 1.92770 -0.00169 0.00000 -0.02897 -0.02892 1.89878 A10 1.89230 -0.00161 0.00000 -0.00518 -0.00539 1.88691 A11 1.85450 0.00141 0.00000 0.00149 0.00129 1.85579 A12 1.85285 0.00008 0.00000 0.00168 0.00190 1.85475 A13 1.91918 0.00187 0.00000 0.01197 0.01170 1.93088 A14 1.97954 0.00138 0.00000 0.00006 0.00004 1.97958 A15 1.88163 -0.00136 0.00000 -0.00080 -0.00104 1.88059 A16 1.96498 -0.00371 0.00000 -0.03306 -0.03297 1.93201 A17 1.84629 0.00159 0.00000 0.02423 0.02416 1.87045 A18 1.86451 0.00027 0.00000 0.00039 0.00061 1.86512 A19 1.90582 0.00079 0.00000 0.00119 0.00119 1.90702 A20 1.94293 -0.00110 0.00000 -0.00079 -0.00079 1.94214 A21 1.93978 0.00025 0.00000 0.00026 0.00026 1.94004 A22 1.89031 0.00012 0.00000 -0.00069 -0.00069 1.88962 A23 1.89198 -0.00041 0.00000 -0.00067 -0.00067 1.89131 A24 1.89167 0.00035 0.00000 0.00066 0.00066 1.89233 A25 1.95367 -0.00083 0.00000 -0.00046 -0.00046 1.95320 A26 1.90915 0.00010 0.00000 -0.00077 -0.00077 1.90838 A27 1.92990 0.00031 0.00000 0.00111 0.00111 1.93101 A28 1.89142 0.00028 0.00000 0.00031 0.00031 1.89173 A29 1.88954 0.00025 0.00000 -0.00072 -0.00072 1.88883 A30 1.88863 -0.00009 0.00000 0.00055 0.00055 1.88918 D1 3.06139 -0.00058 0.00000 0.00995 0.00996 3.07135 D2 0.92055 0.00015 0.00000 -0.00783 -0.00796 0.91259 D3 -1.10309 0.00004 0.00000 -0.01097 -0.01084 -1.11393 D4 -1.13784 -0.00035 0.00000 0.00962 0.00963 -1.12821 D5 3.00451 0.00038 0.00000 -0.00816 -0.00830 2.99621 D6 0.98086 0.00028 0.00000 -0.01130 -0.01117 0.96969 D7 0.97922 -0.00039 0.00000 0.00882 0.00882 0.98805 D8 -1.16162 0.00034 0.00000 -0.00897 -0.00910 -1.17072 D9 3.09792 0.00023 0.00000 -0.01211 -0.01198 3.08595 D10 2.96706 -0.00129 0.00000 0.00000 -0.00000 2.96706 D11 0.74951 0.00108 0.00000 0.03452 0.03460 0.78410 D12 -1.31117 0.00083 0.00000 0.03453 0.03450 -1.27666 D13 -1.17504 -0.00033 0.00000 0.03591 0.03586 -1.13918 D14 2.89059 0.00204 0.00000 0.07043 0.07046 2.96105 D15 0.82992 0.00179 0.00000 0.07044 0.07036 0.90028 D16 0.81020 -0.00030 0.00000 0.03616 0.03618 0.84638 D17 -1.40735 0.00208 0.00000 0.07069 0.07077 -1.33657 D18 2.81516 0.00182 0.00000 0.07070 0.07068 2.88584 D19 -1.16631 0.00001 0.00000 0.01974 0.01983 -1.14648 D20 0.91993 -0.00002 0.00000 0.01916 0.01926 0.93920 D21 3.03050 -0.00015 0.00000 0.01964 0.01974 3.05024 D22 1.05935 0.00046 0.00000 0.00373 0.00381 1.06316 D23 -3.13758 0.00044 0.00000 0.00316 0.00324 -3.13434 D24 -1.02702 0.00031 0.00000 0.00363 0.00371 -1.02330 D25 3.08956 -0.00019 0.00000 0.00161 0.00143 3.09099 D26 -1.10738 -0.00021 0.00000 0.00103 0.00086 -1.10652 D27 1.00319 -0.00034 0.00000 0.00151 0.00133 1.00452 D28 -1.07118 0.00045 0.00000 -0.00390 -0.00381 -1.07499 D29 1.02541 0.00034 0.00000 -0.00432 -0.00423 1.02118 D30 3.10366 0.00048 0.00000 -0.00344 -0.00335 3.10030 D31 3.01867 -0.00015 0.00000 0.00721 0.00718 3.02585 D32 -1.16792 -0.00026 0.00000 0.00678 0.00676 -1.16117 D33 0.91033 -0.00012 0.00000 0.00766 0.00763 0.91796 D34 0.99939 -0.00025 0.00000 -0.00460 -0.00466 0.99472 D35 3.09598 -0.00036 0.00000 -0.00502 -0.00509 3.09089 D36 -1.10896 -0.00022 0.00000 -0.00414 -0.00421 -1.11317 Item Value Threshold Converged? Maximum Force 0.003130 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.098266 0.001800 NO RMS Displacement 0.026136 0.001200 NO Predicted change in Energy=-4.442651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783976 -0.658071 0.883237 2 6 0 0.412284 0.294129 0.961391 3 6 0 1.455525 0.004300 2.056852 4 6 0 2.699679 0.872144 1.859471 5 1 0 3.198563 0.582742 0.926003 6 1 0 2.437730 1.932863 1.793915 7 1 0 3.407168 0.741092 2.683296 8 1 0 -1.488533 -0.311926 0.119127 9 1 0 -0.480860 -1.675095 0.613807 10 1 0 -1.320742 -0.702579 1.837044 11 1 0 0.065845 1.326071 1.085458 12 1 0 0.952911 0.263497 0.003435 13 6 0 1.837446 -1.473097 2.156934 14 1 0 0.980072 -2.099231 2.413579 15 1 0 2.237030 -1.811608 1.191850 16 1 0 2.609173 -1.621160 2.918006 17 17 0 0.705834 0.481584 3.696524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530958 0.000000 3 C 2.613709 1.540255 0.000000 4 C 3.928161 2.524445 1.529716 0.000000 5 H 4.171578 2.801410 2.156756 1.097270 0.000000 6 H 4.233399 2.735137 2.180187 1.094550 1.776223 7 H 4.771117 3.483398 2.178120 1.093802 1.776702 8 H 1.095481 2.165598 3.538679 4.687423 4.839457 9 H 1.094902 2.190061 2.941485 4.260978 4.328215 10 H 1.095376 2.182562 2.873265 4.317875 4.786038 11 H 2.167927 1.095590 2.149859 2.782486 3.223645 12 H 2.154093 1.100407 2.129865 2.620405 2.448674 13 C 3.026290 2.565833 1.529243 2.516364 2.755777 14 H 2.744223 2.856467 2.185899 3.477521 3.785177 15 H 3.248442 2.795879 2.157893 2.803977 2.593864 16 H 4.072013 3.510412 2.171315 2.710213 3.028637 17 Cl 3.381263 2.757220 1.865036 2.739109 3.728233 6 7 8 9 10 6 H 0.000000 7 H 1.775141 0.000000 8 H 4.822814 5.625984 0.000000 9 H 4.788338 5.023694 1.765882 0.000000 10 H 4.590591 5.015323 1.769747 1.774119 0.000000 11 H 2.548715 3.749630 2.456200 3.086801 2.569616 12 H 2.863091 3.665124 2.511004 2.487246 3.076512 13 C 3.477455 2.764727 4.069780 2.792237 3.266524 14 H 4.332035 3.745794 3.814836 2.356564 2.752594 15 H 3.797871 3.179608 4.156874 2.782031 3.782058 16 H 3.731495 2.504420 5.132154 3.854938 4.178097 17 Cl 2.953911 2.896753 4.271145 3.944953 2.994481 11 12 13 14 15 11 H 0.000000 12 H 1.756908 0.000000 13 C 3.481663 2.904432 0.000000 14 H 3.785817 3.375206 1.092245 0.000000 15 H 3.817119 2.714287 1.098019 1.776315 0.000000 16 H 4.302664 3.845759 1.093945 1.771149 1.776056 17 Cl 2.817873 3.707764 2.733434 2.895127 3.725142 16 17 16 H 0.000000 17 Cl 2.941143 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0439555 2.2956986 1.8732514 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0049485610 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.95D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.005379 0.007982 -0.004557 Rot= 0.999992 -0.002942 0.002009 -0.002012 Ang= -0.47 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370948065 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166107 0.001250902 0.001430542 2 6 0.001311280 -0.001260235 -0.001611578 3 6 0.000628167 -0.001600156 -0.001014094 4 6 -0.000887615 0.001639419 0.001127411 5 1 -0.000005040 -0.000037780 0.000024019 6 1 -0.000007802 -0.000029086 0.000065550 7 1 -0.000047478 -0.000020880 0.000005921 8 1 -0.000000539 -0.000019049 0.000009892 9 1 0.000004582 0.000049058 0.000016559 10 1 0.000053810 0.000070075 -0.000044644 11 1 -0.000015654 0.000098624 -0.000137631 12 1 -0.000043550 -0.000048602 -0.000035172 13 6 0.000158561 -0.000082477 0.000072846 14 1 -0.000020233 0.000009537 -0.000053775 15 1 0.000005884 -0.000025479 0.000011611 16 1 0.000033641 -0.000011529 -0.000021129 17 17 -0.000001907 0.000017658 0.000153672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639419 RMS 0.000621989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001956561 RMS 0.000379535 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 35 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-04 DEPred=-4.44D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.2810D+00 5.2675D-01 Trust test= 9.94D-01 RLast= 1.76D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00402 0.00525 0.01677 0.03855 Eigenvalues --- 0.04408 0.05032 0.05380 0.05478 0.05538 Eigenvalues --- 0.05710 0.05745 0.06961 0.07551 0.07928 Eigenvalues --- 0.11846 0.13031 0.13335 0.13621 0.14296 Eigenvalues --- 0.14772 0.15344 0.16151 0.16488 0.16734 Eigenvalues --- 0.17760 0.18183 0.20223 0.25801 0.28924 Eigenvalues --- 0.29256 0.30576 0.33337 0.33587 0.33819 Eigenvalues --- 0.34036 0.34208 0.34265 0.34367 0.34459 Eigenvalues --- 0.34618 0.34773 0.34959 0.365951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.00345988D-06 EMin= 3.61652301D-03 Quartic linear search produced a step of 0.02347. Iteration 1 RMS(Cart)= 0.00185640 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89309 -0.00005 -0.00001 -0.00007 -0.00008 2.89301 R2 2.07016 -0.00001 0.00000 -0.00004 -0.00004 2.07012 R3 2.06906 -0.00005 0.00001 -0.00020 -0.00019 2.06888 R4 2.06996 -0.00007 -0.00002 -0.00016 -0.00018 2.06978 R5 2.91066 0.00019 -0.00008 0.00046 0.00038 2.91104 R6 2.07036 0.00008 0.00001 0.00022 0.00023 2.07060 R7 2.07947 0.00001 -0.00000 0.00008 0.00008 2.07955 R8 2.89074 -0.00005 -0.00001 0.00006 0.00005 2.89079 R9 2.88985 0.00015 -0.00003 0.00056 0.00052 2.89037 R10 3.52441 0.00014 0.00003 0.00041 0.00044 3.52485 R11 2.07354 -0.00001 0.00001 -0.00009 -0.00008 2.07346 R12 2.06840 -0.00003 -0.00001 -0.00008 -0.00009 2.06831 R13 2.06699 -0.00002 -0.00000 -0.00007 -0.00007 2.06692 R14 2.06404 -0.00000 0.00000 0.00001 0.00002 2.06406 R15 2.07495 -0.00000 0.00000 0.00000 0.00000 2.07496 R16 2.06726 0.00001 -0.00000 -0.00002 -0.00002 2.06723 A1 1.91944 0.00004 0.00000 0.00027 0.00027 1.91971 A2 1.95408 -0.00001 0.00002 -0.00019 -0.00017 1.95390 A3 1.94305 -0.00009 -0.00003 -0.00047 -0.00050 1.94255 A4 1.87540 -0.00000 -0.00002 0.00010 0.00009 1.87548 A5 1.88078 0.00001 0.00004 0.00000 0.00004 1.88082 A6 1.88830 0.00005 -0.00001 0.00031 0.00031 1.88860 A7 2.03590 -0.00009 0.00002 -0.00033 -0.00032 2.03558 A8 1.92253 -0.00078 0.00070 0.00014 0.00084 1.92338 A9 1.89878 0.00079 -0.00068 -0.00044 -0.00111 1.89767 A10 1.88691 0.00015 -0.00013 0.00153 0.00140 1.88831 A11 1.85579 0.00001 0.00003 -0.00047 -0.00044 1.85535 A12 1.85475 -0.00004 0.00004 -0.00051 -0.00046 1.85430 A13 1.93088 -0.00032 0.00027 -0.00072 -0.00045 1.93043 A14 1.97958 0.00005 0.00000 0.00041 0.00041 1.97999 A15 1.88059 0.00004 -0.00002 0.00079 0.00076 1.88135 A16 1.93201 0.00083 -0.00077 -0.00014 -0.00091 1.93110 A17 1.87045 -0.00066 0.00057 -0.00040 0.00017 1.87062 A18 1.86512 0.00000 0.00001 0.00007 0.00009 1.86521 A19 1.90702 -0.00001 0.00003 -0.00003 -0.00000 1.90702 A20 1.94214 -0.00001 -0.00002 0.00003 0.00002 1.94216 A21 1.94004 -0.00007 0.00001 -0.00062 -0.00061 1.93944 A22 1.88962 0.00005 -0.00002 0.00066 0.00065 1.89027 A23 1.89131 0.00003 -0.00002 0.00017 0.00016 1.89147 A24 1.89233 0.00002 0.00002 -0.00019 -0.00017 1.89215 A25 1.95320 -0.00003 -0.00001 -0.00005 -0.00006 1.95315 A26 1.90838 0.00003 -0.00002 0.00003 0.00002 1.90839 A27 1.93101 0.00003 0.00003 0.00003 0.00006 1.93107 A28 1.89173 -0.00002 0.00001 -0.00030 -0.00029 1.89144 A29 1.88883 0.00003 -0.00002 0.00046 0.00045 1.88927 A30 1.88918 -0.00003 0.00001 -0.00020 -0.00019 1.88899 D1 3.07135 -0.00036 0.00023 0.00311 0.00334 3.07469 D2 0.91259 0.00016 -0.00019 0.00115 0.00096 0.91354 D3 -1.11393 0.00020 -0.00025 0.00193 0.00168 -1.11226 D4 -1.12821 -0.00034 0.00023 0.00329 0.00352 -1.12469 D5 2.99621 0.00018 -0.00019 0.00133 0.00114 2.99735 D6 0.96969 0.00022 -0.00026 0.00211 0.00186 0.97155 D7 0.98805 -0.00035 0.00021 0.00323 0.00344 0.99148 D8 -1.17072 0.00018 -0.00021 0.00127 0.00105 -1.16966 D9 3.08595 0.00021 -0.00028 0.00205 0.00177 3.08772 D10 2.96706 0.00196 -0.00000 0.00000 0.00000 2.96706 D11 0.78410 0.00107 0.00081 0.00044 0.00126 0.78536 D12 -1.27666 0.00101 0.00081 -0.00041 0.00040 -1.27627 D13 -1.13918 0.00097 0.00084 0.00123 0.00208 -1.13711 D14 2.96105 0.00008 0.00165 0.00168 0.00333 2.96438 D15 0.90028 0.00002 0.00165 0.00082 0.00247 0.90276 D16 0.84638 0.00099 0.00085 0.00114 0.00199 0.84837 D17 -1.33657 0.00010 0.00166 0.00158 0.00324 -1.33333 D18 2.88584 0.00004 0.00166 0.00073 0.00238 2.88823 D19 -1.14648 -0.00033 0.00047 0.00105 0.00152 -1.14496 D20 0.93920 -0.00029 0.00045 0.00188 0.00233 0.94153 D21 3.05024 -0.00032 0.00046 0.00124 0.00171 3.05194 D22 1.06316 0.00011 0.00009 0.00094 0.00103 1.06420 D23 -3.13434 0.00016 0.00008 0.00177 0.00185 -3.13250 D24 -1.02330 0.00013 0.00009 0.00113 0.00122 -1.02208 D25 3.09099 0.00017 0.00003 0.00073 0.00076 3.09174 D26 -1.10652 0.00022 0.00002 0.00155 0.00157 -1.10495 D27 1.00452 0.00019 0.00003 0.00092 0.00094 1.00546 D28 -1.07499 0.00009 -0.00009 0.00089 0.00080 -1.07419 D29 1.02118 0.00006 -0.00010 0.00051 0.00041 1.02159 D30 3.10030 0.00005 -0.00008 0.00031 0.00023 3.10053 D31 3.02585 -0.00018 0.00017 0.00164 0.00181 3.02766 D32 -1.16117 -0.00021 0.00016 0.00127 0.00143 -1.15974 D33 0.91796 -0.00021 0.00018 0.00106 0.00124 0.91920 D34 0.99472 0.00017 -0.00011 0.00215 0.00204 0.99676 D35 3.09089 0.00014 -0.00012 0.00177 0.00165 3.09254 D36 -1.11317 0.00014 -0.00010 0.00157 0.00147 -1.11170 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007358 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy=-1.247881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784456 -0.657572 0.883561 2 6 0 0.411874 0.294492 0.961534 3 6 0 1.455031 0.004257 2.057251 4 6 0 2.699200 0.872039 1.859502 5 1 0 3.197003 0.583559 0.925223 6 1 0 2.437542 1.932921 1.796217 7 1 0 3.407179 0.739338 2.682593 8 1 0 -1.487538 -0.313555 0.117169 9 1 0 -0.480900 -1.675298 0.617701 10 1 0 -1.322809 -0.698905 1.836510 11 1 0 0.066326 1.327159 1.083102 12 1 0 0.952638 0.261591 0.003683 13 6 0 1.838261 -1.473136 2.156627 14 1 0 0.981115 -2.100217 2.411753 15 1 0 2.238940 -1.810628 1.191637 16 1 0 2.609622 -1.621082 2.918074 17 17 0 0.706122 0.480695 3.697792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530918 0.000000 3 C 2.613593 1.540458 0.000000 4 C 3.927853 2.524237 1.529741 0.000000 5 H 4.170630 2.800326 2.156743 1.097226 0.000000 6 H 4.233777 2.735778 2.180186 1.094504 1.776567 7 H 4.770500 3.483071 2.177676 1.093765 1.776736 8 H 1.095459 2.165742 3.538876 4.687231 4.837633 9 H 1.094803 2.189826 2.939565 4.259582 4.327121 10 H 1.095283 2.182096 2.873946 4.317981 4.785798 11 H 2.168595 1.095712 2.151172 2.782438 3.221647 12 H 2.153262 1.100449 2.129733 2.620533 2.447463 13 C 3.027290 2.566581 1.529520 2.515820 2.755455 14 H 2.744783 2.856886 2.186111 3.477227 3.784519 15 H 3.250442 2.796900 2.158150 2.802604 2.592488 16 H 4.072758 3.511064 2.171595 2.710029 3.029342 17 Cl 3.381918 2.758326 1.865270 2.739493 3.728567 6 7 8 9 10 6 H 0.000000 7 H 1.774965 0.000000 8 H 4.824118 5.625677 0.000000 9 H 4.788053 5.021096 1.765842 0.000000 10 H 4.590030 5.015694 1.769679 1.774162 0.000000 11 H 2.549147 3.750361 2.457532 3.087200 2.569486 12 H 2.865565 3.664638 2.509608 2.486682 3.075625 13 C 3.477106 2.762822 4.070007 2.790639 3.270210 14 H 4.332005 3.744624 3.814646 2.353012 2.757290 15 H 3.797252 3.176485 4.157205 2.783029 3.786535 16 H 3.730834 2.502625 5.132390 3.853049 4.181412 17 Cl 2.953433 2.897108 4.273621 3.942625 2.995395 11 12 13 14 15 11 H 0.000000 12 H 1.756739 0.000000 13 C 3.483370 2.903235 0.000000 14 H 3.788016 3.373092 1.092253 0.000000 15 H 3.818082 2.712914 1.098021 1.776138 0.000000 16 H 4.304371 3.844962 1.093933 1.771431 1.775927 17 Cl 2.821781 3.708803 2.733932 2.896658 3.725656 16 17 16 H 0.000000 17 Cl 2.940874 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0432706 2.2951295 1.8726830 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.9723332314 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.96D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000770 0.000912 0.001114 Rot= 1.000000 -0.000173 -0.000091 -0.000041 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370949366 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001213288 0.001391675 0.001507563 2 6 0.001406250 -0.001447458 -0.001719734 3 6 0.000712806 -0.001563105 -0.001093389 4 6 -0.000933800 0.001643212 0.001285416 5 1 -0.000000571 -0.000009631 0.000010876 6 1 0.000002152 -0.000004538 0.000010304 7 1 0.000010781 0.000000152 0.000007450 8 1 -0.000004638 -0.000002063 -0.000000415 9 1 0.000002464 0.000002986 0.000004891 10 1 -0.000004358 0.000006018 -0.000001262 11 1 0.000001369 -0.000009303 -0.000006532 12 1 0.000011932 0.000000726 -0.000002301 13 6 -0.000006535 -0.000004579 0.000001568 14 1 0.000004939 0.000000384 -0.000000596 15 1 -0.000001348 -0.000003039 -0.000000491 16 1 0.000001911 0.000004078 -0.000001615 17 17 0.000009935 -0.000005514 -0.000001734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719734 RMS 0.000658045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042321 RMS 0.000392453 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 35 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.30D-06 DEPred=-1.25D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 1.2810D+00 3.5172D-02 Trust test= 1.04D+00 RLast= 1.17D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00352 0.00407 0.00526 0.01613 0.03864 Eigenvalues --- 0.04402 0.05013 0.05376 0.05479 0.05517 Eigenvalues --- 0.05708 0.05746 0.06937 0.07508 0.07951 Eigenvalues --- 0.11803 0.13028 0.13329 0.13684 0.14287 Eigenvalues --- 0.14746 0.15361 0.16163 0.16534 0.16794 Eigenvalues --- 0.17816 0.18208 0.20316 0.25986 0.28951 Eigenvalues --- 0.29340 0.30615 0.33341 0.33578 0.33817 Eigenvalues --- 0.34034 0.34258 0.34320 0.34385 0.34499 Eigenvalues --- 0.34621 0.34756 0.34960 0.364391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.96591282D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10102 -0.10102 Iteration 1 RMS(Cart)= 0.00031351 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89301 0.00001 -0.00001 0.00001 0.00001 2.89302 R2 2.07012 0.00000 -0.00000 0.00001 0.00001 2.07013 R3 2.06888 -0.00000 -0.00002 0.00000 -0.00002 2.06886 R4 2.06978 0.00000 -0.00002 0.00002 0.00001 2.06979 R5 2.91104 0.00001 0.00004 -0.00001 0.00002 2.91107 R6 2.07060 -0.00001 0.00002 -0.00005 -0.00003 2.07057 R7 2.07955 0.00001 0.00001 0.00003 0.00004 2.07958 R8 2.89079 0.00000 0.00000 0.00003 0.00003 2.89082 R9 2.89037 0.00000 0.00005 -0.00002 0.00003 2.89040 R10 3.52485 -0.00001 0.00004 -0.00015 -0.00011 3.52474 R11 2.07346 -0.00001 -0.00001 -0.00002 -0.00003 2.07343 R12 2.06831 -0.00001 -0.00001 -0.00001 -0.00002 2.06830 R13 2.06692 0.00001 -0.00001 0.00005 0.00004 2.06696 R14 2.06406 -0.00000 0.00000 -0.00001 -0.00001 2.06405 R15 2.07496 0.00000 0.00000 0.00001 0.00001 2.07497 R16 2.06723 -0.00000 -0.00000 0.00000 -0.00000 2.06723 A1 1.91971 0.00001 0.00003 0.00000 0.00003 1.91974 A2 1.95390 -0.00000 -0.00002 -0.00000 -0.00002 1.95388 A3 1.94255 -0.00000 -0.00005 0.00003 -0.00003 1.94253 A4 1.87548 0.00000 0.00001 0.00001 0.00002 1.87550 A5 1.88082 -0.00000 0.00000 -0.00003 -0.00003 1.88079 A6 1.88860 0.00000 0.00003 -0.00001 0.00003 1.88863 A7 2.03558 0.00002 -0.00003 0.00015 0.00012 2.03570 A8 1.92338 -0.00082 0.00009 -0.00008 0.00001 1.92338 A9 1.89767 0.00083 -0.00011 0.00011 -0.00000 1.89766 A10 1.88831 0.00004 0.00014 -0.00007 0.00007 1.88838 A11 1.85535 -0.00004 -0.00004 -0.00012 -0.00016 1.85519 A12 1.85430 -0.00001 -0.00005 -0.00000 -0.00005 1.85425 A13 1.93043 -0.00026 -0.00005 0.00003 -0.00001 1.93042 A14 1.97999 -0.00004 0.00004 -0.00009 -0.00005 1.97994 A15 1.88135 0.00001 0.00008 0.00004 0.00012 1.88147 A16 1.93110 0.00092 -0.00009 0.00004 -0.00005 1.93105 A17 1.87062 -0.00069 0.00002 -0.00001 0.00001 1.87063 A18 1.86521 0.00002 0.00001 -0.00002 -0.00001 1.86520 A19 1.90702 -0.00001 -0.00000 -0.00003 -0.00003 1.90699 A20 1.94216 0.00000 0.00000 0.00002 0.00002 1.94218 A21 1.93944 0.00000 -0.00006 0.00004 -0.00002 1.93941 A22 1.89027 0.00001 0.00007 0.00007 0.00014 1.89041 A23 1.89147 -0.00000 0.00002 -0.00006 -0.00004 1.89143 A24 1.89215 -0.00000 -0.00002 -0.00004 -0.00006 1.89209 A25 1.95315 0.00000 -0.00001 0.00003 0.00003 1.95317 A26 1.90839 0.00000 0.00000 0.00002 0.00002 1.90841 A27 1.93107 -0.00001 0.00001 -0.00004 -0.00003 1.93104 A28 1.89144 -0.00000 -0.00003 -0.00000 -0.00003 1.89141 A29 1.88927 0.00000 0.00004 -0.00001 0.00003 1.88930 A30 1.88899 0.00000 -0.00002 0.00000 -0.00002 1.88898 D1 3.07469 -0.00041 0.00034 0.00038 0.00071 3.07541 D2 0.91354 0.00022 0.00010 0.00043 0.00053 0.91407 D3 -1.11226 0.00020 0.00017 0.00041 0.00058 -1.11167 D4 -1.12469 -0.00041 0.00036 0.00039 0.00075 -1.12394 D5 2.99735 0.00022 0.00011 0.00044 0.00056 2.99791 D6 0.97155 0.00020 0.00019 0.00043 0.00061 0.97216 D7 0.99148 -0.00041 0.00035 0.00040 0.00075 0.99223 D8 -1.16966 0.00022 0.00011 0.00045 0.00056 -1.16910 D9 3.08772 0.00020 0.00018 0.00044 0.00061 3.08833 D10 2.96706 0.00204 0.00000 0.00000 0.00000 2.96706 D11 0.78536 0.00107 0.00013 -0.00001 0.00012 0.78548 D12 -1.27627 0.00107 0.00004 0.00004 0.00008 -1.27619 D13 -1.13711 0.00099 0.00021 -0.00006 0.00015 -1.13695 D14 2.96438 0.00001 0.00034 -0.00007 0.00027 2.96465 D15 0.90276 0.00001 0.00025 -0.00002 0.00023 0.90298 D16 0.84837 0.00098 0.00020 -0.00015 0.00005 0.84842 D17 -1.33333 0.00001 0.00033 -0.00016 0.00017 -1.33316 D18 2.88823 0.00001 0.00024 -0.00011 0.00013 2.88836 D19 -1.14496 -0.00033 0.00015 -0.00018 -0.00003 -1.14499 D20 0.94153 -0.00032 0.00024 -0.00010 0.00014 0.94167 D21 3.05194 -0.00032 0.00017 -0.00011 0.00006 3.05200 D22 1.06420 0.00010 0.00010 -0.00024 -0.00014 1.06406 D23 -3.13250 0.00011 0.00019 -0.00016 0.00003 -3.13247 D24 -1.02208 0.00011 0.00012 -0.00018 -0.00005 -1.02214 D25 3.09174 0.00021 0.00008 -0.00024 -0.00017 3.09158 D26 -1.10495 0.00022 0.00016 -0.00016 -0.00000 -1.10495 D27 1.00546 0.00022 0.00010 -0.00018 -0.00008 1.00538 D28 -1.07419 0.00011 0.00008 -0.00034 -0.00026 -1.07445 D29 1.02159 0.00012 0.00004 -0.00031 -0.00027 1.02133 D30 3.10053 0.00011 0.00002 -0.00032 -0.00029 3.10024 D31 3.02766 -0.00023 0.00018 -0.00035 -0.00016 3.02750 D32 -1.15974 -0.00023 0.00014 -0.00032 -0.00017 -1.15991 D33 0.91920 -0.00023 0.00013 -0.00032 -0.00020 0.91900 D34 0.99676 0.00011 0.00021 -0.00035 -0.00015 0.99661 D35 3.09254 0.00011 0.00017 -0.00032 -0.00016 3.09238 D36 -1.11170 0.00011 0.00015 -0.00033 -0.00018 -1.11189 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-3.105111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5405 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0957 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1004 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5295 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8653 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0923 -DE/DX = 0.0 ! ! R15 R(13,15) 1.098 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.9914 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9505 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4572 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7629 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.209 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6304 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.2013 -DE/DX = -0.0008 ! ! A9 A(1,2,12) 108.7282 -DE/DX = 0.0008 ! ! A10 A(3,2,11) 108.1923 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.3035 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2435 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6055 -DE/DX = -0.0003 ! ! A14 A(2,3,13) 113.4451 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.7934 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.6439 -DE/DX = 0.0009 ! ! A17 A(4,3,17) 107.1784 -DE/DX = -0.0007 ! ! A18 A(13,3,17) 106.8684 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.2641 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2775 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1215 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3046 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3732 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4124 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.9071 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3428 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.6422 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3716 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2473 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2314 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.1668 -DE/DX = -0.0004 ! ! D2 D(8,1,2,11) 52.3422 -DE/DX = 0.0002 ! ! D3 D(8,1,2,12) -63.7276 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -64.44 -DE/DX = -0.0004 ! ! D5 D(9,1,2,11) 171.7354 -DE/DX = 0.0002 ! ! D6 D(9,1,2,12) 55.6655 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 56.8077 -DE/DX = -0.0004 ! ! D8 D(10,1,2,11) -67.0169 -DE/DX = 0.0002 ! ! D9 D(10,1,2,12) 176.9133 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 169.9998 -DE/DX = 0.002 ! ! D11 D(1,2,3,13) 44.9979 -DE/DX = 0.0011 ! ! D12 D(1,2,3,17) -73.1246 -DE/DX = 0.0011 ! ! D13 D(11,2,3,4) -65.1515 -DE/DX = 0.001 ! ! D14 D(11,2,3,13) 169.8466 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 51.7241 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 48.6078 -DE/DX = 0.001 ! ! D17 D(12,2,3,13) -76.3942 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 165.4833 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -65.6014 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) 53.9456 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 174.8635 -DE/DX = -0.0003 ! ! D22 D(13,3,4,5) 60.9741 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) -179.4788 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -58.561 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) 177.1439 -DE/DX = 0.0002 ! ! D26 D(17,3,4,6) -63.309 -DE/DX = 0.0002 ! ! D27 D(17,3,4,7) 57.6088 -DE/DX = 0.0002 ! ! D28 D(2,3,13,14) -61.5464 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 58.5329 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) 177.6475 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 173.4724 -DE/DX = -0.0002 ! ! D32 D(4,3,13,15) -66.4484 -DE/DX = -0.0002 ! ! D33 D(4,3,13,16) 52.6662 -DE/DX = -0.0002 ! ! D34 D(17,3,13,14) 57.1102 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) 177.1895 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -63.6959 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01138237 RMS(Int)= 0.00788696 Iteration 2 RMS(Cart)= 0.00010309 RMS(Int)= 0.00788674 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00788674 Iteration 1 RMS(Cart)= 0.00763640 RMS(Int)= 0.00528218 Iteration 2 RMS(Cart)= 0.00512192 RMS(Int)= 0.00583688 Iteration 3 RMS(Cart)= 0.00343420 RMS(Int)= 0.00671585 Iteration 4 RMS(Cart)= 0.00230208 RMS(Int)= 0.00745597 Iteration 5 RMS(Cart)= 0.00154293 RMS(Int)= 0.00800055 Iteration 6 RMS(Cart)= 0.00103402 RMS(Int)= 0.00838285 Iteration 7 RMS(Cart)= 0.00069292 RMS(Int)= 0.00864573 Iteration 8 RMS(Cart)= 0.00046432 RMS(Int)= 0.00882460 Iteration 9 RMS(Cart)= 0.00031113 RMS(Int)= 0.00894560 Iteration 10 RMS(Cart)= 0.00020847 RMS(Int)= 0.00902717 Iteration 11 RMS(Cart)= 0.00013969 RMS(Int)= 0.00908204 Iteration 12 RMS(Cart)= 0.00009360 RMS(Int)= 0.00911890 Iteration 13 RMS(Cart)= 0.00006271 RMS(Int)= 0.00914364 Iteration 14 RMS(Cart)= 0.00004202 RMS(Int)= 0.00916024 Iteration 15 RMS(Cart)= 0.00002816 RMS(Int)= 0.00917136 Iteration 16 RMS(Cart)= 0.00001886 RMS(Int)= 0.00917882 Iteration 17 RMS(Cart)= 0.00001264 RMS(Int)= 0.00918382 Iteration 18 RMS(Cart)= 0.00000847 RMS(Int)= 0.00918717 Iteration 19 RMS(Cart)= 0.00000567 RMS(Int)= 0.00918942 Iteration 20 RMS(Cart)= 0.00000380 RMS(Int)= 0.00919092 Iteration 21 RMS(Cart)= 0.00000255 RMS(Int)= 0.00919193 Iteration 22 RMS(Cart)= 0.00000171 RMS(Int)= 0.00919261 Iteration 23 RMS(Cart)= 0.00000114 RMS(Int)= 0.00919306 Iteration 24 RMS(Cart)= 0.00000077 RMS(Int)= 0.00919336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794012 -0.641613 0.897555 2 6 0 0.435394 0.269929 0.939162 3 6 0 1.471049 -0.018964 2.042349 4 6 0 2.686608 0.893561 1.868637 5 1 0 3.206908 0.630386 0.939120 6 1 0 2.388723 1.945176 1.810180 7 1 0 3.387638 0.778885 2.700392 8 1 0 -1.495316 -0.289937 0.133001 9 1 0 -0.529270 -1.674784 0.650112 10 1 0 -1.320430 -0.643776 1.858119 11 1 0 0.091588 1.304083 1.052649 12 1 0 0.982702 0.230528 -0.014746 13 6 0 1.847460 -1.497714 2.147706 14 1 0 0.985274 -2.121125 2.394702 15 1 0 2.256877 -1.838114 1.187408 16 1 0 2.610272 -1.647567 2.917356 17 17 0 0.713682 0.466701 3.676230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531038 0.000000 3 C 2.613186 1.540474 0.000000 4 C 3.926127 2.514121 1.529857 0.000000 5 H 4.198460 2.794856 2.156844 1.097257 0.000000 6 H 4.201686 2.716730 2.180338 1.094554 1.776751 7 H 4.770139 3.475156 2.177819 1.093805 1.776737 8 H 1.095467 2.165868 3.538129 4.679913 4.858779 9 H 1.094878 2.189985 2.946411 4.292210 4.399586 10 H 1.095355 2.182259 2.866476 4.291837 4.792164 11 H 2.143379 1.095700 2.152410 2.751090 3.189354 12 H 2.179365 1.100472 2.128936 2.624889 2.452925 13 C 3.045186 2.564970 1.529539 2.549557 2.799569 14 H 2.756131 2.852736 2.186141 3.501373 3.824289 15 H 3.289917 2.797011 2.158185 2.847945 2.656633 16 H 4.084200 3.510005 2.171594 2.750085 3.075461 17 Cl 3.350005 2.758207 1.865219 2.709620 3.706041 6 7 8 9 10 6 H 0.000000 7 H 1.774977 0.000000 8 H 4.784811 5.619352 0.000000 9 H 4.792134 5.056313 1.765913 0.000000 10 H 4.523581 4.989918 1.769695 1.774315 0.000000 11 H 2.502336 3.722208 2.430003 3.069389 2.537071 12 H 2.871806 3.668295 2.536392 2.521568 3.094583 13 C 3.501483 2.803660 4.085574 2.814780 3.293721 14 H 4.341214 3.778208 3.823855 2.353010 2.790475 15 H 3.836472 3.227449 4.193755 2.842178 3.830590 16 H 3.765996 2.557154 5.143117 3.872708 4.192851 17 Cl 2.910978 2.863521 4.243424 3.910023 2.945556 11 12 13 14 15 11 H 0.000000 12 H 1.756684 0.000000 13 C 3.483146 2.900143 0.000000 14 H 3.785741 3.366856 1.092251 0.000000 15 H 3.818382 2.710715 1.098029 1.776127 0.000000 16 H 4.305014 3.843625 1.093938 1.771453 1.775928 17 Cl 2.823364 3.708295 2.735099 2.900504 3.726642 16 17 16 H 0.000000 17 Cl 2.939911 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0425995 2.2996606 1.8899599 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2881406236 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.04D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.006025 -0.007616 -0.013912 Rot= 1.000000 -0.000744 -0.000272 -0.000195 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370921959 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000783036 -0.001144067 -0.001381171 2 6 -0.002106566 0.000899386 0.001633118 3 6 -0.002495040 0.003105306 0.000066095 4 6 0.001955521 -0.002736835 -0.000362889 5 1 0.000552522 0.000165072 -0.000260656 6 1 -0.000463480 -0.000694659 0.000117316 7 1 0.000211962 -0.000076106 -0.000156390 8 1 0.000033703 -0.000103025 -0.000080644 9 1 -0.000487737 -0.000422795 -0.000028280 10 1 0.000639517 0.000375889 -0.000107596 11 1 0.002369800 0.001198840 0.000017016 12 1 -0.001834051 -0.001903845 -0.000480314 13 6 0.002784056 0.001998966 -0.000489628 14 1 -0.000163117 0.000552608 -0.000067713 15 1 0.000058236 -0.000026727 -0.000062612 16 1 0.000115638 -0.000115196 0.000010324 17 17 -0.001954000 -0.001072811 0.001634025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105306 RMS 0.001216840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004128298 RMS 0.000977356 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00352 0.00407 0.00526 0.01609 0.03823 Eigenvalues --- 0.04423 0.05013 0.05377 0.05476 0.05517 Eigenvalues --- 0.05707 0.05746 0.06947 0.07529 0.07949 Eigenvalues --- 0.11825 0.13032 0.13334 0.13632 0.14275 Eigenvalues --- 0.14759 0.15346 0.16162 0.16533 0.16794 Eigenvalues --- 0.17810 0.18187 0.20348 0.25971 0.28940 Eigenvalues --- 0.29340 0.30616 0.33363 0.33578 0.33820 Eigenvalues --- 0.34034 0.34258 0.34320 0.34385 0.34497 Eigenvalues --- 0.34620 0.34757 0.34960 0.364991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.41603591D-04 EMin= 3.51573757D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02734813 RMS(Int)= 0.00042681 Iteration 2 RMS(Cart)= 0.00044745 RMS(Int)= 0.00008969 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008969 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89324 0.00004 0.00000 -0.00005 -0.00005 2.89319 R2 2.07013 0.00000 0.00000 0.00008 0.00008 2.07021 R3 2.06902 0.00029 0.00000 0.00017 0.00017 2.06919 R4 2.06992 -0.00040 0.00000 -0.00087 -0.00087 2.06905 R5 2.91107 0.00051 0.00000 -0.00226 -0.00226 2.90881 R6 2.07057 0.00039 0.00000 0.00041 0.00041 2.07098 R7 2.07959 -0.00043 0.00000 0.00032 0.00032 2.07992 R8 2.89101 -0.00013 0.00000 -0.00012 -0.00012 2.89089 R9 2.89041 -0.00168 0.00000 -0.00080 -0.00080 2.88961 R10 3.52475 0.00195 0.00000 0.00135 0.00135 3.52610 R11 2.07352 0.00044 0.00000 0.00008 0.00008 2.07360 R12 2.06841 -0.00055 0.00000 -0.00065 -0.00065 2.06775 R13 2.06699 0.00003 0.00000 0.00031 0.00031 2.06731 R14 2.06406 -0.00020 0.00000 0.00006 0.00006 2.06412 R15 2.07497 0.00008 0.00000 0.00006 0.00006 2.07503 R16 2.06724 0.00010 0.00000 -0.00003 -0.00003 2.06721 A1 1.91973 0.00007 0.00000 0.00027 0.00027 1.92000 A2 1.95390 0.00101 0.00000 0.00064 0.00064 1.95454 A3 1.94255 -0.00110 0.00000 -0.00184 -0.00184 1.94071 A4 1.87549 -0.00038 0.00000 -0.00047 -0.00047 1.87502 A5 1.88074 0.00037 0.00000 0.00136 0.00136 1.88210 A6 1.88866 0.00002 0.00000 0.00012 0.00012 1.88877 A7 2.03494 0.00037 0.00000 0.00265 0.00247 2.03740 A8 1.88892 0.00192 0.00000 0.02870 0.02873 1.91765 A9 1.93316 -0.00213 0.00000 -0.02838 -0.02831 1.90485 A10 1.88997 -0.00166 0.00000 -0.00420 -0.00444 1.88553 A11 1.85426 0.00134 0.00000 0.00015 -0.00002 1.85424 A12 1.85420 0.00009 0.00000 0.00062 0.00084 1.85504 A13 1.91878 0.00206 0.00000 0.01196 0.01168 1.93046 A14 1.97805 0.00133 0.00000 -0.00024 -0.00026 1.97778 A15 1.88126 -0.00128 0.00000 0.00099 0.00076 1.88202 A16 1.97029 -0.00413 0.00000 -0.03292 -0.03283 1.93746 A17 1.84085 0.00188 0.00000 0.02321 0.02311 1.86396 A18 1.86640 0.00022 0.00000 -0.00007 0.00014 1.86654 A19 1.90698 0.00077 0.00000 0.00093 0.00093 1.90791 A20 1.94218 -0.00108 0.00000 -0.00056 -0.00056 1.94161 A21 1.93945 0.00027 0.00000 -0.00023 -0.00023 1.93922 A22 1.89046 0.00012 0.00000 0.00096 0.00096 1.89142 A23 1.89138 -0.00041 0.00000 -0.00109 -0.00109 1.89029 A24 1.89206 0.00034 0.00000 -0.00000 -0.00000 1.89206 A25 1.95317 -0.00084 0.00000 -0.00056 -0.00056 1.95261 A26 1.90841 0.00011 0.00000 -0.00057 -0.00057 1.90783 A27 1.93104 0.00032 0.00000 0.00105 0.00105 1.93209 A28 1.89142 0.00028 0.00000 -0.00021 -0.00021 1.89121 A29 1.88930 0.00025 0.00000 0.00001 0.00001 1.88931 A30 1.88898 -0.00010 0.00000 0.00029 0.00029 1.88927 D1 3.05759 -0.00036 0.00000 0.01950 0.01953 3.07712 D2 0.92312 0.00003 0.00000 0.00022 0.00008 0.92320 D3 -1.10293 -0.00002 0.00000 -0.00161 -0.00149 -1.10441 D4 -1.14177 -0.00014 0.00000 0.01950 0.01953 -1.12225 D5 3.00694 0.00026 0.00000 0.00022 0.00008 3.00702 D6 0.98089 0.00020 0.00000 -0.00161 -0.00149 0.97941 D7 0.97446 -0.00017 0.00000 0.01880 0.01882 0.99329 D8 -1.16001 0.00022 0.00000 -0.00049 -0.00063 -1.16063 D9 3.09713 0.00017 0.00000 -0.00231 -0.00219 3.09494 D10 3.05432 -0.00226 0.00000 0.00000 -0.00000 3.05432 D11 0.83114 0.00055 0.00000 0.03460 0.03468 0.86582 D12 -1.23076 0.00033 0.00000 0.03418 0.03417 -1.19659 D13 -1.09494 -0.00078 0.00000 0.03648 0.03643 -1.05851 D14 2.96507 0.00203 0.00000 0.07108 0.07110 3.03617 D15 0.90317 0.00181 0.00000 0.07066 0.07059 0.97376 D16 0.89067 -0.00079 0.00000 0.03532 0.03533 0.92599 D17 -1.33252 0.00202 0.00000 0.06992 0.07001 -1.26251 D18 2.88877 0.00180 0.00000 0.06951 0.06949 2.95827 D19 -1.15878 0.00019 0.00000 0.01971 0.01981 -1.13897 D20 0.92793 0.00017 0.00000 0.02116 0.02126 0.94918 D21 3.03825 0.00005 0.00000 0.02062 0.02071 3.05896 D22 1.06871 0.00041 0.00000 0.00332 0.00339 1.07211 D23 -3.12776 0.00039 0.00000 0.00477 0.00484 -3.12292 D24 -1.01745 0.00027 0.00000 0.00422 0.00430 -1.01315 D25 3.10067 -0.00032 0.00000 0.00028 0.00011 3.10078 D26 -1.09581 -0.00034 0.00000 0.00173 0.00156 -1.09425 D27 1.01451 -0.00046 0.00000 0.00118 0.00101 1.01552 D28 -1.06936 0.00041 0.00000 -0.00342 -0.00333 -1.07269 D29 1.02641 0.00029 0.00000 -0.00442 -0.00432 1.02209 D30 3.10533 0.00043 0.00000 -0.00378 -0.00369 3.10164 D31 3.01785 -0.00007 0.00000 0.00793 0.00790 3.02576 D32 -1.16956 -0.00018 0.00000 0.00694 0.00691 -1.16266 D33 0.90935 -0.00004 0.00000 0.00757 0.00754 0.91690 D34 1.00113 -0.00026 0.00000 -0.00239 -0.00246 0.99868 D35 3.09691 -0.00037 0.00000 -0.00339 -0.00346 3.09345 D36 -1.10736 -0.00023 0.00000 -0.00275 -0.00282 -1.11018 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.097286 0.001800 NO RMS Displacement 0.027378 0.001200 NO Predicted change in Energy=-4.336443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807938 -0.635288 0.904799 2 6 0 0.426949 0.269058 0.939563 3 6 0 1.459363 -0.010964 2.046396 4 6 0 2.686783 0.886317 1.877305 5 1 0 3.201758 0.624848 0.944296 6 1 0 2.402784 1.941979 1.830285 7 1 0 3.388698 0.754005 2.705909 8 1 0 -1.496227 -0.299874 0.121286 9 1 0 -0.547476 -1.676660 0.688800 10 1 0 -1.345813 -0.607611 1.858065 11 1 0 0.118678 1.317597 1.020586 12 1 0 0.967150 0.179046 -0.015160 13 6 0 1.864525 -1.482581 2.137943 14 1 0 1.013506 -2.125045 2.374780 15 1 0 2.283491 -1.804424 1.175331 16 1 0 2.627310 -1.626417 2.908746 17 17 0 0.681609 0.441669 3.681001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531011 0.000000 3 C 2.614130 1.539276 0.000000 4 C 3.933716 2.523335 1.529792 0.000000 5 H 4.203232 2.797530 2.157504 1.097302 0.000000 6 H 4.219901 2.737878 2.179618 1.094208 1.777125 7 H 4.773456 3.482400 2.177721 1.093972 1.776206 8 H 1.095507 2.166071 3.539071 4.689160 4.858345 9 H 1.094967 2.190481 2.940241 4.294395 4.406697 10 H 1.094893 2.180569 2.874103 4.300468 4.799410 11 H 2.164667 1.095915 2.148208 2.741375 3.160871 12 H 2.158796 1.100644 2.128002 2.653073 2.472402 13 C 3.062778 2.563392 1.529116 2.521055 2.766630 14 H 2.774505 2.852302 2.185397 3.480752 3.794290 15 H 3.316172 2.793146 2.157416 2.809893 2.607289 16 H 4.098666 3.508860 2.171966 2.716843 3.042572 17 Cl 3.329547 2.758646 1.865934 2.733451 3.724817 6 7 8 9 10 6 H 0.000000 7 H 1.774831 0.000000 8 H 4.811327 5.626137 0.000000 9 H 4.806410 5.046814 1.765712 0.000000 10 H 4.533560 4.998843 1.770233 1.774088 0.000000 11 H 2.502520 3.721691 2.456190 3.085356 2.559792 12 H 2.928250 3.687640 2.513206 2.496658 3.078571 13 C 3.480228 2.765503 4.093941 2.820538 3.339188 14 H 4.332118 3.747013 3.835132 2.340992 2.852365 15 H 3.805093 3.179578 4.202492 2.875310 3.882053 16 H 3.734560 2.507441 5.151039 3.874268 4.234100 17 Cl 2.939136 2.894251 4.238446 3.866683 2.921391 11 12 13 14 15 11 H 0.000000 12 H 1.757548 0.000000 13 C 3.483887 2.863938 0.000000 14 H 3.806093 3.320060 1.092284 0.000000 15 H 3.802286 2.661612 1.098060 1.776045 0.000000 16 H 4.304138 3.816419 1.093923 1.771472 1.776127 17 Cl 2.856913 3.716465 2.735518 2.899033 3.726841 16 17 16 H 0.000000 17 Cl 2.942637 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0154358 2.3241624 1.8817816 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.1908159756 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.05D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.007089 0.010076 -0.001278 Rot= 0.999991 -0.003318 0.001538 -0.001973 Ang= -0.48 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371355721 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487498 0.000763265 0.000713752 2 6 0.000703241 -0.000633754 -0.000923005 3 6 0.000348339 -0.000817083 -0.000505959 4 6 -0.000412015 0.000582500 0.000820870 5 1 0.000006212 0.000060084 -0.000105667 6 1 -0.000040040 0.000021441 -0.000058062 7 1 -0.000095245 -0.000037146 -0.000078348 8 1 0.000066214 0.000004570 -0.000007333 9 1 -0.000031494 -0.000046279 0.000024263 10 1 0.000034793 -0.000019200 -0.000055078 11 1 -0.000025319 0.000135158 -0.000063609 12 1 -0.000211862 -0.000078371 0.000041409 13 6 0.000206109 0.000054663 -0.000022555 14 1 -0.000038752 -0.000003249 0.000000306 15 1 0.000025768 0.000024151 0.000040494 16 1 -0.000019228 -0.000034956 0.000021445 17 17 -0.000029222 0.000024205 0.000157076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923005 RMS 0.000328679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923122 RMS 0.000187833 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.34D-04 DEPred=-4.34D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.2810D+00 5.2676D-01 Trust test= 1.00D+00 RLast= 1.76D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00406 0.00527 0.01635 0.03857 Eigenvalues --- 0.04402 0.05013 0.05378 0.05481 0.05517 Eigenvalues --- 0.05708 0.05746 0.06988 0.07502 0.07948 Eigenvalues --- 0.11739 0.13033 0.13331 0.13651 0.14286 Eigenvalues --- 0.14718 0.15345 0.16146 0.16533 0.16775 Eigenvalues --- 0.17787 0.18143 0.20369 0.25923 0.28914 Eigenvalues --- 0.29391 0.30614 0.33335 0.33580 0.33816 Eigenvalues --- 0.34034 0.34258 0.34320 0.34383 0.34505 Eigenvalues --- 0.34620 0.34753 0.34961 0.364341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.92899827D-06 EMin= 3.51004934D-03 Quartic linear search produced a step of 0.03207. Iteration 1 RMS(Cart)= 0.00281737 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89319 -0.00009 -0.00000 -0.00018 -0.00018 2.89301 R2 2.07021 -0.00003 0.00000 -0.00010 -0.00010 2.07011 R3 2.06919 0.00003 0.00001 0.00006 0.00007 2.06925 R4 2.06905 -0.00007 -0.00003 -0.00013 -0.00016 2.06889 R5 2.90881 0.00018 -0.00007 0.00045 0.00038 2.90919 R6 2.07098 0.00013 0.00001 0.00035 0.00037 2.07135 R7 2.07992 -0.00013 0.00001 -0.00041 -0.00040 2.07952 R8 2.89089 -0.00013 -0.00000 -0.00033 -0.00034 2.89055 R9 2.88961 0.00001 -0.00003 0.00005 0.00002 2.88963 R10 3.52610 0.00016 0.00004 0.00065 0.00069 3.52680 R11 2.07360 0.00008 0.00000 0.00022 0.00022 2.07382 R12 2.06775 0.00003 -0.00002 0.00010 0.00008 2.06784 R13 2.06731 -0.00012 0.00001 -0.00034 -0.00033 2.06698 R14 2.06412 0.00003 0.00000 0.00013 0.00013 2.06425 R15 2.07503 -0.00003 0.00000 -0.00010 -0.00010 2.07493 R16 2.06721 0.00001 -0.00000 -0.00002 -0.00002 2.06719 A1 1.92000 -0.00008 0.00001 -0.00047 -0.00046 1.91954 A2 1.95454 0.00007 0.00002 0.00027 0.00029 1.95482 A3 1.94071 0.00001 -0.00006 0.00035 0.00029 1.94101 A4 1.87502 0.00000 -0.00002 -0.00008 -0.00010 1.87492 A5 1.88210 0.00004 0.00004 0.00025 0.00029 1.88239 A6 1.88877 -0.00004 0.00000 -0.00033 -0.00033 1.88845 A7 2.03740 -0.00009 0.00008 -0.00045 -0.00038 2.03703 A8 1.91765 -0.00035 0.00092 -0.00028 0.00064 1.91830 A9 1.90485 0.00029 -0.00091 -0.00087 -0.00178 1.90307 A10 1.88553 0.00008 -0.00014 0.00104 0.00089 1.88642 A11 1.85424 0.00012 -0.00000 0.00063 0.00063 1.85487 A12 1.85504 -0.00002 0.00003 -0.00001 0.00002 1.85506 A13 1.93046 -0.00019 0.00037 -0.00074 -0.00038 1.93009 A14 1.97778 0.00012 -0.00001 0.00086 0.00085 1.97863 A15 1.88202 0.00000 0.00002 0.00048 0.00050 1.88251 A16 1.93746 0.00033 -0.00105 -0.00016 -0.00121 1.93625 A17 1.86396 -0.00029 0.00074 -0.00044 0.00029 1.86425 A18 1.86654 -0.00001 0.00000 -0.00002 -0.00001 1.86653 A19 1.90791 0.00005 0.00003 0.00009 0.00012 1.90803 A20 1.94161 -0.00004 -0.00002 -0.00019 -0.00020 1.94141 A21 1.93922 -0.00006 -0.00001 -0.00010 -0.00011 1.93910 A22 1.89142 -0.00004 0.00003 -0.00073 -0.00069 1.89073 A23 1.89029 0.00003 -0.00004 0.00041 0.00037 1.89066 A24 1.89206 0.00007 -0.00000 0.00052 0.00052 1.89258 A25 1.95261 -0.00004 -0.00002 0.00004 0.00002 1.95264 A26 1.90783 -0.00000 -0.00002 -0.00004 -0.00006 1.90778 A27 1.93209 0.00005 0.00003 -0.00002 0.00002 1.93211 A28 1.89121 0.00002 -0.00001 0.00021 0.00021 1.89141 A29 1.88931 -0.00001 0.00000 -0.00023 -0.00023 1.88908 A30 1.88927 -0.00002 0.00001 0.00004 0.00005 1.88931 D1 3.07712 -0.00018 0.00063 0.00336 0.00398 3.08110 D2 0.92320 0.00008 0.00000 0.00252 0.00252 0.92572 D3 -1.10441 0.00014 -0.00005 0.00320 0.00315 -1.10126 D4 -1.12225 -0.00019 0.00063 0.00311 0.00374 -1.11850 D5 3.00702 0.00008 0.00000 0.00228 0.00228 3.00930 D6 0.97941 0.00013 -0.00005 0.00295 0.00291 0.98232 D7 0.99329 -0.00018 0.00060 0.00313 0.00373 0.99702 D8 -1.16063 0.00008 -0.00002 0.00229 0.00227 -1.15836 D9 3.09494 0.00013 -0.00007 0.00297 0.00290 3.09784 D10 3.05432 0.00092 -0.00000 0.00000 0.00000 3.05432 D11 0.86582 0.00054 0.00111 0.00014 0.00126 0.86708 D12 -1.19659 0.00047 0.00110 -0.00066 0.00044 -1.19616 D13 -1.05851 0.00045 0.00117 0.00016 0.00133 -1.05718 D14 3.03617 0.00006 0.00228 0.00031 0.00259 3.03876 D15 0.97376 -0.00000 0.00226 -0.00050 0.00176 0.97553 D16 0.92599 0.00052 0.00113 0.00093 0.00207 0.92806 D17 -1.26251 0.00013 0.00224 0.00108 0.00333 -1.25918 D18 2.95827 0.00007 0.00223 0.00027 0.00250 2.96077 D19 -1.13897 -0.00014 0.00064 0.00375 0.00438 -1.13459 D20 0.94918 -0.00019 0.00068 0.00279 0.00347 0.95266 D21 3.05896 -0.00017 0.00066 0.00325 0.00391 3.06287 D22 1.07211 0.00013 0.00011 0.00419 0.00430 1.07641 D23 -3.12292 0.00008 0.00016 0.00323 0.00339 -3.11953 D24 -1.01315 0.00010 0.00014 0.00369 0.00383 -1.00932 D25 3.10078 0.00012 0.00000 0.00383 0.00382 3.10460 D26 -1.09425 0.00008 0.00005 0.00287 0.00291 -1.09134 D27 1.01552 0.00009 0.00003 0.00333 0.00335 1.01887 D28 -1.07269 0.00003 -0.00011 0.00373 0.00362 -1.06906 D29 1.02209 0.00003 -0.00014 0.00399 0.00386 1.02595 D30 3.10164 0.00004 -0.00012 0.00401 0.00389 3.10553 D31 3.02576 -0.00008 0.00025 0.00418 0.00443 3.03019 D32 -1.16266 -0.00008 0.00022 0.00445 0.00467 -1.15799 D33 0.91690 -0.00007 0.00024 0.00446 0.00470 0.92160 D34 0.99868 0.00010 -0.00008 0.00481 0.00473 1.00341 D35 3.09345 0.00010 -0.00011 0.00507 0.00496 3.09841 D36 -1.11018 0.00011 -0.00009 0.00509 0.00499 -1.10519 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010234 0.001800 NO RMS Displacement 0.002817 0.001200 NO Predicted change in Energy=-1.889969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808412 -0.634632 0.905287 2 6 0 0.426597 0.269396 0.939641 3 6 0 1.459001 -0.011151 2.046630 4 6 0 2.686440 0.885726 1.877142 5 1 0 3.198746 0.627121 0.941731 6 1 0 2.402754 1.941668 1.833592 7 1 0 3.390180 0.750401 2.703478 8 1 0 -1.494575 -0.301297 0.119100 9 1 0 -0.548134 -1.676874 0.693119 10 1 0 -1.348346 -0.603992 1.857200 11 1 0 0.119156 1.318503 1.019081 12 1 0 0.965597 0.177211 -0.015311 13 6 0 1.865626 -1.482389 2.137979 14 1 0 1.014453 -2.126245 2.370757 15 1 0 2.288906 -1.802413 1.176711 16 1 0 2.625392 -1.626275 2.911731 17 17 0 0.681768 0.440898 3.682062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530913 0.000000 3 C 2.613916 1.539476 0.000000 4 C 3.933190 2.523026 1.529615 0.000000 5 H 4.201269 2.795135 2.157523 1.097419 0.000000 6 H 4.220268 2.738765 2.179348 1.094252 1.776810 7 H 4.772838 3.482141 2.177352 1.093798 1.776400 8 H 1.095455 2.165613 3.538808 4.688349 4.854476 9 H 1.095001 2.190626 2.938573 4.293168 4.405600 10 H 1.094809 2.180629 2.875506 4.301064 4.798933 11 H 2.165195 1.096110 2.149190 2.741261 3.157192 12 H 2.157243 1.100433 2.128503 2.654180 2.470891 13 C 3.064099 2.564287 1.529127 2.519869 2.767354 14 H 2.774049 2.851800 2.185476 3.480110 3.793979 15 H 3.321260 2.795853 2.157342 2.806195 2.604930 16 H 4.098802 3.509616 2.171979 2.717397 3.047528 17 Cl 3.329847 2.759601 1.866300 2.733919 3.725489 6 7 8 9 10 6 H 0.000000 7 H 1.775057 0.000000 8 H 4.812436 5.625469 0.000000 9 H 4.806481 5.044157 1.765634 0.000000 10 H 4.533397 5.000419 1.770310 1.773838 0.000000 11 H 2.503314 3.722839 2.457203 3.086068 2.559686 12 H 2.932093 3.687677 2.509877 2.496174 3.077484 13 C 3.479270 2.762137 4.094118 2.819873 3.343656 14 H 4.331725 3.745647 3.833486 2.336253 2.857238 15 H 3.802972 3.171857 4.205547 2.880697 3.889586 16 H 3.733921 2.505366 5.150580 3.872475 4.236471 17 Cl 2.937846 2.896362 4.240521 3.864117 2.922888 11 12 13 14 15 11 H 0.000000 12 H 1.757549 0.000000 13 C 3.485267 2.863735 0.000000 14 H 3.807213 3.316868 1.092352 0.000000 15 H 3.804311 2.662889 1.098006 1.776188 0.000000 16 H 4.305236 3.817729 1.093910 1.771369 1.776102 17 Cl 2.859753 3.717614 2.735827 2.901797 3.727214 16 17 16 H 0.000000 17 Cl 2.940117 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0145587 2.3240421 1.8812872 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.1664233082 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.05D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000619 0.000671 0.000968 Rot= 1.000000 -0.000134 -0.000077 -0.000023 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371357717 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589145 0.000784789 0.000744423 2 6 0.000646683 -0.000823517 -0.000812441 3 6 0.000435280 -0.000754215 -0.000573945 4 6 -0.000468301 0.000791343 0.000688692 5 1 -0.000008931 0.000014012 -0.000008362 6 1 -0.000000449 0.000013874 -0.000010783 7 1 -0.000006316 0.000005231 -0.000003886 8 1 -0.000002246 0.000001938 -0.000008462 9 1 0.000001653 -0.000001529 0.000001636 10 1 -0.000004801 -0.000006187 -0.000009982 11 1 0.000003893 -0.000008688 0.000003352 12 1 -0.000002710 -0.000009568 -0.000002339 13 6 -0.000013972 0.000001161 0.000004753 14 1 0.000002423 -0.000003604 -0.000003740 15 1 0.000006698 0.000000667 0.000008835 16 1 -0.000003074 -0.000001024 0.000000697 17 17 0.000003317 -0.000004681 -0.000018447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823517 RMS 0.000333816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039850 RMS 0.000199999 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-06 DEPred=-1.89D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 1.2810D+00 6.2716D-02 Trust test= 1.06D+00 RLast= 2.09D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00332 0.00398 0.00518 0.01625 0.03852 Eigenvalues --- 0.04403 0.05009 0.05375 0.05472 0.05488 Eigenvalues --- 0.05698 0.05745 0.07013 0.07561 0.07945 Eigenvalues --- 0.11730 0.13032 0.13317 0.13736 0.14289 Eigenvalues --- 0.14752 0.15397 0.16172 0.16545 0.16828 Eigenvalues --- 0.17865 0.18196 0.20394 0.26332 0.28921 Eigenvalues --- 0.29517 0.30616 0.33239 0.33643 0.33811 Eigenvalues --- 0.34033 0.34259 0.34300 0.34414 0.34500 Eigenvalues --- 0.34626 0.34756 0.34990 0.364571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.55745133D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14881 -0.14881 Iteration 1 RMS(Cart)= 0.00041997 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89301 0.00000 -0.00003 0.00003 0.00000 2.89301 R2 2.07011 0.00001 -0.00001 0.00004 0.00002 2.07013 R3 2.06925 0.00000 0.00001 -0.00000 0.00001 2.06926 R4 2.06889 -0.00001 -0.00002 0.00001 -0.00002 2.06887 R5 2.90919 0.00001 0.00006 0.00000 0.00006 2.90925 R6 2.07135 -0.00001 0.00005 -0.00008 -0.00003 2.07132 R7 2.07952 0.00000 -0.00006 0.00006 0.00000 2.07952 R8 2.89055 0.00002 -0.00005 0.00009 0.00004 2.89059 R9 2.88963 0.00000 0.00000 -0.00001 -0.00000 2.88963 R10 3.52680 -0.00002 0.00010 -0.00024 -0.00014 3.52666 R11 2.07382 -0.00000 0.00003 -0.00003 0.00000 2.07382 R12 2.06784 0.00001 0.00001 0.00003 0.00005 2.06788 R13 2.06698 -0.00001 -0.00005 0.00003 -0.00002 2.06696 R14 2.06425 -0.00000 0.00002 -0.00002 0.00000 2.06425 R15 2.07493 -0.00001 -0.00002 0.00001 -0.00001 2.07492 R16 2.06719 -0.00000 -0.00000 0.00000 -0.00000 2.06719 A1 1.91954 -0.00001 -0.00007 0.00001 -0.00006 1.91948 A2 1.95482 -0.00001 0.00004 -0.00008 -0.00004 1.95479 A3 1.94101 0.00002 0.00004 0.00010 0.00014 1.94115 A4 1.87492 0.00000 -0.00001 -0.00001 -0.00003 1.87489 A5 1.88239 -0.00000 0.00004 -0.00003 0.00001 1.88241 A6 1.88845 -0.00001 -0.00005 0.00001 -0.00003 1.88841 A7 2.03703 0.00004 -0.00006 0.00023 0.00018 2.03720 A8 1.91830 -0.00042 0.00010 -0.00009 0.00001 1.91830 A9 1.90307 0.00040 -0.00026 0.00008 -0.00018 1.90289 A10 1.88642 0.00000 0.00013 -0.00014 -0.00001 1.88641 A11 1.85487 -0.00002 0.00009 -0.00012 -0.00003 1.85484 A12 1.85506 0.00001 0.00000 0.00002 0.00002 1.85509 A13 1.93009 -0.00014 -0.00006 0.00002 -0.00004 1.93005 A14 1.97863 -0.00001 0.00013 -0.00010 0.00003 1.97866 A15 1.88251 -0.00001 0.00007 -0.00012 -0.00005 1.88246 A16 1.93625 0.00047 -0.00018 0.00020 0.00002 1.93627 A17 1.86425 -0.00035 0.00004 0.00002 0.00006 1.86431 A18 1.86653 0.00001 -0.00000 -0.00002 -0.00002 1.86651 A19 1.90803 0.00000 0.00002 -0.00001 0.00001 1.90805 A20 1.94141 0.00000 -0.00003 0.00001 -0.00002 1.94139 A21 1.93910 0.00000 -0.00002 0.00009 0.00007 1.93918 A22 1.89073 -0.00001 -0.00010 -0.00007 -0.00017 1.89055 A23 1.89066 0.00000 0.00006 0.00005 0.00010 1.89077 A24 1.89258 -0.00000 0.00008 -0.00008 -0.00000 1.89257 A25 1.95264 0.00001 0.00000 0.00005 0.00006 1.95269 A26 1.90778 0.00000 -0.00001 0.00003 0.00003 1.90780 A27 1.93211 -0.00000 0.00000 -0.00001 -0.00001 1.93210 A28 1.89141 -0.00000 0.00003 -0.00004 -0.00001 1.89141 A29 1.88908 -0.00000 -0.00003 0.00001 -0.00003 1.88905 A30 1.88931 -0.00000 0.00001 -0.00005 -0.00004 1.88927 D1 3.08110 -0.00021 0.00059 0.00001 0.00060 3.08171 D2 0.92572 0.00011 0.00038 0.00010 0.00047 0.92619 D3 -1.10126 0.00011 0.00047 0.00007 0.00054 -1.10072 D4 -1.11850 -0.00021 0.00056 -0.00005 0.00051 -1.11800 D5 3.00930 0.00011 0.00034 0.00003 0.00037 3.00967 D6 0.98232 0.00010 0.00043 0.00001 0.00045 0.98276 D7 0.99702 -0.00021 0.00056 -0.00002 0.00054 0.99756 D8 -1.15836 0.00011 0.00034 0.00007 0.00040 -1.15796 D9 3.09784 0.00011 0.00043 0.00004 0.00048 3.09832 D10 3.05432 0.00104 0.00000 0.00000 0.00000 3.05432 D11 0.86708 0.00054 0.00019 -0.00020 -0.00001 0.86707 D12 -1.19616 0.00054 0.00006 -0.00004 0.00002 -1.19613 D13 -1.05718 0.00051 0.00020 -0.00006 0.00014 -1.05705 D14 3.03876 0.00000 0.00039 -0.00026 0.00012 3.03888 D15 0.97553 0.00001 0.00026 -0.00010 0.00016 0.97568 D16 0.92806 0.00051 0.00031 -0.00016 0.00015 0.92821 D17 -1.25918 0.00000 0.00050 -0.00036 0.00013 -1.25905 D18 2.96077 0.00001 0.00037 -0.00020 0.00017 2.96094 D19 -1.13459 -0.00017 0.00065 -0.00012 0.00053 -1.13406 D20 0.95266 -0.00018 0.00052 -0.00021 0.00031 0.95297 D21 3.06287 -0.00017 0.00058 -0.00024 0.00034 3.06322 D22 1.07641 0.00007 0.00064 -0.00009 0.00055 1.07696 D23 -3.11953 0.00006 0.00050 -0.00017 0.00033 -3.11920 D24 -1.00932 0.00006 0.00057 -0.00021 0.00037 -1.00895 D25 3.10460 0.00012 0.00057 0.00000 0.00057 3.10517 D26 -1.09134 0.00011 0.00043 -0.00008 0.00036 -1.09099 D27 1.01887 0.00011 0.00050 -0.00011 0.00039 1.01926 D28 -1.06906 0.00006 0.00054 0.00034 0.00088 -1.06819 D29 1.02595 0.00007 0.00057 0.00034 0.00092 1.02686 D30 3.10553 0.00006 0.00058 0.00030 0.00088 3.10641 D31 3.03019 -0.00011 0.00066 0.00023 0.00089 3.03108 D32 -1.15799 -0.00011 0.00069 0.00024 0.00094 -1.15705 D33 0.92160 -0.00011 0.00070 0.00019 0.00089 0.92249 D34 1.00341 0.00005 0.00070 0.00012 0.00082 1.00423 D35 3.09841 0.00006 0.00074 0.00012 0.00086 3.09928 D36 -1.10519 0.00005 0.00074 0.00008 0.00082 -1.10437 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001683 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-4.193461D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.095 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1004 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5296 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5291 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8663 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0943 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0924 -DE/DX = 0.0 ! ! R15 R(13,15) 1.098 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.9817 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0032 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2116 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.425 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8532 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.713 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.9104 -DE/DX = -0.0004 ! ! A9 A(1,2,12) 109.0378 -DE/DX = 0.0004 ! ! A10 A(3,2,11) 108.0836 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.276 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2874 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.5859 -DE/DX = -0.0001 ! ! A14 A(2,3,13) 113.3673 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.86 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.9391 -DE/DX = 0.0005 ! ! A17 A(4,3,17) 106.8137 -DE/DX = -0.0003 ! ! A18 A(13,3,17) 106.9443 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.3223 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2346 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1025 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3307 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3269 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4366 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.8779 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3075 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.7017 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.37 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2363 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2498 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.5342 -DE/DX = -0.0002 ! ! D2 D(8,1,2,11) 53.0399 -DE/DX = 0.0001 ! ! D3 D(8,1,2,12) -63.0976 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -64.0856 -DE/DX = -0.0002 ! ! D5 D(9,1,2,11) 172.42 -DE/DX = 0.0001 ! ! D6 D(9,1,2,12) 56.2825 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 57.125 -DE/DX = -0.0002 ! ! D8 D(10,1,2,11) -66.3694 -DE/DX = 0.0001 ! ! D9 D(10,1,2,12) 177.4931 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 174.9998 -DE/DX = 0.001 ! ! D11 D(1,2,3,13) 49.6799 -DE/DX = 0.0005 ! ! D12 D(1,2,3,17) -68.5346 -DE/DX = 0.0005 ! ! D13 D(11,2,3,4) -60.572 -DE/DX = 0.0005 ! ! D14 D(11,2,3,13) 174.1081 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 55.8935 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 53.174 -DE/DX = 0.0005 ! ! D17 D(12,2,3,13) -72.1459 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 169.6395 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -65.007 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) 54.5832 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 175.4896 -DE/DX = -0.0002 ! ! D22 D(13,3,4,5) 61.6737 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) -178.7361 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -57.8297 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) 177.8805 -DE/DX = 0.0001 ! ! D26 D(17,3,4,6) -62.5293 -DE/DX = 0.0001 ! ! D27 D(17,3,4,7) 58.3771 -DE/DX = 0.0001 ! ! D28 D(2,3,13,14) -61.2527 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 58.7823 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) 177.9338 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 173.6171 -DE/DX = -0.0001 ! ! D32 D(4,3,13,15) -66.3478 -DE/DX = -0.0001 ! ! D33 D(4,3,13,16) 52.8036 -DE/DX = -0.0001 ! ! D34 D(17,3,13,14) 57.4909 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) 177.526 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -63.3225 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01142010 RMS(Int)= 0.00788718 Iteration 2 RMS(Cart)= 0.00010372 RMS(Int)= 0.00788695 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00788695 Iteration 1 RMS(Cart)= 0.00766407 RMS(Int)= 0.00528263 Iteration 2 RMS(Cart)= 0.00514164 RMS(Int)= 0.00583737 Iteration 3 RMS(Cart)= 0.00344807 RMS(Int)= 0.00671644 Iteration 4 RMS(Cart)= 0.00231173 RMS(Int)= 0.00745671 Iteration 5 RMS(Cart)= 0.00154962 RMS(Int)= 0.00800144 Iteration 6 RMS(Cart)= 0.00103864 RMS(Int)= 0.00838388 Iteration 7 RMS(Cart)= 0.00069610 RMS(Int)= 0.00864688 Iteration 8 RMS(Cart)= 0.00046650 RMS(Int)= 0.00882586 Iteration 9 RMS(Cart)= 0.00031262 RMS(Int)= 0.00894694 Iteration 10 RMS(Cart)= 0.00020950 RMS(Int)= 0.00902858 Iteration 11 RMS(Cart)= 0.00014039 RMS(Int)= 0.00908349 Iteration 12 RMS(Cart)= 0.00009408 RMS(Int)= 0.00912039 Iteration 13 RMS(Cart)= 0.00006304 RMS(Int)= 0.00914515 Iteration 14 RMS(Cart)= 0.00004224 RMS(Int)= 0.00916177 Iteration 15 RMS(Cart)= 0.00002831 RMS(Int)= 0.00917291 Iteration 16 RMS(Cart)= 0.00001897 RMS(Int)= 0.00918038 Iteration 17 RMS(Cart)= 0.00001271 RMS(Int)= 0.00918539 Iteration 18 RMS(Cart)= 0.00000852 RMS(Int)= 0.00918874 Iteration 19 RMS(Cart)= 0.00000571 RMS(Int)= 0.00919099 Iteration 20 RMS(Cart)= 0.00000382 RMS(Int)= 0.00919250 Iteration 21 RMS(Cart)= 0.00000256 RMS(Int)= 0.00919351 Iteration 22 RMS(Cart)= 0.00000172 RMS(Int)= 0.00919419 Iteration 23 RMS(Cart)= 0.00000115 RMS(Int)= 0.00919464 Iteration 24 RMS(Cart)= 0.00000077 RMS(Int)= 0.00919494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816599 -0.617013 0.918913 2 6 0 0.449571 0.243728 0.918279 3 6 0 1.475168 -0.034834 2.032121 4 6 0 2.671992 0.906563 1.885563 5 1 0 3.205150 0.673952 0.954938 6 1 0 2.351338 1.952128 1.846237 7 1 0 3.369490 0.789836 2.719999 8 1 0 -1.501290 -0.276129 0.134661 9 1 0 -0.595611 -1.671976 0.725432 10 1 0 -1.342346 -0.547854 1.876798 11 1 0 0.143853 1.293884 0.989971 12 1 0 0.994303 0.145031 -0.032766 13 6 0 1.875669 -1.507357 2.129649 14 1 0 1.019806 -2.148033 2.353877 15 1 0 2.308352 -1.830026 1.173466 16 1 0 2.626438 -1.652918 2.911828 17 17 0 0.689862 0.426675 3.660962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531033 0.000000 3 C 2.613496 1.539510 0.000000 4 C 3.927590 2.512796 1.529737 0.000000 5 H 4.224021 2.789203 2.157670 1.097465 0.000000 6 H 4.182850 2.719642 2.179505 1.094336 1.776835 7 H 4.769327 3.474241 2.177547 1.093806 1.776479 8 H 1.095470 2.165680 3.538062 4.677681 4.870943 9 H 1.095088 2.190781 2.945471 4.321111 4.472342 10 H 1.094869 2.180901 2.868049 4.269698 4.798162 11 H 2.139871 1.096099 2.150342 2.709906 3.123633 12 H 2.183064 1.100437 2.127755 2.659804 2.478540 13 C 3.083326 2.562707 1.529129 2.553569 2.811686 14 H 2.788464 2.847215 2.185519 3.504225 3.833583 15 H 3.361773 2.796541 2.157359 2.851006 2.668690 16 H 4.110877 3.508597 2.171981 2.757940 3.094940 17 Cl 3.298113 2.759261 1.866231 2.703918 3.702754 6 7 8 9 10 6 H 0.000000 7 H 1.775110 0.000000 8 H 4.768371 5.616471 0.000000 9 H 4.803628 5.075514 1.765688 0.000000 10 H 4.460285 4.970091 1.770350 1.773952 0.000000 11 H 2.457532 3.694833 2.429608 3.068081 2.527301 12 H 2.939013 3.692560 2.536413 2.530654 3.096200 13 C 3.503515 2.803054 4.110930 2.847130 3.367521 14 H 4.340737 3.779700 3.845111 2.342656 2.892740 15 H 3.841765 3.222026 4.243476 2.942570 3.932714 16 H 3.769286 2.560463 5.162010 3.893878 4.247788 17 Cl 2.894949 2.863163 4.210687 3.830681 2.874513 11 12 13 14 15 11 H 0.000000 12 H 1.757590 0.000000 13 C 3.484968 2.860634 0.000000 14 H 3.804515 3.309813 1.092358 0.000000 15 H 3.804937 2.661310 1.098005 1.776190 0.000000 16 H 4.305857 3.816690 1.093914 1.771359 1.776077 17 Cl 2.860834 3.716939 2.737067 2.906279 3.728250 16 17 16 H 0.000000 17 Cl 2.938747 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0145147 2.3282556 1.8991904 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5005060975 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.11D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.006102 -0.007478 -0.013399 Rot= 1.000000 -0.000795 -0.000296 -0.000193 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371059263 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001184301 -0.002023573 -0.002077241 2 6 -0.002763189 0.001800783 0.002343442 3 6 -0.002894091 0.003851321 0.000604001 4 6 0.002625060 -0.003410585 -0.000981467 5 1 0.000545733 0.000188153 -0.000256496 6 1 -0.000432504 -0.000724604 0.000101710 7 1 0.000233152 -0.000065894 -0.000157527 8 1 0.000034826 -0.000108021 -0.000095409 9 1 -0.000503422 -0.000414090 0.000007955 10 1 0.000644561 0.000332889 -0.000178998 11 1 0.002397430 0.001088741 -0.000066269 12 1 -0.001911439 -0.001807488 -0.000415776 13 6 0.002751707 0.002031037 -0.000397656 14 1 -0.000197790 0.000546449 -0.000083875 15 1 0.000067366 -0.000027016 -0.000040751 16 1 0.000113802 -0.000116338 0.000011548 17 17 -0.001895502 -0.001141764 0.001682809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851321 RMS 0.001437895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004584478 RMS 0.001082266 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00332 0.00398 0.00518 0.01622 0.03808 Eigenvalues --- 0.04426 0.05008 0.05376 0.05470 0.05487 Eigenvalues --- 0.05697 0.05745 0.07027 0.07576 0.07946 Eigenvalues --- 0.11751 0.13036 0.13322 0.13685 0.14277 Eigenvalues --- 0.14767 0.15381 0.16171 0.16544 0.16828 Eigenvalues --- 0.17860 0.18175 0.20426 0.26318 0.28914 Eigenvalues --- 0.29513 0.30617 0.33264 0.33643 0.33814 Eigenvalues --- 0.34033 0.34259 0.34299 0.34414 0.34499 Eigenvalues --- 0.34625 0.34758 0.34990 0.365121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.40502974D-04 EMin= 3.31541152D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02882859 RMS(Int)= 0.00046155 Iteration 2 RMS(Cart)= 0.00048707 RMS(Int)= 0.00008906 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008906 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000200 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89323 0.00012 0.00000 0.00009 0.00009 2.89332 R2 2.07014 0.00001 0.00000 0.00024 0.00024 2.07038 R3 2.06942 0.00030 0.00000 0.00033 0.00033 2.06975 R4 2.06900 -0.00045 0.00000 -0.00125 -0.00125 2.06775 R5 2.90925 0.00076 0.00000 -0.00082 -0.00082 2.90843 R6 2.07133 0.00037 0.00000 0.00038 0.00038 2.07170 R7 2.07952 -0.00042 0.00000 0.00011 0.00011 2.07963 R8 2.89078 -0.00002 0.00000 0.00018 0.00018 2.89097 R9 2.88963 -0.00166 0.00000 -0.00081 -0.00081 2.88883 R10 3.52667 0.00198 0.00000 0.00131 0.00131 3.52798 R11 2.07391 0.00044 0.00000 0.00028 0.00028 2.07419 R12 2.06800 -0.00057 0.00000 -0.00030 -0.00030 2.06769 R13 2.06699 0.00004 0.00000 -0.00007 -0.00007 2.06692 R14 2.06426 -0.00018 0.00000 0.00023 0.00023 2.06448 R15 2.07493 0.00007 0.00000 -0.00009 -0.00009 2.07484 R16 2.06720 0.00010 0.00000 -0.00005 -0.00005 2.06714 A1 1.91947 0.00005 0.00000 -0.00084 -0.00084 1.91863 A2 1.95480 0.00101 0.00000 0.00060 0.00060 1.95540 A3 1.94118 -0.00105 0.00000 -0.00022 -0.00022 1.94095 A4 1.87488 -0.00037 0.00000 -0.00072 -0.00072 1.87416 A5 1.88236 0.00036 0.00000 0.00164 0.00164 1.88400 A6 1.88844 0.00001 0.00000 -0.00041 -0.00041 1.88803 A7 2.03634 0.00062 0.00000 0.00485 0.00467 2.04101 A8 1.88383 0.00225 0.00000 0.02773 0.02774 1.91157 A9 1.93833 -0.00262 0.00000 -0.02994 -0.02985 1.90848 A10 1.88793 -0.00170 0.00000 -0.00414 -0.00441 1.88352 A11 1.85385 0.00128 0.00000 0.00064 0.00050 1.85434 A12 1.85514 0.00010 0.00000 0.00043 0.00065 1.85579 A13 1.91828 0.00227 0.00000 0.01189 0.01163 1.92992 A14 1.97672 0.00128 0.00000 0.00016 0.00014 1.97687 A15 1.88220 -0.00120 0.00000 0.00119 0.00097 1.88317 A16 1.97557 -0.00458 0.00000 -0.03240 -0.03231 1.94326 A17 1.83450 0.00220 0.00000 0.02276 0.02265 1.85715 A18 1.86783 0.00016 0.00000 -0.00070 -0.00050 1.86733 A19 1.90804 0.00077 0.00000 0.00118 0.00118 1.90922 A20 1.94139 -0.00107 0.00000 -0.00079 -0.00079 1.94060 A21 1.93922 0.00029 0.00000 0.00038 0.00038 1.93960 A22 1.89060 0.00011 0.00000 -0.00101 -0.00101 1.88959 A23 1.89072 -0.00042 0.00000 -0.00007 -0.00008 1.89064 A24 1.89254 0.00033 0.00000 0.00029 0.00029 1.89283 A25 1.95269 -0.00086 0.00000 -0.00044 -0.00044 1.95225 A26 1.90780 0.00013 0.00000 -0.00042 -0.00042 1.90738 A27 1.93210 0.00032 0.00000 0.00126 0.00126 1.93337 A28 1.89141 0.00028 0.00000 -0.00023 -0.00023 1.89118 A29 1.88905 0.00027 0.00000 -0.00014 -0.00014 1.88891 A30 1.88927 -0.00011 0.00000 -0.00006 -0.00006 1.88921 D1 3.06387 -0.00012 0.00000 0.02627 0.02631 3.09018 D2 0.93517 -0.00009 0.00000 0.00633 0.00618 0.94135 D3 -1.09187 -0.00009 0.00000 0.00596 0.00607 -1.08579 D4 -1.13585 0.00009 0.00000 0.02519 0.02522 -1.11063 D5 3.01863 0.00012 0.00000 0.00525 0.00510 3.02372 D6 0.99159 0.00013 0.00000 0.00488 0.00499 0.99659 D7 0.97977 0.00006 0.00000 0.02492 0.02495 1.00472 D8 -1.14894 0.00009 0.00000 0.00497 0.00482 -1.14412 D9 3.10721 0.00010 0.00000 0.00461 0.00472 3.11193 D10 3.14159 -0.00331 0.00000 0.00000 0.00000 3.14159 D11 0.91276 -0.00002 0.00000 0.03366 0.03373 0.94649 D12 -1.15075 -0.00019 0.00000 0.03365 0.03363 -1.11711 D13 -1.01504 -0.00127 0.00000 0.03668 0.03662 -0.97841 D14 3.03932 0.00202 0.00000 0.07034 0.07036 3.10968 D15 0.97581 0.00185 0.00000 0.07032 0.07026 1.04607 D16 0.97049 -0.00133 0.00000 0.03557 0.03558 1.00607 D17 -1.25834 0.00196 0.00000 0.06923 0.06931 -1.18903 D18 2.96134 0.00179 0.00000 0.06921 0.06921 3.03055 D19 -1.14782 0.00040 0.00000 0.02486 0.02495 -1.12287 D20 0.93927 0.00037 0.00000 0.02386 0.02395 0.96322 D21 3.04950 0.00025 0.00000 0.02395 0.02405 3.07355 D22 1.08165 0.00036 0.00000 0.00927 0.00934 1.09099 D23 -3.11445 0.00033 0.00000 0.00827 0.00835 -3.10611 D24 -1.00422 0.00022 0.00000 0.00836 0.00844 -0.99578 D25 3.11417 -0.00046 0.00000 0.00569 0.00553 3.11970 D26 -1.08193 -0.00049 0.00000 0.00470 0.00453 -1.07740 D27 1.02830 -0.00060 0.00000 0.00479 0.00462 1.03292 D28 -1.06310 0.00036 0.00000 0.00657 0.00666 -1.05644 D29 1.03195 0.00024 0.00000 0.00573 0.00582 1.03777 D30 3.11149 0.00038 0.00000 0.00617 0.00626 3.11775 D31 3.02146 0.00002 0.00000 0.01736 0.01733 3.03879 D32 -1.16667 -0.00009 0.00000 0.01652 0.01649 -1.15018 D33 0.91287 0.00005 0.00000 0.01696 0.01693 0.92980 D34 1.00872 -0.00027 0.00000 0.00768 0.00761 1.01633 D35 3.10377 -0.00038 0.00000 0.00684 0.00677 3.11055 D36 -1.09987 -0.00024 0.00000 0.00728 0.00721 -1.09266 Item Value Threshold Converged? Maximum Force 0.003086 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.097625 0.001800 NO RMS Displacement 0.028857 0.001200 NO Predicted change in Energy=-4.341169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832181 -0.609512 0.925464 2 6 0 0.440198 0.242088 0.920188 3 6 0 1.464533 -0.027758 2.036735 4 6 0 2.673056 0.899203 1.893177 5 1 0 3.196901 0.672461 0.955662 6 1 0 2.365571 1.949007 1.868967 7 1 0 3.374941 0.763064 2.720916 8 1 0 -1.499948 -0.288213 0.118499 9 1 0 -0.616380 -1.671723 0.768177 10 1 0 -1.372885 -0.507467 1.871253 11 1 0 0.170534 1.303983 0.959310 12 1 0 0.974515 0.093370 -0.030324 13 6 0 1.893840 -1.492505 2.121239 14 1 0 1.048273 -2.152913 2.327114 15 1 0 2.343700 -1.794204 1.166194 16 1 0 2.638275 -1.633718 2.910201 17 17 0 0.662206 0.400493 3.667159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531078 0.000000 3 C 2.616917 1.539076 0.000000 4 C 3.936925 2.522729 1.529834 0.000000 5 H 4.228222 2.790320 2.158732 1.097615 0.000000 6 H 4.202599 2.742410 2.178902 1.094177 1.776177 7 H 4.775719 3.482348 2.177880 1.093768 1.776522 8 H 1.095600 2.165201 3.540567 4.687580 4.866634 9 H 1.095263 2.191379 2.939739 4.323850 4.480119 10 H 1.094208 2.180282 2.882437 4.283554 4.807647 11 H 2.160566 1.096298 2.146814 2.701587 3.091558 12 H 2.161417 1.100493 2.127798 2.689659 2.499303 13 C 3.104955 2.562111 1.528702 2.525758 2.782735 14 H 2.807635 2.843453 2.184920 3.484771 3.805288 15 H 3.398185 2.798271 2.156643 2.809167 2.618532 16 H 4.127014 3.508609 2.172492 2.729695 3.074207 17 Cl 3.281798 2.760476 1.866925 2.727497 3.721674 6 7 8 9 10 6 H 0.000000 7 H 1.775136 0.000000 8 H 4.797034 5.625149 0.000000 9 H 4.818035 5.066757 1.765467 0.000000 10 H 4.473290 4.987787 1.770978 1.773293 0.000000 11 H 2.462056 3.696495 2.456127 3.083925 2.548554 12 H 2.997621 3.712123 2.508131 2.506812 3.080144 13 C 3.482840 2.764211 4.120569 2.857290 3.421153 14 H 4.332542 3.751184 3.853378 2.330858 2.962652 15 H 3.808674 3.165476 4.259026 2.989230 3.995723 16 H 3.740917 2.514571 5.169998 3.896472 4.293862 17 Cl 2.921103 2.895818 4.212151 3.785890 2.862039 11 12 13 14 15 11 H 0.000000 12 H 1.758222 0.000000 13 C 3.484280 2.826550 0.000000 14 H 3.819874 3.257106 1.092477 0.000000 15 H 3.790015 2.620927 1.097955 1.776102 0.000000 16 H 4.304162 3.794419 1.093885 1.771344 1.775976 17 Cl 2.896633 3.723338 2.736829 2.909407 3.728128 16 17 16 H 0.000000 17 Cl 2.935276 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9899504 2.3486533 1.8889596 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3230541605 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.008234 0.011123 0.001537 Rot= 0.999992 -0.003488 0.001120 -0.001855 Ang= -0.47 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371496431 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130337 -0.000116178 -0.000137871 2 6 0.000015858 0.000165079 -0.000112678 3 6 -0.000186805 0.000001555 0.000025506 4 6 -0.000065955 -0.000031206 -0.000124696 5 1 0.000040577 -0.000074543 0.000005137 6 1 -0.000053224 -0.000099352 0.000062812 7 1 -0.000002087 -0.000074699 -0.000008703 8 1 0.000063464 -0.000011908 0.000041210 9 1 -0.000029211 -0.000024440 0.000048137 10 1 0.000017485 0.000051599 0.000010306 11 1 0.000006760 0.000126317 -0.000101695 12 1 -0.000136738 -0.000019694 0.000032444 13 6 0.000248183 0.000051440 -0.000012111 14 1 -0.000038562 0.000045025 0.000001720 15 1 0.000005674 0.000011514 -0.000005934 16 1 -0.000004941 0.000008104 0.000014608 17 17 -0.000010813 -0.000008614 0.000261808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261808 RMS 0.000085404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231244 RMS 0.000076352 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.37D-04 DEPred=-4.34D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.2810D+00 5.4578D-01 Trust test= 1.01D+00 RLast= 1.82D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00399 0.00518 0.01631 0.03841 Eigenvalues --- 0.04406 0.05008 0.05376 0.05465 0.05490 Eigenvalues --- 0.05697 0.05743 0.07080 0.07503 0.07947 Eigenvalues --- 0.11770 0.13031 0.13319 0.13678 0.14288 Eigenvalues --- 0.14741 0.15350 0.16169 0.16542 0.16799 Eigenvalues --- 0.17822 0.18150 0.20438 0.26230 0.28873 Eigenvalues --- 0.29580 0.30598 0.33247 0.33645 0.33815 Eigenvalues --- 0.34034 0.34259 0.34300 0.34412 0.34503 Eigenvalues --- 0.34626 0.34748 0.34969 0.365231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.26696305D-06 EMin= 3.30925915D-03 Quartic linear search produced a step of 0.04379. Iteration 1 RMS(Cart)= 0.00327932 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89332 -0.00009 0.00000 -0.00029 -0.00029 2.89303 R2 2.07038 -0.00007 0.00001 -0.00020 -0.00019 2.07020 R3 2.06975 0.00001 0.00001 -0.00006 -0.00004 2.06971 R4 2.06775 0.00001 -0.00005 0.00010 0.00005 2.06780 R5 2.90843 0.00014 -0.00004 0.00025 0.00021 2.90864 R6 2.07170 0.00012 0.00002 0.00030 0.00032 2.07202 R7 2.07963 -0.00009 0.00000 -0.00020 -0.00020 2.07943 R8 2.89097 -0.00023 0.00001 -0.00044 -0.00043 2.89054 R9 2.88883 -0.00005 -0.00004 0.00003 -0.00000 2.88883 R10 3.52798 0.00023 0.00006 0.00088 0.00094 3.52891 R11 2.07419 0.00003 0.00001 0.00002 0.00003 2.07422 R12 2.06769 -0.00008 -0.00001 -0.00022 -0.00023 2.06746 R13 2.06692 0.00000 -0.00000 0.00000 -0.00000 2.06692 R14 2.06448 0.00000 0.00001 0.00001 0.00002 2.06450 R15 2.07484 0.00000 -0.00000 -0.00001 -0.00001 2.07482 R16 2.06714 0.00001 -0.00000 -0.00005 -0.00005 2.06709 A1 1.91863 -0.00003 -0.00004 -0.00010 -0.00014 1.91849 A2 1.95540 0.00008 0.00003 0.00039 0.00042 1.95582 A3 1.94095 -0.00008 -0.00001 -0.00042 -0.00043 1.94052 A4 1.87416 0.00000 -0.00003 0.00019 0.00016 1.87432 A5 1.88400 0.00003 0.00007 -0.00001 0.00006 1.88407 A6 1.88803 0.00000 -0.00002 -0.00005 -0.00006 1.88796 A7 2.04101 -0.00021 0.00020 -0.00076 -0.00056 2.04045 A8 1.91157 0.00009 0.00121 -0.00018 0.00104 1.91261 A9 1.90848 -0.00003 -0.00131 0.00013 -0.00117 1.90730 A10 1.88352 0.00011 -0.00019 0.00127 0.00106 1.88458 A11 1.85434 0.00011 0.00002 -0.00003 -0.00001 1.85433 A12 1.85579 -0.00006 0.00003 -0.00042 -0.00038 1.85541 A13 1.92992 -0.00001 0.00051 -0.00071 -0.00021 1.92971 A14 1.97687 0.00011 0.00001 0.00077 0.00078 1.97765 A15 1.88317 0.00007 0.00004 0.00128 0.00131 1.88448 A16 1.94326 -0.00018 -0.00141 -0.00048 -0.00189 1.94137 A17 1.85715 0.00005 0.00099 -0.00059 0.00040 1.85755 A18 1.86733 -0.00004 -0.00002 -0.00027 -0.00029 1.86704 A19 1.90922 -0.00000 0.00005 -0.00022 -0.00017 1.90905 A20 1.94060 -0.00009 -0.00003 -0.00022 -0.00026 1.94034 A21 1.93960 -0.00006 0.00002 -0.00059 -0.00058 1.93902 A22 1.88959 0.00009 -0.00004 0.00099 0.00094 1.89053 A23 1.89064 0.00000 -0.00000 -0.00024 -0.00024 1.89040 A24 1.89283 0.00007 0.00001 0.00033 0.00034 1.89318 A25 1.95225 -0.00008 -0.00002 -0.00022 -0.00024 1.95201 A26 1.90738 0.00000 -0.00002 0.00002 -0.00000 1.90738 A27 1.93337 0.00000 0.00006 -0.00037 -0.00031 1.93305 A28 1.89118 0.00004 -0.00001 0.00025 0.00024 1.89143 A29 1.88891 0.00003 -0.00001 0.00014 0.00014 1.88905 A30 1.88921 0.00001 -0.00000 0.00020 0.00020 1.88941 D1 3.09018 0.00003 0.00115 0.00541 0.00657 3.09675 D2 0.94135 -0.00004 0.00027 0.00442 0.00469 0.94603 D3 -1.08579 -0.00000 0.00027 0.00495 0.00522 -1.08058 D4 -1.11063 0.00006 0.00110 0.00584 0.00695 -1.10368 D5 3.02372 -0.00000 0.00022 0.00485 0.00506 3.02879 D6 0.99659 0.00003 0.00022 0.00537 0.00560 1.00218 D7 1.00472 0.00006 0.00109 0.00576 0.00685 1.01157 D8 -1.14412 -0.00001 0.00021 0.00477 0.00497 -1.13915 D9 3.11193 0.00003 0.00021 0.00529 0.00550 3.11743 D10 3.14159 -0.00013 0.00000 0.00000 0.00000 3.14159 D11 0.94649 0.00003 0.00148 0.00061 0.00209 0.94859 D12 -1.11711 -0.00003 0.00147 -0.00035 0.00112 -1.11599 D13 -0.97841 -0.00007 0.00160 0.00026 0.00186 -0.97655 D14 3.10968 0.00009 0.00308 0.00087 0.00395 3.11363 D15 1.04607 0.00002 0.00308 -0.00009 0.00298 1.04905 D16 1.00607 -0.00003 0.00156 0.00035 0.00191 1.00798 D17 -1.18903 0.00013 0.00303 0.00097 0.00400 -1.18503 D18 3.03055 0.00006 0.00303 0.00000 0.00303 3.03358 D19 -1.12287 0.00001 0.00109 0.00165 0.00275 -1.12012 D20 0.96322 0.00007 0.00105 0.00259 0.00365 0.96687 D21 3.07355 0.00005 0.00105 0.00246 0.00352 3.07706 D22 1.09099 0.00001 0.00041 0.00176 0.00217 1.09316 D23 -3.10611 0.00007 0.00037 0.00270 0.00307 -3.10304 D24 -0.99578 0.00005 0.00037 0.00256 0.00294 -0.99284 D25 3.11970 -0.00010 0.00024 0.00084 0.00107 3.12077 D26 -1.07740 -0.00004 0.00020 0.00178 0.00197 -1.07543 D27 1.03292 -0.00005 0.00020 0.00164 0.00184 1.03476 D28 -1.05644 -0.00007 0.00029 0.00044 0.00074 -1.05571 D29 1.03777 -0.00007 0.00025 0.00063 0.00089 1.03866 D30 3.11775 -0.00005 0.00027 0.00066 0.00094 3.11869 D31 3.03879 0.00001 0.00076 0.00117 0.00193 3.04072 D32 -1.15018 0.00000 0.00072 0.00136 0.00208 -1.14810 D33 0.92980 0.00002 0.00074 0.00139 0.00213 0.93194 D34 1.01633 0.00006 0.00033 0.00229 0.00262 1.01895 D35 3.11055 0.00006 0.00030 0.00248 0.00277 3.11332 D36 -1.09266 0.00008 0.00032 0.00251 0.00282 -1.08983 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.014325 0.001800 NO RMS Displacement 0.003279 0.001200 NO Predicted change in Energy=-2.395381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832768 -0.608770 0.925838 2 6 0 0.439615 0.242547 0.920106 3 6 0 1.463695 -0.027830 2.036913 4 6 0 2.672378 0.898549 1.893353 5 1 0 3.194437 0.673315 0.954462 6 1 0 2.365345 1.948436 1.872784 7 1 0 3.375519 0.759250 2.719497 8 1 0 -1.497544 -0.291913 0.114791 9 1 0 -0.616997 -1.672006 0.775757 10 1 0 -1.376549 -0.500751 1.869227 11 1 0 0.171138 1.304992 0.957078 12 1 0 0.973463 0.091653 -0.030206 13 6 0 1.895193 -1.491985 2.120493 14 1 0 1.050215 -2.153739 2.324510 15 1 0 2.346994 -1.791931 1.165821 16 1 0 2.638563 -1.632547 2.910537 17 17 0 0.662452 0.398388 3.668969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530926 0.000000 3 C 2.616433 1.539188 0.000000 4 C 3.936260 2.522454 1.529608 0.000000 5 H 4.226457 2.788509 2.158419 1.097630 0.000000 6 H 4.202849 2.743372 2.178426 1.094055 1.776695 7 H 4.774764 3.481999 2.177266 1.093767 1.776380 8 H 1.095501 2.164895 3.540231 4.687081 4.863270 9 H 1.095241 2.191525 2.936513 4.321661 4.478782 10 H 1.094233 2.179857 2.884226 4.283974 4.807196 11 H 2.161317 1.096465 2.147827 2.701482 3.088585 12 H 2.160344 1.100389 2.127812 2.690254 2.498124 13 C 3.106291 2.562858 1.528700 2.523937 2.781400 14 H 2.808707 2.843830 2.184757 3.483356 3.803545 15 H 3.401228 2.799567 2.156634 2.806040 2.615391 16 H 4.127625 3.509012 2.172245 2.728049 3.074447 17 Cl 3.282502 2.762280 1.867421 2.728146 3.722242 6 7 8 9 10 6 H 0.000000 7 H 1.775256 0.000000 8 H 4.799127 5.624605 0.000000 9 H 4.817202 5.062540 1.765473 0.000000 10 H 4.472170 4.989260 1.770960 1.773255 0.000000 11 H 2.463145 3.697567 2.458466 3.084891 2.547167 12 H 3.001058 3.711660 2.504801 2.507914 3.079179 13 C 3.481221 2.760114 4.119913 2.855139 3.427824 14 H 4.331451 3.748141 3.852315 2.326004 2.971335 15 H 3.806637 3.159162 4.258544 2.991951 4.003336 16 H 3.738318 2.510039 5.169224 3.893265 4.299583 17 Cl 2.920407 2.896973 4.215956 3.780767 2.864446 11 12 13 14 15 11 H 0.000000 12 H 1.758024 0.000000 13 C 3.485539 2.825421 0.000000 14 H 3.821709 3.254591 1.092488 0.000000 15 H 3.790627 2.620106 1.097949 1.776261 0.000000 16 H 4.305034 3.793862 1.093858 1.771417 1.776078 17 Cl 2.901322 3.724878 2.736959 2.910547 3.728396 16 17 16 H 0.000000 17 Cl 2.933417 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9893535 2.3485416 1.8881417 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2979308792 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001093 0.001505 0.001437 Rot= 1.000000 -0.000341 -0.000121 -0.000091 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371498976 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015554 0.000022448 0.000010425 2 6 0.000054596 -0.000018667 -0.000049039 3 6 0.000002100 0.000007962 0.000007356 4 6 -0.000056238 0.000031971 0.000005036 5 1 0.000010991 -0.000009807 0.000005822 6 1 0.000011127 -0.000003583 0.000005481 7 1 0.000016433 -0.000001246 0.000000976 8 1 -0.000002581 -0.000004092 0.000002172 9 1 0.000002810 -0.000003876 0.000019284 10 1 -0.000002181 0.000001276 -0.000001954 11 1 -0.000016966 -0.000003923 -0.000007595 12 1 0.000001782 0.000007782 0.000017471 13 6 0.000001168 -0.000001500 -0.000027410 14 1 0.000002550 -0.000011506 0.000007194 15 1 -0.000009592 -0.000002196 -0.000001873 16 1 -0.000003677 -0.000003649 0.000005706 17 17 0.000003232 -0.000007394 0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056238 RMS 0.000016536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044139 RMS 0.000011792 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.54D-06 DEPred=-2.40D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 1.2810D+00 6.5556D-02 Trust test= 1.06D+00 RLast= 2.19D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00311 0.00399 0.00517 0.01595 0.03847 Eigenvalues --- 0.04404 0.05010 0.05347 0.05440 0.05490 Eigenvalues --- 0.05698 0.05742 0.07089 0.07527 0.07944 Eigenvalues --- 0.11795 0.13027 0.13321 0.13696 0.14277 Eigenvalues --- 0.14751 0.15473 0.16165 0.16527 0.16896 Eigenvalues --- 0.17912 0.18286 0.20532 0.26068 0.29197 Eigenvalues --- 0.29569 0.30646 0.33247 0.33607 0.33808 Eigenvalues --- 0.34036 0.34264 0.34270 0.34411 0.34575 Eigenvalues --- 0.34626 0.34741 0.34938 0.363551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.22557311D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14872 -0.14872 Iteration 1 RMS(Cart)= 0.00061794 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89303 0.00001 -0.00004 0.00006 0.00002 2.89305 R2 2.07020 -0.00000 -0.00003 0.00002 -0.00001 2.07019 R3 2.06971 0.00000 -0.00001 -0.00001 -0.00001 2.06969 R4 2.06780 -0.00000 0.00001 -0.00000 0.00001 2.06781 R5 2.90864 -0.00001 0.00003 -0.00001 0.00002 2.90866 R6 2.07202 0.00000 0.00005 -0.00004 0.00001 2.07202 R7 2.07943 -0.00002 -0.00003 -0.00001 -0.00004 2.07940 R8 2.89054 -0.00000 -0.00006 0.00006 -0.00000 2.89054 R9 2.88883 0.00001 -0.00000 0.00009 0.00009 2.88891 R10 3.52891 -0.00000 0.00014 -0.00024 -0.00010 3.52881 R11 2.07422 0.00000 0.00000 -0.00001 -0.00000 2.07422 R12 2.06746 -0.00001 -0.00003 0.00001 -0.00003 2.06743 R13 2.06692 0.00001 -0.00000 0.00004 0.00004 2.06696 R14 2.06450 0.00001 0.00000 0.00001 0.00001 2.06452 R15 2.07482 -0.00000 -0.00000 -0.00001 -0.00001 2.07481 R16 2.06709 0.00000 -0.00001 0.00001 0.00001 2.06710 A1 1.91849 0.00001 -0.00002 0.00011 0.00009 1.91859 A2 1.95582 -0.00000 0.00006 -0.00004 0.00003 1.95585 A3 1.94052 -0.00000 -0.00006 -0.00003 -0.00009 1.94043 A4 1.87432 0.00000 0.00002 0.00005 0.00007 1.87439 A5 1.88407 -0.00000 0.00001 -0.00003 -0.00002 1.88404 A6 1.88796 -0.00000 -0.00001 -0.00007 -0.00008 1.88788 A7 2.04045 -0.00004 -0.00008 -0.00002 -0.00011 2.04034 A8 1.91261 -0.00002 0.00015 -0.00022 -0.00007 1.91254 A9 1.90730 0.00004 -0.00017 0.00025 0.00007 1.90738 A10 1.88458 0.00004 0.00016 0.00006 0.00022 1.88480 A11 1.85433 -0.00000 -0.00000 -0.00010 -0.00011 1.85422 A12 1.85541 -0.00001 -0.00006 0.00005 -0.00000 1.85540 A13 1.92971 0.00001 -0.00003 0.00003 0.00000 1.92971 A14 1.97765 -0.00003 0.00012 -0.00026 -0.00014 1.97750 A15 1.88448 0.00001 0.00019 -0.00004 0.00015 1.88464 A16 1.94137 0.00002 -0.00028 0.00018 -0.00010 1.94127 A17 1.85755 -0.00001 0.00006 0.00005 0.00011 1.85766 A18 1.86704 0.00000 -0.00004 0.00005 0.00001 1.86704 A19 1.90905 -0.00000 -0.00003 -0.00001 -0.00004 1.90901 A20 1.94034 0.00001 -0.00004 0.00016 0.00012 1.94046 A21 1.93902 0.00001 -0.00009 0.00008 -0.00001 1.93901 A22 1.89053 0.00000 0.00014 -0.00002 0.00012 1.89065 A23 1.89040 -0.00001 -0.00004 -0.00012 -0.00016 1.89025 A24 1.89318 -0.00001 0.00005 -0.00009 -0.00004 1.89314 A25 1.95201 0.00001 -0.00004 0.00009 0.00006 1.95207 A26 1.90738 -0.00000 -0.00000 0.00003 0.00003 1.90741 A27 1.93305 0.00000 -0.00005 0.00003 -0.00001 1.93304 A28 1.89143 -0.00001 0.00004 -0.00007 -0.00004 1.89139 A29 1.88905 -0.00001 0.00002 -0.00010 -0.00008 1.88896 A30 1.88941 0.00000 0.00003 0.00001 0.00004 1.88946 D1 3.09675 0.00000 0.00098 0.00045 0.00143 3.09818 D2 0.94603 0.00000 0.00070 0.00057 0.00127 0.94730 D3 -1.08058 -0.00000 0.00078 0.00049 0.00127 -1.07931 D4 -1.10368 0.00001 0.00103 0.00057 0.00160 -1.10208 D5 3.02879 0.00001 0.00075 0.00069 0.00144 3.03023 D6 1.00218 0.00001 0.00083 0.00061 0.00144 1.00363 D7 1.01157 0.00000 0.00102 0.00043 0.00145 1.01302 D8 -1.13915 0.00000 0.00074 0.00055 0.00129 -1.13786 D9 3.11743 -0.00000 0.00082 0.00047 0.00129 3.11872 D10 3.14159 0.00003 0.00000 0.00000 0.00000 3.14159 D11 0.94859 0.00002 0.00031 -0.00007 0.00025 0.94883 D12 -1.11599 0.00002 0.00017 0.00005 0.00022 -1.11577 D13 -0.97655 0.00000 0.00028 -0.00026 0.00002 -0.97654 D14 3.11363 -0.00001 0.00059 -0.00033 0.00026 3.11389 D15 1.04905 -0.00000 0.00044 -0.00021 0.00024 1.04929 D16 1.00798 0.00001 0.00028 -0.00022 0.00006 1.00804 D17 -1.18503 0.00000 0.00060 -0.00029 0.00031 -1.18472 D18 3.03358 0.00001 0.00045 -0.00017 0.00028 3.03386 D19 -1.12012 0.00000 0.00041 -0.00042 -0.00001 -1.12013 D20 0.96687 0.00001 0.00054 -0.00035 0.00019 0.96706 D21 3.07706 0.00001 0.00052 -0.00031 0.00021 3.07727 D22 1.09316 -0.00002 0.00032 -0.00060 -0.00027 1.09289 D23 -3.10304 -0.00001 0.00046 -0.00053 -0.00007 -3.10311 D24 -0.99284 -0.00000 0.00044 -0.00049 -0.00005 -0.99289 D25 3.12077 -0.00001 0.00016 -0.00042 -0.00026 3.12051 D26 -1.07543 -0.00000 0.00029 -0.00035 -0.00006 -1.07549 D27 1.03476 0.00000 0.00027 -0.00031 -0.00003 1.03473 D28 -1.05571 -0.00000 0.00011 -0.00063 -0.00052 -1.05622 D29 1.03866 -0.00000 0.00013 -0.00064 -0.00051 1.03815 D30 3.11869 0.00000 0.00014 -0.00058 -0.00044 3.11825 D31 3.04072 -0.00000 0.00029 -0.00061 -0.00033 3.04040 D32 -1.14810 -0.00001 0.00031 -0.00062 -0.00031 -1.14841 D33 0.93194 -0.00000 0.00032 -0.00057 -0.00025 0.93169 D34 1.01895 -0.00000 0.00039 -0.00079 -0.00041 1.01855 D35 3.11332 -0.00000 0.00041 -0.00081 -0.00039 3.11292 D36 -1.08983 0.00000 0.00042 -0.00075 -0.00033 -1.09016 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003254 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-6.136477D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832770 -0.608718 0.925915 2 6 0 0.439589 0.242652 0.920122 3 6 0 1.463614 -0.027766 2.036984 4 6 0 2.672324 0.898585 1.893495 5 1 0 3.194403 0.673315 0.954626 6 1 0 2.365460 1.948509 1.873103 7 1 0 3.375532 0.759097 2.719579 8 1 0 -1.497001 -0.292956 0.113998 9 1 0 -0.616853 -1.672148 0.777479 10 1 0 -1.377227 -0.499488 1.868778 11 1 0 0.170999 1.305078 0.956897 12 1 0 0.973552 0.091671 -0.030088 13 6 0 1.895214 -1.491960 2.120186 14 1 0 1.050380 -2.153825 2.324476 15 1 0 2.346629 -1.791788 1.165301 16 1 0 2.638871 -1.632602 2.909949 17 17 0 0.662433 0.397999 3.669128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530935 0.000000 3 C 2.616364 1.539199 0.000000 4 C 3.936223 2.522461 1.529606 0.000000 5 H 4.226412 2.788488 2.158389 1.097628 0.000000 6 H 4.203005 2.743557 2.178496 1.094039 1.776758 7 H 4.774720 3.482028 2.177273 1.093789 1.776296 8 H 1.095498 2.164969 3.540260 4.687179 4.863086 9 H 1.095234 2.191546 2.935761 4.321209 4.478644 10 H 1.094237 2.179803 2.884648 4.284166 4.807384 11 H 2.161278 1.096468 2.148002 2.701681 3.088706 12 H 2.160390 1.100369 2.127725 2.690188 2.498030 13 C 3.106170 2.562786 1.528746 2.523885 2.781158 14 H 2.808840 2.844007 2.184844 3.483340 3.803426 15 H 3.400815 2.799261 2.156693 2.806145 2.615308 16 H 4.127592 3.508964 2.172279 2.727857 3.073948 17 Cl 3.282427 2.762395 1.867367 2.728208 3.722256 6 7 8 9 10 6 H 0.000000 7 H 1.775237 0.000000 8 H 4.799710 5.624717 0.000000 9 H 4.817026 5.061802 1.765513 0.000000 10 H 4.472182 4.989651 1.770947 1.773198 0.000000 11 H 2.463555 3.697861 2.458945 3.084926 2.546564 12 H 3.001233 3.711555 2.504461 2.508507 3.079175 13 C 3.481237 2.760049 4.119407 2.854087 3.428859 14 H 4.331549 3.748006 3.852038 2.324840 2.972838 15 H 3.806726 3.159341 4.257373 2.991145 4.004001 16 H 3.738202 2.509807 5.168890 3.892137 4.300816 17 Cl 2.920631 2.897057 4.216577 3.779380 2.864779 11 12 13 14 15 11 H 0.000000 12 H 1.758007 0.000000 13 C 3.485624 2.825071 0.000000 14 H 3.821988 3.254555 1.092494 0.000000 15 H 3.790432 2.619487 1.097943 1.776238 0.000000 16 H 4.305202 3.793445 1.093861 1.771371 1.776103 17 Cl 2.901809 3.724894 2.736953 2.910395 3.728382 16 17 16 H 0.000000 17 Cl 2.933598 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9893202 2.3486221 1.8881328 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2981280336 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000117 0.000297 0.000130 Rot= 1.000000 -0.000064 -0.000010 -0.000018 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371499053 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019170 0.000030274 0.000025734 2 6 0.000037072 -0.000031049 -0.000036513 3 6 0.000012226 -0.000011554 -0.000011304 4 6 -0.000029005 0.000015157 0.000029602 5 1 0.000003216 0.000001127 -0.000001977 6 1 0.000002710 0.000002842 -0.000002780 7 1 0.000002904 0.000001358 -0.000001533 8 1 0.000000852 -0.000001018 -0.000001135 9 1 0.000001176 -0.000003242 0.000005000 10 1 -0.000001258 -0.000002176 -0.000002166 11 1 -0.000006003 -0.000002588 0.000001841 12 1 0.000002008 0.000002646 0.000004663 13 6 -0.000006144 0.000000595 -0.000011722 14 1 0.000002845 -0.000002956 0.000004680 15 1 -0.000003898 0.000000888 -0.000001872 16 1 -0.000000968 -0.000001072 0.000002450 17 17 0.000001436 0.000000767 -0.000002969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037072 RMS 0.000012842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032705 RMS 0.000007343 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.77D-08 DEPred=-6.14D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.44D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00274 0.00369 0.00503 0.01627 0.03800 Eigenvalues --- 0.04393 0.04986 0.05366 0.05478 0.05548 Eigenvalues --- 0.05703 0.05733 0.07123 0.07583 0.07940 Eigenvalues --- 0.11506 0.13037 0.13316 0.13718 0.14164 Eigenvalues --- 0.14806 0.15423 0.16145 0.16518 0.16767 Eigenvalues --- 0.17915 0.18073 0.20501 0.26185 0.28885 Eigenvalues --- 0.29697 0.30706 0.33116 0.33432 0.33801 Eigenvalues --- 0.34024 0.34260 0.34275 0.34417 0.34576 Eigenvalues --- 0.34627 0.34826 0.34863 0.355371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.97027650D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65023 -0.70655 0.05631 Iteration 1 RMS(Cart)= 0.00028410 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89305 0.00000 0.00003 -0.00002 0.00001 2.89306 R2 2.07019 -0.00000 0.00001 -0.00001 -0.00000 2.07019 R3 2.06969 0.00000 -0.00001 0.00001 0.00000 2.06970 R4 2.06781 -0.00000 0.00000 -0.00000 -0.00000 2.06780 R5 2.90866 -0.00001 0.00000 -0.00002 -0.00002 2.90865 R6 2.07202 -0.00000 -0.00001 0.00002 0.00000 2.07203 R7 2.07940 -0.00000 -0.00001 -0.00000 -0.00002 2.07938 R8 2.89054 -0.00001 0.00002 -0.00005 -0.00002 2.89051 R9 2.88891 0.00000 0.00006 -0.00004 0.00001 2.88892 R10 3.52881 -0.00000 -0.00012 0.00006 -0.00006 3.52876 R11 2.07422 0.00000 -0.00000 0.00001 0.00001 2.07423 R12 2.06743 0.00000 -0.00001 0.00001 0.00000 2.06744 R13 2.06696 0.00000 0.00003 -0.00002 0.00000 2.06697 R14 2.06452 0.00000 0.00001 -0.00001 -0.00000 2.06451 R15 2.07481 0.00000 -0.00001 0.00000 -0.00000 2.07481 R16 2.06710 0.00000 0.00001 0.00000 0.00001 2.06710 A1 1.91859 0.00000 0.00007 -0.00006 0.00001 1.91860 A2 1.95585 -0.00000 -0.00001 0.00002 0.00001 1.95586 A3 1.94043 0.00000 -0.00003 0.00003 0.00000 1.94043 A4 1.87439 0.00000 0.00004 -0.00002 0.00002 1.87441 A5 1.88404 -0.00000 -0.00002 0.00002 0.00001 1.88405 A6 1.88788 -0.00000 -0.00005 0.00000 -0.00005 1.88783 A7 2.04034 -0.00001 -0.00004 -0.00001 -0.00005 2.04029 A8 1.91254 -0.00001 -0.00010 0.00003 -0.00007 1.91247 A9 1.90738 0.00002 0.00011 -0.00004 0.00007 1.90745 A10 1.88480 0.00001 0.00008 -0.00004 0.00005 1.88484 A11 1.85422 -0.00000 -0.00007 0.00005 -0.00002 1.85420 A12 1.85540 -0.00000 0.00002 0.00001 0.00003 1.85543 A13 1.92971 0.00000 0.00001 -0.00000 0.00001 1.92972 A14 1.97750 -0.00001 -0.00013 0.00003 -0.00010 1.97740 A15 1.88464 0.00000 0.00003 0.00003 0.00006 1.88469 A16 1.94127 0.00002 0.00004 -0.00004 -0.00000 1.94126 A17 1.85766 -0.00001 0.00005 -0.00005 0.00000 1.85766 A18 1.86704 0.00000 0.00002 0.00003 0.00005 1.86709 A19 1.90901 0.00000 -0.00001 0.00002 0.00001 1.90902 A20 1.94046 0.00000 0.00009 -0.00006 0.00003 1.94049 A21 1.93901 0.00000 0.00003 0.00000 0.00003 1.93904 A22 1.89065 -0.00000 0.00002 -0.00005 -0.00003 1.89062 A23 1.89025 -0.00000 -0.00009 0.00005 -0.00004 1.89020 A24 1.89314 -0.00000 -0.00004 0.00004 -0.00000 1.89314 A25 1.95207 0.00001 0.00005 -0.00002 0.00004 1.95211 A26 1.90741 -0.00000 0.00002 -0.00004 -0.00002 1.90739 A27 1.93304 0.00000 0.00001 -0.00000 0.00001 1.93305 A28 1.89139 -0.00000 -0.00004 0.00004 0.00000 1.89139 A29 1.88896 -0.00000 -0.00006 0.00001 -0.00005 1.88891 A30 1.88946 0.00000 0.00002 0.00001 0.00003 1.88949 D1 3.09818 -0.00000 0.00056 -0.00002 0.00054 3.09872 D2 0.94730 0.00001 0.00056 0.00002 0.00058 0.94788 D3 -1.07931 0.00000 0.00053 0.00001 0.00054 -1.07876 D4 -1.10208 -0.00000 0.00065 -0.00007 0.00058 -1.10150 D5 3.03023 0.00001 0.00065 -0.00004 0.00062 3.03085 D6 1.00363 0.00000 0.00062 -0.00004 0.00058 1.00420 D7 1.01302 -0.00000 0.00056 -0.00003 0.00053 1.01355 D8 -1.13786 0.00000 0.00056 0.00000 0.00056 -1.13729 D9 3.11872 0.00000 0.00053 -0.00000 0.00053 3.11925 D10 3.14159 0.00003 0.00000 0.00000 0.00000 3.14159 D11 0.94883 0.00002 0.00004 0.00004 0.00008 0.94891 D12 -1.11577 0.00002 0.00008 -0.00004 0.00004 -1.11573 D13 -0.97654 0.00001 -0.00009 0.00000 -0.00009 -0.97663 D14 3.11389 -0.00000 -0.00005 0.00004 -0.00002 3.11388 D15 1.04929 -0.00000 -0.00001 -0.00003 -0.00005 1.04924 D16 1.00804 0.00002 -0.00007 0.00002 -0.00005 1.00799 D17 -1.18472 -0.00000 -0.00003 0.00006 0.00003 -1.18469 D18 3.03386 0.00000 0.00001 -0.00001 -0.00000 3.03386 D19 -1.12013 0.00000 -0.00016 0.00012 -0.00004 -1.12017 D20 0.96706 -0.00000 -0.00008 0.00003 -0.00005 0.96701 D21 3.07727 0.00000 -0.00006 0.00005 -0.00001 3.07726 D22 1.09289 -0.00000 -0.00030 0.00013 -0.00017 1.09272 D23 -3.10311 -0.00000 -0.00022 0.00004 -0.00018 -3.10329 D24 -0.99289 -0.00000 -0.00020 0.00006 -0.00014 -0.99303 D25 3.12051 0.00000 -0.00023 0.00011 -0.00012 3.12040 D26 -1.07549 0.00000 -0.00015 0.00002 -0.00013 -1.07561 D27 1.03473 0.00000 -0.00013 0.00004 -0.00009 1.03464 D28 -1.05622 0.00000 -0.00038 -0.00014 -0.00051 -1.05674 D29 1.03815 0.00000 -0.00038 -0.00012 -0.00050 1.03765 D30 3.11825 0.00000 -0.00034 -0.00013 -0.00047 3.11778 D31 3.04040 -0.00001 -0.00032 -0.00012 -0.00044 3.03995 D32 -1.14841 -0.00001 -0.00032 -0.00011 -0.00043 -1.14885 D33 0.93169 -0.00000 -0.00028 -0.00012 -0.00040 0.93128 D34 1.01855 -0.00000 -0.00041 -0.00006 -0.00047 1.01807 D35 3.11292 -0.00000 -0.00041 -0.00005 -0.00046 3.11246 D36 -1.09016 0.00000 -0.00037 -0.00006 -0.00043 -1.09059 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-9.824160D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0965 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1004 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5296 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5287 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8674 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0976 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0925 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.927 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0617 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1786 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3947 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.9478 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1675 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.903 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.5806 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.2847 -DE/DX = 0.0 ! ! A10 A(3,2,11) 107.991 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.2392 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.3068 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.5643 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.3027 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.9816 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.2263 -DE/DX = 0.0 ! ! A17 A(4,3,17) 106.436 -DE/DX = 0.0 ! ! A18 A(13,3,17) 106.9738 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.3784 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.18 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0973 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3262 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3031 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4689 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.8454 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2866 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.7552 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3687 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2297 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2579 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.5124 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) 54.2763 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -61.8397 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.1444 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 173.6194 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 57.5035 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 58.0418 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -65.1943 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) 178.6897 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 54.3641 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -63.9291 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -55.9514 -DE/DX = 0.0 ! ! D14 D(11,2,3,13) 178.4129 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 60.1196 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 57.7563 -DE/DX = 0.0 ! ! D17 D(12,2,3,13) -67.8794 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 173.8273 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -64.1786 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 55.4082 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 176.3148 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 62.6181 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -177.7951 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -56.8886 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 178.7923 -DE/DX = 0.0 ! ! D26 D(17,3,4,6) -61.6209 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 59.2857 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -60.5172 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 59.4816 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) 178.6627 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 174.2019 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -65.7992 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 53.3819 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 58.3585 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) 178.3573 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -62.4616 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01146082 RMS(Int)= 0.00788697 Iteration 2 RMS(Cart)= 0.00010414 RMS(Int)= 0.00788675 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00788675 Iteration 1 RMS(Cart)= 0.00769352 RMS(Int)= 0.00528263 Iteration 2 RMS(Cart)= 0.00516236 RMS(Int)= 0.00583738 Iteration 3 RMS(Cart)= 0.00346245 RMS(Int)= 0.00671645 Iteration 4 RMS(Cart)= 0.00232164 RMS(Int)= 0.00745675 Iteration 5 RMS(Cart)= 0.00155641 RMS(Int)= 0.00800152 Iteration 6 RMS(Cart)= 0.00104327 RMS(Int)= 0.00838400 Iteration 7 RMS(Cart)= 0.00069925 RMS(Int)= 0.00864705 Iteration 8 RMS(Cart)= 0.00046864 RMS(Int)= 0.00882607 Iteration 9 RMS(Cart)= 0.00031408 RMS(Int)= 0.00894718 Iteration 10 RMS(Cart)= 0.00021049 RMS(Int)= 0.00902884 Iteration 11 RMS(Cart)= 0.00014106 RMS(Int)= 0.00908378 Iteration 12 RMS(Cart)= 0.00009453 RMS(Int)= 0.00912069 Iteration 13 RMS(Cart)= 0.00006335 RMS(Int)= 0.00914547 Iteration 14 RMS(Cart)= 0.00004245 RMS(Int)= 0.00916209 Iteration 15 RMS(Cart)= 0.00002845 RMS(Int)= 0.00917324 Iteration 16 RMS(Cart)= 0.00001906 RMS(Int)= 0.00918071 Iteration 17 RMS(Cart)= 0.00001278 RMS(Int)= 0.00918572 Iteration 18 RMS(Cart)= 0.00000856 RMS(Int)= 0.00918908 Iteration 19 RMS(Cart)= 0.00000574 RMS(Int)= 0.00919133 Iteration 20 RMS(Cart)= 0.00000384 RMS(Int)= 0.00919284 Iteration 21 RMS(Cart)= 0.00000258 RMS(Int)= 0.00919385 Iteration 22 RMS(Cart)= 0.00000173 RMS(Int)= 0.00919453 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00919498 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00919529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839255 -0.589664 0.939053 2 6 0 0.462034 0.216086 0.899603 3 6 0 1.479708 -0.051725 2.022869 4 6 0 2.655891 0.918755 1.901516 5 1 0 3.197871 0.719261 0.968051 6 1 0 2.311501 1.957100 1.884213 7 1 0 3.353077 0.798809 2.735762 8 1 0 -1.502779 -0.267199 0.129194 9 1 0 -0.662691 -1.662923 0.809985 10 1 0 -1.367026 -0.442206 1.886269 11 1 0 0.194857 1.279103 0.928900 12 1 0 1.001304 0.058829 -0.046578 13 6 0 1.905849 -1.517171 2.112102 14 1 0 1.057091 -2.176076 2.309599 15 1 0 2.365024 -1.819800 1.161809 16 1 0 2.641777 -1.659048 2.908866 17 17 0 0.670915 0.383526 3.648716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531058 0.000000 3 C 2.615649 1.539191 0.000000 4 C 3.926538 2.512087 1.529694 0.000000 5 H 4.244115 2.782567 2.158506 1.097678 0.000000 6 H 4.160119 2.724173 2.178642 1.094105 1.776865 7 H 4.767773 3.474072 2.177415 1.093810 1.776293 8 H 1.095500 2.165083 3.539443 4.673558 4.875746 9 H 1.095317 2.191737 2.942264 4.343902 4.539133 10 H 1.094306 2.179981 2.876635 4.246918 4.799002 11 H 2.135833 1.096471 2.149119 2.670678 3.055004 12 H 2.186245 1.100363 2.126900 2.696702 2.508098 13 C 3.126005 2.561042 1.528755 2.557468 2.824855 14 H 2.826876 2.839828 2.184877 3.507231 3.842612 15 H 3.439514 2.799099 2.156687 2.851570 2.679180 16 H 4.140208 3.507783 2.172299 2.767674 3.119673 17 Cl 3.251151 2.762117 1.867342 2.698019 3.699215 6 7 8 9 10 6 H 0.000000 7 H 1.775290 0.000000 8 H 4.751456 5.613368 0.000000 9 H 4.806698 5.088726 1.765579 0.000000 10 H 4.391837 4.953900 1.770979 1.773310 0.000000 11 H 2.419191 3.670120 2.431574 3.066766 2.513751 12 H 3.007990 3.717502 2.531328 2.543031 3.097728 13 C 3.505289 2.801283 4.136798 2.883427 3.452284 14 H 4.340235 3.781945 3.866641 2.338764 3.010293 15 H 3.845738 3.211026 4.293805 3.052122 4.043613 16 H 3.772999 2.564561 5.180845 3.914693 4.312414 17 Cl 2.877695 2.863553 4.187532 3.744977 2.818024 11 12 13 14 15 11 H 0.000000 12 H 1.758119 0.000000 13 C 3.485199 2.821680 0.000000 14 H 3.819430 3.247997 1.092497 0.000000 15 H 3.790392 2.617093 1.097945 1.776244 0.000000 16 H 4.305858 3.791688 1.093870 1.771346 1.776131 17 Cl 2.902773 3.724216 2.738411 2.914435 3.729525 16 17 16 H 0.000000 17 Cl 2.933220 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9898726 2.3525743 1.9066292 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.6515391818 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.006191 -0.007102 -0.012869 Rot= 1.000000 -0.000876 -0.000303 -0.000204 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370927304 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001516864 -0.003005121 -0.002695080 2 6 -0.003265481 0.002873039 0.002914736 3 6 -0.003410525 0.004512747 0.001206581 4 6 0.003324560 -0.004061659 -0.001604891 5 1 0.000544183 0.000212013 -0.000250045 6 1 -0.000395380 -0.000752747 0.000082797 7 1 0.000258040 -0.000049790 -0.000156119 8 1 0.000031293 -0.000114980 -0.000108364 9 1 -0.000514556 -0.000402957 0.000046333 10 1 0.000649360 0.000286004 -0.000240695 11 1 0.002415534 0.000976468 -0.000157211 12 1 -0.001997277 -0.001710081 -0.000351077 13 6 0.002720370 0.002074134 -0.000316334 14 1 -0.000231880 0.000540017 -0.000095261 15 1 0.000069717 -0.000029222 -0.000031371 16 1 0.000113953 -0.000118907 0.000012525 17 17 -0.001828776 -0.001228959 0.001743476 ------------------------------------------------------------------- Cartesian Forces: Max 0.004512747 RMS 0.001690603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005045092 RMS 0.001215277 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00274 0.00369 0.00502 0.01625 0.03762 Eigenvalues --- 0.04413 0.04984 0.05367 0.05476 0.05547 Eigenvalues --- 0.05703 0.05733 0.07159 0.07575 0.07939 Eigenvalues --- 0.11524 0.13041 0.13320 0.13661 0.14153 Eigenvalues --- 0.14819 0.15409 0.16143 0.16516 0.16769 Eigenvalues --- 0.17909 0.18054 0.20535 0.26148 0.28885 Eigenvalues --- 0.29688 0.30707 0.33150 0.33426 0.33802 Eigenvalues --- 0.34024 0.34257 0.34275 0.34416 0.34575 Eigenvalues --- 0.34627 0.34829 0.34861 0.355601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.51525020D-04 EMin= 2.73972281D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03012827 RMS(Int)= 0.00051506 Iteration 2 RMS(Cart)= 0.00054312 RMS(Int)= 0.00009057 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009057 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000377 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000419 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89328 0.00020 0.00000 0.00026 0.00026 2.89354 R2 2.07019 0.00003 0.00000 0.00014 0.00014 2.07033 R3 2.06985 0.00031 0.00000 0.00047 0.00047 2.07032 R4 2.06794 -0.00048 0.00000 -0.00142 -0.00142 2.06652 R5 2.90865 0.00101 0.00000 -0.00030 -0.00030 2.90835 R6 2.07203 0.00035 0.00000 0.00056 0.00056 2.07259 R7 2.07939 -0.00043 0.00000 -0.00016 -0.00016 2.07923 R8 2.89070 0.00007 0.00000 -0.00029 -0.00029 2.89041 R9 2.88893 -0.00164 0.00000 -0.00080 -0.00080 2.88813 R10 3.52877 0.00202 0.00000 0.00197 0.00197 3.53073 R11 2.07431 0.00044 0.00000 0.00053 0.00053 2.07484 R12 2.06756 -0.00059 0.00000 -0.00042 -0.00042 2.06713 R13 2.06700 0.00005 0.00000 -0.00010 -0.00010 2.06690 R14 2.06452 -0.00016 0.00000 0.00026 0.00026 2.06478 R15 2.07482 0.00006 0.00000 -0.00014 -0.00014 2.07468 R16 2.06711 0.00010 0.00000 0.00002 0.00002 2.06713 A1 1.91859 0.00004 0.00000 -0.00123 -0.00123 1.91736 A2 1.95587 0.00100 0.00000 0.00101 0.00101 1.95688 A3 1.94046 -0.00101 0.00000 -0.00007 -0.00007 1.94039 A4 1.87439 -0.00037 0.00000 -0.00047 -0.00047 1.87392 A5 1.88401 0.00035 0.00000 0.00177 0.00177 1.88578 A6 1.88786 -0.00001 0.00000 -0.00097 -0.00097 1.88689 A7 2.03933 0.00084 0.00000 0.00491 0.00473 2.04406 A8 1.87803 0.00257 0.00000 0.02669 0.02669 1.90472 A9 1.94280 -0.00310 0.00000 -0.02946 -0.02937 1.91343 A10 1.88630 -0.00173 0.00000 -0.00363 -0.00389 1.88241 A11 1.85316 0.00124 0.00000 0.00097 0.00084 1.85400 A12 1.85558 0.00010 0.00000 0.00024 0.00045 1.85603 A13 1.91782 0.00251 0.00000 0.01276 0.01246 1.93028 A14 1.97544 0.00119 0.00000 -0.00107 -0.00109 1.97435 A15 1.88438 -0.00110 0.00000 0.00308 0.00284 1.88722 A16 1.98063 -0.00505 0.00000 -0.03311 -0.03302 1.94761 A17 1.82784 0.00251 0.00000 0.02226 0.02212 1.84997 A18 1.86852 0.00010 0.00000 -0.00077 -0.00057 1.86795 A19 1.90902 0.00077 0.00000 0.00134 0.00134 1.91035 A20 1.94048 -0.00105 0.00000 -0.00070 -0.00070 1.93978 A21 1.93908 0.00031 0.00000 0.00048 0.00048 1.93956 A22 1.89067 0.00010 0.00000 -0.00111 -0.00111 1.88956 A23 1.89015 -0.00043 0.00000 -0.00061 -0.00061 1.88954 A24 1.89311 0.00031 0.00000 0.00056 0.00056 1.89367 A25 1.95210 -0.00089 0.00000 -0.00059 -0.00059 1.95151 A26 1.90739 0.00014 0.00000 -0.00079 -0.00079 1.90660 A27 1.93305 0.00034 0.00000 0.00146 0.00146 1.93451 A28 1.89140 0.00028 0.00000 -0.00007 -0.00007 1.89132 A29 1.88891 0.00027 0.00000 -0.00044 -0.00044 1.88847 A30 1.88949 -0.00012 0.00000 0.00044 0.00044 1.88993 D1 3.08083 0.00011 0.00000 0.03309 0.03312 3.11395 D2 0.95680 -0.00022 0.00000 0.01339 0.01325 0.97005 D3 -1.06980 -0.00016 0.00000 0.01340 0.01351 -1.05629 D4 -1.11941 0.00032 0.00000 0.03233 0.03236 -1.08705 D5 3.03975 -0.00001 0.00000 0.01263 0.01249 3.05224 D6 1.01315 0.00005 0.00000 0.01263 0.01274 1.02589 D7 0.99570 0.00030 0.00000 0.03173 0.03176 1.02746 D8 -1.12833 -0.00004 0.00000 0.01203 0.01189 -1.11644 D9 3.12826 0.00002 0.00000 0.01203 0.01214 3.14040 D10 -3.05433 -0.00437 0.00000 0.00000 -0.00000 -3.05433 D11 0.99463 -0.00059 0.00000 0.03490 0.03499 1.02962 D12 -1.07040 -0.00071 0.00000 0.03447 0.03447 -1.03593 D13 -0.93463 -0.00177 0.00000 0.03567 0.03562 -0.89901 D14 3.11433 0.00200 0.00000 0.07058 0.07061 -3.09825 D15 1.04930 0.00189 0.00000 0.07015 0.07009 1.11939 D16 1.05032 -0.00186 0.00000 0.03475 0.03475 1.08507 D17 -1.18391 0.00191 0.00000 0.06965 0.06974 -1.11417 D18 3.03425 0.00180 0.00000 0.06922 0.06922 3.10347 D19 -1.13389 0.00062 0.00000 0.02449 0.02459 -1.10930 D20 0.95334 0.00058 0.00000 0.02353 0.02363 0.97696 D21 3.06358 0.00047 0.00000 0.02409 0.02419 3.08777 D22 1.09746 0.00030 0.00000 0.00730 0.00737 1.10483 D23 -3.09850 0.00027 0.00000 0.00634 0.00641 -3.09208 D24 -0.98825 0.00016 0.00000 0.00690 0.00697 -0.98128 D25 3.12931 -0.00060 0.00000 0.00321 0.00305 3.13236 D26 -1.06665 -0.00064 0.00000 0.00225 0.00209 -1.06456 D27 1.04360 -0.00075 0.00000 0.00281 0.00264 1.04624 D28 -1.05167 0.00031 0.00000 0.00120 0.00131 -1.05036 D29 1.04272 0.00019 0.00000 0.00021 0.00032 1.04304 D30 3.12285 0.00033 0.00000 0.00115 0.00126 3.12411 D31 3.03036 0.00011 0.00000 0.01255 0.01251 3.04288 D32 -1.15844 -0.00002 0.00000 0.01156 0.01152 -1.14691 D33 0.92170 0.00013 0.00000 0.01250 0.01246 0.93416 D34 1.02255 -0.00028 0.00000 0.00387 0.00380 1.02636 D35 3.11694 -0.00040 0.00000 0.00288 0.00281 3.11975 D36 -1.08612 -0.00026 0.00000 0.00382 0.00375 -1.08236 Item Value Threshold Converged? Maximum Force 0.003066 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.095983 0.001800 NO RMS Displacement 0.030151 0.001200 NO Predicted change in Energy=-4.402162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854910 -0.581721 0.944679 2 6 0 0.452413 0.214274 0.901609 3 6 0 1.468694 -0.044496 2.028037 4 6 0 2.657189 0.911090 1.910453 5 1 0 3.190776 0.717153 0.970676 6 1 0 2.326360 1.953740 1.907959 7 1 0 3.358649 0.771544 2.737973 8 1 0 -1.498478 -0.285804 0.108895 9 1 0 -0.684029 -1.660546 0.859815 10 1 0 -1.400048 -0.395986 1.874295 11 1 0 0.220607 1.286259 0.897582 12 1 0 0.979870 0.008037 -0.041721 13 6 0 1.923868 -1.501566 2.102641 14 1 0 1.086854 -2.179509 2.286073 15 1 0 2.394647 -1.782674 1.151501 16 1 0 2.657109 -1.639731 2.902540 17 17 0 0.645578 0.355594 3.656922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531195 0.000000 3 C 2.619429 1.539035 0.000000 4 C 3.936502 2.522768 1.529540 0.000000 5 H 4.249156 2.785011 2.159558 1.097956 0.000000 6 H 4.180544 2.747755 2.177833 1.093881 1.776194 7 H 4.775071 3.482670 2.177582 1.093758 1.776085 8 H 1.095574 2.164359 3.541955 4.684841 4.872134 9 H 1.095566 2.192761 2.934379 4.345215 4.547512 10 H 1.093554 2.179483 2.894280 4.262737 4.809498 11 H 2.155992 1.096769 2.146289 2.665257 3.025084 12 H 2.164998 1.100280 2.127347 2.727616 2.532962 13 C 3.147792 2.559641 1.528333 2.528953 2.794479 14 H 2.850037 2.837156 2.184185 3.486953 3.814107 15 H 3.470545 2.796877 2.155683 2.810925 2.629763 16 H 4.157749 3.507384 2.172984 2.736955 3.093833 17 Cl 3.238253 2.765689 1.868384 2.721270 3.718156 6 7 8 9 10 6 H 0.000000 7 H 1.775424 0.000000 8 H 4.783469 5.623319 0.000000 9 H 4.819141 5.077971 1.765537 0.000000 10 H 4.405504 4.975365 1.771572 1.772277 0.000000 11 H 2.429113 3.674136 2.459403 3.082767 2.531884 12 H 3.065950 3.737409 2.500247 2.522994 3.081941 13 C 3.484113 2.762114 4.143133 2.893272 3.510393 14 H 4.331639 3.751530 3.874295 2.332287 3.087911 15 H 3.812832 3.157566 4.299310 3.094874 4.104271 16 H 3.743210 2.516642 5.187145 3.916167 4.366315 17 Cl 2.904819 2.894519 4.194862 3.695468 2.815531 11 12 13 14 15 11 H 0.000000 12 H 1.758585 0.000000 13 C 3.482130 2.787171 0.000000 14 H 3.832732 3.196159 1.092633 0.000000 15 H 3.769519 2.575271 1.097871 1.776248 0.000000 16 H 4.303233 3.767883 1.093879 1.771184 1.776361 17 Cl 2.942906 3.729948 2.738405 2.915596 3.729420 16 17 16 H 0.000000 17 Cl 2.932008 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9688079 2.3701161 1.8943969 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4257032682 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.008740 0.013235 0.003553 Rot= 0.999990 -0.003841 0.000936 -0.001845 Ang= -0.50 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371375384 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000659188 -0.001031844 -0.000855873 2 6 -0.000764175 0.001324276 0.000758834 3 6 -0.000553407 0.000548962 0.000693960 4 6 0.000624287 -0.000725608 -0.000885506 5 1 -0.000027322 -0.000054953 0.000026876 6 1 -0.000050436 -0.000056981 0.000071954 7 1 -0.000010305 -0.000054636 0.000015777 8 1 0.000016209 -0.000012891 0.000009479 9 1 -0.000002262 0.000014121 0.000045380 10 1 -0.000008292 0.000088134 0.000025691 11 1 0.000051071 0.000062311 -0.000165610 12 1 -0.000156455 -0.000047572 0.000013163 13 6 0.000225778 0.000025525 0.000136418 14 1 -0.000067514 0.000024438 -0.000074883 15 1 0.000059300 -0.000016033 0.000040466 16 1 -0.000009956 0.000006352 -0.000001993 17 17 0.000014293 -0.000093601 0.000145867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324276 RMS 0.000399571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134698 RMS 0.000229618 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-04 DEPred=-4.40D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.2810D+00 5.5590D-01 Trust test= 1.02D+00 RLast= 1.85D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00367 0.00503 0.01603 0.03791 Eigenvalues --- 0.04397 0.04985 0.05365 0.05475 0.05548 Eigenvalues --- 0.05703 0.05733 0.07151 0.07558 0.07945 Eigenvalues --- 0.11553 0.13040 0.13320 0.13697 0.14161 Eigenvalues --- 0.14874 0.15392 0.16162 0.16519 0.16724 Eigenvalues --- 0.17890 0.18046 0.20578 0.26082 0.28824 Eigenvalues --- 0.29760 0.30732 0.33103 0.33431 0.33804 Eigenvalues --- 0.34026 0.34259 0.34276 0.34417 0.34581 Eigenvalues --- 0.34627 0.34818 0.34858 0.355311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.88524928D-06 EMin= 2.73409436D-03 Quartic linear search produced a step of 0.05777. Iteration 1 RMS(Cart)= 0.00572632 RMS(Int)= 0.00002496 Iteration 2 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89354 -0.00010 0.00001 -0.00031 -0.00029 2.89324 R2 2.07033 -0.00002 0.00001 -0.00002 -0.00001 2.07032 R3 2.07032 -0.00002 0.00003 -0.00013 -0.00011 2.07021 R4 2.06652 0.00004 -0.00008 0.00022 0.00014 2.06666 R5 2.90835 0.00033 -0.00002 0.00093 0.00091 2.90927 R6 2.07259 0.00005 0.00003 0.00006 0.00009 2.07268 R7 2.07923 -0.00008 -0.00001 -0.00017 -0.00018 2.07905 R8 2.89041 -0.00008 -0.00002 -0.00014 -0.00016 2.89025 R9 2.88813 0.00003 -0.00005 0.00031 0.00026 2.88840 R10 3.53073 0.00010 0.00011 -0.00033 -0.00022 3.53052 R11 2.07484 -0.00003 0.00003 -0.00014 -0.00011 2.07473 R12 2.06713 -0.00004 -0.00002 -0.00002 -0.00005 2.06709 R13 2.06690 0.00001 -0.00001 0.00007 0.00006 2.06696 R14 2.06478 0.00002 0.00001 0.00007 0.00009 2.06486 R15 2.07468 -0.00001 -0.00001 0.00001 0.00000 2.07468 R16 2.06713 -0.00001 0.00000 -0.00009 -0.00009 2.06704 A1 1.91736 0.00001 -0.00007 0.00010 0.00003 1.91739 A2 1.95688 0.00003 0.00006 -0.00002 0.00004 1.95692 A3 1.94039 -0.00009 -0.00000 -0.00027 -0.00027 1.94012 A4 1.87392 0.00001 -0.00003 0.00019 0.00017 1.87409 A5 1.88578 0.00002 0.00010 -0.00008 0.00002 1.88580 A6 1.88689 0.00003 -0.00006 0.00009 0.00003 1.88692 A7 2.04406 -0.00008 0.00027 -0.00034 -0.00008 2.04398 A8 1.90472 0.00046 0.00154 -0.00001 0.00153 1.90625 A9 1.91343 -0.00050 -0.00170 -0.00050 -0.00219 1.91124 A10 1.88241 0.00008 -0.00022 0.00182 0.00158 1.88398 A11 1.85400 0.00008 0.00005 -0.00039 -0.00035 1.85365 A12 1.85603 -0.00005 0.00003 -0.00060 -0.00056 1.85546 A13 1.93028 0.00005 0.00072 -0.00123 -0.00053 1.92975 A14 1.97435 0.00022 -0.00006 0.00101 0.00095 1.97530 A15 1.88722 0.00004 0.00016 0.00095 0.00110 1.88832 A16 1.94761 -0.00060 -0.00191 -0.00005 -0.00195 1.94565 A17 1.84997 0.00045 0.00128 0.00004 0.00131 1.85127 A18 1.86795 -0.00012 -0.00003 -0.00071 -0.00074 1.86722 A19 1.91035 -0.00004 0.00008 -0.00037 -0.00029 1.91006 A20 1.93978 -0.00007 -0.00004 -0.00011 -0.00015 1.93963 A21 1.93956 -0.00006 0.00003 -0.00030 -0.00028 1.93928 A22 1.88956 0.00009 -0.00006 0.00064 0.00057 1.89013 A23 1.88954 0.00004 -0.00004 0.00016 0.00012 1.88966 A24 1.89367 0.00005 0.00003 0.00002 0.00005 1.89372 A25 1.95151 -0.00009 -0.00003 -0.00004 -0.00008 1.95143 A26 1.90660 0.00007 -0.00005 0.00040 0.00035 1.90696 A27 1.93451 0.00000 0.00008 -0.00043 -0.00035 1.93416 A28 1.89132 0.00000 -0.00000 -0.00003 -0.00003 1.89129 A29 1.88847 0.00006 -0.00003 0.00027 0.00024 1.88872 A30 1.88993 -0.00004 0.00003 -0.00016 -0.00014 1.88979 D1 3.11395 0.00027 0.00191 0.00910 0.01102 3.12497 D2 0.97005 -0.00017 0.00077 0.00692 0.00768 0.97773 D3 -1.05629 -0.00009 0.00078 0.00793 0.00871 -1.04758 D4 -1.08705 0.00030 0.00187 0.00940 0.01127 -1.07578 D5 3.05224 -0.00013 0.00072 0.00721 0.00793 3.06016 D6 1.02589 -0.00006 0.00074 0.00822 0.00896 1.03485 D7 1.02746 0.00030 0.00183 0.00931 0.01114 1.03860 D8 -1.11644 -0.00014 0.00069 0.00712 0.00780 -1.10864 D9 3.14040 -0.00006 0.00070 0.00813 0.00884 -3.13395 D10 -3.05433 -0.00113 -0.00000 0.00000 0.00000 -3.05433 D11 1.02962 -0.00054 0.00202 0.00027 0.00230 1.03192 D12 -1.03593 -0.00055 0.00199 -0.00008 0.00191 -1.03402 D13 -0.89901 -0.00051 0.00206 0.00124 0.00329 -0.89572 D14 -3.09825 0.00008 0.00408 0.00151 0.00559 -3.09265 D15 1.11939 0.00008 0.00405 0.00116 0.00520 1.12459 D16 1.08507 -0.00049 0.00201 0.00120 0.00320 1.08827 D17 -1.11417 0.00011 0.00403 0.00147 0.00550 -1.10866 D18 3.10347 0.00010 0.00400 0.00112 0.00512 3.10858 D19 -1.10930 0.00015 0.00142 0.00404 0.00546 -1.10384 D20 0.97696 0.00019 0.00136 0.00453 0.00590 0.98286 D21 3.08777 0.00016 0.00140 0.00427 0.00567 3.09344 D22 1.10483 0.00001 0.00043 0.00438 0.00481 1.10964 D23 -3.09208 0.00005 0.00037 0.00487 0.00524 -3.08684 D24 -0.98128 0.00003 0.00040 0.00461 0.00502 -0.97626 D25 3.13236 -0.00018 0.00018 0.00352 0.00369 3.13604 D26 -1.06456 -0.00014 0.00012 0.00401 0.00412 -1.06044 D27 1.04624 -0.00016 0.00015 0.00375 0.00390 1.05014 D28 -1.05036 -0.00008 0.00008 0.00648 0.00656 -1.04380 D29 1.04304 -0.00009 0.00002 0.00668 0.00671 1.04974 D30 3.12411 -0.00009 0.00007 0.00647 0.00654 3.13065 D31 3.04288 0.00017 0.00072 0.00738 0.00810 3.05098 D32 -1.14691 0.00016 0.00067 0.00758 0.00825 -1.13867 D33 0.93416 0.00016 0.00072 0.00737 0.00808 0.94224 D34 1.02636 0.00002 0.00022 0.00778 0.00800 1.03435 D35 3.11975 0.00001 0.00016 0.00798 0.00814 3.12789 D36 -1.08236 0.00001 0.00022 0.00777 0.00798 -1.07438 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.022731 0.001800 NO RMS Displacement 0.005726 0.001200 NO Predicted change in Energy=-4.743017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856246 -0.580361 0.945528 2 6 0 0.451335 0.214894 0.902132 3 6 0 1.468105 -0.044722 2.028582 4 6 0 2.656696 0.910508 1.910185 5 1 0 3.186112 0.719923 0.967435 6 1 0 2.326455 1.953315 1.913833 7 1 0 3.361349 0.766679 2.734293 8 1 0 -1.495256 -0.292110 0.103599 9 1 0 -0.685186 -1.659921 0.871843 10 1 0 -1.406225 -0.385630 1.870529 11 1 0 0.221610 1.287357 0.894829 12 1 0 0.977689 0.005230 -0.040946 13 6 0 1.925811 -1.501211 2.101892 14 1 0 1.088917 -2.181354 2.277848 15 1 0 2.403584 -1.778866 1.153228 16 1 0 2.654033 -1.639866 2.906213 17 17 0 0.646365 0.351792 3.658905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531039 0.000000 3 C 2.619642 1.539517 0.000000 4 C 3.936244 2.522632 1.529455 0.000000 5 H 4.246396 2.781785 2.159228 1.097899 0.000000 6 H 4.181712 2.749859 2.177633 1.093855 1.776495 7 H 4.775176 3.482738 2.177331 1.093790 1.776143 8 H 1.095567 2.164237 3.542354 4.684950 4.866789 9 H 1.095509 2.192607 2.929774 4.342054 4.545299 10 H 1.093629 2.179209 2.898788 4.264842 4.809095 11 H 2.157015 1.096815 2.147925 2.665072 3.019193 12 H 2.163184 1.100183 2.127428 2.728646 2.530761 13 C 3.150394 2.560961 1.528473 2.527317 2.794421 14 H 2.849898 2.835685 2.184288 3.486075 3.812194 15 H 3.479374 2.801679 2.156066 2.805314 2.625037 16 H 4.157992 3.508326 2.172819 2.737971 3.100093 17 Cl 3.238698 2.767051 1.868269 2.722428 3.718850 6 7 8 9 10 6 H 0.000000 7 H 1.775462 0.000000 8 H 4.787939 5.623895 0.000000 9 H 4.817800 5.072628 1.765593 0.000000 10 H 4.405161 4.980328 1.771641 1.772311 0.000000 11 H 2.431511 3.675962 2.463410 3.083708 2.529965 12 H 3.071704 3.736789 2.494947 2.524097 3.080512 13 C 3.482762 2.757540 4.142318 2.890591 3.521437 14 H 4.331224 3.750092 3.869697 2.322969 3.101011 15 H 3.809678 3.145931 4.302687 3.103840 4.119499 16 H 3.742068 2.514221 5.185334 3.910172 4.373951 17 Cl 2.903937 2.897960 4.200160 3.686154 2.820498 11 12 13 14 15 11 H 0.000000 12 H 1.758175 0.000000 13 C 3.483879 2.785687 0.000000 14 H 3.833656 3.189095 1.092679 0.000000 15 H 3.772201 2.577251 1.097872 1.776264 0.000000 16 H 4.304762 3.768583 1.093831 1.771338 1.776233 17 Cl 2.948866 3.730787 2.737680 2.918904 3.729067 16 17 16 H 0.000000 17 Cl 2.926427 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9678129 2.3699616 1.8935985 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3961653444 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001758 0.002200 0.002163 Rot= 1.000000 -0.000541 -0.000232 -0.000128 Ang= -0.07 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371380696 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478444 -0.000813736 -0.000624606 2 6 -0.000539725 0.000931382 0.000703360 3 6 -0.000448034 0.000520775 0.000505670 4 6 0.000530099 -0.000586562 -0.000679415 5 1 -0.000014673 -0.000029043 0.000022926 6 1 -0.000006004 -0.000021272 0.000022586 7 1 -0.000003163 -0.000009620 0.000012010 8 1 -0.000002404 0.000001662 0.000013925 9 1 -0.000000757 0.000013404 0.000015507 10 1 -0.000012543 0.000011463 0.000002198 11 1 0.000002104 -0.000001968 -0.000011775 12 1 0.000025915 0.000005850 -0.000006087 13 6 -0.000000730 -0.000022646 0.000020549 14 1 -0.000012341 0.000000073 -0.000021909 15 1 0.000015528 -0.000001008 0.000017665 16 1 -0.000005631 0.000011718 -0.000002823 17 17 -0.000006084 -0.000010472 0.000010218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931382 RMS 0.000305383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919023 RMS 0.000176997 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.31D-06 DEPred=-4.74D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 1.2810D+00 1.2359D-01 Trust test= 1.12D+00 RLast= 4.12D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00265 0.00340 0.00489 0.01637 0.03776 Eigenvalues --- 0.04395 0.04986 0.05357 0.05473 0.05527 Eigenvalues --- 0.05704 0.05733 0.07145 0.07576 0.07968 Eigenvalues --- 0.11593 0.13036 0.13318 0.13661 0.14156 Eigenvalues --- 0.14786 0.15382 0.16159 0.16516 0.16739 Eigenvalues --- 0.17870 0.18049 0.20510 0.26320 0.28924 Eigenvalues --- 0.29870 0.30719 0.33150 0.33435 0.33803 Eigenvalues --- 0.34021 0.34259 0.34276 0.34418 0.34592 Eigenvalues --- 0.34631 0.34784 0.34873 0.355291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.41185633D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18297 -0.18297 Iteration 1 RMS(Cart)= 0.00104974 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89324 -0.00000 -0.00005 0.00001 -0.00004 2.89320 R2 2.07032 -0.00001 -0.00000 -0.00002 -0.00002 2.07030 R3 2.07021 -0.00001 -0.00002 -0.00003 -0.00005 2.07016 R4 2.06666 0.00001 0.00003 0.00002 0.00004 2.06670 R5 2.90927 -0.00001 0.00017 -0.00020 -0.00003 2.90924 R6 2.07268 -0.00000 0.00002 -0.00003 -0.00001 2.07267 R7 2.07905 0.00002 -0.00003 0.00009 0.00006 2.07910 R8 2.89025 0.00004 -0.00003 0.00017 0.00014 2.89039 R9 2.88840 0.00001 0.00005 -0.00002 0.00003 2.88842 R10 3.53052 0.00001 -0.00004 0.00015 0.00011 3.53063 R11 2.07473 -0.00002 -0.00002 -0.00005 -0.00007 2.07466 R12 2.06709 -0.00002 -0.00001 -0.00005 -0.00006 2.06703 R13 2.06696 0.00001 0.00001 0.00001 0.00003 2.06699 R14 2.06486 0.00001 0.00002 -0.00001 0.00001 2.06487 R15 2.07468 -0.00001 0.00000 -0.00001 -0.00001 2.07467 R16 2.06704 -0.00001 -0.00002 -0.00002 -0.00004 2.06700 A1 1.91739 0.00001 0.00001 0.00006 0.00006 1.91745 A2 1.95692 0.00000 0.00001 0.00006 0.00007 1.95699 A3 1.94012 -0.00000 -0.00005 -0.00004 -0.00009 1.94003 A4 1.87409 0.00000 0.00003 0.00006 0.00009 1.87418 A5 1.88580 -0.00001 0.00000 -0.00012 -0.00012 1.88568 A6 1.88692 -0.00000 0.00001 -0.00003 -0.00002 1.88689 A7 2.04398 -0.00000 -0.00002 -0.00001 -0.00002 2.04396 A8 1.90625 0.00036 0.00028 -0.00018 0.00010 1.90635 A9 1.91124 -0.00035 -0.00040 0.00042 0.00003 1.91127 A10 1.88398 -0.00000 0.00029 -0.00010 0.00018 1.88417 A11 1.85365 -0.00001 -0.00006 -0.00013 -0.00020 1.85345 A12 1.85546 -0.00001 -0.00010 -0.00001 -0.00011 1.85536 A13 1.92975 0.00010 -0.00010 -0.00002 -0.00012 1.92963 A14 1.97530 0.00004 0.00017 0.00008 0.00026 1.97555 A15 1.88832 -0.00000 0.00020 -0.00026 -0.00006 1.88826 A16 1.94565 -0.00041 -0.00036 0.00029 -0.00007 1.94558 A17 1.85127 0.00033 0.00024 -0.00004 0.00020 1.85147 A18 1.86722 -0.00003 -0.00013 -0.00008 -0.00021 1.86701 A19 1.91006 -0.00003 -0.00005 -0.00014 -0.00019 1.90987 A20 1.93963 -0.00001 -0.00003 -0.00002 -0.00004 1.93959 A21 1.93928 -0.00002 -0.00005 -0.00008 -0.00013 1.93915 A22 1.89013 0.00003 0.00011 0.00023 0.00034 1.89047 A23 1.88966 0.00001 0.00002 0.00002 0.00004 1.88971 A24 1.89372 0.00001 0.00001 -0.00001 -0.00000 1.89372 A25 1.95143 -0.00001 -0.00001 0.00002 0.00001 1.95144 A26 1.90696 0.00002 0.00006 0.00003 0.00010 1.90705 A27 1.93416 -0.00002 -0.00006 -0.00010 -0.00016 1.93400 A28 1.89129 -0.00000 -0.00001 0.00001 0.00000 1.89129 A29 1.88872 0.00002 0.00004 0.00009 0.00013 1.88885 A30 1.88979 -0.00001 -0.00003 -0.00005 -0.00008 1.88971 D1 3.12497 0.00020 0.00202 -0.00050 0.00151 3.12648 D2 0.97773 -0.00010 0.00140 -0.00021 0.00120 0.97892 D3 -1.04758 -0.00010 0.00159 -0.00034 0.00125 -1.04633 D4 -1.07578 0.00021 0.00206 -0.00034 0.00172 -1.07407 D5 3.06016 -0.00009 0.00145 -0.00005 0.00140 3.06156 D6 1.03485 -0.00009 0.00164 -0.00018 0.00146 1.03631 D7 1.03860 0.00021 0.00204 -0.00036 0.00168 1.04028 D8 -1.10864 -0.00009 0.00143 -0.00007 0.00136 -1.10728 D9 -3.13395 -0.00009 0.00162 -0.00020 0.00142 -3.13253 D10 -3.05433 -0.00092 0.00000 0.00000 0.00000 -3.05433 D11 1.03192 -0.00049 0.00042 -0.00043 -0.00001 1.03191 D12 -1.03402 -0.00047 0.00035 -0.00021 0.00014 -1.03388 D13 -0.89572 -0.00044 0.00060 -0.00033 0.00027 -0.89544 D14 -3.09265 -0.00001 0.00102 -0.00076 0.00026 -3.09239 D15 1.12459 0.00001 0.00095 -0.00054 0.00041 1.12501 D16 1.08827 -0.00045 0.00059 -0.00045 0.00014 1.08841 D17 -1.10866 -0.00002 0.00101 -0.00088 0.00013 -1.10853 D18 3.10858 -0.00000 0.00094 -0.00066 0.00028 3.10886 D19 -1.10384 0.00013 0.00100 -0.00080 0.00020 -1.10364 D20 0.98286 0.00015 0.00108 -0.00062 0.00046 0.98333 D21 3.09344 0.00014 0.00104 -0.00069 0.00035 3.09379 D22 1.10964 -0.00005 0.00088 -0.00049 0.00039 1.11003 D23 -3.08684 -0.00003 0.00096 -0.00031 0.00065 -3.08619 D24 -0.97626 -0.00004 0.00092 -0.00038 0.00054 -0.97572 D25 3.13604 -0.00011 0.00067 -0.00046 0.00021 3.13626 D26 -1.06044 -0.00009 0.00075 -0.00027 0.00048 -1.05996 D27 1.05014 -0.00010 0.00071 -0.00035 0.00036 1.05050 D28 -1.04380 -0.00004 0.00120 0.00117 0.00237 -1.04143 D29 1.04974 -0.00004 0.00123 0.00122 0.00245 1.05219 D30 3.13065 -0.00005 0.00120 0.00111 0.00231 3.13296 D31 3.05098 0.00012 0.00148 0.00091 0.00239 3.05337 D32 -1.13867 0.00012 0.00151 0.00096 0.00246 -1.13620 D33 0.94224 0.00011 0.00148 0.00085 0.00233 0.94457 D34 1.03435 -0.00004 0.00146 0.00085 0.00231 1.03666 D35 3.12789 -0.00004 0.00149 0.00089 0.00238 3.13027 D36 -1.07438 -0.00005 0.00146 0.00079 0.00225 -1.07214 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004509 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-1.666457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856399 -0.580214 0.945789 2 6 0 0.451170 0.215011 0.902265 3 6 0 1.468127 -0.044826 2.028475 4 6 0 2.656707 0.910512 1.909872 5 1 0 3.185609 0.720043 0.966853 6 1 0 2.326430 1.953272 1.914201 7 1 0 3.361682 0.766274 2.733650 8 1 0 -1.494962 -0.292978 0.103191 9 1 0 -0.685336 -1.659849 0.873638 10 1 0 -1.406949 -0.384262 1.870219 11 1 0 0.221565 1.287492 0.894851 12 1 0 0.977497 0.005298 -0.040852 13 6 0 1.926028 -1.501269 2.101762 14 1 0 1.088925 -2.181742 2.275468 15 1 0 2.405970 -1.778232 1.153997 16 1 0 2.652591 -1.640112 2.907524 17 17 0 0.646494 0.351237 3.659027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531018 0.000000 3 C 2.619593 1.539502 0.000000 4 C 3.936196 2.522575 1.529530 0.000000 5 H 4.246051 2.781436 2.159123 1.097862 0.000000 6 H 4.181719 2.749939 2.177646 1.093824 1.776657 7 H 4.775111 3.482663 2.177316 1.093803 1.776151 8 H 1.095554 2.164256 3.542343 4.684959 4.866197 9 H 1.095481 2.192616 2.929052 4.341634 4.544974 10 H 1.093651 2.179144 2.899366 4.265127 4.809070 11 H 2.157065 1.096809 2.148044 2.665014 3.018732 12 H 2.163206 1.100213 2.127286 2.728458 2.530235 13 C 3.150637 2.561175 1.528486 2.527331 2.794422 14 H 2.849074 2.834933 2.184309 3.486206 3.811681 15 H 3.481615 2.803146 2.156144 2.804204 2.623784 16 H 4.157499 3.508390 2.172699 2.738797 3.101717 17 Cl 3.238510 2.767028 1.868327 2.722736 3.718995 6 7 8 9 10 6 H 0.000000 7 H 1.775446 0.000000 8 H 4.788364 5.623906 0.000000 9 H 4.817484 5.071890 1.765621 0.000000 10 H 4.405010 4.980872 1.771571 1.772293 0.000000 11 H 2.431624 3.676029 2.463955 3.083787 2.529459 12 H 3.071881 3.736480 2.494548 2.524682 3.080508 13 C 3.482723 2.757197 4.142152 2.890096 3.522791 14 H 4.331313 3.750487 3.868164 2.320669 3.102346 15 H 3.808984 3.143756 4.304351 3.106249 4.122436 16 H 3.742390 2.514704 5.184713 3.908815 4.374131 17 Cl 2.903984 2.898417 4.200573 3.684647 2.820890 11 12 13 14 15 11 H 0.000000 12 H 1.758123 0.000000 13 C 3.484110 2.785722 0.000000 14 H 3.833276 3.187616 1.092684 0.000000 15 H 3.773254 2.578600 1.097866 1.776267 0.000000 16 H 4.304836 3.769116 1.093812 1.771414 1.776164 17 Cl 2.949205 3.730729 2.737528 2.919924 3.729017 16 17 16 H 0.000000 17 Cl 2.924833 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9674837 2.3701065 1.8936253 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3943168126 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000305 0.000219 0.000217 Rot= 1.000000 -0.000068 -0.000044 -0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371380880 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448088 -0.000774035 -0.000591247 2 6 -0.000498378 0.000876862 0.000656082 3 6 -0.000442342 0.000554725 0.000526403 4 6 0.000488997 -0.000650855 -0.000603131 5 1 -0.000001906 -0.000006094 0.000006965 6 1 -0.000001214 -0.000004522 0.000003801 7 1 0.000000712 -0.000001627 0.000004004 8 1 -0.000001114 0.000001218 0.000000702 9 1 -0.000000832 0.000003196 0.000002726 10 1 -0.000002113 -0.000001481 -0.000003200 11 1 0.000000447 -0.000001296 0.000003683 12 1 0.000010029 0.000001936 -0.000001807 13 6 -0.000006569 -0.000005079 -0.000004155 14 1 0.000000377 -0.000000027 -0.000002748 15 1 0.000002645 0.000000784 0.000003573 16 1 -0.000000782 0.000002009 0.000000213 17 17 0.000003956 0.000004284 -0.000001864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876862 RMS 0.000293880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906987 RMS 0.000174291 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-07 DEPred=-1.67D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.48D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00261 0.00327 0.00463 0.01616 0.03801 Eigenvalues --- 0.04386 0.04975 0.05327 0.05461 0.05500 Eigenvalues --- 0.05707 0.05729 0.07186 0.07563 0.07945 Eigenvalues --- 0.11463 0.13041 0.13326 0.13743 0.14068 Eigenvalues --- 0.14911 0.15384 0.16059 0.16506 0.16753 Eigenvalues --- 0.17877 0.18106 0.20779 0.26347 0.28890 Eigenvalues --- 0.30001 0.30762 0.33168 0.33414 0.33806 Eigenvalues --- 0.34010 0.34273 0.34280 0.34413 0.34588 Eigenvalues --- 0.34645 0.34699 0.34859 0.355581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.86273301D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26780 -0.29678 0.02898 Iteration 1 RMS(Cart)= 0.00015493 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89320 0.00000 -0.00000 0.00000 0.00000 2.89320 R2 2.07030 0.00000 -0.00001 0.00001 0.00000 2.07030 R3 2.07016 -0.00000 -0.00001 -0.00000 -0.00001 2.07015 R4 2.06670 -0.00000 0.00001 -0.00001 -0.00000 2.06670 R5 2.90924 -0.00000 -0.00003 0.00003 -0.00001 2.90923 R6 2.07267 -0.00000 -0.00001 0.00000 -0.00000 2.07267 R7 2.07910 0.00001 0.00002 0.00000 0.00002 2.07913 R8 2.89039 0.00001 0.00004 0.00001 0.00005 2.89044 R9 2.88842 0.00000 -0.00000 -0.00000 -0.00000 2.88842 R10 3.53063 -0.00000 0.00004 -0.00005 -0.00001 3.53061 R11 2.07466 -0.00001 -0.00002 -0.00001 -0.00002 2.07464 R12 2.06703 -0.00000 -0.00001 -0.00000 -0.00002 2.06701 R13 2.06699 0.00000 0.00001 0.00000 0.00001 2.06700 R14 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R15 2.07467 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 R16 2.06700 -0.00000 -0.00001 0.00000 -0.00000 2.06700 A1 1.91745 -0.00000 0.00002 -0.00003 -0.00001 1.91744 A2 1.95699 0.00000 0.00002 0.00001 0.00002 1.95701 A3 1.94003 0.00000 -0.00002 0.00002 0.00001 1.94004 A4 1.87418 0.00000 0.00002 -0.00000 0.00002 1.87420 A5 1.88568 -0.00000 -0.00003 0.00001 -0.00003 1.88566 A6 1.88689 -0.00000 -0.00001 -0.00001 -0.00002 1.88688 A7 2.04396 0.00003 -0.00000 0.00010 0.00010 2.04406 A8 1.90635 0.00035 -0.00002 -0.00001 -0.00003 1.90632 A9 1.91127 -0.00037 0.00007 -0.00002 0.00005 1.91131 A10 1.88417 -0.00002 0.00000 -0.00005 -0.00005 1.88412 A11 1.85345 -0.00000 -0.00004 -0.00002 -0.00006 1.85339 A12 1.85536 0.00000 -0.00001 -0.00001 -0.00002 1.85533 A13 1.92963 0.00012 -0.00002 0.00002 0.00000 1.92963 A14 1.97555 0.00001 0.00004 -0.00006 -0.00002 1.97553 A15 1.88826 0.00000 -0.00005 0.00005 0.00001 1.88827 A16 1.94558 -0.00041 0.00004 -0.00001 0.00003 1.94561 A17 1.85147 0.00030 0.00002 -0.00006 -0.00005 1.85143 A18 1.86701 -0.00001 -0.00004 0.00006 0.00003 1.86703 A19 1.90987 -0.00000 -0.00004 0.00001 -0.00003 1.90984 A20 1.93959 -0.00000 -0.00001 -0.00001 -0.00002 1.93957 A21 1.93915 -0.00000 -0.00003 -0.00002 -0.00004 1.93911 A22 1.89047 0.00001 0.00007 0.00002 0.00009 1.89056 A23 1.88971 0.00000 0.00001 -0.00001 0.00000 1.88971 A24 1.89372 0.00000 -0.00000 0.00001 0.00000 1.89372 A25 1.95144 0.00000 0.00000 0.00000 0.00001 1.95145 A26 1.90705 0.00000 0.00002 -0.00002 -0.00000 1.90705 A27 1.93400 -0.00000 -0.00003 0.00002 -0.00001 1.93398 A28 1.89129 -0.00000 0.00000 -0.00000 0.00000 1.89130 A29 1.88885 0.00000 0.00003 -0.00000 0.00002 1.88888 A30 1.88971 -0.00000 -0.00002 -0.00000 -0.00002 1.88969 D1 3.12648 0.00019 0.00009 0.00003 0.00012 3.12659 D2 0.97892 -0.00010 0.00010 0.00003 0.00013 0.97905 D3 -1.04633 -0.00009 0.00008 0.00006 0.00015 -1.04618 D4 -1.07407 0.00019 0.00013 0.00002 0.00015 -1.07392 D5 3.06156 -0.00009 0.00015 0.00002 0.00016 3.06173 D6 1.03631 -0.00009 0.00013 0.00005 0.00018 1.03649 D7 1.04028 0.00019 0.00013 0.00002 0.00015 1.04043 D8 -1.10728 -0.00009 0.00014 0.00003 0.00016 -1.10711 D9 -3.13253 -0.00009 0.00012 0.00006 0.00018 -3.13235 D10 -3.05433 -0.00091 0.00000 0.00000 0.00000 -3.05433 D11 1.03191 -0.00048 -0.00007 0.00005 -0.00002 1.03189 D12 -1.03388 -0.00047 -0.00002 -0.00003 -0.00005 -1.03393 D13 -0.89544 -0.00044 -0.00002 0.00002 -0.00001 -0.89545 D14 -3.09239 -0.00000 -0.00009 0.00006 -0.00003 -3.09242 D15 1.12501 -0.00000 -0.00004 -0.00002 -0.00006 1.12495 D16 1.08841 -0.00044 -0.00006 -0.00003 -0.00008 1.08833 D17 -1.10853 -0.00001 -0.00012 0.00002 -0.00010 -1.10864 D18 3.10886 -0.00001 -0.00007 -0.00006 -0.00013 3.10873 D19 -1.10364 0.00014 -0.00011 -0.00005 -0.00015 -1.10380 D20 0.98333 0.00015 -0.00005 -0.00003 -0.00007 0.98325 D21 3.09379 0.00015 -0.00007 -0.00004 -0.00011 3.09368 D22 1.11003 -0.00005 -0.00004 -0.00012 -0.00016 1.10987 D23 -3.08619 -0.00005 0.00002 -0.00010 -0.00008 -3.08626 D24 -0.97572 -0.00005 -0.00000 -0.00011 -0.00011 -0.97584 D25 3.13626 -0.00010 -0.00005 -0.00009 -0.00014 3.13612 D26 -1.05996 -0.00009 0.00001 -0.00006 -0.00005 -1.06001 D27 1.05050 -0.00009 -0.00002 -0.00008 -0.00009 1.05041 D28 -1.04143 -0.00005 0.00045 -0.00003 0.00041 -1.04101 D29 1.05219 -0.00005 0.00046 -0.00004 0.00042 1.05261 D30 3.13296 -0.00005 0.00043 -0.00004 0.00039 3.13335 D31 3.05337 0.00010 0.00041 0.00000 0.00041 3.05377 D32 -1.13620 0.00010 0.00042 -0.00001 0.00041 -1.13579 D33 0.94457 0.00010 0.00039 -0.00001 0.00038 0.94495 D34 1.03666 -0.00004 0.00039 0.00004 0.00043 1.03709 D35 3.13027 -0.00004 0.00040 0.00003 0.00044 3.13071 D36 -1.07214 -0.00005 0.00037 0.00003 0.00040 -1.07174 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-4.255783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0968 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5285 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8683 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0979 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0927 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.8619 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.127 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1555 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3827 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.0416 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1111 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.1102 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.226 -DE/DX = 0.0004 ! ! A9 A(1,2,12) 109.5075 -DE/DX = -0.0004 ! ! A10 A(3,2,11) 107.9548 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.1949 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.3041 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.5595 -DE/DX = 0.0001 ! ! A14 A(2,3,13) 113.1908 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.1895 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.4738 -DE/DX = -0.0004 ! ! A17 A(4,3,17) 106.0816 -DE/DX = 0.0003 ! ! A18 A(13,3,17) 106.9715 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.4274 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1303 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1053 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3159 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2722 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5022 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.8092 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.266 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.8098 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3632 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2233 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2724 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.134 -DE/DX = 0.0002 ! ! D2 D(8,1,2,11) 56.0881 -DE/DX = -0.0001 ! ! D3 D(8,1,2,12) -59.9501 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -61.5394 -DE/DX = 0.0002 ! ! D5 D(9,1,2,11) 175.4147 -DE/DX = -0.0001 ! ! D6 D(9,1,2,12) 59.3764 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 59.6035 -DE/DX = 0.0002 ! ! D8 D(10,1,2,11) -63.4424 -DE/DX = -0.0001 ! ! D9 D(10,1,2,12) -179.4806 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -175.0002 -DE/DX = -0.0009 ! ! D11 D(1,2,3,13) 59.124 -DE/DX = -0.0005 ! ! D12 D(1,2,3,17) -59.237 -DE/DX = -0.0005 ! ! D13 D(11,2,3,4) -51.3051 -DE/DX = -0.0004 ! ! D14 D(11,2,3,13) -177.1809 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 64.4581 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 62.3615 -DE/DX = -0.0004 ! ! D17 D(12,2,3,13) -63.5143 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) 178.1247 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.2342 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) 56.3404 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 177.261 -DE/DX = 0.0001 ! ! D22 D(13,3,4,5) 63.5999 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -176.8255 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -55.9049 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) 179.6943 -DE/DX = -0.0001 ! ! D26 D(17,3,4,6) -60.7311 -DE/DX = -0.0001 ! ! D27 D(17,3,4,7) 60.1895 -DE/DX = -0.0001 ! ! D28 D(2,3,13,14) -59.6693 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 60.286 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) 179.5055 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 174.945 -DE/DX = 0.0001 ! ! D32 D(4,3,13,15) -65.0997 -DE/DX = 0.0001 ! ! D33 D(4,3,13,16) 54.1198 -DE/DX = 0.0001 ! ! D34 D(17,3,13,14) 59.3963 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) 179.3515 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -61.4289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01150864 RMS(Int)= 0.00788671 Iteration 2 RMS(Cart)= 0.00010445 RMS(Int)= 0.00788649 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00788649 Iteration 1 RMS(Cart)= 0.00772693 RMS(Int)= 0.00528200 Iteration 2 RMS(Cart)= 0.00518525 RMS(Int)= 0.00583673 Iteration 3 RMS(Cart)= 0.00347795 RMS(Int)= 0.00671569 Iteration 4 RMS(Cart)= 0.00233206 RMS(Int)= 0.00745581 Iteration 5 RMS(Cart)= 0.00156337 RMS(Int)= 0.00800041 Iteration 6 RMS(Cart)= 0.00104791 RMS(Int)= 0.00838275 Iteration 7 RMS(Cart)= 0.00070234 RMS(Int)= 0.00864569 Iteration 8 RMS(Cart)= 0.00047070 RMS(Int)= 0.00882462 Iteration 9 RMS(Cart)= 0.00031544 RMS(Int)= 0.00894566 Iteration 10 RMS(Cart)= 0.00021139 RMS(Int)= 0.00902727 Iteration 11 RMS(Cart)= 0.00014166 RMS(Int)= 0.00908218 Iteration 12 RMS(Cart)= 0.00009493 RMS(Int)= 0.00911906 Iteration 13 RMS(Cart)= 0.00006361 RMS(Int)= 0.00914382 Iteration 14 RMS(Cart)= 0.00004263 RMS(Int)= 0.00916043 Iteration 15 RMS(Cart)= 0.00002856 RMS(Int)= 0.00917157 Iteration 16 RMS(Cart)= 0.00001914 RMS(Int)= 0.00917904 Iteration 17 RMS(Cart)= 0.00001283 RMS(Int)= 0.00918404 Iteration 18 RMS(Cart)= 0.00000860 RMS(Int)= 0.00918740 Iteration 19 RMS(Cart)= 0.00000576 RMS(Int)= 0.00918965 Iteration 20 RMS(Cart)= 0.00000386 RMS(Int)= 0.00919115 Iteration 21 RMS(Cart)= 0.00000259 RMS(Int)= 0.00919216 Iteration 22 RMS(Cart)= 0.00000173 RMS(Int)= 0.00919284 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00919329 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00919360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861407 -0.559738 0.958445 2 6 0 0.472864 0.187510 0.882831 3 6 0 1.484263 -0.069133 2.014763 4 6 0 2.638401 0.930011 1.917143 5 1 0 3.185599 0.765354 0.979684 6 1 0 2.269957 1.959953 1.923933 7 1 0 3.337988 0.806149 2.748827 8 1 0 -1.500489 -0.266268 0.118390 9 1 0 -0.729612 -1.646047 0.905521 10 1 0 -1.392512 -0.326446 1.885660 11 1 0 0.244633 1.260211 0.868204 12 1 0 1.003876 -0.028360 -0.056281 13 6 0 1.937437 -1.526732 2.094205 14 1 0 1.096879 -2.204674 2.260993 15 1 0 2.425421 -1.806265 1.151312 16 1 0 2.656102 -1.666488 2.906867 17 17 0 0.655749 0.336619 3.639436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531135 0.000000 3 C 2.618906 1.539501 0.000000 4 C 3.922641 2.512103 1.529658 0.000000 5 H 4.258471 2.775287 2.159236 1.097892 0.000000 6 H 4.133575 2.730383 2.177786 1.093881 1.776816 7 H 4.765084 3.474707 2.177444 1.093829 1.776163 8 H 1.095556 2.164349 3.541728 4.668726 4.874986 9 H 1.095554 2.192805 2.935697 4.359239 4.598829 10 H 1.093721 2.179322 2.891144 4.222314 4.792903 11 H 2.131592 1.096810 2.149055 2.634279 2.984391 12 H 2.188906 1.100229 2.126419 2.735791 2.542267 13 C 3.171522 2.559497 1.528486 2.560916 2.837908 14 H 2.870075 2.830419 2.184315 3.510096 3.850399 15 H 3.520549 2.803516 2.156143 2.849398 2.687109 16 H 4.170625 3.507215 2.172694 2.778790 3.147738 17 Cl 3.208260 2.766686 1.868323 2.692455 3.695705 6 7 8 9 10 6 H 0.000000 7 H 1.775501 0.000000 8 H 4.736275 5.610716 0.000000 9 H 4.799772 5.094743 1.765678 0.000000 10 H 4.317726 4.940188 1.771588 1.772416 0.000000 11 H 2.388752 3.648528 2.436762 3.065434 2.496586 12 H 3.078570 3.743409 2.521696 2.558702 3.098817 13 C 3.506641 2.798643 4.160763 2.922388 3.545805 14 H 4.339797 3.784918 3.885163 2.342101 3.140969 15 H 3.847793 3.195237 4.341807 3.168645 4.160017 16 H 3.777080 2.569801 5.197448 3.933047 4.385185 17 Cl 2.860739 2.864968 4.172601 3.650271 2.776825 11 12 13 14 15 11 H 0.000000 12 H 1.758277 0.000000 13 C 3.483635 2.782310 0.000000 14 H 3.830354 3.180370 1.092685 0.000000 15 H 3.773495 2.576824 1.097868 1.776272 0.000000 16 H 4.305449 3.767435 1.093815 1.771433 1.776154 17 Cl 2.949875 3.729977 2.739076 2.924529 3.730207 16 17 16 H 0.000000 17 Cl 2.924124 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9682935 2.3735209 1.9125441 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.7572767978 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.22D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.006084 -0.006822 -0.012051 Rot= 0.999999 -0.000937 -0.000358 -0.000205 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370555608 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001751462 -0.004006406 -0.003186549 2 6 -0.003610524 0.004020805 0.003332419 3 6 -0.003981260 0.005015064 0.001788408 4 6 0.004042238 -0.004604455 -0.002194100 5 1 0.000533782 0.000223101 -0.000243586 6 1 -0.000363461 -0.000775705 0.000063184 7 1 0.000278584 -0.000029954 -0.000149586 8 1 0.000023715 -0.000117673 -0.000115452 9 1 -0.000516963 -0.000378495 0.000082024 10 1 0.000647034 0.000228636 -0.000289858 11 1 0.002441530 0.000860067 -0.000248718 12 1 -0.002077226 -0.001611036 -0.000293546 13 6 0.002677571 0.002122318 -0.000234172 14 1 -0.000264931 0.000540996 -0.000103302 15 1 0.000071808 -0.000034267 -0.000025188 16 1 0.000115077 -0.000116545 0.000010887 17 17 -0.001768435 -0.001336453 0.001807136 ------------------------------------------------------------------- Cartesian Forces: Max 0.005015064 RMS 0.001942518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005469834 RMS 0.001356789 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00327 0.00463 0.01615 0.03764 Eigenvalues --- 0.04403 0.04974 0.05327 0.05460 0.05499 Eigenvalues --- 0.05706 0.05729 0.07230 0.07550 0.07945 Eigenvalues --- 0.11483 0.13045 0.13330 0.13690 0.14054 Eigenvalues --- 0.14923 0.15366 0.16055 0.16504 0.16755 Eigenvalues --- 0.17871 0.18088 0.20811 0.26311 0.28890 Eigenvalues --- 0.29992 0.30763 0.33197 0.33407 0.33807 Eigenvalues --- 0.34009 0.34272 0.34278 0.34412 0.34584 Eigenvalues --- 0.34647 0.34702 0.34858 0.355781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.85591432D-04 EMin= 2.61260408D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03267324 RMS(Int)= 0.00060576 Iteration 2 RMS(Cart)= 0.00064284 RMS(Int)= 0.00009655 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00009655 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000431 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000478 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89343 0.00025 0.00000 0.00019 0.00019 2.89361 R2 2.07030 0.00004 0.00000 0.00014 0.00014 2.07044 R3 2.07030 0.00031 0.00000 0.00027 0.00027 2.07057 R4 2.06683 -0.00051 0.00000 -0.00144 -0.00144 2.06540 R5 2.90924 0.00124 0.00000 0.00082 0.00082 2.91005 R6 2.07267 0.00034 0.00000 0.00056 0.00056 2.07323 R7 2.07913 -0.00044 0.00000 0.00010 0.00010 2.07923 R8 2.89063 0.00016 0.00000 0.00042 0.00042 2.89106 R9 2.88842 -0.00164 0.00000 -0.00068 -0.00068 2.88775 R10 3.53062 0.00207 0.00000 0.00250 0.00250 3.53312 R11 2.07472 0.00044 0.00000 0.00019 0.00019 2.07491 R12 2.06714 -0.00061 0.00000 -0.00078 -0.00078 2.06636 R13 2.06704 0.00007 0.00000 0.00009 0.00009 2.06712 R14 2.06488 -0.00015 0.00000 0.00035 0.00035 2.06523 R15 2.07467 0.00006 0.00000 -0.00018 -0.00018 2.07449 R16 2.06701 0.00010 0.00000 -0.00010 -0.00010 2.06691 A1 1.91744 0.00002 0.00000 -0.00150 -0.00150 1.91594 A2 1.95703 0.00098 0.00000 0.00126 0.00126 1.95828 A3 1.94006 -0.00096 0.00000 0.00004 0.00004 1.94010 A4 1.87418 -0.00035 0.00000 0.00006 0.00006 1.87423 A5 1.88562 0.00033 0.00000 0.00129 0.00129 1.88691 A6 1.88691 -0.00002 0.00000 -0.00113 -0.00113 1.88578 A7 2.04298 0.00106 0.00000 0.00680 0.00661 2.04959 A8 1.87196 0.00288 0.00000 0.02691 0.02689 1.89885 A9 1.94656 -0.00356 0.00000 -0.03020 -0.03009 1.91647 A10 1.88552 -0.00177 0.00000 -0.00321 -0.00352 1.88200 A11 1.85230 0.00119 0.00000 0.00025 0.00014 1.85244 A12 1.85557 0.00009 0.00000 -0.00097 -0.00075 1.85482 A13 1.91758 0.00272 0.00000 0.01312 0.01281 1.93039 A14 1.97357 0.00112 0.00000 -0.00094 -0.00095 1.97262 A15 1.88792 -0.00100 0.00000 0.00429 0.00404 1.89196 A16 1.98505 -0.00547 0.00000 -0.03385 -0.03376 1.95129 A17 1.82165 0.00281 0.00000 0.02239 0.02222 1.84387 A18 1.86856 0.00002 0.00000 -0.00180 -0.00159 1.86697 A19 1.90984 0.00075 0.00000 0.00061 0.00061 1.91044 A20 1.93957 -0.00104 0.00000 -0.00103 -0.00103 1.93854 A21 1.93915 0.00033 0.00000 -0.00031 -0.00031 1.93884 A22 1.89061 0.00011 0.00000 0.00061 0.00061 1.89122 A23 1.88965 -0.00044 0.00000 -0.00051 -0.00051 1.88915 A24 1.89370 0.00030 0.00000 0.00065 0.00065 1.89435 A25 1.95144 -0.00092 0.00000 -0.00107 -0.00107 1.95037 A26 1.90705 0.00015 0.00000 -0.00044 -0.00044 1.90661 A27 1.93399 0.00034 0.00000 0.00120 0.00120 1.93518 A28 1.89130 0.00028 0.00000 -0.00013 -0.00013 1.89117 A29 1.88888 0.00029 0.00000 0.00040 0.00040 1.88928 A30 1.88969 -0.00012 0.00000 0.00005 0.00005 1.88974 D1 3.10863 0.00033 0.00000 0.03850 0.03855 -3.13600 D2 0.98794 -0.00034 0.00000 0.01685 0.01670 1.00464 D3 -1.03710 -0.00023 0.00000 0.01837 0.01848 -1.01862 D4 -1.09190 0.00054 0.00000 0.03838 0.03843 -1.05347 D5 3.07059 -0.00013 0.00000 0.01673 0.01658 3.08716 D6 1.04555 -0.00003 0.00000 0.01825 0.01836 1.06390 D7 1.02250 0.00052 0.00000 0.03784 0.03789 1.06039 D8 -1.09819 -0.00016 0.00000 0.01619 0.01603 -1.08216 D9 -3.12323 -0.00005 0.00000 0.01771 0.01781 -3.10542 D10 -2.96706 -0.00535 0.00000 0.00000 -0.00000 -2.96706 D11 1.07762 -0.00113 0.00000 0.03551 0.03559 1.11322 D12 -0.98867 -0.00117 0.00000 0.03547 0.03547 -0.95320 D13 -0.85346 -0.00223 0.00000 0.03758 0.03753 -0.81593 D14 -3.09196 0.00199 0.00000 0.07309 0.07312 -3.01883 D15 1.12493 0.00195 0.00000 0.07306 0.07300 1.19793 D16 1.13071 -0.00236 0.00000 0.03512 0.03512 1.16583 D17 -1.10779 0.00186 0.00000 0.07063 0.07072 -1.03707 D18 3.10910 0.00182 0.00000 0.07059 0.07060 -3.10349 D19 -1.11750 0.00082 0.00000 0.02422 0.02432 -1.09319 D20 0.96960 0.00078 0.00000 0.02472 0.02482 0.99443 D21 3.08002 0.00068 0.00000 0.02464 0.02474 3.10476 D22 1.11465 0.00024 0.00000 0.00685 0.00693 1.12158 D23 -3.08143 0.00020 0.00000 0.00736 0.00743 -3.07399 D24 -0.97101 0.00010 0.00000 0.00728 0.00735 -0.96366 D25 -3.13822 -0.00075 0.00000 0.00147 0.00130 -3.13692 D26 -1.05111 -0.00079 0.00000 0.00198 0.00180 -1.04931 D27 1.05931 -0.00089 0.00000 0.00190 0.00172 1.06103 D28 -1.03597 0.00027 0.00000 0.01087 0.01098 -1.02499 D29 1.05765 0.00014 0.00000 0.00974 0.00985 1.06749 D30 3.13839 0.00029 0.00000 0.01026 0.01037 -3.13443 D31 3.04423 0.00019 0.00000 0.02230 0.02226 3.06649 D32 -1.14533 0.00006 0.00000 0.02116 0.02113 -1.12420 D33 0.93541 0.00021 0.00000 0.02169 0.02165 0.95706 D34 1.04155 -0.00030 0.00000 0.01444 0.01436 1.05591 D35 3.13517 -0.00043 0.00000 0.01330 0.01323 -3.13479 D36 -1.06728 -0.00028 0.00000 0.01382 0.01375 -1.05353 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.104128 0.001800 NO RMS Displacement 0.032698 0.001200 NO Predicted change in Energy=-4.602292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878850 -0.550740 0.963548 2 6 0 0.461741 0.185121 0.886092 3 6 0 1.473455 -0.062328 2.020375 4 6 0 2.640431 0.922378 1.925200 5 1 0 3.177779 0.762642 0.981096 6 1 0 2.285275 1.956296 1.948673 7 1 0 3.345396 0.778013 2.749059 8 1 0 -1.495771 -0.289438 0.096635 9 1 0 -0.754379 -1.639342 0.960623 10 1 0 -1.428508 -0.275210 1.867164 11 1 0 0.270280 1.264240 0.836198 12 1 0 0.978979 -0.079765 -0.048210 13 6 0 1.956756 -1.510588 2.084735 14 1 0 1.127801 -2.208096 2.228555 15 1 0 2.463483 -1.764963 1.144723 16 1 0 2.666686 -1.648499 2.905279 17 17 0 0.634595 0.305935 3.650185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531233 0.000000 3 C 2.624647 1.539933 0.000000 4 C 3.934488 2.523883 1.529881 0.000000 5 H 4.263980 2.778385 2.159953 1.097995 0.000000 6 H 4.155405 2.755252 2.176933 1.093469 1.776958 7 H 4.774714 3.483911 2.177457 1.093874 1.775958 8 H 1.095631 2.163400 3.545230 4.681913 4.871469 9 H 1.095699 2.193893 2.928018 4.360912 4.607799 10 H 1.092961 2.178864 2.913792 4.241916 4.804179 11 H 2.151946 1.097107 2.147019 2.630668 2.954005 12 H 2.167257 1.100282 2.126935 2.767501 2.569794 13 C 3.196722 2.558758 1.528129 2.532229 2.806509 14 H 2.893738 2.823708 2.183377 3.489977 3.818880 15 H 3.560668 2.806544 2.155432 2.803971 2.631688 16 H 4.188821 3.507286 2.173198 2.751481 3.126867 17 Cl 3.200379 2.772126 1.869649 2.716423 3.714890 6 7 8 9 10 6 H 0.000000 7 H 1.775621 0.000000 8 H 4.771758 5.622429 0.000000 9 H 4.810858 5.084315 1.765893 0.000000 10 H 4.333411 4.967613 1.771864 1.771193 0.000000 11 H 2.403486 3.654011 2.465726 3.081590 2.513698 12 H 3.136797 3.763034 2.487836 2.540581 3.082670 13 C 3.485072 2.758141 4.166976 2.937764 3.610195 14 H 4.331309 3.755729 3.887089 2.339601 3.225115 15 H 3.811281 3.133431 4.353315 3.225571 4.229525 16 H 3.749016 2.524482 5.202074 3.935156 4.442321 17 Cl 2.888526 2.895398 4.185767 3.598207 2.788061 11 12 13 14 15 11 H 0.000000 12 H 1.758062 0.000000 13 C 3.478896 2.748228 0.000000 14 H 3.838114 3.120192 1.092871 0.000000 15 H 3.752519 2.542977 1.097772 1.776262 0.000000 16 H 4.302081 3.745981 1.093761 1.771799 1.776067 17 Cl 2.994929 3.734366 2.738339 2.929955 3.729718 16 17 16 H 0.000000 17 Cl 2.916177 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9498820 2.3864842 1.8975554 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4378580682 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.22D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.010580 0.015212 0.006989 Rot= 0.999989 -0.004253 0.000477 -0.001847 Ang= -0.53 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371020487 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001030289 -0.001784844 -0.001207079 2 6 -0.000857879 0.002375116 0.001031049 3 6 -0.001040983 0.001109299 0.001333805 4 6 0.000985068 -0.001696394 -0.001188402 5 1 0.000008366 0.000060014 -0.000069395 6 1 -0.000024565 0.000060086 -0.000020884 7 1 -0.000007430 -0.000005939 -0.000040088 8 1 0.000026931 -0.000027562 -0.000013446 9 1 0.000031914 -0.000039531 0.000049833 10 1 -0.000020615 0.000069244 0.000072843 11 1 0.000016521 0.000021355 -0.000140360 12 1 -0.000222990 -0.000045782 0.000070691 13 6 0.000172251 0.000084571 0.000077390 14 1 -0.000047769 0.000000502 -0.000012697 15 1 0.000007823 -0.000004761 -0.000010304 16 1 -0.000016190 -0.000026847 0.000024832 17 17 -0.000040742 -0.000148528 0.000042212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375116 RMS 0.000666862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982092 RMS 0.000389837 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.65D-04 DEPred=-4.60D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.2810D+00 5.9886D-01 Trust test= 1.01D+00 RLast= 2.00D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00327 0.00463 0.01598 0.03792 Eigenvalues --- 0.04383 0.04975 0.05325 0.05463 0.05501 Eigenvalues --- 0.05709 0.05728 0.07138 0.07575 0.07950 Eigenvalues --- 0.11466 0.13047 0.13330 0.13737 0.14062 Eigenvalues --- 0.14971 0.15383 0.16040 0.16519 0.16743 Eigenvalues --- 0.17872 0.18045 0.20851 0.26221 0.28869 Eigenvalues --- 0.30051 0.30795 0.33200 0.33420 0.33810 Eigenvalues --- 0.34009 0.34273 0.34285 0.34415 0.34588 Eigenvalues --- 0.34645 0.34723 0.34851 0.357121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.64250346D-06 EMin= 2.60897671D-03 Quartic linear search produced a step of 0.05634. Iteration 1 RMS(Cart)= 0.00540653 RMS(Int)= 0.00002656 Iteration 2 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89361 -0.00013 0.00001 -0.00027 -0.00026 2.89336 R2 2.07044 -0.00001 0.00001 -0.00002 -0.00001 2.07043 R3 2.07057 0.00004 0.00002 -0.00001 0.00000 2.07057 R4 2.06540 0.00009 -0.00008 0.00035 0.00027 2.06566 R5 2.91005 0.00019 0.00005 0.00069 0.00073 2.91079 R6 2.07323 0.00002 0.00003 -0.00002 0.00001 2.07324 R7 2.07923 -0.00015 0.00001 -0.00044 -0.00044 2.07879 R8 2.89106 -0.00020 0.00002 -0.00072 -0.00069 2.89036 R9 2.88775 -0.00001 -0.00004 0.00030 0.00026 2.88801 R10 3.53312 0.00003 0.00014 -0.00071 -0.00056 3.53256 R11 2.07491 0.00006 0.00001 0.00009 0.00010 2.07501 R12 2.06636 0.00006 -0.00004 0.00024 0.00019 2.06655 R13 2.06712 -0.00003 0.00000 -0.00001 -0.00000 2.06712 R14 2.06523 0.00003 0.00002 0.00007 0.00009 2.06532 R15 2.07449 0.00001 -0.00001 -0.00001 -0.00002 2.07447 R16 2.06691 0.00001 -0.00001 -0.00001 -0.00001 2.06690 A1 1.91594 0.00001 -0.00008 0.00033 0.00024 1.91618 A2 1.95828 -0.00002 0.00007 -0.00037 -0.00030 1.95798 A3 1.94010 -0.00006 0.00000 -0.00011 -0.00011 1.93999 A4 1.87423 0.00002 0.00000 0.00020 0.00020 1.87444 A5 1.88691 0.00003 0.00007 0.00012 0.00019 1.88710 A6 1.88578 0.00003 -0.00006 -0.00014 -0.00021 1.88557 A7 2.04959 -0.00041 0.00037 -0.00166 -0.00130 2.04829 A8 1.89885 0.00086 0.00151 -0.00006 0.00146 1.90031 A9 1.91647 -0.00076 -0.00170 -0.00025 -0.00194 1.91452 A10 1.88200 0.00018 -0.00020 0.00206 0.00184 1.88384 A11 1.85244 0.00022 0.00001 0.00004 0.00003 1.85247 A12 1.85482 -0.00008 -0.00004 0.00004 0.00001 1.85483 A13 1.93039 0.00021 0.00072 -0.00091 -0.00020 1.93018 A14 1.97262 0.00015 -0.00005 0.00051 0.00045 1.97307 A15 1.89196 0.00001 0.00023 0.00038 0.00059 1.89255 A16 1.95129 -0.00095 -0.00190 0.00012 -0.00178 1.94952 A17 1.84387 0.00077 0.00125 0.00070 0.00194 1.84581 A18 1.86697 -0.00013 -0.00009 -0.00076 -0.00084 1.86613 A19 1.91044 0.00004 0.00003 -0.00004 -0.00001 1.91044 A20 1.93854 -0.00002 -0.00006 0.00019 0.00013 1.93867 A21 1.93884 0.00001 -0.00002 0.00036 0.00034 1.93918 A22 1.89122 -0.00004 0.00003 -0.00051 -0.00048 1.89074 A23 1.88915 -0.00001 -0.00003 -0.00003 -0.00006 1.88909 A24 1.89435 0.00001 0.00004 0.00001 0.00004 1.89440 A25 1.95037 -0.00006 -0.00006 0.00006 0.00000 1.95037 A26 1.90661 0.00001 -0.00002 0.00032 0.00030 1.90690 A27 1.93518 0.00004 0.00007 -0.00033 -0.00026 1.93492 A28 1.89117 0.00001 -0.00001 0.00007 0.00007 1.89124 A29 1.88928 0.00000 0.00002 -0.00032 -0.00029 1.88899 A30 1.88974 -0.00000 0.00000 0.00019 0.00019 1.88994 D1 -3.13600 0.00045 0.00217 0.00987 0.01204 -3.12396 D2 1.00464 -0.00021 0.00094 0.00836 0.00930 1.01393 D3 -1.01862 -0.00018 0.00104 0.00848 0.00953 -1.00909 D4 -1.05347 0.00047 0.00217 0.01010 0.01226 -1.04121 D5 3.08716 -0.00019 0.00093 0.00860 0.00952 3.09668 D6 1.06390 -0.00016 0.00103 0.00872 0.00976 1.07366 D7 1.06039 0.00045 0.00213 0.00957 0.01171 1.07210 D8 -1.08216 -0.00022 0.00090 0.00807 0.00897 -1.07319 D9 -3.10542 -0.00018 0.00100 0.00819 0.00920 -3.09621 D10 -2.96706 -0.00198 -0.00000 0.00000 0.00000 -2.96706 D11 1.11322 -0.00100 0.00201 0.00017 0.00218 1.11540 D12 -0.95320 -0.00094 0.00200 0.00056 0.00256 -0.95064 D13 -0.81593 -0.00097 0.00211 0.00044 0.00255 -0.81339 D14 -3.01883 0.00001 0.00412 0.00061 0.00473 -3.01410 D15 1.19793 0.00007 0.00411 0.00100 0.00511 1.20304 D16 1.16583 -0.00087 0.00198 0.00144 0.00342 1.16925 D17 -1.03707 0.00011 0.00398 0.00161 0.00560 -1.03147 D18 -3.10349 0.00017 0.00398 0.00200 0.00598 -3.09751 D19 -1.09319 0.00034 0.00137 0.00397 0.00534 -1.08785 D20 0.99443 0.00031 0.00140 0.00342 0.00483 0.99926 D21 3.10476 0.00032 0.00139 0.00381 0.00520 3.10997 D22 1.12158 -0.00003 0.00039 0.00402 0.00442 1.12600 D23 -3.07399 -0.00006 0.00042 0.00348 0.00390 -3.07009 D24 -0.96366 -0.00005 0.00041 0.00386 0.00428 -0.95938 D25 -3.13692 -0.00021 0.00007 0.00358 0.00364 -3.13328 D26 -1.04931 -0.00025 0.00010 0.00304 0.00313 -1.04618 D27 1.06103 -0.00024 0.00010 0.00342 0.00351 1.06454 D28 -1.02499 -0.00011 0.00062 0.00239 0.00302 -1.02198 D29 1.06749 -0.00013 0.00055 0.00274 0.00330 1.07079 D30 -3.13443 -0.00010 0.00058 0.00298 0.00357 -3.13086 D31 3.06649 0.00025 0.00125 0.00311 0.00436 3.07086 D32 -1.12420 0.00023 0.00119 0.00346 0.00465 -1.11956 D33 0.95706 0.00026 0.00122 0.00370 0.00492 0.96197 D34 1.05591 -0.00010 0.00081 0.00266 0.00346 1.05937 D35 -3.13479 -0.00011 0.00075 0.00300 0.00374 -3.13104 D36 -1.05353 -0.00009 0.00077 0.00324 0.00401 -1.04951 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.025874 0.001800 NO RMS Displacement 0.005407 0.001200 NO Predicted change in Energy=-4.073526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879245 -0.549477 0.964712 2 6 0 0.461160 0.186310 0.886011 3 6 0 1.472771 -0.062211 2.020678 4 6 0 2.640006 0.921643 1.925768 5 1 0 3.174027 0.765466 0.979120 6 1 0 2.285906 1.955903 1.954335 7 1 0 3.347775 0.773511 2.746546 8 1 0 -1.492198 -0.298062 0.092086 9 1 0 -0.753775 -1.637927 0.974315 10 1 0 -1.433384 -0.264747 1.862895 11 1 0 0.271142 1.265549 0.833146 12 1 0 0.977056 -0.081971 -0.047792 13 6 0 1.957855 -1.510096 2.083328 14 1 0 1.129318 -2.209092 2.222629 15 1 0 2.468501 -1.761788 1.144728 16 1 0 2.664655 -1.648830 2.906423 17 17 0 0.633580 0.301475 3.651002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531098 0.000000 3 C 2.623828 1.540321 0.000000 4 C 3.933567 2.523723 1.529514 0.000000 5 H 4.261255 2.775561 2.159667 1.098049 0.000000 6 H 4.156256 2.757259 2.176781 1.093571 1.776779 7 H 4.774194 3.484099 2.177373 1.093873 1.775964 8 H 1.095626 2.163456 3.544875 4.682433 4.867399 9 H 1.095700 2.193560 2.921518 4.355962 4.604775 10 H 1.093103 2.178773 2.917474 4.243109 4.803189 11 H 2.152909 1.097114 2.148742 2.631275 2.949259 12 H 2.165543 1.100050 2.127132 2.769039 2.568925 13 C 3.197379 2.559582 1.528267 2.530515 2.806516 14 H 2.893269 2.823284 2.183538 3.488811 3.817741 15 H 3.565040 2.809171 2.155766 2.800042 2.629107 16 H 4.187846 3.507876 2.173130 2.751295 3.130940 17 Cl 3.198267 2.772755 1.869350 2.717864 3.715927 6 7 8 9 10 6 H 0.000000 7 H 1.775730 0.000000 8 H 4.777280 5.623146 0.000000 9 H 4.807881 5.077258 1.766022 0.000000 10 H 4.332755 4.971750 1.772099 1.771177 0.000000 11 H 2.406849 3.656346 2.470510 3.082297 2.511493 12 H 3.142376 3.763041 2.482635 2.541943 3.081290 13 C 3.483878 2.754377 4.163765 2.932438 3.619391 14 H 4.330919 3.753926 3.881185 2.330356 3.236870 15 H 3.809204 3.125169 4.351745 3.229156 4.240472 16 H 3.747536 2.521894 5.198509 3.926682 4.449557 17 Cl 2.888944 2.899606 4.188587 3.584786 2.791106 11 12 13 14 15 11 H 0.000000 12 H 1.757889 0.000000 13 C 3.480253 2.746485 0.000000 14 H 3.839304 3.114906 1.092920 0.000000 15 H 3.753696 2.543285 1.097761 1.776335 0.000000 16 H 4.303602 3.745721 1.093755 1.771645 1.776178 17 Cl 3.000186 3.734445 2.737352 2.930691 3.728995 16 17 16 H 0.000000 17 Cl 2.912620 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9487084 2.3883709 1.8977678 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4524824017 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.22D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001042 0.002459 0.000821 Rot= 1.000000 -0.000614 -0.000038 -0.000158 Ang= -0.07 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371025026 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000822020 -0.001610075 -0.001039505 2 6 -0.000780431 0.001938888 0.001112273 3 6 -0.000984554 0.000984447 0.001124187 4 6 0.000991622 -0.001325344 -0.001116111 5 1 -0.000017157 0.000019171 -0.000020212 6 1 0.000000647 0.000023275 -0.000011607 7 1 -0.000015948 0.000012957 -0.000010692 8 1 -0.000000067 -0.000008531 -0.000000922 9 1 0.000013393 -0.000010438 0.000006842 10 1 -0.000000588 0.000003244 -0.000003922 11 1 0.000001546 -0.000009970 -0.000018820 12 1 -0.000011258 0.000001345 -0.000012629 13 6 -0.000015051 -0.000002494 0.000021274 14 1 -0.000009484 -0.000007835 -0.000013328 15 1 -0.000002285 -0.000001292 -0.000013835 16 1 0.000000519 -0.000003165 -0.000004758 17 17 0.000007077 -0.000004183 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938888 RMS 0.000579837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001770910 RMS 0.000340888 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.54D-06 DEPred=-4.07D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.2810D+00 1.1363D-01 Trust test= 1.11D+00 RLast= 3.79D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00243 0.00329 0.00459 0.01568 0.03799 Eigenvalues --- 0.04379 0.04977 0.05326 0.05456 0.05498 Eigenvalues --- 0.05702 0.05726 0.07171 0.07585 0.07944 Eigenvalues --- 0.11489 0.13047 0.13330 0.13763 0.14042 Eigenvalues --- 0.14933 0.15381 0.16060 0.16490 0.16758 Eigenvalues --- 0.17882 0.18270 0.20775 0.25673 0.29044 Eigenvalues --- 0.30138 0.30756 0.33099 0.33426 0.33804 Eigenvalues --- 0.34008 0.34254 0.34276 0.34410 0.34535 Eigenvalues --- 0.34659 0.34701 0.34860 0.353501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.74234842D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14517 -0.14517 Iteration 1 RMS(Cart)= 0.00088476 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89336 -0.00000 -0.00004 0.00007 0.00003 2.89338 R2 2.07043 -0.00000 -0.00000 -0.00000 -0.00000 2.07043 R3 2.07057 0.00001 0.00000 0.00001 0.00001 2.07059 R4 2.06566 -0.00000 0.00004 -0.00004 -0.00001 2.06566 R5 2.91079 -0.00001 0.00011 -0.00004 0.00007 2.91086 R6 2.07324 -0.00001 0.00000 -0.00003 -0.00003 2.07321 R7 2.07879 0.00000 -0.00006 0.00006 0.00000 2.07879 R8 2.89036 -0.00001 -0.00010 0.00005 -0.00005 2.89031 R9 2.88801 0.00001 0.00004 0.00001 0.00004 2.88805 R10 3.53256 -0.00000 -0.00008 -0.00007 -0.00015 3.53241 R11 2.07501 0.00001 0.00001 0.00000 0.00002 2.07503 R12 2.06655 0.00002 0.00003 0.00004 0.00006 2.06661 R13 2.06712 -0.00002 -0.00000 -0.00005 -0.00005 2.06707 R14 2.06532 0.00001 0.00001 0.00001 0.00002 2.06534 R15 2.07447 0.00001 -0.00000 0.00003 0.00003 2.07450 R16 2.06690 -0.00000 -0.00000 -0.00001 -0.00001 2.06688 A1 1.91618 0.00001 0.00004 0.00010 0.00014 1.91632 A2 1.95798 -0.00002 -0.00004 -0.00008 -0.00013 1.95785 A3 1.93999 -0.00000 -0.00002 0.00002 0.00001 1.94000 A4 1.87444 0.00000 0.00003 -0.00002 0.00001 1.87444 A5 1.88710 -0.00000 0.00003 -0.00003 0.00000 1.88710 A6 1.88557 0.00001 -0.00003 0.00001 -0.00002 1.88555 A7 2.04829 -0.00012 -0.00019 -0.00028 -0.00047 2.04782 A8 1.90031 0.00073 0.00021 -0.00001 0.00021 1.90052 A9 1.91452 -0.00069 -0.00028 0.00017 -0.00011 1.91441 A10 1.88384 0.00002 0.00027 0.00009 0.00035 1.88420 A11 1.85247 0.00007 0.00000 0.00009 0.00009 1.85256 A12 1.85483 -0.00003 0.00000 -0.00004 -0.00003 1.85480 A13 1.93018 0.00023 -0.00003 -0.00011 -0.00014 1.93004 A14 1.97307 -0.00001 0.00007 -0.00031 -0.00024 1.97283 A15 1.89255 0.00003 0.00009 0.00016 0.00025 1.89280 A16 1.94952 -0.00075 -0.00026 0.00032 0.00007 1.94958 A17 1.84581 0.00059 0.00028 -0.00018 0.00011 1.84592 A18 1.86613 -0.00003 -0.00012 0.00012 -0.00000 1.86613 A19 1.91044 -0.00001 -0.00000 -0.00005 -0.00006 1.91038 A20 1.93867 0.00001 0.00002 -0.00004 -0.00002 1.93865 A21 1.93918 0.00001 0.00005 0.00013 0.00018 1.93936 A22 1.89074 -0.00002 -0.00007 -0.00019 -0.00026 1.89048 A23 1.88909 0.00001 -0.00001 0.00017 0.00016 1.88926 A24 1.89440 -0.00001 0.00001 -0.00003 -0.00002 1.89438 A25 1.95037 -0.00000 0.00000 0.00003 0.00003 1.95040 A26 1.90690 -0.00001 0.00004 -0.00009 -0.00005 1.90686 A27 1.93492 0.00001 -0.00004 0.00010 0.00006 1.93499 A28 1.89124 -0.00000 0.00001 -0.00011 -0.00010 1.89113 A29 1.88899 0.00000 -0.00004 0.00007 0.00003 1.88902 A30 1.88994 0.00000 0.00003 -0.00000 0.00002 1.88996 D1 -3.12396 0.00038 0.00175 0.00022 0.00197 -3.12200 D2 1.01393 -0.00018 0.00135 0.00032 0.00167 1.01560 D3 -1.00909 -0.00018 0.00138 0.00027 0.00165 -1.00744 D4 -1.04121 0.00038 0.00178 0.00020 0.00198 -1.03923 D5 3.09668 -0.00018 0.00138 0.00030 0.00168 3.09837 D6 1.07366 -0.00018 0.00142 0.00025 0.00167 1.07533 D7 1.07210 0.00037 0.00170 0.00017 0.00187 1.07397 D8 -1.07319 -0.00018 0.00130 0.00027 0.00157 -1.07162 D9 -3.09621 -0.00019 0.00134 0.00022 0.00156 -3.09465 D10 -2.96706 -0.00177 0.00000 0.00000 0.00000 -2.96706 D11 1.11540 -0.00094 0.00032 -0.00011 0.00021 1.11561 D12 -0.95064 -0.00092 0.00037 -0.00018 0.00019 -0.95045 D13 -0.81339 -0.00086 0.00037 -0.00014 0.00023 -0.81316 D14 -3.01410 -0.00003 0.00069 -0.00025 0.00044 -3.01367 D15 1.20304 -0.00000 0.00074 -0.00032 0.00042 1.20346 D16 1.16925 -0.00084 0.00050 -0.00010 0.00039 1.16964 D17 -1.03147 -0.00001 0.00081 -0.00021 0.00060 -1.03087 D18 -3.09751 0.00001 0.00087 -0.00028 0.00059 -3.09692 D19 -1.08785 0.00032 0.00078 0.00039 0.00116 -1.08668 D20 0.99926 0.00030 0.00070 0.00009 0.00079 1.00005 D21 3.10997 0.00030 0.00076 0.00012 0.00088 3.11085 D22 1.12600 -0.00010 0.00064 0.00014 0.00078 1.12678 D23 -3.07009 -0.00012 0.00057 -0.00015 0.00042 -3.06967 D24 -0.95938 -0.00011 0.00062 -0.00012 0.00050 -0.95887 D25 -3.13328 -0.00017 0.00053 0.00035 0.00088 -3.13240 D26 -1.04618 -0.00019 0.00045 0.00005 0.00051 -1.04567 D27 1.06454 -0.00019 0.00051 0.00009 0.00060 1.06513 D28 -1.02198 -0.00010 0.00044 -0.00050 -0.00007 -1.02204 D29 1.07079 -0.00011 0.00048 -0.00068 -0.00020 1.07059 D30 -3.13086 -0.00011 0.00052 -0.00068 -0.00017 -3.13103 D31 3.07086 0.00021 0.00063 -0.00037 0.00026 3.07112 D32 -1.11956 0.00020 0.00067 -0.00055 0.00012 -1.11944 D33 0.96197 0.00020 0.00071 -0.00055 0.00016 0.96213 D34 1.05937 -0.00008 0.00050 -0.00040 0.00010 1.05947 D35 -3.13104 -0.00010 0.00054 -0.00058 -0.00004 -3.13108 D36 -1.04951 -0.00009 0.00058 -0.00058 -0.00000 -1.04951 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004490 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-1.283147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879001 -0.549421 0.964954 2 6 0 0.461307 0.186540 0.885934 3 6 0 1.472691 -0.062147 2.020817 4 6 0 2.639942 0.921658 1.926008 5 1 0 3.173308 0.766197 0.978863 6 1 0 2.285904 1.955955 1.955318 7 1 0 3.348172 0.773090 2.746277 8 1 0 -1.491434 -0.299864 0.091432 9 1 0 -0.753145 -1.637812 0.976691 10 1 0 -1.433874 -0.263227 1.862214 11 1 0 0.271354 1.265752 0.832630 12 1 0 0.977140 -0.082124 -0.047794 13 6 0 1.957622 -1.510126 2.083031 14 1 0 1.129006 -2.209114 2.221998 15 1 0 2.468223 -1.761550 1.144315 16 1 0 2.664391 -1.649260 2.906075 17 17 0 0.633542 0.301109 3.651167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531113 0.000000 3 C 2.623498 1.540358 0.000000 4 C 3.933275 2.523609 1.529488 0.000000 5 H 4.260546 2.774813 2.159610 1.098058 0.000000 6 H 4.156242 2.757457 2.176772 1.093605 1.776647 7 H 4.774006 3.484093 2.177462 1.093847 1.776056 8 H 1.095625 2.163566 3.544725 4.682526 4.866604 9 H 1.095707 2.193488 2.920148 4.354897 4.603943 10 H 1.093100 2.178790 2.917826 4.243111 4.802723 11 H 2.153063 1.097098 2.149027 2.631366 2.948267 12 H 2.165475 1.100051 2.127234 2.769185 2.568429 13 C 3.196792 2.559428 1.528291 2.530571 2.806907 14 H 2.892548 2.823127 2.183589 3.488878 3.817988 15 H 3.564454 2.808830 2.155762 2.800024 2.629453 16 H 4.187269 3.507807 2.173191 2.751498 3.131704 17 Cl 3.197957 2.772960 1.869269 2.717884 3.715902 6 7 8 9 10 6 H 0.000000 7 H 1.775724 0.000000 8 H 4.778187 5.623275 0.000000 9 H 4.807150 5.075892 1.766029 0.000000 10 H 4.332457 4.972271 1.772097 1.771165 0.000000 11 H 2.407326 3.656715 2.471427 3.082375 2.511100 12 H 3.143102 3.762980 2.482066 2.542365 3.081220 13 C 3.483934 2.754379 4.162593 2.930622 3.620187 14 H 4.330973 3.754079 3.879594 2.328018 3.237943 15 H 3.809306 3.124899 4.350169 3.228098 4.241074 16 H 3.747634 2.522077 5.197496 3.924564 4.450450 17 Cl 2.888722 2.900139 4.189082 3.582616 2.791601 11 12 13 14 15 11 H 0.000000 12 H 1.757855 0.000000 13 C 3.480302 2.746079 0.000000 14 H 3.839350 3.114339 1.092932 0.000000 15 H 3.753391 2.542621 1.097777 1.776293 0.000000 16 H 4.303847 3.745407 1.093747 1.771667 1.776201 17 Cl 3.000978 3.734601 2.737300 2.930739 3.728931 16 17 16 H 0.000000 17 Cl 2.912635 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9487049 2.3886398 1.8979415 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4583005374 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.22D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000023 0.000348 0.000145 Rot= 1.000000 -0.000063 -0.000000 -0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371025172 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807393 -0.001591962 -0.001055057 2 6 -0.000815724 0.001872905 0.001137356 3 6 -0.000960967 0.000989415 0.001076031 4 6 0.000981597 -0.001276054 -0.001143326 5 1 -0.000003066 0.000002768 -0.000003778 6 1 -0.000001046 0.000003150 -0.000001059 7 1 -0.000004902 0.000003740 -0.000000914 8 1 -0.000001202 -0.000001722 -0.000001909 9 1 0.000002924 -0.000000909 -0.000000646 10 1 0.000001071 -0.000000912 -0.000000553 11 1 -0.000001331 -0.000002547 0.000000019 12 1 0.000003086 0.000000723 0.000000451 13 6 -0.000008046 -0.000004678 0.000003361 14 1 -0.000000093 0.000001584 -0.000004340 15 1 0.000000478 0.000001963 -0.000002114 16 1 0.000001558 -0.000000482 -0.000000731 17 17 -0.000001730 0.000003018 -0.000002791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872905 RMS 0.000572673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001761548 RMS 0.000338409 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.45D-07 DEPred=-1.28D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00256 0.00329 0.00457 0.01570 0.03812 Eigenvalues --- 0.04354 0.04999 0.05320 0.05357 0.05478 Eigenvalues --- 0.05699 0.05726 0.07134 0.07530 0.07960 Eigenvalues --- 0.11448 0.13045 0.13330 0.13768 0.14045 Eigenvalues --- 0.14929 0.15384 0.16051 0.16235 0.16742 Eigenvalues --- 0.17863 0.18159 0.20813 0.24391 0.28444 Eigenvalues --- 0.30284 0.30601 0.31625 0.33438 0.33803 Eigenvalues --- 0.33983 0.34116 0.34275 0.34370 0.34426 Eigenvalues --- 0.34646 0.34729 0.34853 0.351641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.88102803D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05826 -0.06462 0.00636 Iteration 1 RMS(Cart)= 0.00011014 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89338 0.00000 0.00000 0.00002 0.00002 2.89341 R2 2.07043 0.00000 -0.00000 0.00000 0.00000 2.07044 R3 2.07059 0.00000 0.00000 -0.00000 0.00000 2.07059 R4 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R5 2.91086 -0.00001 -0.00000 -0.00001 -0.00001 2.91085 R6 2.07321 -0.00000 -0.00000 -0.00001 -0.00001 2.07321 R7 2.07879 0.00000 0.00000 -0.00001 -0.00001 2.07879 R8 2.89031 -0.00000 0.00000 -0.00000 -0.00000 2.89031 R9 2.88805 0.00000 0.00000 0.00000 0.00000 2.88805 R10 3.53241 -0.00000 -0.00001 -0.00002 -0.00003 3.53238 R11 2.07503 0.00000 0.00000 0.00001 0.00001 2.07504 R12 2.06661 0.00000 0.00000 0.00001 0.00001 2.06663 R13 2.06707 -0.00000 -0.00000 -0.00001 -0.00002 2.06706 R14 2.06534 -0.00000 0.00000 -0.00001 -0.00001 2.06533 R15 2.07450 0.00000 0.00000 0.00000 0.00001 2.07450 R16 2.06688 -0.00000 -0.00000 0.00000 -0.00000 2.06688 A1 1.91632 0.00000 0.00001 0.00004 0.00004 1.91636 A2 1.95785 -0.00000 -0.00001 -0.00002 -0.00003 1.95782 A3 1.94000 -0.00000 0.00000 -0.00001 -0.00001 1.93999 A4 1.87444 0.00000 -0.00000 -0.00000 -0.00000 1.87444 A5 1.88710 -0.00000 -0.00000 0.00000 0.00000 1.88711 A6 1.88555 0.00000 0.00000 0.00000 0.00000 1.88555 A7 2.04782 -0.00002 -0.00002 -0.00012 -0.00014 2.04768 A8 1.90052 0.00070 0.00000 0.00001 0.00001 1.90053 A9 1.91441 -0.00070 0.00001 0.00004 0.00005 1.91446 A10 1.88420 -0.00002 0.00001 0.00003 0.00004 1.88423 A11 1.85256 0.00003 0.00001 0.00002 0.00003 1.85259 A12 1.85480 -0.00001 -0.00000 0.00003 0.00003 1.85482 A13 1.93004 0.00024 -0.00001 -0.00002 -0.00002 1.93002 A14 1.97283 0.00002 -0.00002 -0.00006 -0.00007 1.97276 A15 1.89280 0.00001 0.00001 0.00000 0.00001 1.89281 A16 1.94958 -0.00079 0.00002 0.00003 0.00004 1.94963 A17 1.84592 0.00059 -0.00001 0.00001 0.00001 1.84593 A18 1.86613 -0.00002 0.00001 0.00004 0.00004 1.86617 A19 1.91038 -0.00000 -0.00000 -0.00001 -0.00001 1.91037 A20 1.93865 0.00000 -0.00000 -0.00002 -0.00002 1.93863 A21 1.93936 0.00000 0.00001 0.00003 0.00003 1.93940 A22 1.89048 -0.00000 -0.00001 -0.00004 -0.00005 1.89043 A23 1.88926 0.00000 0.00001 0.00004 0.00005 1.88931 A24 1.89438 -0.00000 -0.00000 -0.00000 -0.00001 1.89437 A25 1.95040 -0.00000 0.00000 -0.00000 -0.00000 1.95040 A26 1.90686 -0.00001 -0.00000 -0.00004 -0.00005 1.90681 A27 1.93499 0.00000 0.00001 0.00004 0.00004 1.93503 A28 1.89113 0.00000 -0.00001 -0.00001 -0.00002 1.89112 A29 1.88902 0.00000 0.00000 0.00002 0.00003 1.88905 A30 1.88996 0.00000 0.00000 -0.00000 -0.00000 1.88996 D1 -3.12200 0.00036 0.00004 -0.00005 -0.00001 -3.12201 D2 1.01560 -0.00018 0.00004 -0.00000 0.00003 1.01563 D3 -1.00744 -0.00018 0.00004 -0.00007 -0.00004 -1.00747 D4 -1.03923 0.00037 0.00004 -0.00004 -0.00001 -1.03923 D5 3.09837 -0.00018 0.00004 0.00000 0.00004 3.09841 D6 1.07533 -0.00018 0.00004 -0.00007 -0.00003 1.07530 D7 1.07397 0.00036 0.00003 -0.00007 -0.00003 1.07394 D8 -1.07162 -0.00018 0.00003 -0.00002 0.00001 -1.07160 D9 -3.09465 -0.00018 0.00003 -0.00009 -0.00006 -3.09471 D10 -2.96706 -0.00176 0.00000 0.00000 0.00000 -2.96706 D11 1.11561 -0.00092 -0.00000 0.00002 0.00002 1.11563 D12 -0.95045 -0.00091 -0.00001 0.00001 0.00000 -0.95044 D13 -0.81316 -0.00085 -0.00000 -0.00005 -0.00006 -0.81321 D14 -3.01367 -0.00001 -0.00000 -0.00003 -0.00004 -3.01371 D15 1.20346 -0.00000 -0.00001 -0.00005 -0.00005 1.20341 D16 1.16964 -0.00085 0.00000 0.00001 0.00001 1.16965 D17 -1.03087 -0.00001 -0.00000 0.00002 0.00002 -1.03084 D18 -3.09692 -0.00001 -0.00000 0.00001 0.00001 -3.09692 D19 -1.08668 0.00029 0.00003 0.00014 0.00017 -1.08651 D20 1.00005 0.00028 0.00002 0.00008 0.00009 1.00014 D21 3.11085 0.00028 0.00002 0.00008 0.00009 3.11094 D22 1.12678 -0.00010 0.00002 0.00008 0.00009 1.12687 D23 -3.06967 -0.00010 -0.00000 0.00001 0.00001 -3.06966 D24 -0.95887 -0.00010 0.00000 0.00001 0.00001 -0.95886 D25 -3.13240 -0.00018 0.00003 0.00014 0.00017 -3.13223 D26 -1.04567 -0.00018 0.00001 0.00008 0.00009 -1.04558 D27 1.06513 -0.00018 0.00001 0.00008 0.00009 1.06522 D28 -1.02204 -0.00010 -0.00002 0.00004 0.00002 -1.02202 D29 1.07059 -0.00010 -0.00003 0.00000 -0.00003 1.07056 D30 -3.13103 -0.00010 -0.00003 -0.00001 -0.00004 -3.13107 D31 3.07112 0.00019 -0.00001 0.00009 0.00007 3.07119 D32 -1.11944 0.00019 -0.00002 0.00004 0.00002 -1.11941 D33 0.96213 0.00019 -0.00002 0.00004 0.00001 0.96214 D34 1.05947 -0.00009 -0.00002 0.00004 0.00002 1.05949 D35 -3.13108 -0.00009 -0.00003 -0.00001 -0.00003 -3.13111 D36 -1.04951 -0.00009 -0.00003 -0.00002 -0.00004 -1.04955 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.746683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5283 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8693 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0981 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0929 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.797 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1767 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1537 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3977 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.1231 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0341 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3316 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.8915 -DE/DX = 0.0007 ! ! A9 A(1,2,12) 109.6878 -DE/DX = -0.0007 ! ! A10 A(3,2,11) 107.9565 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.1441 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2719 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.5833 -DE/DX = 0.0002 ! ! A14 A(2,3,13) 113.035 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.4494 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.7028 -DE/DX = -0.0008 ! ! A17 A(4,3,17) 105.7633 -DE/DX = 0.0006 ! ! A18 A(13,3,17) 106.9212 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.4569 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0767 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1172 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3166 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2464 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5399 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.7499 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2548 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.8666 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.354 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2327 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2868 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.8772 -DE/DX = 0.0004 ! ! D2 D(8,1,2,11) 58.1896 -DE/DX = -0.0002 ! ! D3 D(8,1,2,12) -57.7219 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -59.5433 -DE/DX = 0.0004 ! ! D5 D(9,1,2,11) 177.5234 -DE/DX = -0.0002 ! ! D6 D(9,1,2,12) 61.6119 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 61.5341 -DE/DX = 0.0004 ! ! D8 D(10,1,2,11) -61.3991 -DE/DX = -0.0002 ! ! D9 D(10,1,2,12) -177.3107 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -170.0002 -DE/DX = -0.0018 ! ! D11 D(1,2,3,13) 63.9199 -DE/DX = -0.0009 ! ! D12 D(1,2,3,17) -54.4565 -DE/DX = -0.0009 ! ! D13 D(11,2,3,4) -46.5905 -DE/DX = -0.0009 ! ! D14 D(11,2,3,13) -172.6704 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 68.9532 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 67.0156 -DE/DX = -0.0009 ! ! D17 D(12,2,3,13) -59.0643 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -177.4407 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.2624 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) 57.2985 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 178.2384 -DE/DX = 0.0003 ! ! D22 D(13,3,4,5) 64.5597 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -175.8794 -DE/DX = -0.0001 ! ! D24 D(13,3,4,7) -54.9394 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) -179.4733 -DE/DX = -0.0002 ! ! D26 D(17,3,4,6) -59.9124 -DE/DX = -0.0002 ! ! D27 D(17,3,4,7) 61.0275 -DE/DX = -0.0002 ! ! D28 D(2,3,13,14) -58.5587 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 61.3402 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -179.3947 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 175.9622 -DE/DX = 0.0002 ! ! D32 D(4,3,13,15) -64.139 -DE/DX = 0.0002 ! ! D33 D(4,3,13,16) 55.1261 -DE/DX = 0.0002 ! ! D34 D(17,3,13,14) 60.7034 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -179.3978 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -60.1327 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01156425 RMS(Int)= 0.00788605 Iteration 2 RMS(Cart)= 0.00010469 RMS(Int)= 0.00788582 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00788582 Iteration 1 RMS(Cart)= 0.00776495 RMS(Int)= 0.00528069 Iteration 2 RMS(Cart)= 0.00521079 RMS(Int)= 0.00583536 Iteration 3 RMS(Cart)= 0.00349493 RMS(Int)= 0.00671405 Iteration 4 RMS(Cart)= 0.00234326 RMS(Int)= 0.00745381 Iteration 5 RMS(Cart)= 0.00157073 RMS(Int)= 0.00799805 Iteration 6 RMS(Cart)= 0.00105273 RMS(Int)= 0.00838008 Iteration 7 RMS(Cart)= 0.00070548 RMS(Int)= 0.00864276 Iteration 8 RMS(Cart)= 0.00047274 RMS(Int)= 0.00882149 Iteration 9 RMS(Cart)= 0.00031677 RMS(Int)= 0.00894238 Iteration 10 RMS(Cart)= 0.00021225 RMS(Int)= 0.00902388 Iteration 11 RMS(Cart)= 0.00014221 RMS(Int)= 0.00907869 Iteration 12 RMS(Cart)= 0.00009529 RMS(Int)= 0.00911552 Iteration 13 RMS(Cart)= 0.00006384 RMS(Int)= 0.00914023 Iteration 14 RMS(Cart)= 0.00004278 RMS(Int)= 0.00915680 Iteration 15 RMS(Cart)= 0.00002866 RMS(Int)= 0.00916792 Iteration 16 RMS(Cart)= 0.00001920 RMS(Int)= 0.00917537 Iteration 17 RMS(Cart)= 0.00001287 RMS(Int)= 0.00918036 Iteration 18 RMS(Cart)= 0.00000862 RMS(Int)= 0.00918371 Iteration 19 RMS(Cart)= 0.00000578 RMS(Int)= 0.00918595 Iteration 20 RMS(Cart)= 0.00000387 RMS(Int)= 0.00918745 Iteration 21 RMS(Cart)= 0.00000259 RMS(Int)= 0.00918846 Iteration 22 RMS(Cart)= 0.00000174 RMS(Int)= 0.00918914 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00918959 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00918989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882226 -0.527640 0.977165 2 6 0 0.482358 0.158344 0.867445 3 6 0 1.488745 -0.086666 2.007555 4 6 0 2.619732 0.940431 1.932795 5 1 0 3.169669 0.811035 0.991173 6 1 0 2.227115 1.960728 1.964109 7 1 0 3.323294 0.812963 2.760613 8 1 0 -1.496756 -0.272830 0.106633 9 1 0 -0.794962 -1.619499 1.008284 10 1 0 -1.414899 -0.204929 1.875576 11 1 0 0.293550 1.237383 0.807064 12 1 0 1.002254 -0.116463 -0.062233 13 6 0 1.969550 -1.535750 2.075841 14 1 0 1.138068 -2.232491 2.208828 15 1 0 2.487322 -1.789725 1.141744 16 1 0 2.669105 -1.675497 2.904927 17 17 0 0.643230 0.286260 3.632411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531241 0.000000 3 C 2.622530 1.540356 0.000000 4 C 3.915631 2.512966 1.529591 0.000000 5 H 4.267329 2.768205 2.159724 1.098102 0.000000 6 H 4.102930 2.737780 2.176902 1.093680 1.776741 7 H 4.760704 3.476138 2.177613 1.093861 1.776098 8 H 1.095629 2.163709 3.544203 4.663940 4.871621 9 H 1.095783 2.193651 2.926335 4.366703 4.650386 10 H 1.093172 2.178963 2.909047 4.194445 4.778349 11 H 2.127602 1.097096 2.150064 2.601263 2.913370 12 H 2.191045 1.100051 2.126401 2.777300 2.582170 13 C 3.218074 2.557717 1.528294 2.564112 2.850297 14 H 2.916350 2.818750 2.183587 3.512685 3.856571 15 H 3.601916 2.808931 2.155735 2.845530 2.692995 16 H 4.200690 3.506590 2.173226 2.791157 3.177399 17 Cl 3.168561 2.772594 1.869258 2.687599 3.692482 6 7 8 9 10 6 H 0.000000 7 H 1.775780 0.000000 8 H 4.722945 5.608515 0.000000 9 H 4.781692 5.093875 1.766072 0.000000 10 H 4.238181 4.926446 1.772137 1.771307 0.000000 11 H 2.366570 3.629853 2.444697 3.063841 2.478060 12 H 3.149773 3.770878 2.509585 2.575870 3.099283 13 C 3.507732 2.796067 4.181869 2.964662 3.642209 14 H 4.339239 3.788730 3.898948 2.356622 3.277149 15 H 3.848362 3.177038 4.386947 3.289404 4.275210 16 H 3.781882 2.577057 5.210789 3.949703 4.461079 17 Cl 2.845306 2.867087 4.162118 3.547726 2.750206 11 12 13 14 15 11 H 0.000000 12 H 1.758077 0.000000 13 C 3.479804 2.742517 0.000000 14 H 3.836427 3.107046 1.092930 0.000000 15 H 3.753401 2.540628 1.097783 1.776287 0.000000 16 H 4.304551 3.743397 1.093751 1.771686 1.776206 17 Cl 3.001582 3.733828 2.738933 2.935227 3.730122 16 17 16 H 0.000000 17 Cl 2.912369 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9494808 2.3919299 1.9174062 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8350531168 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.24D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.006101 -0.006408 -0.011342 Rot= 0.999999 -0.001018 -0.000376 -0.000214 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369971922 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001883135 -0.004998528 -0.003530185 2 6 -0.003766064 0.005200555 0.003563901 3 6 -0.004598823 0.005372006 0.002365151 4 6 0.004745582 -0.005043491 -0.002735607 5 1 0.000515603 0.000231809 -0.000230826 6 1 -0.000329331 -0.000794197 0.000042416 7 1 0.000292636 -0.000002731 -0.000138248 8 1 0.000011017 -0.000116712 -0.000119776 9 1 -0.000518019 -0.000340499 0.000106607 10 1 0.000642917 0.000180392 -0.000317603 11 1 0.002468361 0.000736578 -0.000341738 12 1 -0.002160637 -0.001519899 -0.000243340 13 6 0.002629140 0.002173271 -0.000146157 14 1 -0.000292872 0.000536497 -0.000109069 15 1 0.000072816 -0.000039812 -0.000027821 16 1 0.000118765 -0.000111637 0.000006523 17 17 -0.001714227 -0.001463602 0.001855772 ------------------------------------------------------------------- Cartesian Forces: Max 0.005372006 RMS 0.002180784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006222146 RMS 0.001493650 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00329 0.00457 0.01571 0.03775 Eigenvalues --- 0.04372 0.04998 0.05321 0.05356 0.05475 Eigenvalues --- 0.05699 0.05726 0.07171 0.07521 0.07960 Eigenvalues --- 0.11470 0.13049 0.13334 0.13715 0.14030 Eigenvalues --- 0.14941 0.15367 0.16045 0.16231 0.16744 Eigenvalues --- 0.17858 0.18141 0.20838 0.24330 0.28451 Eigenvalues --- 0.30274 0.30606 0.31635 0.33441 0.33803 Eigenvalues --- 0.33983 0.34116 0.34275 0.34369 0.34426 Eigenvalues --- 0.34648 0.34727 0.34852 0.351671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.17650523D-04 EMin= 2.56611758D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03347795 RMS(Int)= 0.00065550 Iteration 2 RMS(Cart)= 0.00069036 RMS(Int)= 0.00010273 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010273 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000607 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000674 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000723 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89363 0.00029 0.00000 0.00044 0.00044 2.89407 R2 2.07044 0.00006 0.00000 0.00023 0.00023 2.07067 R3 2.07073 0.00030 0.00000 0.00036 0.00036 2.07108 R4 2.06580 -0.00052 0.00000 -0.00140 -0.00140 2.06440 R5 2.91085 0.00146 0.00000 0.00173 0.00173 2.91258 R6 2.07321 0.00032 0.00000 0.00044 0.00044 2.07365 R7 2.07879 -0.00044 0.00000 -0.00022 -0.00022 2.07858 R8 2.89051 0.00025 0.00000 -0.00001 -0.00001 2.89050 R9 2.88806 -0.00164 0.00000 -0.00050 -0.00050 2.88755 R10 3.53239 0.00210 0.00000 0.00238 0.00238 3.53477 R11 2.07511 0.00043 0.00000 0.00042 0.00042 2.07553 R12 2.06676 -0.00062 0.00000 -0.00052 -0.00052 2.06623 R13 2.06710 0.00008 0.00000 -0.00014 -0.00014 2.06696 R14 2.06534 -0.00013 0.00000 0.00039 0.00039 2.06573 R15 2.07451 0.00007 0.00000 -0.00008 -0.00008 2.07443 R16 2.06689 0.00009 0.00000 -0.00011 -0.00011 2.06678 A1 1.91636 0.00001 0.00000 -0.00098 -0.00098 1.91538 A2 1.95784 0.00096 0.00000 0.00044 0.00044 1.95828 A3 1.94000 -0.00093 0.00000 0.00008 0.00008 1.94009 A4 1.87441 -0.00034 0.00000 0.00021 0.00021 1.87462 A5 1.88707 0.00032 0.00000 0.00134 0.00134 1.88842 A6 1.88558 -0.00002 0.00000 -0.00105 -0.00105 1.88453 A7 2.04648 0.00124 0.00000 0.00463 0.00443 2.05091 A8 1.86627 0.00315 0.00000 0.02750 0.02748 1.89376 A9 1.94961 -0.00396 0.00000 -0.03076 -0.03066 1.91894 A10 1.88559 -0.00179 0.00000 -0.00178 -0.00206 1.88352 A11 1.85148 0.00117 0.00000 0.00134 0.00118 1.85266 A12 1.85513 0.00008 0.00000 -0.00103 -0.00080 1.85433 A13 1.91783 0.00292 0.00000 0.01350 0.01315 1.93097 A14 1.97081 0.00106 0.00000 -0.00225 -0.00226 1.96855 A15 1.89244 -0.00092 0.00000 0.00530 0.00502 1.89746 A16 1.98914 -0.00586 0.00000 -0.03408 -0.03397 1.95517 A17 1.81623 0.00308 0.00000 0.02338 0.02319 1.83941 A18 1.86777 -0.00005 0.00000 -0.00245 -0.00223 1.86555 A19 1.91037 0.00072 0.00000 0.00045 0.00045 1.91082 A20 1.93863 -0.00102 0.00000 -0.00114 -0.00114 1.93749 A21 1.93943 0.00035 0.00000 0.00053 0.00053 1.93996 A22 1.89048 0.00011 0.00000 -0.00058 -0.00058 1.88990 A23 1.88925 -0.00044 0.00000 0.00016 0.00016 1.88941 A24 1.89435 0.00028 0.00000 0.00058 0.00058 1.89494 A25 1.95040 -0.00094 0.00000 -0.00155 -0.00155 1.94885 A26 1.90681 0.00016 0.00000 -0.00085 -0.00085 1.90596 A27 1.93503 0.00034 0.00000 0.00184 0.00185 1.93688 A28 1.89112 0.00028 0.00000 -0.00039 -0.00039 1.89073 A29 1.88905 0.00030 0.00000 0.00076 0.00076 1.88980 A30 1.88996 -0.00013 0.00000 0.00020 0.00020 1.89016 D1 -3.14003 0.00052 0.00000 0.04017 0.04019 -3.09984 D2 1.02450 -0.00045 0.00000 0.01768 0.01754 1.04203 D3 -0.99830 -0.00030 0.00000 0.01904 0.01917 -0.97913 D4 -1.05729 0.00072 0.00000 0.04006 0.04008 -1.01721 D5 3.10724 -0.00025 0.00000 0.01758 0.01743 3.12466 D6 1.08445 -0.00010 0.00000 0.01893 0.01906 1.10350 D7 1.05595 0.00071 0.00000 0.03907 0.03910 1.09504 D8 -1.06271 -0.00026 0.00000 0.01659 0.01644 -1.04627 D9 -3.08550 -0.00012 0.00000 0.01795 0.01807 -3.06743 D10 -2.87980 -0.00622 0.00000 0.00000 -0.00000 -2.87980 D11 1.16137 -0.00159 0.00000 0.03654 0.03663 1.19800 D12 -0.90527 -0.00156 0.00000 0.03746 0.03746 -0.86780 D13 -0.77123 -0.00264 0.00000 0.03801 0.03795 -0.73327 D14 -3.01324 0.00199 0.00000 0.07454 0.07458 -2.93866 D15 1.20330 0.00202 0.00000 0.07547 0.07542 1.27872 D16 1.21208 -0.00281 0.00000 0.03666 0.03666 1.24874 D17 -1.02994 0.00183 0.00000 0.07319 0.07329 -0.95665 D18 -3.09658 0.00185 0.00000 0.07411 0.07412 -3.02245 D19 -1.10022 0.00100 0.00000 0.02707 0.02717 -1.07304 D20 0.98649 0.00095 0.00000 0.02593 0.02603 1.01252 D21 3.09729 0.00086 0.00000 0.02625 0.02636 3.12364 D22 1.13169 0.00019 0.00000 0.00801 0.00809 1.13978 D23 -3.06479 0.00015 0.00000 0.00687 0.00695 -3.05784 D24 -0.95399 0.00005 0.00000 0.00720 0.00727 -0.94672 D25 -3.12343 -0.00088 0.00000 0.00256 0.00238 -3.12105 D26 -1.03672 -0.00092 0.00000 0.00142 0.00124 -1.03549 D27 1.07408 -0.00102 0.00000 0.00174 0.00156 1.07563 D28 -1.01703 0.00023 0.00000 0.00973 0.00985 -1.00718 D29 1.07555 0.00009 0.00000 0.00770 0.00783 1.08337 D30 -3.12608 0.00025 0.00000 0.00854 0.00867 -3.11741 D31 3.06172 0.00026 0.00000 0.02196 0.02191 3.08363 D32 -1.12889 0.00012 0.00000 0.01993 0.01988 -1.10900 D33 0.95267 0.00027 0.00000 0.02077 0.02073 0.97340 D34 1.06394 -0.00032 0.00000 0.01333 0.01326 1.07719 D35 -3.12667 -0.00046 0.00000 0.01131 0.01123 -3.11544 D36 -1.04511 -0.00030 0.00000 0.01215 0.01207 -1.03304 Item Value Threshold Converged? Maximum Force 0.003027 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.109965 0.001800 NO RMS Displacement 0.033496 0.001200 NO Predicted change in Energy=-4.779295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898457 -0.518252 0.982252 2 6 0 0.471755 0.156492 0.869772 3 6 0 1.477445 -0.079332 2.013669 4 6 0 2.622253 0.932566 1.942153 5 1 0 3.161430 0.809215 0.993267 6 1 0 2.243468 1.957110 1.990771 7 1 0 3.331836 0.784262 2.761216 8 1 0 -1.492281 -0.301709 0.087181 9 1 0 -0.817773 -1.607999 1.066475 10 1 0 -1.447794 -0.152574 1.852837 11 1 0 0.319961 1.238818 0.771480 12 1 0 0.975545 -0.168572 -0.052393 13 6 0 1.987477 -1.518775 2.065993 14 1 0 1.167728 -2.233564 2.175695 15 1 0 2.521851 -1.746587 1.134552 16 1 0 2.678961 -1.658976 2.901672 17 17 0 0.621744 0.253535 3.643337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531474 0.000000 3 C 2.627048 1.541273 0.000000 4 C 3.927045 2.525258 1.529587 0.000000 5 H 4.271413 2.770495 2.160218 1.098323 0.000000 6 H 4.125072 2.763661 2.175870 1.093404 1.776326 7 H 4.770392 3.485931 2.177932 1.093786 1.776318 8 H 1.095750 2.163293 3.546840 4.679075 4.869513 9 H 1.095971 2.194312 2.915823 4.365210 4.656430 10 H 1.092433 2.178671 2.930572 4.213168 4.786318 11 H 2.148548 1.097329 2.149493 2.600925 2.882307 12 H 2.169020 1.099936 2.128022 2.811115 2.612961 13 C 3.241012 2.556341 1.528027 2.535222 2.819298 14 H 2.938659 2.811082 2.182405 3.492071 3.825113 15 H 3.637376 2.809753 2.154848 2.800029 2.638398 16 H 4.217030 3.506608 2.174274 2.764052 3.157017 17 Cl 3.160386 2.779312 1.870520 2.712406 3.712366 6 7 8 9 10 6 H 0.000000 7 H 1.775867 0.000000 8 H 4.762534 5.621557 0.000000 9 H 4.789104 5.080779 1.766457 0.000000 10 H 4.253846 4.954561 1.772501 1.770185 0.000000 11 H 2.387989 3.638278 2.475016 3.079907 2.496049 12 H 3.209466 3.791622 2.475352 2.557304 3.082650 13 C 3.486110 2.755833 4.183977 2.979333 3.703111 14 H 4.330492 3.759451 3.894817 2.358795 3.357932 15 H 3.811558 3.115655 4.392939 3.343192 4.337614 16 H 3.754394 2.532861 5.211793 3.949392 4.516570 17 Cl 2.874566 2.899036 4.174164 3.489662 2.766551 11 12 13 14 15 11 H 0.000000 12 H 1.757642 0.000000 13 C 3.472851 2.708249 0.000000 14 H 3.840307 3.043928 1.093136 0.000000 15 H 3.727302 2.507994 1.097741 1.776169 0.000000 16 H 4.301140 3.721482 1.093694 1.772292 1.776253 17 Cl 3.051134 3.736546 2.737576 2.939002 3.728927 16 17 16 H 0.000000 17 Cl 2.905151 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9332091 2.4046218 1.9020656 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5172595307 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.009975 0.016771 0.007122 Rot= 0.999988 -0.004540 0.000580 -0.001853 Ang= -0.57 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370455085 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001266431 -0.002611916 -0.001728819 2 6 -0.001302499 0.003227299 0.001541407 3 6 -0.001482282 0.001427242 0.001779249 4 6 0.001476572 -0.001943428 -0.001852194 5 1 0.000009733 -0.000022279 0.000040655 6 1 -0.000027267 0.000000780 0.000023573 7 1 0.000045519 -0.000037806 0.000010270 8 1 0.000028409 -0.000007224 0.000009797 9 1 0.000003755 0.000018693 0.000064941 10 1 -0.000045677 0.000073923 0.000064153 11 1 0.000051336 0.000015225 -0.000115020 12 1 -0.000170408 -0.000044539 0.000052464 13 6 0.000179118 0.000095952 0.000013019 14 1 -0.000043751 -0.000023820 -0.000004997 15 1 0.000023596 -0.000019642 0.000029659 16 1 -0.000033235 0.000000427 0.000039273 17 17 0.000020649 -0.000148888 0.000032569 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227299 RMS 0.000916480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002733018 RMS 0.000528437 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.83D-04 DEPred=-4.78D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.2810D+00 6.1668D-01 Trust test= 1.01D+00 RLast= 2.06D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00329 0.00457 0.01558 0.03806 Eigenvalues --- 0.04355 0.04998 0.05323 0.05355 0.05478 Eigenvalues --- 0.05700 0.05726 0.07106 0.07520 0.07962 Eigenvalues --- 0.11458 0.13051 0.13333 0.13771 0.14043 Eigenvalues --- 0.14978 0.15382 0.16048 0.16226 0.16738 Eigenvalues --- 0.17863 0.18145 0.20849 0.24372 0.28299 Eigenvalues --- 0.30303 0.30632 0.31599 0.33434 0.33807 Eigenvalues --- 0.33983 0.34118 0.34275 0.34367 0.34427 Eigenvalues --- 0.34646 0.34738 0.34850 0.351971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.75055857D-06 EMin= 2.56217639D-03 Quartic linear search produced a step of 0.06038. Iteration 1 RMS(Cart)= 0.00582241 RMS(Int)= 0.00002944 Iteration 2 RMS(Cart)= 0.00002984 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000658 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89407 -0.00012 0.00003 -0.00039 -0.00036 2.89370 R2 2.07067 -0.00003 0.00001 -0.00006 -0.00004 2.07062 R3 2.07108 -0.00001 0.00002 -0.00017 -0.00015 2.07093 R4 2.06440 0.00010 -0.00008 0.00040 0.00032 2.06472 R5 2.91258 0.00029 0.00010 0.00081 0.00092 2.91350 R6 2.07365 0.00002 0.00003 -0.00005 -0.00002 2.07363 R7 2.07858 -0.00011 -0.00001 -0.00020 -0.00021 2.07837 R8 2.89050 -0.00012 -0.00000 -0.00032 -0.00032 2.89018 R9 2.88755 -0.00000 -0.00003 0.00032 0.00029 2.88784 R10 3.53477 -0.00001 0.00014 -0.00109 -0.00095 3.53382 R11 2.07553 -0.00003 0.00003 -0.00018 -0.00016 2.07537 R12 2.06623 0.00001 -0.00003 0.00008 0.00005 2.06628 R13 2.06696 0.00004 -0.00001 0.00017 0.00016 2.06712 R14 2.06573 0.00005 0.00002 0.00013 0.00015 2.06588 R15 2.07443 -0.00001 -0.00000 -0.00003 -0.00004 2.07439 R16 2.06678 0.00001 -0.00001 -0.00001 -0.00002 2.06676 A1 1.91538 -0.00001 -0.00006 0.00015 0.00009 1.91547 A2 1.95828 0.00001 0.00003 -0.00012 -0.00009 1.95819 A3 1.94009 -0.00004 0.00001 -0.00005 -0.00005 1.94004 A4 1.87462 0.00002 0.00001 0.00039 0.00040 1.87502 A5 1.88842 0.00001 0.00008 -0.00010 -0.00002 1.88839 A6 1.88453 0.00001 -0.00006 -0.00026 -0.00032 1.88421 A7 2.05091 0.00002 0.00027 -0.00035 -0.00010 2.05081 A8 1.89376 0.00106 0.00166 -0.00011 0.00155 1.89531 A9 1.91894 -0.00116 -0.00185 -0.00023 -0.00207 1.91687 A10 1.88352 0.00001 -0.00012 0.00150 0.00136 1.88488 A11 1.85266 0.00008 0.00007 -0.00054 -0.00048 1.85218 A12 1.85433 -0.00002 -0.00005 -0.00025 -0.00028 1.85405 A13 1.93097 0.00034 0.00079 -0.00090 -0.00013 1.93085 A14 1.96855 0.00020 -0.00014 0.00039 0.00025 1.96880 A15 1.89746 0.00001 0.00030 0.00063 0.00092 1.89838 A16 1.95517 -0.00133 -0.00205 0.00014 -0.00190 1.95327 A17 1.83941 0.00100 0.00140 0.00041 0.00180 1.84121 A18 1.86555 -0.00015 -0.00013 -0.00064 -0.00076 1.86479 A19 1.91082 0.00000 0.00003 -0.00032 -0.00030 1.91053 A20 1.93749 -0.00003 -0.00007 0.00020 0.00013 1.93762 A21 1.93996 -0.00001 0.00003 -0.00008 -0.00005 1.93991 A22 1.88990 0.00003 -0.00003 0.00045 0.00041 1.89031 A23 1.88941 -0.00002 0.00001 -0.00025 -0.00024 1.88917 A24 1.89494 0.00002 0.00004 0.00001 0.00004 1.89498 A25 1.94885 -0.00002 -0.00009 0.00023 0.00014 1.94898 A26 1.90596 0.00006 -0.00005 0.00053 0.00048 1.90644 A27 1.93688 -0.00003 0.00011 -0.00063 -0.00052 1.93636 A28 1.89073 -0.00001 -0.00002 0.00004 0.00002 1.89075 A29 1.88980 0.00000 0.00005 -0.00024 -0.00019 1.88961 A30 1.89016 -0.00000 0.00001 0.00007 0.00009 1.89024 D1 -3.09984 0.00059 0.00243 0.00998 0.01241 -3.08744 D2 1.04203 -0.00031 0.00106 0.00831 0.00936 1.05139 D3 -0.97913 -0.00025 0.00116 0.00879 0.00996 -0.96917 D4 -1.01721 0.00062 0.00242 0.01050 0.01292 -1.00429 D5 3.12466 -0.00029 0.00105 0.00883 0.00987 3.13453 D6 1.10350 -0.00022 0.00115 0.00931 0.01047 1.11397 D7 1.09504 0.00061 0.00236 0.01004 0.01240 1.10745 D8 -1.04627 -0.00030 0.00099 0.00837 0.00936 -1.03691 D9 -3.06743 -0.00024 0.00109 0.00886 0.00996 -3.05747 D10 -2.87980 -0.00273 -0.00000 0.00000 0.00000 -2.87980 D11 1.19800 -0.00139 0.00221 0.00023 0.00245 1.20045 D12 -0.86780 -0.00134 0.00226 0.00036 0.00263 -0.86518 D13 -0.73327 -0.00129 0.00229 0.00085 0.00314 -0.73013 D14 -2.93866 0.00005 0.00450 0.00108 0.00558 -2.93308 D15 1.27872 0.00010 0.00455 0.00121 0.00576 1.28448 D16 1.24874 -0.00128 0.00221 0.00099 0.00320 1.25194 D17 -0.95665 0.00007 0.00443 0.00122 0.00565 -0.95100 D18 -3.02245 0.00012 0.00448 0.00135 0.00583 -3.01663 D19 -1.07304 0.00040 0.00164 0.00202 0.00366 -1.06938 D20 1.01252 0.00043 0.00157 0.00249 0.00407 1.01659 D21 3.12364 0.00043 0.00159 0.00259 0.00418 3.12783 D22 1.13978 -0.00009 0.00049 0.00193 0.00243 1.14221 D23 -3.05784 -0.00007 0.00042 0.00241 0.00283 -3.05501 D24 -0.94672 -0.00006 0.00044 0.00250 0.00295 -0.94377 D25 -3.12105 -0.00035 0.00014 0.00149 0.00162 -3.11943 D26 -1.03549 -0.00033 0.00007 0.00196 0.00202 -1.03346 D27 1.07563 -0.00032 0.00009 0.00206 0.00214 1.07777 D28 -1.00718 -0.00016 0.00059 0.00499 0.00559 -1.00159 D29 1.08337 -0.00015 0.00047 0.00553 0.00601 1.08939 D30 -3.11741 -0.00013 0.00052 0.00557 0.00610 -3.11131 D31 3.08363 0.00029 0.00132 0.00578 0.00710 3.09073 D32 -1.10900 0.00031 0.00120 0.00632 0.00752 -1.10148 D33 0.97340 0.00032 0.00125 0.00636 0.00761 0.98101 D34 1.07719 -0.00012 0.00080 0.00559 0.00638 1.08358 D35 -3.11544 -0.00011 0.00068 0.00613 0.00680 -3.10864 D36 -1.03304 -0.00009 0.00073 0.00617 0.00689 -1.02614 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.026186 0.001800 NO RMS Displacement 0.005823 0.001200 NO Predicted change in Energy=-3.828461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899627 -0.516833 0.983202 2 6 0 0.470668 0.157237 0.870311 3 6 0 1.476876 -0.079301 2.014259 4 6 0 2.621945 0.932020 1.942408 5 1 0 3.158167 0.810790 0.991670 6 1 0 2.244059 1.956707 1.995356 7 1 0 3.334020 0.780620 2.758851 8 1 0 -1.489032 -0.310511 0.082840 9 1 0 -0.818777 -1.605413 1.080332 10 1 0 -1.453612 -0.141784 1.847042 11 1 0 0.320888 1.239547 0.768941 12 1 0 0.973194 -0.171169 -0.051226 13 6 0 1.989086 -1.518209 2.064456 14 1 0 1.169994 -2.234892 2.167278 15 1 0 2.529343 -1.742292 1.135533 16 1 0 2.675786 -1.659702 2.903841 17 17 0 0.622171 0.248840 3.644833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531282 0.000000 3 C 2.627219 1.541759 0.000000 4 C 3.926923 2.525406 1.529416 0.000000 5 H 4.269468 2.768486 2.159789 1.098240 0.000000 6 H 4.126212 2.765635 2.175834 1.093429 1.776543 7 H 4.770753 3.486255 2.177812 1.093870 1.776165 8 H 1.095727 2.163174 3.546892 4.679958 4.866184 9 H 1.095891 2.194017 2.910544 4.361228 4.654244 10 H 1.092603 2.178594 2.935920 4.215723 4.786186 11 H 2.149520 1.097318 2.150927 2.601242 2.878124 12 H 2.167253 1.099825 2.127996 2.812469 2.612659 13 C 3.242920 2.557087 1.528180 2.533580 2.818130 14 H 2.938894 2.809531 2.182697 3.491140 3.822443 15 H 3.644557 2.813662 2.155316 2.794918 2.633315 16 H 4.216465 3.507001 2.174030 2.764828 3.161079 17 Cl 3.160127 2.780164 1.870018 2.713684 3.712996 6 7 8 9 10 6 H 0.000000 7 H 1.775984 0.000000 8 H 4.768015 5.622582 0.000000 9 H 4.786119 5.075067 1.766636 0.000000 10 H 4.254226 4.960207 1.772606 1.770048 0.000000 11 H 2.391025 3.639962 2.479763 3.080520 2.493838 12 H 3.214258 3.791561 2.469807 2.559031 3.081181 13 C 3.484943 2.752389 4.181224 2.976609 3.714026 14 H 4.330436 3.758494 3.888257 2.352214 3.371493 15 H 3.808317 3.106084 4.393802 3.351372 4.351070 16 H 3.753684 2.531692 5.208077 3.942094 4.524691 17 Cl 2.875431 2.902047 4.178258 3.477248 2.773718 11 12 13 14 15 11 H 0.000000 12 H 1.757355 0.000000 13 C 3.473681 2.706043 0.000000 14 H 3.840320 3.036355 1.093215 0.000000 15 H 3.728677 2.509667 1.097721 1.776227 0.000000 16 H 4.302207 3.721152 1.093684 1.772224 1.776283 17 Cl 3.056636 3.736372 2.736514 2.941463 3.728069 16 17 16 H 0.000000 17 Cl 2.899816 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9327245 2.4050439 1.9015081 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5087589972 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001653 0.002696 0.001847 Rot= 1.000000 -0.000662 -0.000194 -0.000161 Ang= -0.08 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370459016 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001075894 -0.002374131 -0.001438114 2 6 -0.001038896 0.002877101 0.001505516 3 6 -0.001426264 0.001273981 0.001525209 4 6 0.001421896 -0.001763951 -0.001640498 5 1 0.000008485 0.000002399 0.000004976 6 1 0.000001587 0.000009150 -0.000005443 7 1 0.000005330 -0.000003453 0.000001070 8 1 0.000000995 0.000003173 0.000011097 9 1 0.000004168 -0.000007730 0.000014779 10 1 -0.000014089 0.000002987 0.000015872 11 1 -0.000002678 -0.000000510 -0.000008321 12 1 -0.000000662 0.000005531 0.000009233 13 6 0.000016769 0.000010936 -0.000007226 14 1 -0.000009920 -0.000012628 0.000009749 15 1 -0.000005809 -0.000005684 0.000007019 16 1 -0.000009125 -0.000000815 0.000006600 17 17 -0.000027683 -0.000016354 -0.000011517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877101 RMS 0.000820060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002506633 RMS 0.000481495 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.93D-06 DEPred=-3.83D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 1.2810D+00 1.2458D-01 Trust test= 1.03D+00 RLast= 4.15D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00251 0.00333 0.00456 0.01571 0.03787 Eigenvalues --- 0.04355 0.04967 0.05304 0.05354 0.05479 Eigenvalues --- 0.05698 0.05723 0.07020 0.07582 0.07967 Eigenvalues --- 0.11445 0.13050 0.13331 0.13775 0.14045 Eigenvalues --- 0.14933 0.15412 0.16036 0.16215 0.16752 Eigenvalues --- 0.17854 0.18086 0.20812 0.24338 0.28496 Eigenvalues --- 0.30303 0.30618 0.31734 0.33413 0.33812 Eigenvalues --- 0.33988 0.34116 0.34275 0.34359 0.34429 Eigenvalues --- 0.34647 0.34743 0.34849 0.351401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.38976740D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01539 -0.01539 Iteration 1 RMS(Cart)= 0.00034274 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89370 -0.00001 -0.00001 -0.00002 -0.00002 2.89368 R2 2.07062 -0.00001 -0.00000 -0.00003 -0.00003 2.07060 R3 2.07093 0.00001 -0.00000 0.00002 0.00002 2.07096 R4 2.06472 0.00002 0.00000 0.00007 0.00007 2.06479 R5 2.91350 -0.00002 0.00001 -0.00006 -0.00005 2.91345 R6 2.07363 0.00000 -0.00000 -0.00001 -0.00001 2.07362 R7 2.07837 -0.00001 -0.00000 -0.00004 -0.00004 2.07832 R8 2.89018 -0.00001 -0.00000 -0.00011 -0.00012 2.89006 R9 2.88784 0.00001 0.00000 0.00001 0.00001 2.88785 R10 3.53382 -0.00000 -0.00001 0.00020 0.00018 3.53401 R11 2.07537 0.00000 -0.00000 0.00002 0.00001 2.07539 R12 2.06628 0.00001 0.00000 0.00002 0.00002 2.06630 R13 2.06712 0.00000 0.00000 0.00002 0.00002 2.06713 R14 2.06588 0.00002 0.00000 0.00004 0.00004 2.06592 R15 2.07439 -0.00001 -0.00000 -0.00002 -0.00002 2.07437 R16 2.06676 -0.00000 -0.00000 -0.00000 -0.00000 2.06676 A1 1.91547 0.00001 0.00000 0.00012 0.00012 1.91559 A2 1.95819 -0.00001 -0.00000 -0.00004 -0.00004 1.95815 A3 1.94004 0.00000 -0.00000 -0.00003 -0.00003 1.94001 A4 1.87502 0.00001 0.00001 0.00009 0.00009 1.87512 A5 1.88839 -0.00001 -0.00000 -0.00005 -0.00005 1.88834 A6 1.88421 -0.00001 -0.00000 -0.00009 -0.00010 1.88411 A7 2.05081 -0.00003 -0.00000 -0.00031 -0.00031 2.05049 A8 1.89531 0.00099 0.00002 0.00008 0.00010 1.89541 A9 1.91687 -0.00099 -0.00003 0.00007 0.00004 1.91691 A10 1.88488 -0.00002 0.00002 0.00015 0.00017 1.88505 A11 1.85218 0.00004 -0.00001 0.00002 0.00001 1.85219 A12 1.85405 -0.00001 -0.00000 0.00002 0.00002 1.85406 A13 1.93085 0.00034 -0.00000 0.00010 0.00010 1.93095 A14 1.96880 0.00007 0.00000 0.00018 0.00019 1.96899 A15 1.89838 -0.00002 0.00001 -0.00035 -0.00034 1.89804 A16 1.95327 -0.00114 -0.00003 0.00008 0.00006 1.95332 A17 1.84121 0.00086 0.00003 0.00016 0.00018 1.84139 A18 1.86479 -0.00005 -0.00001 -0.00021 -0.00022 1.86457 A19 1.91053 0.00001 -0.00000 0.00004 0.00004 1.91056 A20 1.93762 0.00001 0.00000 0.00009 0.00009 1.93772 A21 1.93991 -0.00000 -0.00000 0.00002 0.00002 1.93993 A22 1.89031 -0.00001 0.00001 -0.00005 -0.00005 1.89026 A23 1.88917 -0.00001 -0.00000 -0.00012 -0.00012 1.88904 A24 1.89498 0.00000 0.00000 0.00002 0.00002 1.89500 A25 1.94898 0.00000 0.00000 -0.00003 -0.00003 1.94896 A26 1.90644 0.00001 0.00001 0.00014 0.00015 1.90659 A27 1.93636 -0.00001 -0.00001 -0.00008 -0.00009 1.93627 A28 1.89075 -0.00000 0.00000 0.00002 0.00002 1.89077 A29 1.88961 -0.00001 -0.00000 -0.00011 -0.00011 1.88949 A30 1.89024 0.00000 0.00000 0.00006 0.00006 1.89030 D1 -3.08744 0.00052 0.00019 0.00028 0.00047 -3.08697 D2 1.05139 -0.00026 0.00014 0.00024 0.00039 1.05178 D3 -0.96917 -0.00027 0.00015 0.00013 0.00028 -0.96889 D4 -1.00429 0.00053 0.00020 0.00045 0.00064 -1.00365 D5 3.13453 -0.00025 0.00015 0.00041 0.00056 3.13509 D6 1.11397 -0.00026 0.00016 0.00030 0.00046 1.11443 D7 1.10745 0.00052 0.00019 0.00028 0.00047 1.10792 D8 -1.03691 -0.00026 0.00014 0.00024 0.00039 -1.03652 D9 -3.05747 -0.00026 0.00015 0.00013 0.00029 -3.05719 D10 -2.87980 -0.00251 0.00000 0.00000 0.00000 -2.87980 D11 1.20045 -0.00132 0.00004 -0.00034 -0.00030 1.20014 D12 -0.86518 -0.00129 0.00004 0.00004 0.00008 -0.86510 D13 -0.73013 -0.00121 0.00005 0.00000 0.00005 -0.73008 D14 -2.93308 -0.00002 0.00009 -0.00034 -0.00025 -2.93333 D15 1.28448 0.00001 0.00009 0.00004 0.00013 1.28461 D16 1.25194 -0.00122 0.00005 0.00010 0.00015 1.25209 D17 -0.95100 -0.00003 0.00009 -0.00024 -0.00015 -0.95115 D18 -3.01663 0.00001 0.00009 0.00014 0.00023 -3.01639 D19 -1.06938 0.00038 0.00006 -0.00065 -0.00059 -1.06997 D20 1.01659 0.00038 0.00006 -0.00063 -0.00057 1.01603 D21 3.12783 0.00039 0.00006 -0.00053 -0.00047 3.12736 D22 1.14221 -0.00013 0.00004 -0.00025 -0.00022 1.14199 D23 -3.05501 -0.00013 0.00004 -0.00024 -0.00019 -3.05520 D24 -0.94377 -0.00013 0.00005 -0.00014 -0.00009 -0.94386 D25 -3.11943 -0.00026 0.00002 -0.00037 -0.00034 -3.11977 D26 -1.03346 -0.00026 0.00003 -0.00035 -0.00032 -1.03378 D27 1.07777 -0.00026 0.00003 -0.00025 -0.00022 1.07755 D28 -1.00159 -0.00013 0.00009 -0.00006 0.00003 -1.00156 D29 1.08939 -0.00013 0.00009 0.00005 0.00014 1.08953 D30 -3.11131 -0.00012 0.00009 0.00016 0.00025 -3.11105 D31 3.09073 0.00027 0.00011 -0.00041 -0.00030 3.09042 D32 -1.10148 0.00027 0.00012 -0.00031 -0.00019 -1.10168 D33 0.98101 0.00028 0.00012 -0.00019 -0.00008 0.98093 D34 1.08358 -0.00015 0.00010 -0.00052 -0.00042 1.08315 D35 -3.10864 -0.00014 0.00010 -0.00042 -0.00031 -3.10895 D36 -1.02614 -0.00014 0.00011 -0.00030 -0.00020 -1.02634 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-5.969685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0998 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5282 -DE/DX = 0.0 ! ! R10 R(3,17) 1.87 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0982 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7485 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1961 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1561 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4308 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.197 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9571 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.5025 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.593 -DE/DX = 0.001 ! ! A9 A(1,2,12) 109.8286 -DE/DX = -0.001 ! ! A10 A(3,2,11) 107.9959 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.1222 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.229 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6293 -DE/DX = 0.0003 ! ! A14 A(2,3,13) 112.8039 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 108.7692 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.9141 -DE/DX = -0.0011 ! ! A17 A(4,3,17) 105.4935 -DE/DX = 0.0009 ! ! A18 A(13,3,17) 106.8446 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.4652 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0175 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1488 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3068 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2412 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5744 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.6685 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2308 -DE/DX = 0.0 ! ! A27 A(3,13,16) 110.9452 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3318 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2666 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3029 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.8971 -DE/DX = 0.0005 ! ! D2 D(8,1,2,11) 60.2402 -DE/DX = -0.0003 ! ! D3 D(8,1,2,12) -55.5294 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -57.5416 -DE/DX = 0.0005 ! ! D5 D(9,1,2,11) 179.5956 -DE/DX = -0.0003 ! ! D6 D(9,1,2,12) 63.826 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 63.4521 -DE/DX = 0.0005 ! ! D8 D(10,1,2,11) -59.4107 -DE/DX = -0.0003 ! ! D9 D(10,1,2,12) -175.1803 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -165.0002 -DE/DX = -0.0025 ! ! D11 D(1,2,3,13) 68.7805 -DE/DX = -0.0013 ! ! D12 D(1,2,3,17) -49.5711 -DE/DX = -0.0013 ! ! D13 D(11,2,3,4) -41.8336 -DE/DX = -0.0012 ! ! D14 D(11,2,3,13) -168.0529 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 73.5955 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 71.7308 -DE/DX = -0.0012 ! ! D17 D(12,2,3,13) -54.4885 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -172.8401 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -61.2708 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) 58.2464 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 179.2114 -DE/DX = 0.0004 ! ! D22 D(13,3,4,5) 65.4438 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -175.039 -DE/DX = -0.0001 ! ! D24 D(13,3,4,7) -54.074 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) -178.7303 -DE/DX = -0.0003 ! ! D26 D(17,3,4,6) -59.2131 -DE/DX = -0.0003 ! ! D27 D(17,3,4,7) 61.7518 -DE/DX = -0.0003 ! ! D28 D(2,3,13,14) -57.3866 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 62.4173 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -178.2647 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 177.0857 -DE/DX = 0.0003 ! ! D32 D(4,3,13,15) -63.1104 -DE/DX = 0.0003 ! ! D33 D(4,3,13,16) 56.2076 -DE/DX = 0.0003 ! ! D34 D(17,3,13,14) 62.0843 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -178.1118 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -58.7938 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01162878 RMS(Int)= 0.00788499 Iteration 2 RMS(Cart)= 0.00010491 RMS(Int)= 0.00788476 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00788476 Iteration 1 RMS(Cart)= 0.00780824 RMS(Int)= 0.00527867 Iteration 2 RMS(Cart)= 0.00523940 RMS(Int)= 0.00583325 Iteration 3 RMS(Cart)= 0.00351364 RMS(Int)= 0.00671154 Iteration 4 RMS(Cart)= 0.00235541 RMS(Int)= 0.00745074 Iteration 5 RMS(Cart)= 0.00157857 RMS(Int)= 0.00799443 Iteration 6 RMS(Cart)= 0.00105777 RMS(Int)= 0.00837597 Iteration 7 RMS(Cart)= 0.00070870 RMS(Int)= 0.00863825 Iteration 8 RMS(Cart)= 0.00047480 RMS(Int)= 0.00881665 Iteration 9 RMS(Cart)= 0.00031807 RMS(Int)= 0.00893731 Iteration 10 RMS(Cart)= 0.00021308 RMS(Int)= 0.00901862 Iteration 11 RMS(Cart)= 0.00014274 RMS(Int)= 0.00907330 Iteration 12 RMS(Cart)= 0.00009561 RMS(Int)= 0.00911002 Iteration 13 RMS(Cart)= 0.00006405 RMS(Int)= 0.00913466 Iteration 14 RMS(Cart)= 0.00004290 RMS(Int)= 0.00915118 Iteration 15 RMS(Cart)= 0.00002874 RMS(Int)= 0.00916226 Iteration 16 RMS(Cart)= 0.00001925 RMS(Int)= 0.00916968 Iteration 17 RMS(Cart)= 0.00001290 RMS(Int)= 0.00917465 Iteration 18 RMS(Cart)= 0.00000864 RMS(Int)= 0.00917799 Iteration 19 RMS(Cart)= 0.00000579 RMS(Int)= 0.00918022 Iteration 20 RMS(Cart)= 0.00000388 RMS(Int)= 0.00918172 Iteration 21 RMS(Cart)= 0.00000260 RMS(Int)= 0.00918272 Iteration 22 RMS(Cart)= 0.00000174 RMS(Int)= 0.00918339 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00918384 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00918414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901139 -0.493772 0.995011 2 6 0 0.490839 0.128586 0.852853 3 6 0 1.492934 -0.104046 2.001170 4 6 0 2.599913 0.950036 1.948615 5 1 0 3.151507 0.854743 1.003684 6 1 0 2.183184 1.959577 2.002762 7 1 0 3.307682 0.820569 2.772583 8 1 0 -1.494306 -0.283243 0.098115 9 1 0 -0.857847 -1.582631 1.111944 10 1 0 -1.430454 -0.083092 1.858258 11 1 0 0.341868 1.210355 0.744756 12 1 0 0.996684 -0.205656 -0.064737 13 6 0 2.001686 -1.543963 2.057450 14 1 0 1.180279 -2.258742 2.155175 15 1 0 2.548596 -1.770742 1.133096 16 1 0 2.681527 -1.685572 2.902384 17 17 0 0.632195 0.233249 3.626810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531386 0.000000 3 C 2.625992 1.541734 0.000000 4 C 3.905292 2.514690 1.529461 0.000000 5 H 4.271125 2.762102 2.159888 1.098286 0.000000 6 H 4.067866 2.745697 2.176003 1.093512 1.776644 7 H 4.754097 3.478335 2.177912 1.093902 1.776109 8 H 1.095715 2.163338 3.546454 4.659179 4.868125 9 H 1.095976 2.194162 2.916010 4.366981 4.693339 10 H 1.092716 2.178765 2.926955 4.161655 4.754387 11 H 2.124087 1.097316 2.152017 2.572121 2.843866 12 H 2.192672 1.099804 2.127102 2.821268 2.628542 13 C 3.264671 2.555608 1.528187 2.567050 2.861171 14 H 2.965367 2.805477 2.182701 3.514865 3.860758 15 H 3.681086 2.814311 2.155424 2.840834 2.696928 16 H 4.230125 3.505832 2.173974 2.804062 3.206110 17 Cl 3.131460 2.779528 1.870119 2.683661 3.689712 6 7 8 9 10 6 H 0.000000 7 H 1.776080 0.000000 8 H 4.709762 5.606271 0.000000 9 H 4.752754 5.087704 1.766731 0.000000 10 H 4.153524 4.909433 1.772637 1.770164 0.000000 11 H 2.352521 3.613872 2.453674 3.061849 2.460492 12 H 3.220337 3.800558 2.497513 2.592283 3.099022 13 C 3.508664 2.794289 4.201234 3.012044 3.735426 14 H 4.338578 3.793309 3.909923 2.387345 3.411384 15 H 3.847743 3.158960 4.430451 3.411699 4.382564 16 H 3.787450 2.586438 5.221880 3.967801 4.535034 17 Cl 2.832545 2.869300 4.152163 3.441249 2.735392 11 12 13 14 15 11 H 0.000000 12 H 1.757598 0.000000 13 C 3.473388 2.702735 0.000000 14 H 3.837557 3.029336 1.093238 0.000000 15 H 3.729262 2.508531 1.097711 1.776254 0.000000 16 H 4.302994 3.719228 1.093686 1.772171 1.776318 17 Cl 3.057002 3.735373 2.738043 2.945526 3.729234 16 17 16 H 0.000000 17 Cl 2.899384 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9330644 2.4084436 1.9215402 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8968589376 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.24D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005987 -0.005809 -0.010689 Rot= 0.999999 -0.001159 -0.000403 -0.000244 Ang= -0.14 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.369210921 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001898964 -0.005931801 -0.003723863 2 6 -0.003747185 0.006346976 0.003626208 3 6 -0.005208237 0.005570502 0.002881037 4 6 0.005401133 -0.005362021 -0.003191295 5 1 0.000495314 0.000239684 -0.000216282 6 1 -0.000299744 -0.000805868 0.000018486 7 1 0.000299767 0.000026059 -0.000122937 8 1 -0.000002985 -0.000106799 -0.000118510 9 1 -0.000521180 -0.000289314 0.000124380 10 1 0.000634835 0.000124349 -0.000339632 11 1 0.002504658 0.000607141 -0.000429562 12 1 -0.002247868 -0.001433844 -0.000202268 13 6 0.002577209 0.002227430 -0.000061633 14 1 -0.000312380 0.000535746 -0.000103086 15 1 0.000070266 -0.000049157 -0.000034778 16 1 0.000121471 -0.000106181 -0.000000175 17 17 -0.001664039 -0.001592902 0.001893910 ------------------------------------------------------------------- Cartesian Forces: Max 0.006346976 RMS 0.002391694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006960935 RMS 0.001616142 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 41 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00333 0.00456 0.01573 0.03751 Eigenvalues --- 0.04374 0.04966 0.05304 0.05354 0.05477 Eigenvalues --- 0.05698 0.05723 0.07060 0.07567 0.07967 Eigenvalues --- 0.11471 0.13053 0.13335 0.13722 0.14029 Eigenvalues --- 0.14941 0.15396 0.16031 0.16209 0.16755 Eigenvalues --- 0.17848 0.18069 0.20837 0.24275 0.28503 Eigenvalues --- 0.30294 0.30621 0.31744 0.33416 0.33812 Eigenvalues --- 0.33988 0.34116 0.34275 0.34358 0.34429 Eigenvalues --- 0.34649 0.34741 0.34847 0.351431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.50032801D-04 EMin= 2.50636800D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03400685 RMS(Int)= 0.00068559 Iteration 2 RMS(Cart)= 0.00071763 RMS(Int)= 0.00010894 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00010894 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000504 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000559 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000600 Iteration 6 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89390 0.00032 0.00000 0.00007 0.00007 2.89397 R2 2.07060 0.00008 0.00000 0.00001 0.00001 2.07062 R3 2.07109 0.00028 0.00000 0.00043 0.00043 2.07152 R4 2.06493 -0.00053 0.00000 -0.00065 -0.00065 2.06428 R5 2.91346 0.00165 0.00000 0.00247 0.00247 2.91592 R6 2.07363 0.00030 0.00000 0.00035 0.00035 2.07398 R7 2.07833 -0.00043 0.00000 -0.00064 -0.00064 2.07768 R8 2.89026 0.00032 0.00000 -0.00106 -0.00106 2.88921 R9 2.88786 -0.00165 0.00000 -0.00027 -0.00027 2.88759 R10 3.53401 0.00212 0.00000 0.00362 0.00362 3.53763 R11 2.07546 0.00041 0.00000 0.00042 0.00042 2.07588 R12 2.06644 -0.00063 0.00000 -0.00035 -0.00035 2.06609 R13 2.06718 0.00010 0.00000 0.00015 0.00015 2.06733 R14 2.06592 -0.00013 0.00000 0.00085 0.00085 2.06677 R15 2.07437 0.00007 0.00000 -0.00028 -0.00028 2.07410 R16 2.06677 0.00009 0.00000 -0.00010 -0.00010 2.06666 A1 1.91559 0.00000 0.00000 -0.00037 -0.00037 1.91521 A2 1.95817 0.00094 0.00000 -0.00007 -0.00007 1.95810 A3 1.94003 -0.00089 0.00000 0.00025 0.00025 1.94028 A4 1.87508 -0.00032 0.00000 0.00132 0.00132 1.87639 A5 1.88832 0.00030 0.00000 0.00077 0.00077 1.88909 A6 1.88414 -0.00002 0.00000 -0.00184 -0.00184 1.88230 A7 2.04918 0.00144 0.00000 0.00318 0.00296 2.05214 A8 1.86125 0.00337 0.00000 0.02818 0.02817 1.88942 A9 1.95197 -0.00432 0.00000 -0.03148 -0.03140 1.92057 A10 1.88637 -0.00183 0.00000 0.00009 -0.00019 1.88618 A11 1.85106 0.00115 0.00000 0.00163 0.00144 1.85250 A12 1.85444 0.00008 0.00000 -0.00149 -0.00124 1.85320 A13 1.91862 0.00307 0.00000 0.01461 0.01430 1.93291 A14 1.96708 0.00102 0.00000 -0.00099 -0.00096 1.96612 A15 1.89766 -0.00086 0.00000 0.00355 0.00324 1.90090 A16 1.99291 -0.00618 0.00000 -0.03409 -0.03398 1.95893 A17 1.81181 0.00331 0.00000 0.02518 0.02496 1.83677 A18 1.86623 -0.00012 0.00000 -0.00521 -0.00498 1.86125 A19 1.91056 0.00070 0.00000 0.00056 0.00056 1.91113 A20 1.93771 -0.00101 0.00000 -0.00021 -0.00021 1.93750 A21 1.93996 0.00038 0.00000 0.00056 0.00056 1.94052 A22 1.89031 0.00011 0.00000 -0.00062 -0.00062 1.88968 A23 1.88898 -0.00043 0.00000 -0.00108 -0.00108 1.88790 A24 1.89498 0.00027 0.00000 0.00073 0.00073 1.89572 A25 1.94896 -0.00095 0.00000 -0.00208 -0.00208 1.94687 A26 1.90659 0.00017 0.00000 0.00078 0.00077 1.90736 A27 1.93627 0.00034 0.00000 0.00088 0.00088 1.93715 A28 1.89077 0.00028 0.00000 -0.00014 -0.00014 1.89063 A29 1.88949 0.00031 0.00000 -0.00019 -0.00019 1.88931 A30 1.89030 -0.00013 0.00000 0.00081 0.00081 1.89111 D1 -3.10504 0.00067 0.00000 0.04314 0.04315 -3.06189 D2 1.06062 -0.00055 0.00000 0.01867 0.01852 1.07913 D3 -0.95963 -0.00035 0.00000 0.02038 0.02052 -0.93911 D4 -1.02176 0.00087 0.00000 0.04450 0.04451 -0.97725 D5 -3.13929 -0.00035 0.00000 0.02002 0.01987 -3.11941 D6 1.12365 -0.00016 0.00000 0.02174 0.02187 1.14552 D7 1.08987 0.00086 0.00000 0.04226 0.04227 1.13215 D8 -1.02766 -0.00036 0.00000 0.01779 0.01764 -1.01002 D9 -3.04790 -0.00017 0.00000 0.01950 0.01964 -3.02826 D10 -2.79253 -0.00696 0.00000 0.00000 -0.00000 -2.79253 D11 1.24588 -0.00198 0.00000 0.03462 0.03471 1.28059 D12 -0.82001 -0.00189 0.00000 0.03938 0.03936 -0.78065 D13 -0.68810 -0.00298 0.00000 0.03942 0.03938 -0.64872 D14 -2.93287 0.00199 0.00000 0.07404 0.07409 -2.85879 D15 1.28442 0.00209 0.00000 0.07880 0.07874 1.36316 D16 1.29457 -0.00318 0.00000 0.03854 0.03856 1.33313 D17 -0.95021 0.00179 0.00000 0.07317 0.07326 -0.87694 D18 -3.01610 0.00189 0.00000 0.07792 0.07792 -2.93818 D19 -1.08369 0.00115 0.00000 0.02132 0.02145 -1.06224 D20 1.00235 0.00110 0.00000 0.02078 0.02091 1.02326 D21 3.11369 0.00100 0.00000 0.02195 0.02208 3.13577 D22 1.14685 0.00015 0.00000 0.00488 0.00496 1.15180 D23 -3.05030 0.00010 0.00000 0.00433 0.00441 -3.04588 D24 -0.93896 0.00000 0.00000 0.00550 0.00558 -0.93337 D25 -3.11099 -0.00099 0.00000 -0.00259 -0.00281 -3.11380 D26 -1.02495 -0.00104 0.00000 -0.00314 -0.00335 -1.02830 D27 1.08639 -0.00114 0.00000 -0.00197 -0.00218 1.08421 D28 -0.99663 0.00019 0.00000 0.01011 0.01022 -0.98641 D29 1.09445 0.00005 0.00000 0.00913 0.00925 1.10370 D30 -3.10613 0.00021 0.00000 0.01116 0.01128 -3.09485 D31 3.08104 0.00031 0.00000 0.01968 0.01966 3.10069 D32 -1.11107 0.00017 0.00000 0.01870 0.01868 -1.09238 D33 0.97154 0.00033 0.00000 0.02073 0.02071 0.99226 D34 1.08758 -0.00035 0.00000 0.01050 0.01041 1.09799 D35 -3.10452 -0.00049 0.00000 0.00953 0.00943 -3.09509 D36 -1.02192 -0.00033 0.00000 0.01156 0.01147 -1.01045 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.115223 0.001800 NO RMS Displacement 0.034016 0.001200 NO Predicted change in Energy=-4.955957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916637 -0.483653 1.000075 2 6 0 0.479570 0.128390 0.854266 3 6 0 1.482007 -0.096637 2.005550 4 6 0 2.603061 0.941897 1.958348 5 1 0 3.147529 0.850820 1.008621 6 1 0 2.200882 1.956248 2.026974 7 1 0 3.315028 0.792479 2.775401 8 1 0 -1.491544 -0.316499 0.082388 9 1 0 -0.878489 -1.565471 1.172917 10 1 0 -1.461030 -0.030716 1.831794 11 1 0 0.367107 1.210186 0.707371 12 1 0 0.966126 -0.255187 -0.054002 13 6 0 2.019567 -1.526412 2.046722 14 1 0 1.209991 -2.257920 2.121816 15 1 0 2.582980 -1.728453 1.126727 16 1 0 2.689748 -1.668570 2.899176 17 17 0 0.609252 0.195153 3.635786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531421 0.000000 3 C 2.629497 1.543039 0.000000 4 C 3.916472 2.527846 1.528902 0.000000 5 H 4.277655 2.768345 2.159978 1.098509 0.000000 6 H 4.089812 2.771141 2.175219 1.093327 1.776275 7 H 4.763117 3.488781 2.177881 1.093983 1.775661 8 H 1.095723 2.163102 3.548083 4.676385 4.872529 9 H 1.096203 2.194318 2.902188 4.361765 4.698327 10 H 1.092369 2.178716 2.948898 4.180768 4.763773 11 H 2.145406 1.097501 2.153150 2.576124 2.819688 12 H 2.169810 1.099463 2.129090 2.856942 2.666634 13 C 3.286961 2.555760 1.528045 2.537878 2.828636 14 H 2.988122 2.799049 2.181435 3.493737 3.828514 15 H 3.716570 2.818943 2.155759 2.796921 2.642975 16 H 4.244600 3.506509 2.174438 2.776186 3.182937 17 Cl 3.120270 2.785341 1.872034 2.710479 3.711434 6 7 8 9 10 6 H 0.000000 7 H 1.776464 0.000000 8 H 4.751926 5.620079 0.000000 9 H 4.755465 5.070845 1.767773 0.000000 10 H 4.170818 4.937486 1.772857 1.768882 0.000000 11 H 2.379221 3.625116 2.485147 3.077746 2.479163 12 H 3.278037 3.823672 2.462215 2.573866 3.081834 13 C 3.487432 2.754350 4.201237 3.027175 3.794450 14 H 4.330136 3.763415 3.902137 2.396172 3.489828 15 H 3.812278 3.099858 4.436891 3.465612 4.442234 16 H 3.760190 2.542254 5.219731 3.965213 4.588118 17 Cl 2.867580 2.901428 4.159539 3.373262 2.755262 11 12 13 14 15 11 H 0.000000 12 H 1.756653 0.000000 13 C 3.466043 2.671852 0.000000 14 H 3.839124 2.967254 1.093690 0.000000 15 H 3.704262 2.485730 1.097564 1.776412 0.000000 16 H 4.299524 3.699971 1.093631 1.772373 1.776672 17 Cl 3.108785 3.734260 2.734574 2.944581 3.727095 16 17 16 H 0.000000 17 Cl 2.888688 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9181509 2.4219088 1.9067736 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5988681714 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.009686 0.019072 0.005644 Rot= 0.999984 -0.005180 0.000710 -0.001993 Ang= -0.64 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.369705473 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001145478 -0.003345911 -0.001713513 2 6 -0.001217442 0.003893529 0.001627651 3 6 -0.002403371 0.001601312 0.002458304 4 6 0.002251859 -0.002199822 -0.002105790 5 1 -0.000091644 -0.000029025 -0.000015229 6 1 -0.000048632 -0.000059365 0.000037179 7 1 -0.000053483 0.000017418 0.000000746 8 1 0.000002817 -0.000026773 -0.000070039 9 1 -0.000015959 0.000079134 -0.000052412 10 1 0.000073049 0.000007100 -0.000102682 11 1 0.000154613 -0.000001611 -0.000011278 12 1 -0.000134312 -0.000093860 -0.000093145 13 6 -0.000031574 0.000017796 0.000077340 14 1 0.000044745 0.000082500 -0.000084977 15 1 0.000039215 0.000026220 -0.000053408 16 1 0.000048865 0.000000032 -0.000028419 17 17 0.000235776 0.000031326 0.000129672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003893529 RMS 0.001117400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003346796 RMS 0.000650786 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 41 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.95D-04 DEPred=-4.96D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.2810D+00 6.2947D-01 Trust test= 9.98D-01 RLast= 2.10D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00333 0.00456 0.01553 0.03782 Eigenvalues --- 0.04358 0.04979 0.05304 0.05358 0.05478 Eigenvalues --- 0.05697 0.05718 0.07137 0.07522 0.07964 Eigenvalues --- 0.11425 0.13053 0.13332 0.13835 0.14050 Eigenvalues --- 0.14843 0.15349 0.16057 0.16235 0.16732 Eigenvalues --- 0.17879 0.18300 0.20756 0.24333 0.28310 Eigenvalues --- 0.30301 0.30558 0.31668 0.33418 0.33816 Eigenvalues --- 0.33988 0.34109 0.34275 0.34360 0.34429 Eigenvalues --- 0.34643 0.34746 0.34859 0.351011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.09593403D-06 EMin= 2.53081288D-03 Quartic linear search produced a step of 0.04706. Iteration 1 RMS(Cart)= 0.00445193 RMS(Int)= 0.00001466 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89397 0.00003 0.00000 -0.00004 -0.00003 2.89393 R2 2.07062 0.00005 0.00000 0.00015 0.00016 2.07077 R3 2.07152 -0.00009 0.00002 -0.00033 -0.00031 2.07121 R4 2.06428 -0.00011 -0.00003 -0.00029 -0.00032 2.06396 R5 2.91592 0.00038 0.00012 0.00103 0.00115 2.91707 R6 2.07398 -0.00002 0.00002 -0.00004 -0.00002 2.07395 R7 2.07768 0.00005 -0.00003 0.00036 0.00033 2.07801 R8 2.88921 0.00003 -0.00005 0.00080 0.00075 2.88996 R9 2.88759 -0.00008 -0.00001 0.00002 0.00001 2.88760 R10 3.53763 0.00001 0.00017 -0.00218 -0.00201 3.53563 R11 2.07588 -0.00003 0.00002 -0.00027 -0.00025 2.07563 R12 2.06609 -0.00003 -0.00002 -0.00007 -0.00009 2.06600 R13 2.06733 -0.00004 0.00001 -0.00014 -0.00013 2.06720 R14 2.06677 -0.00009 0.00004 -0.00022 -0.00018 2.06659 R15 2.07410 0.00006 -0.00001 0.00019 0.00018 2.07427 R16 2.06666 0.00001 -0.00000 -0.00001 -0.00001 2.06665 A1 1.91521 -0.00003 -0.00002 -0.00059 -0.00060 1.91461 A2 1.95810 0.00003 -0.00000 0.00001 0.00001 1.95811 A3 1.94028 -0.00005 0.00001 0.00023 0.00025 1.94053 A4 1.87639 -0.00002 0.00006 -0.00028 -0.00021 1.87618 A5 1.88909 0.00003 0.00004 0.00018 0.00022 1.88930 A6 1.88230 0.00004 -0.00009 0.00045 0.00036 1.88266 A7 2.05214 0.00044 0.00014 0.00195 0.00208 2.05422 A8 1.88942 0.00128 0.00133 0.00011 0.00143 1.89085 A9 1.92057 -0.00158 -0.00148 -0.00098 -0.00245 1.91812 A10 1.88618 -0.00027 -0.00001 -0.00051 -0.00054 1.88564 A11 1.85250 0.00003 0.00007 -0.00029 -0.00023 1.85227 A12 1.85320 0.00004 -0.00006 -0.00051 -0.00055 1.85264 A13 1.93291 0.00049 0.00067 -0.00114 -0.00048 1.93243 A14 1.96612 -0.00008 -0.00005 -0.00173 -0.00178 1.96434 A15 1.90090 0.00026 0.00015 0.00333 0.00347 1.90437 A16 1.95893 -0.00149 -0.00160 -0.00018 -0.00178 1.95715 A17 1.83677 0.00095 0.00117 -0.00137 -0.00020 1.83657 A18 1.86125 -0.00002 -0.00023 0.00139 0.00117 1.86242 A19 1.91113 -0.00009 0.00003 -0.00061 -0.00058 1.91055 A20 1.93750 -0.00009 -0.00001 -0.00080 -0.00081 1.93669 A21 1.94052 0.00002 0.00003 -0.00014 -0.00012 1.94041 A22 1.88968 0.00008 -0.00003 0.00049 0.00046 1.89015 A23 1.88790 0.00007 -0.00005 0.00119 0.00114 1.88904 A24 1.89572 0.00002 0.00003 -0.00006 -0.00003 1.89569 A25 1.94687 -0.00003 -0.00010 0.00027 0.00017 1.94704 A26 1.90736 -0.00007 0.00004 -0.00091 -0.00087 1.90649 A27 1.93715 0.00005 0.00004 0.00060 0.00064 1.93779 A28 1.89063 0.00002 -0.00001 -0.00040 -0.00041 1.89022 A29 1.88931 0.00004 -0.00001 0.00075 0.00074 1.89005 A30 1.89111 -0.00001 0.00004 -0.00032 -0.00029 1.89083 D1 -3.06189 0.00068 0.00203 0.00442 0.00645 -3.05544 D2 1.07913 -0.00035 0.00087 0.00360 0.00446 1.08359 D3 -0.93911 -0.00027 0.00097 0.00467 0.00564 -0.93347 D4 -0.97725 0.00065 0.00209 0.00369 0.00578 -0.97147 D5 -3.11941 -0.00038 0.00094 0.00286 0.00379 -3.11562 D6 1.14552 -0.00030 0.00103 0.00394 0.00497 1.15050 D7 1.13215 0.00069 0.00199 0.00443 0.00642 1.13857 D8 -1.01002 -0.00034 0.00083 0.00361 0.00443 -1.00559 D9 -3.02826 -0.00027 0.00092 0.00468 0.00561 -3.02265 D10 -2.79253 -0.00335 -0.00000 0.00000 0.00000 -2.79253 D11 1.28059 -0.00168 0.00163 0.00251 0.00415 1.28473 D12 -0.78065 -0.00177 0.00185 -0.00035 0.00150 -0.77915 D13 -0.64872 -0.00153 0.00185 0.00113 0.00299 -0.64573 D14 -2.85879 0.00014 0.00349 0.00365 0.00713 -2.85165 D15 1.36316 0.00005 0.00371 0.00079 0.00449 1.36765 D16 1.33313 -0.00159 0.00181 0.00018 0.00199 1.33512 D17 -0.87694 0.00008 0.00345 0.00269 0.00614 -0.87080 D18 -2.93818 -0.00001 0.00367 -0.00017 0.00350 -2.93468 D19 -1.06224 0.00069 0.00101 0.00506 0.00608 -1.05616 D20 1.02326 0.00067 0.00098 0.00478 0.00577 1.02904 D21 3.13577 0.00065 0.00104 0.00407 0.00511 3.14088 D22 1.15180 -0.00019 0.00023 0.00171 0.00194 1.15375 D23 -3.04588 -0.00021 0.00021 0.00143 0.00164 -3.04424 D24 -0.93337 -0.00023 0.00026 0.00071 0.00098 -0.93240 D25 -3.11380 -0.00041 -0.00013 0.00248 0.00233 -3.11146 D26 -1.02830 -0.00043 -0.00016 0.00220 0.00203 -1.02627 D27 1.08421 -0.00045 -0.00010 0.00148 0.00137 1.08558 D28 -0.98641 -0.00024 0.00048 0.00133 0.00182 -0.98459 D29 1.10370 -0.00028 0.00044 0.00040 0.00084 1.10454 D30 -3.09485 -0.00031 0.00053 -0.00021 0.00032 -3.09452 D31 3.10069 0.00037 0.00093 0.00441 0.00533 3.10603 D32 -1.09238 0.00033 0.00088 0.00348 0.00435 -1.08803 D33 0.99226 0.00030 0.00097 0.00286 0.00384 0.99609 D34 1.09799 0.00001 0.00049 0.00532 0.00581 1.10380 D35 -3.09509 -0.00003 0.00044 0.00439 0.00483 -3.09026 D36 -1.01045 -0.00006 0.00054 0.00378 0.00431 -1.00614 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.013150 0.001800 NO RMS Displacement 0.004452 0.001200 NO Predicted change in Energy=-4.976888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918570 -0.482650 0.999439 2 6 0 0.478830 0.127152 0.855873 3 6 0 1.481175 -0.096595 2.008301 4 6 0 2.602822 0.941789 1.959083 5 1 0 3.142887 0.852368 1.006841 6 1 0 2.200597 1.955798 2.031647 7 1 0 3.317426 0.790490 2.773390 8 1 0 -1.488603 -0.321014 0.077633 9 1 0 -0.882227 -1.563232 1.179223 10 1 0 -1.466508 -0.023757 1.825323 11 1 0 0.369765 1.208807 0.705508 12 1 0 0.964889 -0.260258 -0.051242 13 6 0 2.020791 -1.525688 2.046359 14 1 0 1.212347 -2.258697 2.117529 15 1 0 2.585489 -1.723598 1.126141 16 1 0 2.690644 -1.669626 2.898764 17 17 0 0.613392 0.194366 3.640119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531403 0.000000 3 C 2.631657 1.543648 0.000000 4 C 3.917927 2.528250 1.529299 0.000000 5 H 4.275250 2.765128 2.159801 1.098376 0.000000 6 H 4.091539 2.773243 2.174955 1.093282 1.776428 7 H 4.765653 3.489200 2.178095 1.093913 1.776229 8 H 1.095805 2.162706 3.549284 4.676995 4.867335 9 H 1.096039 2.194181 2.902424 4.362210 4.697486 10 H 1.092201 2.178748 2.954254 4.184450 4.762775 11 H 2.146445 1.097488 2.153271 2.574741 2.812126 12 H 2.168134 1.099636 2.129567 2.858172 2.664799 13 C 3.289957 2.554757 1.528051 2.536695 2.827516 14 H 2.990866 2.796802 2.181487 3.493084 3.826139 15 H 3.719467 2.817150 2.155192 2.792558 2.638281 16 H 4.247679 3.506272 2.174895 2.776726 3.185020 17 Cl 3.127052 2.788306 1.870973 2.709679 3.710184 6 7 8 9 10 6 H 0.000000 7 H 1.776354 0.000000 8 H 4.755233 5.621428 0.000000 9 H 4.755418 5.071337 1.767568 0.000000 10 H 4.172393 4.944477 1.772927 1.768845 0.000000 11 H 2.380880 3.624890 2.487591 3.078325 2.478931 12 H 3.282729 3.823225 2.457625 2.573640 3.080442 13 C 3.486157 2.752184 4.200353 3.029992 3.803407 14 H 4.329663 3.762851 3.900118 2.398193 3.500943 15 H 3.808680 3.093509 4.434505 3.471828 4.449381 16 H 3.759753 2.541800 5.219544 3.966554 4.598160 17 Cl 2.865143 2.901445 4.168370 3.373728 2.768943 11 12 13 14 15 11 H 0.000000 12 H 1.756415 0.000000 13 C 3.464279 2.667616 0.000000 14 H 3.837620 2.959487 1.093595 0.000000 15 H 3.699373 2.480714 1.097658 1.776148 0.000000 16 H 4.299096 3.696902 1.093625 1.772764 1.776559 17 Cl 3.114545 3.735824 2.734855 2.948652 3.726640 16 17 16 H 0.000000 17 Cl 2.887742 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9198444 2.4176737 1.9038852 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5205552765 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001696 0.001528 0.004591 Rot= 1.000000 -0.000232 -0.000424 -0.000004 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369708820 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001253298 -0.003157020 -0.001587510 2 6 -0.000984910 0.003902627 0.001560616 3 6 -0.001984689 0.001459440 0.002035453 4 6 0.001865923 -0.002200479 -0.002114082 5 1 0.000017190 0.000007820 -0.000013906 6 1 0.000001955 0.000014076 -0.000002498 7 1 -0.000000163 0.000003912 -0.000006888 8 1 -0.000013079 0.000007001 0.000016275 9 1 0.000006609 -0.000010899 -0.000007643 10 1 -0.000008850 0.000028290 0.000072033 11 1 -0.000019909 -0.000003549 -0.000002719 12 1 -0.000011513 0.000009257 0.000063796 13 6 0.000009584 -0.000029635 0.000021879 14 1 -0.000010043 0.000012790 0.000002292 15 1 0.000006070 0.000005507 0.000007168 16 1 0.000002984 -0.000002672 0.000003547 17 17 -0.000130456 -0.000046466 -0.000047813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902627 RMS 0.001045387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003150400 RMS 0.000607337 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 41 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.35D-06 DEPred=-4.98D-06 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 1.2810D+00 8.0120D-02 Trust test= 6.73D-01 RLast= 2.67D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00265 0.00325 0.00456 0.01461 0.03793 Eigenvalues --- 0.04415 0.05010 0.05308 0.05354 0.05475 Eigenvalues --- 0.05699 0.05722 0.07161 0.07876 0.08040 Eigenvalues --- 0.11333 0.13051 0.13338 0.13925 0.14213 Eigenvalues --- 0.15154 0.15337 0.16150 0.16223 0.16691 Eigenvalues --- 0.17879 0.19184 0.21274 0.24657 0.28864 Eigenvalues --- 0.30305 0.30796 0.32797 0.33565 0.33813 Eigenvalues --- 0.34004 0.34261 0.34287 0.34428 0.34478 Eigenvalues --- 0.34692 0.34732 0.34872 0.355141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.33884180D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81937 0.18063 Iteration 1 RMS(Cart)= 0.00126380 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89393 -0.00002 0.00001 0.00002 0.00003 2.89396 R2 2.07077 -0.00001 -0.00003 0.00003 0.00000 2.07077 R3 2.07121 0.00001 0.00006 -0.00004 0.00002 2.07123 R4 2.06396 0.00007 0.00006 0.00007 0.00012 2.06408 R5 2.91707 -0.00012 -0.00021 0.00014 -0.00007 2.91700 R6 2.07395 -0.00000 0.00000 -0.00004 -0.00004 2.07391 R7 2.07801 -0.00006 -0.00006 -0.00013 -0.00019 2.07782 R8 2.88996 -0.00003 -0.00014 -0.00005 -0.00018 2.88977 R9 2.88760 0.00002 -0.00000 0.00001 0.00001 2.88760 R10 3.53563 0.00001 0.00036 -0.00009 0.00028 3.53590 R11 2.07563 0.00002 0.00005 0.00002 0.00006 2.07569 R12 2.06600 0.00001 0.00002 0.00004 0.00005 2.06606 R13 2.06720 -0.00001 0.00002 -0.00005 -0.00002 2.06717 R14 2.06659 -0.00000 0.00003 -0.00007 -0.00003 2.06656 R15 2.07427 -0.00000 -0.00003 0.00002 -0.00001 2.07426 R16 2.06665 0.00000 0.00000 0.00001 0.00001 2.06666 A1 1.91461 0.00003 0.00011 0.00019 0.00030 1.91491 A2 1.95811 -0.00001 -0.00000 -0.00014 -0.00014 1.95797 A3 1.94053 -0.00004 -0.00004 -0.00015 -0.00019 1.94034 A4 1.87618 -0.00000 0.00004 -0.00005 -0.00001 1.87617 A5 1.88930 0.00001 -0.00004 0.00004 -0.00000 1.88930 A6 1.88266 0.00001 -0.00006 0.00012 0.00005 1.88271 A7 2.05422 -0.00029 -0.00038 -0.00069 -0.00107 2.05315 A8 1.89085 0.00130 -0.00026 0.00049 0.00023 1.89108 A9 1.91812 -0.00115 0.00044 -0.00026 0.00018 1.91831 A10 1.88564 0.00006 0.00010 0.00006 0.00016 1.88580 A11 1.85227 0.00013 0.00004 0.00025 0.00029 1.85256 A12 1.85264 -0.00004 0.00010 0.00024 0.00034 1.85298 A13 1.93243 0.00042 0.00009 -0.00011 -0.00002 1.93241 A14 1.96434 0.00014 0.00032 0.00014 0.00046 1.96480 A15 1.90437 -0.00011 -0.00063 -0.00022 -0.00085 1.90352 A16 1.95715 -0.00147 0.00032 -0.00036 -0.00003 1.95712 A17 1.83657 0.00116 0.00004 0.00061 0.00065 1.83722 A18 1.86242 -0.00006 -0.00021 -0.00003 -0.00025 1.86218 A19 1.91055 0.00002 0.00011 -0.00011 -0.00001 1.91054 A20 1.93669 0.00001 0.00015 -0.00010 0.00005 1.93674 A21 1.94041 0.00000 0.00002 0.00013 0.00016 1.94056 A22 1.89015 -0.00001 -0.00008 -0.00009 -0.00017 1.88998 A23 1.88904 -0.00001 -0.00021 0.00019 -0.00002 1.88902 A24 1.89569 -0.00001 0.00000 -0.00002 -0.00001 1.89568 A25 1.94704 -0.00002 -0.00003 -0.00004 -0.00007 1.94697 A26 1.90649 0.00000 0.00016 -0.00012 0.00003 1.90652 A27 1.93779 0.00001 -0.00012 0.00003 -0.00008 1.93770 A28 1.89022 0.00001 0.00007 0.00007 0.00014 1.89037 A29 1.89005 0.00001 -0.00013 0.00014 0.00001 1.89005 A30 1.89083 -0.00000 0.00005 -0.00008 -0.00003 1.89080 D1 -3.05544 0.00064 -0.00117 -0.00133 -0.00250 -3.05793 D2 1.08359 -0.00031 -0.00081 -0.00131 -0.00212 1.08148 D3 -0.93347 -0.00037 -0.00102 -0.00173 -0.00275 -0.93622 D4 -0.97147 0.00065 -0.00104 -0.00136 -0.00240 -0.97387 D5 -3.11562 -0.00030 -0.00068 -0.00133 -0.00202 -3.11764 D6 1.15050 -0.00035 -0.00090 -0.00175 -0.00265 1.14785 D7 1.13857 0.00064 -0.00116 -0.00141 -0.00257 1.13600 D8 -1.00559 -0.00032 -0.00080 -0.00139 -0.00219 -1.00777 D9 -3.02265 -0.00037 -0.00101 -0.00180 -0.00282 -3.02547 D10 -2.79253 -0.00315 -0.00000 0.00000 -0.00000 -2.79253 D11 1.28473 -0.00163 -0.00075 0.00045 -0.00030 1.28444 D12 -0.77915 -0.00157 -0.00027 0.00055 0.00028 -0.77886 D13 -0.64573 -0.00157 -0.00054 0.00020 -0.00034 -0.64607 D14 -2.85165 -0.00005 -0.00129 0.00065 -0.00064 -2.85229 D15 1.36765 0.00001 -0.00081 0.00075 -0.00006 1.36759 D16 1.33512 -0.00153 -0.00036 0.00062 0.00026 1.33538 D17 -0.87080 -0.00002 -0.00111 0.00107 -0.00004 -0.87084 D18 -2.93468 0.00005 -0.00063 0.00117 0.00054 -2.93414 D19 -1.05616 0.00046 -0.00110 0.00091 -0.00019 -1.05635 D20 1.02904 0.00046 -0.00104 0.00066 -0.00038 1.02866 D21 3.14088 0.00046 -0.00092 0.00066 -0.00026 3.14062 D22 1.15375 -0.00016 -0.00035 0.00073 0.00038 1.15413 D23 -3.04424 -0.00016 -0.00030 0.00049 0.00019 -3.04405 D24 -0.93240 -0.00016 -0.00018 0.00049 0.00031 -0.93209 D25 -3.11146 -0.00029 -0.00042 0.00087 0.00045 -3.11102 D26 -1.02627 -0.00029 -0.00037 0.00063 0.00026 -1.02600 D27 1.08558 -0.00029 -0.00025 0.00063 0.00038 1.08596 D28 -0.98459 -0.00014 -0.00033 0.00092 0.00059 -0.98400 D29 1.10454 -0.00013 -0.00015 0.00090 0.00075 1.10529 D30 -3.09452 -0.00013 -0.00006 0.00075 0.00069 -3.09384 D31 3.10603 0.00036 -0.00096 0.00124 0.00028 3.10630 D32 -1.08803 0.00037 -0.00079 0.00122 0.00044 -1.08759 D33 0.99609 0.00037 -0.00069 0.00106 0.00037 0.99646 D34 1.10380 -0.00023 -0.00105 0.00071 -0.00034 1.10346 D35 -3.09026 -0.00023 -0.00087 0.00069 -0.00018 -3.09044 D36 -1.00614 -0.00022 -0.00078 0.00053 -0.00025 -1.00638 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004497 0.001800 NO RMS Displacement 0.001264 0.001200 NO Predicted change in Energy=-6.569844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918047 -0.482739 0.999834 2 6 0 0.479072 0.127486 0.855169 3 6 0 1.481111 -0.096520 2.007763 4 6 0 2.602841 0.941648 1.958872 5 1 0 3.143226 0.852098 1.006785 6 1 0 2.200746 1.955766 2.031058 7 1 0 3.317197 0.790473 2.773404 8 1 0 -1.489891 -0.319433 0.079447 9 1 0 -0.881151 -1.563672 1.177450 10 1 0 -1.464480 -0.025475 1.827703 11 1 0 0.369825 1.209128 0.704998 12 1 0 0.964859 -0.260035 -0.051925 13 6 0 2.020581 -1.525651 2.046610 14 1 0 1.211979 -2.258509 2.117260 15 1 0 2.586188 -1.723799 1.127008 16 1 0 2.689612 -1.669389 2.899699 17 17 0 0.611480 0.194280 3.638794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531419 0.000000 3 C 2.630789 1.543611 0.000000 4 C 3.917306 2.528125 1.529203 0.000000 5 H 4.275018 2.765098 2.159736 1.098410 0.000000 6 H 4.091039 2.772992 2.174924 1.093310 1.776369 7 H 4.764862 3.489145 2.178112 1.093901 1.776234 8 H 1.095805 2.162937 3.548937 4.676861 4.868082 9 H 1.096049 2.194103 2.902110 4.361818 4.696880 10 H 1.092266 2.178672 2.951945 4.182778 4.761827 11 H 2.146615 1.097468 2.153340 2.574900 2.812526 12 H 2.168209 1.099537 2.129688 2.858379 2.665144 13 C 3.289216 2.555121 1.528055 2.536589 2.827588 14 H 2.989817 2.796962 2.181426 3.492934 3.826061 15 H 3.719686 2.817994 2.155217 2.792290 2.638179 16 H 4.246508 3.506473 2.174843 2.776725 3.185402 17 Cl 3.124407 2.787573 1.871119 2.710391 3.710786 6 7 8 9 10 6 H 0.000000 7 H 1.776358 0.000000 8 H 4.754589 5.621156 0.000000 9 H 4.755332 5.071015 1.767571 0.000000 10 H 4.171396 4.942121 1.772980 1.768940 0.000000 11 H 2.380793 3.624994 2.487239 3.078404 2.479795 12 H 3.282683 3.823552 2.458981 2.572662 3.080537 13 C 3.486110 2.752067 4.200965 3.029346 3.800539 14 H 4.329573 3.762813 3.900359 2.397339 3.497673 15 H 3.808552 3.092986 4.436671 3.471401 4.447829 16 H 3.759691 2.541798 5.219622 3.965812 4.594356 17 Cl 2.865905 2.902628 4.165167 3.372915 2.763685 11 12 13 14 15 11 H 0.000000 12 H 1.756542 0.000000 13 C 3.464669 2.668367 0.000000 14 H 3.837735 2.959785 1.093577 0.000000 15 H 3.700327 2.482175 1.097653 1.776222 0.000000 16 H 4.299301 3.697720 1.093629 1.772759 1.776539 17 Cl 3.113756 3.735330 2.734735 2.948192 3.726602 16 17 16 H 0.000000 17 Cl 2.887586 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9189780 2.4195377 1.9047367 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5484422578 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000514 -0.000394 -0.001493 Rot= 1.000000 0.000039 0.000176 -0.000017 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369709475 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001190736 -0.003114584 -0.001636748 2 6 -0.001051118 0.003789930 0.001648373 3 6 -0.002025214 0.001468902 0.002052646 4 6 0.001872959 -0.002132952 -0.002081703 5 1 0.000002871 -0.000006944 0.000005501 6 1 0.000004774 -0.000000355 0.000005074 7 1 0.000005205 0.000000435 0.000002988 8 1 0.000001780 0.000002155 0.000001606 9 1 0.000000238 -0.000001416 -0.000001748 10 1 -0.000000526 0.000001207 0.000002966 11 1 -0.000013870 -0.000001629 -0.000003831 12 1 0.000009424 0.000003589 0.000006327 13 6 -0.000001412 -0.000011057 -0.000001463 14 1 -0.000005700 -0.000001547 -0.000003894 15 1 0.000000867 -0.000000721 -0.000001784 16 1 0.000000897 -0.000000132 -0.000000823 17 17 0.000008090 0.000005119 0.000006515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789930 RMS 0.001037033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003149659 RMS 0.000604683 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 41 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.55D-07 DEPred=-6.57D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 7.85D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00256 0.00322 0.00456 0.01524 0.03755 Eigenvalues --- 0.04404 0.05005 0.05303 0.05354 0.05471 Eigenvalues --- 0.05698 0.05726 0.07201 0.07881 0.08057 Eigenvalues --- 0.11617 0.13060 0.13311 0.14007 0.14202 Eigenvalues --- 0.15132 0.15361 0.16133 0.16199 0.16701 Eigenvalues --- 0.17857 0.19620 0.21701 0.24383 0.28702 Eigenvalues --- 0.30297 0.30700 0.32604 0.33540 0.33816 Eigenvalues --- 0.34002 0.34238 0.34291 0.34396 0.34429 Eigenvalues --- 0.34667 0.34726 0.34847 0.352141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.47114900D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11813 -0.12991 0.01177 Iteration 1 RMS(Cart)= 0.00016162 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89396 -0.00000 0.00000 -0.00000 0.00000 2.89397 R2 2.07077 -0.00000 -0.00000 -0.00000 -0.00001 2.07076 R3 2.07123 0.00000 0.00001 0.00000 0.00001 2.07124 R4 2.06408 0.00000 0.00002 -0.00001 0.00001 2.06409 R5 2.91700 -0.00000 -0.00002 0.00002 -0.00000 2.91700 R6 2.07391 0.00000 -0.00000 0.00001 0.00000 2.07392 R7 2.07782 -0.00000 -0.00003 0.00002 -0.00001 2.07782 R8 2.88977 -0.00000 -0.00003 0.00003 0.00000 2.88978 R9 2.88760 0.00001 0.00000 0.00004 0.00004 2.88764 R10 3.53590 0.00000 0.00006 -0.00008 -0.00003 3.53588 R11 2.07569 -0.00000 0.00001 -0.00002 -0.00001 2.07569 R12 2.06606 -0.00000 0.00001 -0.00001 -0.00001 2.06605 R13 2.06717 0.00001 -0.00000 0.00002 0.00002 2.06719 R14 2.06656 0.00000 -0.00000 0.00001 0.00001 2.06657 R15 2.07426 0.00000 -0.00000 0.00001 0.00001 2.07427 R16 2.06666 -0.00000 0.00000 -0.00000 -0.00000 2.06666 A1 1.91491 -0.00000 0.00004 -0.00005 -0.00001 1.91489 A2 1.95797 0.00000 -0.00002 0.00004 0.00002 1.95799 A3 1.94034 -0.00000 -0.00003 0.00001 -0.00001 1.94032 A4 1.87617 0.00000 0.00000 -0.00000 -0.00000 1.87617 A5 1.88930 0.00000 -0.00000 -0.00000 -0.00001 1.88930 A6 1.88271 0.00000 0.00000 0.00001 0.00001 1.88272 A7 2.05315 0.00002 -0.00015 0.00011 -0.00004 2.05311 A8 1.89108 0.00122 0.00001 -0.00013 -0.00012 1.89096 A9 1.91831 -0.00125 0.00005 0.00007 0.00012 1.91843 A10 1.88580 -0.00004 0.00002 0.00004 0.00006 1.88586 A11 1.85256 0.00003 0.00004 -0.00007 -0.00003 1.85253 A12 1.85298 -0.00001 0.00005 -0.00003 0.00001 1.85299 A13 1.93241 0.00044 0.00000 -0.00006 -0.00006 1.93236 A14 1.96480 0.00004 0.00008 -0.00019 -0.00011 1.96469 A15 1.90352 0.00002 -0.00014 0.00024 0.00010 1.90362 A16 1.95712 -0.00141 0.00002 0.00006 0.00008 1.95720 A17 1.83722 0.00105 0.00008 -0.00011 -0.00003 1.83719 A18 1.86218 -0.00005 -0.00004 0.00008 0.00004 1.86221 A19 1.91054 -0.00000 0.00001 -0.00002 -0.00001 1.91053 A20 1.93674 0.00001 0.00001 0.00002 0.00004 1.93678 A21 1.94056 0.00000 0.00002 -0.00002 -0.00000 1.94056 A22 1.88998 0.00000 -0.00003 0.00008 0.00005 1.89003 A23 1.88902 -0.00000 -0.00002 -0.00003 -0.00005 1.88897 A24 1.89568 -0.00000 -0.00000 -0.00003 -0.00003 1.89564 A25 1.94697 -0.00000 -0.00001 -0.00002 -0.00003 1.94694 A26 1.90652 -0.00000 0.00001 -0.00004 -0.00002 1.90650 A27 1.93770 0.00000 -0.00002 0.00005 0.00003 1.93774 A28 1.89037 -0.00000 0.00002 -0.00003 -0.00001 1.89036 A29 1.89005 0.00000 -0.00001 0.00004 0.00003 1.89009 A30 1.89080 -0.00000 -0.00000 -0.00001 -0.00001 1.89079 D1 -3.05793 0.00066 -0.00037 -0.00008 -0.00045 -3.05839 D2 1.08148 -0.00033 -0.00030 -0.00011 -0.00041 1.08107 D3 -0.93622 -0.00033 -0.00039 -0.00003 -0.00042 -0.93664 D4 -0.97387 0.00066 -0.00035 -0.00010 -0.00045 -0.97432 D5 -3.11764 -0.00033 -0.00028 -0.00012 -0.00041 -3.11805 D6 1.14785 -0.00033 -0.00037 -0.00005 -0.00042 1.14743 D7 1.13600 0.00066 -0.00038 -0.00005 -0.00043 1.13557 D8 -1.00777 -0.00033 -0.00031 -0.00008 -0.00038 -1.00816 D9 -3.02547 -0.00033 -0.00040 -0.00000 -0.00040 -3.02587 D10 -2.79253 -0.00315 -0.00000 0.00000 -0.00000 -2.79253 D11 1.28444 -0.00165 -0.00008 0.00011 0.00003 1.28446 D12 -0.77886 -0.00163 0.00002 -0.00003 -0.00001 -0.77888 D13 -0.64607 -0.00153 -0.00008 -0.00006 -0.00013 -0.64621 D14 -2.85229 -0.00002 -0.00016 0.00005 -0.00011 -2.85240 D15 1.36759 -0.00000 -0.00006 -0.00009 -0.00015 1.36744 D16 1.33538 -0.00153 0.00001 -0.00012 -0.00011 1.33527 D17 -0.87084 -0.00003 -0.00008 -0.00000 -0.00008 -0.87092 D18 -2.93414 -0.00001 0.00002 -0.00014 -0.00012 -2.93426 D19 -1.05635 0.00051 -0.00009 0.00006 -0.00004 -1.05639 D20 1.02866 0.00052 -0.00011 0.00016 0.00004 1.02870 D21 3.14062 0.00052 -0.00009 0.00012 0.00003 3.14065 D22 1.15413 -0.00019 0.00002 -0.00019 -0.00017 1.15396 D23 -3.04405 -0.00018 0.00000 -0.00009 -0.00009 -3.04414 D24 -0.93209 -0.00018 0.00003 -0.00013 -0.00011 -0.93219 D25 -3.11102 -0.00034 0.00003 -0.00013 -0.00011 -3.11112 D26 -1.02600 -0.00033 0.00001 -0.00003 -0.00003 -1.02603 D27 1.08596 -0.00033 0.00003 -0.00007 -0.00004 1.08591 D28 -0.98400 -0.00018 0.00005 -0.00007 -0.00003 -0.98402 D29 1.10529 -0.00018 0.00008 -0.00015 -0.00007 1.10522 D30 -3.09384 -0.00018 0.00008 -0.00015 -0.00007 -3.09391 D31 3.10630 0.00034 -0.00003 0.00011 0.00008 3.10638 D32 -1.08759 0.00034 0.00000 0.00003 0.00003 -1.08756 D33 0.99646 0.00034 -0.00000 0.00003 0.00003 0.99649 D34 1.10346 -0.00015 -0.00011 0.00016 0.00006 1.10351 D35 -3.09044 -0.00016 -0.00008 0.00009 0.00001 -3.09043 D36 -1.00638 -0.00016 -0.00008 0.00009 0.00001 -1.00637 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.369197D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,9) 1.096 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5436 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5281 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8711 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0984 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0936 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.716 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1834 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.173 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4966 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.2491 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.8713 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6367 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.3509 -DE/DX = 0.0012 ! ! A9 A(1,2,12) 109.911 -DE/DX = -0.0012 ! ! A10 A(3,2,11) 108.0482 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.144 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1679 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7191 -DE/DX = 0.0004 ! ! A14 A(2,3,13) 112.5746 -DE/DX = 0.0 ! ! A15 A(2,3,17) 109.0638 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.1347 -DE/DX = -0.0014 ! ! A17 A(4,3,17) 105.2649 -DE/DX = 0.001 ! ! A18 A(13,3,17) 106.6949 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.4658 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.967 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1861 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2876 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2328 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6143 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.553 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2356 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.0223 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.31 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2922 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3346 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.2067 -DE/DX = 0.0007 ! ! D2 D(8,1,2,11) 61.9641 -DE/DX = -0.0003 ! ! D3 D(8,1,2,12) -53.6413 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -55.7985 -DE/DX = 0.0007 ! ! D5 D(9,1,2,11) -178.6277 -DE/DX = -0.0003 ! ! D6 D(9,1,2,12) 65.7668 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 65.088 -DE/DX = 0.0007 ! ! D8 D(10,1,2,11) -57.7412 -DE/DX = -0.0003 ! ! D9 D(10,1,2,12) -173.3466 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -160.0002 -DE/DX = -0.0031 ! ! D11 D(1,2,3,13) 73.5927 -DE/DX = -0.0016 ! ! D12 D(1,2,3,17) -44.6257 -DE/DX = -0.0016 ! ! D13 D(11,2,3,4) -37.0173 -DE/DX = -0.0015 ! ! D14 D(11,2,3,13) -163.4243 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 78.3573 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 76.5115 -DE/DX = -0.0015 ! ! D17 D(12,2,3,13) -49.8956 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -168.114 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -60.5246 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) 58.9377 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 179.9442 -DE/DX = 0.0005 ! ! D22 D(13,3,4,5) 66.1266 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -174.4111 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -53.4046 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -178.2481 -DE/DX = -0.0003 ! ! D26 D(17,3,4,6) -58.7857 -DE/DX = -0.0003 ! ! D27 D(17,3,4,7) 62.2208 -DE/DX = -0.0003 ! ! D28 D(2,3,13,14) -56.3789 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 63.3285 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -177.2638 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 177.9781 -DE/DX = 0.0003 ! ! D32 D(4,3,13,15) -62.3145 -DE/DX = 0.0003 ! ! D33 D(4,3,13,16) 57.0932 -DE/DX = 0.0003 ! ! D34 D(17,3,13,14) 63.2234 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -177.0692 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -57.6615 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01169851 RMS(Int)= 0.00788388 Iteration 2 RMS(Cart)= 0.00010504 RMS(Int)= 0.00788366 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00788366 Iteration 1 RMS(Cart)= 0.00785461 RMS(Int)= 0.00527646 Iteration 2 RMS(Cart)= 0.00526985 RMS(Int)= 0.00583093 Iteration 3 RMS(Cart)= 0.00353345 RMS(Int)= 0.00670877 Iteration 4 RMS(Cart)= 0.00236820 RMS(Int)= 0.00744736 Iteration 5 RMS(Cart)= 0.00158679 RMS(Int)= 0.00799043 Iteration 6 RMS(Cart)= 0.00106302 RMS(Int)= 0.00837142 Iteration 7 RMS(Cart)= 0.00071205 RMS(Int)= 0.00863325 Iteration 8 RMS(Cart)= 0.00047691 RMS(Int)= 0.00881131 Iteration 9 RMS(Cart)= 0.00031941 RMS(Int)= 0.00893169 Iteration 10 RMS(Cart)= 0.00021392 RMS(Int)= 0.00901279 Iteration 11 RMS(Cart)= 0.00014326 RMS(Int)= 0.00906732 Iteration 12 RMS(Cart)= 0.00009594 RMS(Int)= 0.00910393 Iteration 13 RMS(Cart)= 0.00006425 RMS(Int)= 0.00912849 Iteration 14 RMS(Cart)= 0.00004303 RMS(Int)= 0.00914495 Iteration 15 RMS(Cart)= 0.00002881 RMS(Int)= 0.00915598 Iteration 16 RMS(Cart)= 0.00001930 RMS(Int)= 0.00916338 Iteration 17 RMS(Cart)= 0.00001292 RMS(Int)= 0.00916833 Iteration 18 RMS(Cart)= 0.00000865 RMS(Int)= 0.00917165 Iteration 19 RMS(Cart)= 0.00000580 RMS(Int)= 0.00917387 Iteration 20 RMS(Cart)= 0.00000388 RMS(Int)= 0.00917536 Iteration 21 RMS(Cart)= 0.00000260 RMS(Int)= 0.00917635 Iteration 22 RMS(Cart)= 0.00000174 RMS(Int)= 0.00917702 Iteration 23 RMS(Cart)= 0.00000117 RMS(Int)= 0.00917747 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00917777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918015 -0.458566 1.010931 2 6 0 0.498455 0.097919 0.839052 3 6 0 1.497046 -0.121429 1.995530 4 6 0 2.578943 0.959000 1.964464 5 1 0 3.132650 0.895442 1.017921 6 1 0 2.137754 1.956736 2.037641 7 1 0 3.289775 0.830469 2.785979 8 1 0 -1.494873 -0.290657 0.094511 9 1 0 -0.918049 -1.536943 1.207374 10 1 0 -1.437383 0.032687 1.836854 11 1 0 0.389713 1.178670 0.682224 12 1 0 0.987207 -0.295322 -0.063977 13 6 0 2.033737 -1.551460 2.040128 14 1 0 1.223359 -2.282780 2.106298 15 1 0 2.605231 -1.751923 1.124670 16 1 0 2.696707 -1.695151 2.897946 17 17 0 0.622891 0.178963 3.622386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531537 0.000000 3 C 2.629756 1.543612 0.000000 4 C 3.891970 2.517229 1.529311 0.000000 5 H 4.270980 2.758083 2.159849 1.098442 0.000000 6 H 4.028093 2.753019 2.175097 1.093380 1.776512 7 H 4.745303 3.481181 2.178255 1.093933 1.776215 8 H 1.095804 2.163028 3.548816 4.653423 4.865541 9 H 1.096123 2.194292 2.908187 4.362553 4.728695 10 H 1.092346 2.178837 2.942754 4.123738 4.722308 11 H 2.121024 1.097471 2.154348 2.546591 2.777879 12 H 2.193615 1.099535 2.128789 2.867320 2.681669 13 C 3.311570 2.553454 1.528075 2.570094 2.870513 14 H 3.018785 2.792691 2.181424 3.516655 3.864072 15 H 3.754859 2.818155 2.155222 2.838141 2.701501 16 H 4.261006 3.505204 2.174889 2.815985 3.230435 17 Cl 3.098472 2.787293 1.871108 2.680168 3.687204 6 7 8 9 10 6 H 0.000000 7 H 1.776412 0.000000 8 H 4.692815 5.603016 0.000000 9 H 4.715195 5.079608 1.767602 0.000000 10 H 4.064957 4.887056 1.773024 1.769093 0.000000 11 H 2.344822 3.599637 2.460893 3.059506 2.446370 12 H 3.288209 3.832946 2.487139 2.605371 3.098287 13 C 3.509738 2.794193 4.222101 3.067039 3.820931 14 H 4.337548 3.797942 3.924872 2.439255 3.537447 15 H 3.847882 3.145997 4.472961 3.530802 4.476021 16 H 3.793260 2.596733 5.234615 3.993685 4.604567 17 Cl 2.822534 2.869896 4.141422 3.339328 2.730248 11 12 13 14 15 11 H 0.000000 12 H 1.756834 0.000000 13 C 3.464149 2.664651 0.000000 14 H 3.834656 2.952261 1.093581 0.000000 15 H 3.700358 2.480437 1.097659 1.776225 0.000000 16 H 4.300057 3.695253 1.093631 1.772786 1.776541 17 Cl 3.114216 3.734561 2.736492 2.952839 3.727811 16 17 16 H 0.000000 17 Cl 2.887529 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9192439 2.4219510 1.9247145 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.9289203135 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005775 -0.005553 -0.009170 Rot= 0.999999 -0.001184 -0.000503 -0.000236 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368293141 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001832835 -0.006825968 -0.003772137 2 6 -0.003546296 0.007456607 0.003489630 3 6 -0.005847638 0.005664597 0.003376064 4 6 0.005995522 -0.005607965 -0.003604249 5 1 0.000485776 0.000250293 -0.000201974 6 1 -0.000275809 -0.000810002 -0.000004732 7 1 0.000305747 0.000057922 -0.000105575 8 1 -0.000019599 -0.000090701 -0.000113476 9 1 -0.000520946 -0.000231415 0.000120574 10 1 0.000620151 0.000092268 -0.000323839 11 1 0.002542447 0.000475109 -0.000511239 12 1 -0.002336581 -0.001351168 -0.000141854 13 6 0.002533906 0.002271460 0.000020598 14 1 -0.000321276 0.000542814 -0.000092312 15 1 0.000072460 -0.000056860 -0.000042626 16 1 0.000126808 -0.000098847 -0.000007104 17 17 -0.001647509 -0.001738143 0.001914253 ------------------------------------------------------------------- Cartesian Forces: Max 0.007456607 RMS 0.002583209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007584491 RMS 0.001723822 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 42 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00256 0.00322 0.00455 0.01528 0.03741 Eigenvalues --- 0.04396 0.05002 0.05304 0.05354 0.05469 Eigenvalues --- 0.05697 0.05726 0.07277 0.07856 0.08052 Eigenvalues --- 0.11624 0.13064 0.13315 0.13990 0.14171 Eigenvalues --- 0.15138 0.15353 0.16122 0.16199 0.16704 Eigenvalues --- 0.17852 0.19607 0.21719 0.24304 0.28709 Eigenvalues --- 0.30288 0.30701 0.32634 0.33538 0.33815 Eigenvalues --- 0.34002 0.34237 0.34290 0.34393 0.34429 Eigenvalues --- 0.34670 0.34724 0.34847 0.352231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.82194539D-04 EMin= 2.56174693D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03290615 RMS(Int)= 0.00062323 Iteration 2 RMS(Cart)= 0.00065486 RMS(Int)= 0.00011525 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011525 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000800 Iteration 4 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000889 Iteration 5 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000953 Iteration 6 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000998 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89418 0.00034 0.00000 0.00020 0.00020 2.89439 R2 2.07077 0.00009 0.00000 0.00020 0.00020 2.07097 R3 2.07137 0.00025 0.00000 0.00010 0.00010 2.07147 R4 2.06424 -0.00050 0.00000 -0.00078 -0.00078 2.06345 R5 2.91700 0.00179 0.00000 0.00410 0.00410 2.92110 R6 2.07392 0.00029 0.00000 0.00026 0.00026 2.07418 R7 2.07782 -0.00044 0.00000 -0.00061 -0.00061 2.07721 R8 2.88998 0.00037 0.00000 -0.00037 -0.00037 2.88961 R9 2.88764 -0.00164 0.00000 -0.00007 -0.00007 2.88757 R10 3.53588 0.00215 0.00000 0.00207 0.00207 3.53795 R11 2.07576 0.00040 0.00000 0.00021 0.00021 2.07596 R12 2.06619 -0.00063 0.00000 -0.00044 -0.00044 2.06575 R13 2.06723 0.00011 0.00000 0.00007 0.00007 2.06730 R14 2.06657 -0.00013 0.00000 0.00056 0.00056 2.06713 R15 2.07427 0.00008 0.00000 0.00000 0.00000 2.07428 R16 2.06666 0.00008 0.00000 -0.00008 -0.00008 2.06658 A1 1.91489 0.00000 0.00000 -0.00097 -0.00097 1.91392 A2 1.95801 0.00092 0.00000 -0.00023 -0.00023 1.95778 A3 1.94034 -0.00088 0.00000 0.00021 0.00021 1.94055 A4 1.87613 -0.00031 0.00000 0.00102 0.00102 1.87714 A5 1.88927 0.00029 0.00000 0.00086 0.00086 1.89014 A6 1.88275 -0.00001 0.00000 -0.00081 -0.00081 1.88195 A7 2.05172 0.00155 0.00000 0.00422 0.00400 2.05573 A8 1.85690 0.00358 0.00000 0.02823 0.02820 1.88510 A9 1.95339 -0.00461 0.00000 -0.03250 -0.03240 1.92100 A10 1.88714 -0.00186 0.00000 -0.00065 -0.00096 1.88619 A11 1.85139 0.00115 0.00000 0.00243 0.00225 1.85364 A12 1.85342 0.00006 0.00000 -0.00166 -0.00141 1.85201 A13 1.91989 0.00319 0.00000 0.01398 0.01357 1.93346 A14 1.96282 0.00102 0.00000 -0.00324 -0.00325 1.95957 A15 1.90324 -0.00083 0.00000 0.00698 0.00667 1.90991 A16 1.99685 -0.00649 0.00000 -0.03485 -0.03473 1.96212 A17 1.80776 0.00354 0.00000 0.02490 0.02466 1.83241 A18 1.86393 -0.00019 0.00000 -0.00433 -0.00407 1.85986 A19 1.91053 0.00069 0.00000 -0.00013 -0.00013 1.91040 A20 1.93677 -0.00101 0.00000 -0.00087 -0.00087 1.93590 A21 1.94060 0.00040 0.00000 0.00071 0.00071 1.94131 A22 1.89007 0.00011 0.00000 -0.00000 -0.00000 1.89007 A23 1.88891 -0.00044 0.00000 -0.00009 -0.00009 1.88882 A24 1.89563 0.00025 0.00000 0.00039 0.00039 1.89602 A25 1.94694 -0.00097 0.00000 -0.00259 -0.00259 1.94434 A26 1.90650 0.00019 0.00000 -0.00040 -0.00040 1.90610 A27 1.93774 0.00034 0.00000 0.00191 0.00192 1.93966 A28 1.89036 0.00028 0.00000 -0.00035 -0.00035 1.89001 A29 1.89009 0.00032 0.00000 0.00111 0.00112 1.89121 A30 1.89079 -0.00013 0.00000 0.00034 0.00034 1.89113 D1 -3.07651 0.00079 0.00000 0.03270 0.03271 -3.04380 D2 1.08989 -0.00063 0.00000 0.00848 0.00832 1.09822 D3 -0.92732 -0.00041 0.00000 0.01076 0.01090 -0.91642 D4 -0.99248 0.00099 0.00000 0.03317 0.03319 -0.95929 D5 -3.10926 -0.00043 0.00000 0.00895 0.00880 -3.10046 D6 1.15671 -0.00022 0.00000 0.01123 0.01137 1.16809 D7 1.11747 0.00099 0.00000 0.03212 0.03213 1.14961 D8 -0.99931 -0.00043 0.00000 0.00790 0.00775 -0.99156 D9 -3.01652 -0.00022 0.00000 0.01018 0.01032 -3.00620 D10 -2.70526 -0.00758 0.00000 0.00000 -0.00000 -2.70526 D11 1.33021 -0.00230 0.00000 0.03797 0.03807 1.36828 D12 -0.73388 -0.00214 0.00000 0.04078 0.04079 -0.69309 D13 -0.60422 -0.00328 0.00000 0.03963 0.03958 -0.56465 D14 -2.85194 0.00200 0.00000 0.07760 0.07765 -2.77429 D15 1.36716 0.00216 0.00000 0.08041 0.08037 1.44753 D16 1.37778 -0.00351 0.00000 0.03860 0.03861 1.41639 D17 -0.86993 0.00178 0.00000 0.07657 0.07668 -0.79326 D18 -2.93402 0.00194 0.00000 0.07938 0.07939 -2.85462 D19 -1.07016 0.00126 0.00000 0.02372 0.02384 -1.04632 D20 1.01499 0.00120 0.00000 0.02309 0.02321 1.03820 D21 3.12694 0.00110 0.00000 0.02347 0.02359 -3.13265 D22 1.15885 0.00012 0.00000 0.00298 0.00307 1.16191 D23 -3.03919 0.00007 0.00000 0.00235 0.00243 -3.03676 D24 -0.92724 -0.00003 0.00000 0.00273 0.00282 -0.92443 D25 -3.10234 -0.00108 0.00000 -0.00377 -0.00397 -3.10632 D26 -1.01720 -0.00114 0.00000 -0.00440 -0.00460 -1.02181 D27 1.09475 -0.00123 0.00000 -0.00401 -0.00422 1.09053 D28 -0.97917 0.00017 0.00000 0.00825 0.00839 -0.97078 D29 1.11007 0.00003 0.00000 0.00594 0.00607 1.11614 D30 -3.08906 0.00019 0.00000 0.00729 0.00743 -3.08163 D31 3.09708 0.00036 0.00000 0.02126 0.02121 3.11829 D32 -1.09686 0.00022 0.00000 0.01894 0.01889 -1.07797 D33 0.98719 0.00038 0.00000 0.02029 0.02024 1.00743 D34 1.10792 -0.00039 0.00000 0.01215 0.01206 1.11998 D35 -3.08602 -0.00053 0.00000 0.00983 0.00974 -3.07628 D36 -1.00196 -0.00036 0.00000 0.01118 0.01109 -0.99087 Item Value Threshold Converged? Maximum Force 0.003027 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.100246 0.001800 NO RMS Displacement 0.032909 0.001200 NO Predicted change in Energy=-5.111639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934038 -0.448137 1.013804 2 6 0 0.487381 0.095570 0.840921 3 6 0 1.485243 -0.113884 2.002746 4 6 0 2.582124 0.951126 1.974421 5 1 0 3.127268 0.889761 1.022648 6 1 0 2.155071 1.953656 2.061206 7 1 0 3.297848 0.804378 2.788651 8 1 0 -1.494766 -0.317350 0.081335 9 1 0 -0.941395 -1.517007 1.256837 10 1 0 -1.464204 0.079265 1.809472 11 1 0 0.416853 1.172829 0.642726 12 1 0 0.955305 -0.348370 -0.049153 13 6 0 2.051314 -1.532914 2.031355 14 1 0 1.253583 -2.280098 2.075094 15 1 0 2.636508 -1.706797 1.119122 16 1 0 2.707231 -1.678446 2.894213 17 17 0 0.603820 0.142073 3.634532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531645 0.000000 3 C 2.634891 1.545780 0.000000 4 C 3.904372 2.530760 1.529117 0.000000 5 H 4.276009 2.762747 2.159662 1.098553 0.000000 6 H 4.050710 2.778987 2.174122 1.093148 1.776413 7 H 4.756862 3.492103 2.178621 1.093968 1.776275 8 H 1.095910 2.162494 3.551573 4.670529 4.868920 9 H 1.096176 2.194263 2.900639 4.361399 4.733012 10 H 1.091933 2.178770 2.962077 4.142478 4.728384 11 H 2.142459 1.097608 2.155630 2.551659 2.751513 12 H 2.170126 1.099212 2.132161 2.903460 2.720138 13 C 3.335338 2.552445 1.528038 2.540759 2.836286 14 H 3.044356 2.784608 2.179767 3.495134 3.829666 15 H 3.787363 2.818629 2.154895 2.792677 2.644289 16 H 4.278836 3.505834 2.176195 2.788605 3.205444 17 Cl 3.095411 2.796423 1.872203 2.706330 3.707932 6 7 8 9 10 6 H 0.000000 7 H 1.776501 0.000000 8 H 4.732723 5.617560 0.000000 9 H 4.720234 5.070154 1.768389 0.000000 10 H 4.083608 4.915457 1.773329 1.768281 0.000000 11 H 2.375538 3.611217 2.487987 3.075253 2.468917 12 H 3.345501 3.856095 2.453739 2.582401 3.080809 13 C 3.488241 2.755045 4.225500 3.091350 3.873915 14 H 4.328688 3.768577 3.921846 2.463693 3.608811 15 H 3.810278 3.087183 4.480512 3.585580 4.525753 16 H 3.767087 2.554288 5.236567 4.002441 4.654791 17 Cl 2.857196 2.900336 4.152148 3.285372 2.758896 11 12 13 14 15 11 H 0.000000 12 H 1.755754 0.000000 13 C 3.452651 2.633039 0.000000 14 H 3.830730 2.886688 1.093879 0.000000 15 H 3.666888 2.456957 1.097659 1.776243 0.000000 16 H 4.294740 3.674473 1.093586 1.773706 1.776725 17 Cl 3.169908 3.732775 2.733312 2.953125 3.725241 16 17 16 H 0.000000 17 Cl 2.878663 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9079689 2.4294966 1.9067731 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5420568247 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.21D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.009639 0.018858 0.008842 Rot= 0.999985 -0.005043 0.000507 -0.001895 Ang= -0.62 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.368804991 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001361889 -0.004008102 -0.001922429 2 6 -0.001229922 0.004985455 0.001839106 3 6 -0.002536823 0.001623710 0.002491129 4 6 0.002439118 -0.002631129 -0.002445882 5 1 -0.000001341 0.000026283 -0.000001561 6 1 -0.000027541 0.000018986 -0.000026644 7 1 -0.000009637 -0.000010016 -0.000005275 8 1 -0.000009135 0.000008343 0.000015462 9 1 -0.000017134 0.000036702 0.000024234 10 1 -0.000017317 0.000030417 0.000041005 11 1 0.000142282 0.000004442 -0.000055024 12 1 -0.000130752 -0.000076973 0.000013527 13 6 0.000132698 0.000141731 0.000004896 14 1 0.000010597 -0.000015238 0.000020208 15 1 -0.000010722 -0.000019412 0.000014855 16 1 -0.000023018 -0.000000882 0.000021903 17 17 -0.000073243 -0.000114314 -0.000029509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004985455 RMS 0.001295630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003845570 RMS 0.000739755 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 42 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.12D-04 DEPred=-5.11D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.2810D+00 6.1532D-01 Trust test= 1.00D+00 RLast= 2.05D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00323 0.00456 0.01536 0.03755 Eigenvalues --- 0.04403 0.05006 0.05306 0.05357 0.05473 Eigenvalues --- 0.05698 0.05730 0.07163 0.07891 0.08057 Eigenvalues --- 0.11516 0.13059 0.13309 0.14001 0.14188 Eigenvalues --- 0.15133 0.15379 0.16124 0.16191 0.16695 Eigenvalues --- 0.17860 0.19506 0.21697 0.24350 0.28670 Eigenvalues --- 0.30308 0.30697 0.32601 0.33541 0.33815 Eigenvalues --- 0.34002 0.34237 0.34290 0.34396 0.34430 Eigenvalues --- 0.34667 0.34729 0.34854 0.352261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.97543618D-07 EMin= 2.57768220D-03 Quartic linear search produced a step of 0.05022. Iteration 1 RMS(Cart)= 0.00191592 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89439 -0.00003 0.00001 -0.00016 -0.00015 2.89424 R2 2.07097 -0.00001 0.00001 -0.00002 -0.00001 2.07095 R3 2.07147 -0.00003 0.00001 -0.00014 -0.00013 2.07134 R4 2.06345 0.00005 -0.00004 0.00023 0.00019 2.06365 R5 2.92110 0.00010 0.00021 0.00013 0.00034 2.92144 R6 2.07418 0.00001 0.00001 -0.00005 -0.00004 2.07414 R7 2.07721 -0.00004 -0.00003 -0.00003 -0.00006 2.07715 R8 2.88961 -0.00004 -0.00002 -0.00019 -0.00021 2.88940 R9 2.88757 -0.00006 -0.00000 -0.00001 -0.00002 2.88756 R10 3.53795 -0.00001 0.00010 -0.00051 -0.00040 3.53755 R11 2.07596 -0.00000 0.00001 -0.00006 -0.00005 2.07591 R12 2.06575 0.00003 -0.00002 0.00015 0.00012 2.06587 R13 2.06730 -0.00001 0.00000 -0.00002 -0.00001 2.06729 R14 2.06713 0.00000 0.00003 0.00004 0.00007 2.06721 R15 2.07428 -0.00001 0.00000 -0.00006 -0.00006 2.07422 R16 2.06658 0.00000 -0.00000 0.00000 -0.00000 2.06657 A1 1.91392 0.00002 -0.00005 0.00028 0.00024 1.91415 A2 1.95778 0.00003 -0.00001 -0.00019 -0.00020 1.95758 A3 1.94055 -0.00003 0.00001 0.00011 0.00012 1.94066 A4 1.87714 -0.00000 0.00005 0.00021 0.00026 1.87740 A5 1.89014 -0.00000 0.00004 -0.00016 -0.00012 1.89002 A6 1.88195 -0.00001 -0.00004 -0.00025 -0.00029 1.88165 A7 2.05573 0.00005 0.00020 -0.00030 -0.00011 2.05562 A8 1.88510 0.00156 0.00142 0.00058 0.00199 1.88709 A9 1.92100 -0.00161 -0.00163 -0.00040 -0.00202 1.91898 A10 1.88619 -0.00012 -0.00005 0.00036 0.00029 1.88648 A11 1.85364 0.00011 0.00011 -0.00021 -0.00010 1.85353 A12 1.85201 -0.00002 -0.00007 -0.00002 -0.00007 1.85194 A13 1.93346 0.00056 0.00068 -0.00027 0.00039 1.93385 A14 1.95957 0.00025 -0.00016 0.00076 0.00059 1.96016 A15 1.90991 -0.00010 0.00033 -0.00053 -0.00021 1.90970 A16 1.96212 -0.00190 -0.00174 0.00004 -0.00170 1.96042 A17 1.83241 0.00138 0.00124 0.00018 0.00140 1.83381 A18 1.85986 -0.00010 -0.00020 -0.00024 -0.00043 1.85943 A19 1.91040 0.00003 -0.00001 -0.00005 -0.00006 1.91034 A20 1.93590 -0.00003 -0.00004 0.00012 0.00007 1.93597 A21 1.94131 -0.00001 0.00004 -0.00007 -0.00004 1.94127 A22 1.89007 -0.00002 -0.00000 -0.00022 -0.00022 1.88985 A23 1.88882 -0.00000 -0.00000 0.00011 0.00011 1.88893 A24 1.89602 0.00002 0.00002 0.00011 0.00013 1.89615 A25 1.94434 0.00002 -0.00013 0.00039 0.00026 1.94460 A26 1.90610 0.00003 -0.00002 0.00037 0.00035 1.90645 A27 1.93966 -0.00003 0.00010 -0.00047 -0.00037 1.93929 A28 1.89001 -0.00002 -0.00002 -0.00005 -0.00006 1.88995 A29 1.89121 -0.00002 0.00006 -0.00039 -0.00033 1.89088 A30 1.89113 0.00000 0.00002 0.00013 0.00015 1.89128 D1 -3.04380 0.00077 0.00164 0.00110 0.00274 -3.04105 D2 1.09822 -0.00040 0.00042 0.00035 0.00076 1.09898 D3 -0.91642 -0.00040 0.00055 0.00026 0.00081 -0.91561 D4 -0.95929 0.00080 0.00167 0.00143 0.00310 -0.95620 D5 -3.10046 -0.00038 0.00044 0.00068 0.00111 -3.09935 D6 1.16809 -0.00037 0.00057 0.00059 0.00116 1.16925 D7 1.14961 0.00078 0.00161 0.00105 0.00267 1.15227 D8 -0.99156 -0.00039 0.00039 0.00030 0.00068 -0.99088 D9 -3.00620 -0.00039 0.00052 0.00021 0.00073 -3.00546 D10 -2.70526 -0.00385 -0.00000 0.00000 -0.00000 -2.70527 D11 1.36828 -0.00195 0.00191 -0.00043 0.00149 1.36977 D12 -0.69309 -0.00191 0.00205 -0.00025 0.00180 -0.69129 D13 -0.56465 -0.00182 0.00199 0.00086 0.00285 -0.56180 D14 -2.77429 0.00008 0.00390 0.00043 0.00434 -2.76995 D15 1.44753 0.00011 0.00404 0.00061 0.00464 1.45217 D16 1.41639 -0.00183 0.00194 0.00091 0.00285 1.41923 D17 -0.79326 0.00006 0.00385 0.00048 0.00434 -0.78892 D18 -2.85462 0.00010 0.00399 0.00066 0.00464 -2.84998 D19 -1.04632 0.00056 0.00120 -0.00086 0.00034 -1.04597 D20 1.03820 0.00054 0.00117 -0.00109 0.00008 1.03828 D21 -3.13265 0.00055 0.00118 -0.00092 0.00027 -3.13239 D22 1.16191 -0.00014 0.00015 -0.00004 0.00012 1.16203 D23 -3.03676 -0.00016 0.00012 -0.00027 -0.00014 -3.03690 D24 -0.92443 -0.00015 0.00014 -0.00010 0.00005 -0.92438 D25 -3.10632 -0.00039 -0.00020 -0.00020 -0.00041 -3.10673 D26 -1.02181 -0.00041 -0.00023 -0.00043 -0.00067 -1.02248 D27 1.09053 -0.00041 -0.00021 -0.00026 -0.00048 1.09004 D28 -0.97078 -0.00019 0.00042 0.00039 0.00082 -0.96996 D29 1.11614 -0.00018 0.00030 0.00082 0.00113 1.11727 D30 -3.08163 -0.00016 0.00037 0.00093 0.00131 -3.08032 D31 3.11829 0.00038 0.00106 0.00012 0.00118 3.11947 D32 -1.07797 0.00039 0.00095 0.00054 0.00149 -1.07648 D33 1.00743 0.00041 0.00102 0.00066 0.00167 1.00911 D34 1.11998 -0.00023 0.00061 0.00002 0.00063 1.12061 D35 -3.07628 -0.00022 0.00049 0.00045 0.00094 -3.07534 D36 -0.99087 -0.00020 0.00056 0.00057 0.00112 -0.98975 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.006347 0.001800 NO RMS Displacement 0.001916 0.001200 NO Predicted change in Energy=-1.513827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934769 -0.447276 1.014105 2 6 0 0.486687 0.096019 0.840931 3 6 0 1.484728 -0.113786 2.002775 4 6 0 2.582108 0.950563 1.974827 5 1 0 3.127054 0.889309 1.022967 6 1 0 2.155637 1.953390 2.061879 7 1 0 3.297782 0.803051 2.788953 8 1 0 -1.494989 -0.319012 0.080990 9 1 0 -0.942037 -1.515374 1.260196 10 1 0 -1.465693 0.082064 1.808119 11 1 0 0.418488 1.173007 0.640576 12 1 0 0.953153 -0.350704 -0.048474 13 6 0 2.052435 -1.532165 2.030778 14 1 0 1.255706 -2.280556 2.073081 15 1 0 2.639093 -1.704842 1.119292 16 1 0 2.707177 -1.677419 2.894571 17 17 0 0.602589 0.139386 3.634364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531567 0.000000 3 C 2.634891 1.545957 0.000000 4 C 3.904532 2.531157 1.529007 0.000000 5 H 4.276090 2.762966 2.159504 1.098525 0.000000 6 H 4.051128 2.779556 2.174126 1.093214 1.776304 7 H 4.756879 3.492411 2.178492 1.093960 1.776315 8 H 1.095902 2.162592 3.551632 4.671312 4.869358 9 H 1.096105 2.193997 2.899149 4.360177 4.732471 10 H 1.092035 2.178861 2.963315 4.143281 4.728788 11 H 2.143862 1.097586 2.155989 2.551658 2.750098 12 H 2.168559 1.099178 2.132211 2.905260 2.722401 13 C 3.336764 2.553093 1.528030 2.539217 2.834436 14 H 3.046396 2.785264 2.179975 3.494157 3.827889 15 H 3.790123 2.820184 2.155125 2.790406 2.641402 16 H 4.279390 3.506151 2.175921 2.787089 3.204262 17 Cl 3.094091 2.796172 1.871990 2.707502 3.708733 6 7 8 9 10 6 H 0.000000 7 H 1.776629 0.000000 8 H 4.734427 5.618073 0.000000 9 H 4.719174 5.068359 1.768492 0.000000 10 H 4.084151 4.916559 1.773329 1.768119 0.000000 11 H 2.376297 3.611471 2.490110 3.076093 2.470517 12 H 3.347895 3.857386 2.451767 2.580856 3.079780 13 C 3.487221 2.752990 4.225828 3.092077 3.877182 14 H 4.328545 3.767119 3.922041 2.465027 3.613613 15 H 3.808525 3.084019 4.482101 3.588906 4.529546 16 H 3.765680 2.552000 5.236383 4.001775 4.657146 17 Cl 2.859244 2.901592 4.151677 3.280361 2.759755 11 12 13 14 15 11 H 0.000000 12 H 1.755662 0.000000 13 C 3.452593 2.632025 0.000000 14 H 3.831462 2.883897 1.093918 0.000000 15 H 3.666370 2.457593 1.097630 1.776209 0.000000 16 H 4.294592 3.674002 1.093584 1.773525 1.776796 17 Cl 3.172543 3.731806 2.732695 2.953013 3.724797 16 17 16 H 0.000000 17 Cl 2.877041 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9076637 2.4304578 1.9065421 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5487111472 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.21D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000464 0.001315 -0.000068 Rot= 1.000000 -0.000352 0.000045 -0.000109 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368806542 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001233123 -0.003758542 -0.001750099 2 6 -0.001026630 0.004665029 0.001708319 3 6 -0.002483159 0.001504897 0.002413126 4 6 0.002293204 -0.002414232 -0.002371075 5 1 -0.000001889 0.000006135 -0.000005349 6 1 -0.000001619 0.000007553 -0.000007670 7 1 -0.000008287 0.000001669 -0.000004099 8 1 0.000002305 0.000005614 0.000005143 9 1 0.000000914 0.000000918 0.000004142 10 1 -0.000007552 0.000001115 0.000000996 11 1 0.000007330 -0.000009545 0.000000059 12 1 0.000001184 -0.000002237 -0.000015815 13 6 -0.000000237 0.000002186 0.000009113 14 1 0.000006037 -0.000003848 0.000008452 15 1 -0.000006894 -0.000002131 0.000000165 16 1 -0.000001132 -0.000002067 0.000003210 17 17 -0.000006698 -0.000002516 0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004665029 RMS 0.001215983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003655317 RMS 0.000701507 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 42 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-06 DEPred=-1.51D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.2810D+00 3.7963D-02 Trust test= 1.02D+00 RLast= 1.27D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00258 0.00326 0.00456 0.01557 0.03725 Eigenvalues --- 0.04404 0.04990 0.05310 0.05356 0.05472 Eigenvalues --- 0.05686 0.05727 0.07170 0.07892 0.08057 Eigenvalues --- 0.11301 0.13055 0.13291 0.14005 0.14188 Eigenvalues --- 0.15131 0.15379 0.16077 0.16175 0.16719 Eigenvalues --- 0.17860 0.19536 0.21445 0.24421 0.28613 Eigenvalues --- 0.30296 0.30730 0.32551 0.33560 0.33815 Eigenvalues --- 0.34007 0.34230 0.34291 0.34414 0.34439 Eigenvalues --- 0.34663 0.34699 0.34837 0.352351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.69107675D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93779 0.06221 Iteration 1 RMS(Cart)= 0.00027669 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89424 -0.00001 0.00001 -0.00004 -0.00003 2.89421 R2 2.07095 -0.00001 0.00000 -0.00002 -0.00002 2.07094 R3 2.07134 0.00000 0.00001 -0.00000 0.00001 2.07134 R4 2.06365 0.00001 -0.00001 0.00003 0.00002 2.06366 R5 2.92144 0.00002 -0.00002 0.00007 0.00005 2.92148 R6 2.07414 -0.00001 0.00000 -0.00003 -0.00003 2.07411 R7 2.07715 0.00001 0.00000 0.00004 0.00004 2.07719 R8 2.88940 0.00001 0.00001 0.00000 0.00001 2.88942 R9 2.88756 0.00001 0.00000 -0.00001 -0.00001 2.88754 R10 3.53755 0.00000 0.00003 0.00008 0.00011 3.53766 R11 2.07591 0.00000 0.00000 0.00001 0.00001 2.07592 R12 2.06587 0.00001 -0.00001 0.00002 0.00002 2.06589 R13 2.06729 -0.00001 0.00000 -0.00002 -0.00002 2.06726 R14 2.06721 -0.00000 -0.00000 0.00001 0.00000 2.06721 R15 2.07422 -0.00000 0.00000 -0.00001 -0.00001 2.07421 R16 2.06657 0.00000 0.00000 0.00001 0.00001 2.06658 A1 1.91415 -0.00000 -0.00001 0.00000 -0.00001 1.91414 A2 1.95758 -0.00000 0.00001 -0.00001 0.00000 1.95758 A3 1.94066 0.00001 -0.00001 0.00004 0.00003 1.94069 A4 1.87740 0.00000 -0.00002 0.00006 0.00004 1.87744 A5 1.89002 -0.00000 0.00001 -0.00005 -0.00004 1.88998 A6 1.88165 -0.00000 0.00002 -0.00004 -0.00003 1.88163 A7 2.05562 0.00006 0.00001 0.00006 0.00007 2.05569 A8 1.88709 0.00142 -0.00012 0.00017 0.00004 1.88713 A9 1.91898 -0.00147 0.00013 -0.00016 -0.00004 1.91894 A10 1.88648 -0.00007 -0.00002 -0.00005 -0.00007 1.88641 A11 1.85353 0.00004 0.00001 0.00002 0.00003 1.85356 A12 1.85194 -0.00001 0.00000 -0.00005 -0.00005 1.85189 A13 1.93385 0.00050 -0.00002 0.00003 0.00001 1.93386 A14 1.96016 0.00009 -0.00004 0.00016 0.00012 1.96028 A15 1.90970 0.00000 0.00001 -0.00010 -0.00009 1.90961 A16 1.96042 -0.00166 0.00011 -0.00005 0.00006 1.96047 A17 1.83381 0.00122 -0.00009 0.00005 -0.00004 1.83377 A18 1.85943 -0.00007 0.00003 -0.00010 -0.00008 1.85935 A19 1.91034 0.00000 0.00000 0.00003 0.00003 1.91037 A20 1.93597 0.00000 -0.00000 0.00000 -0.00000 1.93597 A21 1.94127 -0.00000 0.00000 0.00001 0.00001 1.94128 A22 1.88985 -0.00001 0.00001 -0.00009 -0.00008 1.88977 A23 1.88893 0.00000 -0.00001 0.00003 0.00002 1.88895 A24 1.89615 0.00000 -0.00001 0.00003 0.00002 1.89617 A25 1.94460 0.00001 -0.00002 0.00005 0.00003 1.94463 A26 1.90645 -0.00000 -0.00002 0.00005 0.00003 1.90648 A27 1.93929 -0.00000 0.00002 -0.00004 -0.00001 1.93927 A28 1.88995 -0.00000 0.00000 -0.00002 -0.00002 1.88993 A29 1.89088 -0.00001 0.00002 -0.00009 -0.00007 1.89081 A30 1.89128 0.00000 -0.00001 0.00004 0.00003 1.89131 D1 -3.04105 0.00076 -0.00017 0.00002 -0.00015 -3.04120 D2 1.09898 -0.00038 -0.00005 -0.00010 -0.00015 1.09883 D3 -0.91561 -0.00038 -0.00005 -0.00004 -0.00009 -0.91569 D4 -0.95620 0.00076 -0.00019 0.00009 -0.00010 -0.95630 D5 -3.09935 -0.00038 -0.00007 -0.00003 -0.00010 -3.09945 D6 1.16925 -0.00038 -0.00007 0.00003 -0.00004 1.16921 D7 1.15227 0.00076 -0.00017 0.00006 -0.00011 1.15216 D8 -0.99088 -0.00038 -0.00004 -0.00006 -0.00011 -0.99099 D9 -3.00546 -0.00038 -0.00005 -0.00000 -0.00005 -3.00551 D10 -2.70527 -0.00366 0.00000 0.00000 -0.00000 -2.70527 D11 1.36977 -0.00191 -0.00009 -0.00008 -0.00017 1.36959 D12 -0.69129 -0.00189 -0.00011 0.00001 -0.00010 -0.69139 D13 -0.56180 -0.00176 -0.00018 0.00023 0.00005 -0.56175 D14 -2.76995 -0.00002 -0.00027 0.00015 -0.00012 -2.77007 D15 1.45217 0.00001 -0.00029 0.00025 -0.00004 1.45213 D16 1.41923 -0.00178 -0.00018 0.00015 -0.00002 1.41921 D17 -0.78892 -0.00004 -0.00027 0.00007 -0.00020 -0.78911 D18 -2.84998 -0.00001 -0.00029 0.00017 -0.00012 -2.85010 D19 -1.04597 0.00058 -0.00002 -0.00029 -0.00032 -1.04629 D20 1.03828 0.00057 -0.00001 -0.00039 -0.00040 1.03788 D21 -3.13239 0.00058 -0.00002 -0.00035 -0.00037 -3.13276 D22 1.16203 -0.00019 -0.00001 -0.00010 -0.00010 1.16193 D23 -3.03690 -0.00020 0.00001 -0.00020 -0.00019 -3.03709 D24 -0.92438 -0.00020 -0.00000 -0.00016 -0.00016 -0.92454 D25 -3.10673 -0.00038 0.00003 -0.00022 -0.00019 -3.10692 D26 -1.02248 -0.00039 0.00004 -0.00032 -0.00028 -1.02275 D27 1.09004 -0.00038 0.00003 -0.00028 -0.00025 1.08980 D28 -0.96996 -0.00020 -0.00005 -0.00052 -0.00057 -0.97053 D29 1.11727 -0.00020 -0.00007 -0.00048 -0.00055 1.11673 D30 -3.08032 -0.00020 -0.00008 -0.00042 -0.00050 -3.08082 D31 3.11947 0.00038 -0.00007 -0.00064 -0.00072 3.11875 D32 -1.07648 0.00038 -0.00009 -0.00061 -0.00070 -1.07718 D33 1.00911 0.00038 -0.00010 -0.00054 -0.00065 1.00846 D34 1.12061 -0.00019 -0.00004 -0.00061 -0.00065 1.11996 D35 -3.07534 -0.00019 -0.00006 -0.00058 -0.00063 -3.07597 D36 -0.98975 -0.00019 -0.00007 -0.00051 -0.00058 -0.99033 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.863688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,10) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.546 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.529 -DE/DX = 0.0 ! ! R9 R(3,13) 1.528 -DE/DX = 0.0 ! ! R10 R(3,17) 1.872 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0985 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.673 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1608 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1917 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5672 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.29 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.8109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7782 -DE/DX = 0.0001 ! ! A8 A(1,2,11) 108.1223 -DE/DX = 0.0014 ! ! A9 A(1,2,12) 109.9493 -DE/DX = -0.0015 ! ! A10 A(3,2,11) 108.0873 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 106.1996 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1082 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8015 -DE/DX = 0.0005 ! ! A14 A(2,3,13) 112.3088 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 109.4177 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.3237 -DE/DX = -0.0017 ! ! A17 A(4,3,17) 105.0697 -DE/DX = 0.0012 ! ! A18 A(13,3,17) 106.5373 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.4544 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9229 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2268 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2804 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2275 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6413 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.4175 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2314 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.1129 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2859 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.3392 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3625 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.2395 -DE/DX = 0.0008 ! ! D2 D(8,1,2,11) 62.9668 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -52.4603 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -54.7861 -DE/DX = 0.0008 ! ! D5 D(9,1,2,11) -177.5798 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 66.9931 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 66.0204 -DE/DX = 0.0008 ! ! D8 D(10,1,2,11) -56.7734 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -172.2004 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -155.0003 -DE/DX = -0.0037 ! ! D11 D(1,2,3,13) 78.4819 -DE/DX = -0.0019 ! ! D12 D(1,2,3,17) -39.6081 -DE/DX = -0.0019 ! ! D13 D(11,2,3,4) -32.1888 -DE/DX = -0.0018 ! ! D14 D(11,2,3,13) -158.7066 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 83.2033 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 81.3161 -DE/DX = -0.0018 ! ! D17 D(12,2,3,13) -45.2016 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -163.2917 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.9298 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) 59.489 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) -179.4726 -DE/DX = 0.0006 ! ! D22 D(13,3,4,5) 66.5797 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -174.0015 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -52.9631 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -178.0023 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -58.5835 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 62.455 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -55.5748 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 64.0151 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -176.4893 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 178.7322 -DE/DX = 0.0004 ! ! D32 D(4,3,13,15) -61.6779 -DE/DX = 0.0004 ! ! D33 D(4,3,13,16) 57.8176 -DE/DX = 0.0004 ! ! D34 D(17,3,13,14) 64.2062 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -176.204 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -56.7084 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01177201 RMS(Int)= 0.00788265 Iteration 2 RMS(Cart)= 0.00010508 RMS(Int)= 0.00788243 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00788243 Iteration 1 RMS(Cart)= 0.00790293 RMS(Int)= 0.00527390 Iteration 2 RMS(Cart)= 0.00530128 RMS(Int)= 0.00582825 Iteration 3 RMS(Cart)= 0.00355370 RMS(Int)= 0.00670557 Iteration 4 RMS(Cart)= 0.00238115 RMS(Int)= 0.00744344 Iteration 5 RMS(Cart)= 0.00159502 RMS(Int)= 0.00798579 Iteration 6 RMS(Cart)= 0.00106822 RMS(Int)= 0.00836615 Iteration 7 RMS(Cart)= 0.00071532 RMS(Int)= 0.00862746 Iteration 8 RMS(Cart)= 0.00047896 RMS(Int)= 0.00880510 Iteration 9 RMS(Cart)= 0.00032068 RMS(Int)= 0.00892516 Iteration 10 RMS(Cart)= 0.00021470 RMS(Int)= 0.00900603 Iteration 11 RMS(Cart)= 0.00014374 RMS(Int)= 0.00906037 Iteration 12 RMS(Cart)= 0.00009623 RMS(Int)= 0.00909685 Iteration 13 RMS(Cart)= 0.00006443 RMS(Int)= 0.00912131 Iteration 14 RMS(Cart)= 0.00004313 RMS(Int)= 0.00913771 Iteration 15 RMS(Cart)= 0.00002887 RMS(Int)= 0.00914869 Iteration 16 RMS(Cart)= 0.00001933 RMS(Int)= 0.00915605 Iteration 17 RMS(Cart)= 0.00001294 RMS(Int)= 0.00916097 Iteration 18 RMS(Cart)= 0.00000866 RMS(Int)= 0.00916427 Iteration 19 RMS(Cart)= 0.00000580 RMS(Int)= 0.00916648 Iteration 20 RMS(Cart)= 0.00000388 RMS(Int)= 0.00916796 Iteration 21 RMS(Cart)= 0.00000260 RMS(Int)= 0.00916895 Iteration 22 RMS(Cart)= 0.00000174 RMS(Int)= 0.00916961 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00917006 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00917035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933150 -0.422000 1.024537 2 6 0 0.505074 0.066004 0.826119 3 6 0 1.500648 -0.138900 1.990983 4 6 0 2.556505 0.967110 1.979901 5 1 0 3.113259 0.932021 1.033518 6 1 0 2.090783 1.952373 2.067415 7 1 0 3.268909 0.842904 2.800771 8 1 0 -1.499235 -0.289258 0.095603 9 1 0 -0.976367 -1.484839 1.289313 10 1 0 -1.435232 0.139889 1.815059 11 1 0 0.437201 1.141814 0.619489 12 1 0 0.973775 -0.386107 -0.059409 13 6 0 2.066233 -1.557998 2.024614 14 1 0 1.268275 -2.305247 2.063887 15 1 0 2.657650 -1.733130 1.116681 16 1 0 2.715985 -1.702617 2.892281 17 17 0 0.614837 0.123637 3.619168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531667 0.000000 3 C 2.633920 1.545983 0.000000 4 C 3.875569 2.520233 1.529122 0.000000 5 H 4.266952 2.756018 2.159660 1.098566 0.000000 6 H 3.983643 2.759290 2.174288 1.093298 1.776379 7 H 4.734162 3.484482 2.178634 1.093973 1.776332 8 H 1.095897 2.162664 3.551671 4.645219 4.862747 9 H 1.096176 2.194158 2.905080 4.355473 4.757278 10 H 1.092122 2.179048 2.954330 4.079881 4.682634 11 H 2.118358 1.097575 2.156884 2.524419 2.716013 12 H 2.193761 1.099202 2.131388 2.914621 2.740319 13 C 3.359605 2.551665 1.528024 2.572651 2.877279 14 H 3.077846 2.781614 2.179993 3.517798 3.865945 15 H 3.823794 2.820443 2.155140 2.836666 2.705093 16 H 4.294722 3.505022 2.175912 2.825830 3.248715 17 Cl 3.070195 2.795799 1.872050 2.677446 3.685266 6 7 8 9 10 6 H 0.000000 7 H 1.776714 0.000000 8 H 4.669174 5.597761 0.000000 9 H 4.671967 5.072008 1.768544 0.000000 10 H 3.972602 4.857449 1.773356 1.768249 0.000000 11 H 2.342612 3.586909 2.464185 3.057147 2.437057 12 H 3.352548 3.867653 2.479755 2.613296 3.097356 13 C 3.510718 2.795207 4.247746 3.131043 3.897049 14 H 4.336342 3.802156 3.949362 2.512260 3.653704 15 H 3.848138 3.137794 4.517417 3.646578 4.554955 16 H 3.798715 2.606488 5.252340 4.031178 4.667745 17 Cl 2.816137 2.869010 4.129805 3.247668 2.730908 11 12 13 14 15 11 H 0.000000 12 H 1.755949 0.000000 13 C 3.452117 2.628677 0.000000 14 H 3.828734 2.877188 1.093919 0.000000 15 H 3.666456 2.456236 1.097628 1.776198 0.000000 16 H 4.295258 3.671644 1.093590 1.773489 1.776821 17 Cl 3.172746 3.731032 2.734419 2.957254 3.726004 16 17 16 H 0.000000 17 Cl 2.877219 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9074424 2.4324465 1.9266386 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.9247089952 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.21D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005606 -0.005062 -0.008046 Rot= 0.999999 -0.001289 -0.000565 -0.000254 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367266991 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001654750 -0.007569360 -0.003667547 2 6 -0.003220880 0.008408730 0.003222415 3 6 -0.006421475 0.005608353 0.003759301 4 6 0.006523405 -0.005720171 -0.003890511 5 1 0.000468010 0.000264170 -0.000189105 6 1 -0.000258932 -0.000805292 -0.000031180 7 1 0.000295622 0.000088829 -0.000089429 8 1 -0.000031629 -0.000069061 -0.000106521 9 1 -0.000528244 -0.000163552 0.000106461 10 1 0.000603734 0.000060144 -0.000307915 11 1 0.002591070 0.000333931 -0.000573495 12 1 -0.002421156 -0.001269266 -0.000100059 13 6 0.002484244 0.002314686 0.000097015 14 1 -0.000306964 0.000548264 -0.000073318 15 1 0.000073389 -0.000063384 -0.000052225 16 1 0.000132261 -0.000090023 -0.000015103 17 17 -0.001637206 -0.001876998 0.001911218 ------------------------------------------------------------------- Cartesian Forces: Max 0.008408730 RMS 0.002731779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008028295 RMS 0.001804388 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 43 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00326 0.00456 0.01559 0.03713 Eigenvalues --- 0.04394 0.04987 0.05310 0.05356 0.05470 Eigenvalues --- 0.05686 0.05727 0.07245 0.07867 0.08052 Eigenvalues --- 0.11311 0.13060 0.13293 0.13987 0.14156 Eigenvalues --- 0.15137 0.15371 0.16070 0.16172 0.16722 Eigenvalues --- 0.17855 0.19523 0.21472 0.24343 0.28621 Eigenvalues --- 0.30286 0.30731 0.32579 0.33558 0.33814 Eigenvalues --- 0.34006 0.34230 0.34291 0.34410 0.34439 Eigenvalues --- 0.34667 0.34696 0.34837 0.352431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01532162D-03 EMin= 2.57605251D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03096423 RMS(Int)= 0.00054988 Iteration 2 RMS(Cart)= 0.00057044 RMS(Int)= 0.00011658 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011658 Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000573 Iteration 4 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000636 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000682 Iteration 6 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89443 0.00036 0.00000 -0.00021 -0.00021 2.89422 R2 2.07094 0.00010 0.00000 -0.00005 -0.00005 2.07090 R3 2.07147 0.00020 0.00000 -0.00000 -0.00000 2.07147 R4 2.06381 -0.00047 0.00000 -0.00032 -0.00032 2.06349 R5 2.92148 0.00191 0.00000 0.00524 0.00524 2.92673 R6 2.07412 0.00028 0.00000 -0.00021 -0.00021 2.07390 R7 2.07719 -0.00043 0.00000 0.00007 0.00007 2.07726 R8 2.88962 0.00042 0.00000 -0.00014 -0.00014 2.88948 R9 2.88755 -0.00163 0.00000 -0.00028 -0.00028 2.88726 R10 3.53766 0.00217 0.00000 0.00363 0.00363 3.54129 R11 2.07599 0.00039 0.00000 0.00037 0.00037 2.07636 R12 2.06603 -0.00062 0.00000 -0.00008 -0.00008 2.06595 R13 2.06731 0.00012 0.00000 -0.00030 -0.00030 2.06701 R14 2.06721 -0.00015 0.00000 0.00060 0.00060 2.06781 R15 2.07422 0.00009 0.00000 -0.00016 -0.00016 2.07406 R16 2.06659 0.00008 0.00000 0.00006 0.00006 2.06664 A1 1.91414 -0.00001 0.00000 -0.00130 -0.00130 1.91284 A2 1.95760 0.00092 0.00000 -0.00042 -0.00042 1.95718 A3 1.94071 -0.00087 0.00000 0.00106 0.00106 1.94176 A4 1.87740 -0.00031 0.00000 0.00194 0.00194 1.87934 A5 1.88996 0.00028 0.00000 -0.00003 -0.00003 1.88993 A6 1.88166 -0.00001 0.00000 -0.00120 -0.00120 1.88045 A7 2.05426 0.00167 0.00000 0.00586 0.00563 2.05989 A8 1.85315 0.00372 0.00000 0.02952 0.02949 1.88264 A9 1.95379 -0.00483 0.00000 -0.03453 -0.03440 1.91939 A10 1.88766 -0.00191 0.00000 -0.00192 -0.00227 1.88539 A11 1.85241 0.00116 0.00000 0.00352 0.00336 1.85577 A12 1.85236 0.00006 0.00000 -0.00262 -0.00235 1.85001 A13 1.92126 0.00326 0.00000 0.01426 0.01392 1.93518 A14 1.95847 0.00108 0.00000 -0.00086 -0.00084 1.95763 A15 1.90924 -0.00084 0.00000 0.00535 0.00504 1.91428 A16 2.00018 -0.00674 0.00000 -0.03497 -0.03486 1.96533 A17 1.80451 0.00372 0.00000 0.02503 0.02478 1.82930 A18 1.86110 -0.00025 0.00000 -0.00595 -0.00570 1.85540 A19 1.91037 0.00068 0.00000 0.00029 0.00029 1.91066 A20 1.93596 -0.00101 0.00000 -0.00082 -0.00082 1.93514 A21 1.94132 0.00042 0.00000 0.00086 0.00086 1.94218 A22 1.88981 0.00010 0.00000 -0.00146 -0.00146 1.88835 A23 1.88888 -0.00043 0.00000 0.00035 0.00035 1.88923 A24 1.89616 0.00024 0.00000 0.00075 0.00075 1.89691 A25 1.94463 -0.00096 0.00000 -0.00198 -0.00198 1.94265 A26 1.90648 0.00019 0.00000 0.00037 0.00037 1.90685 A27 1.93927 0.00033 0.00000 0.00137 0.00137 1.94065 A28 1.88993 0.00027 0.00000 -0.00056 -0.00056 1.88937 A29 1.89081 0.00031 0.00000 -0.00018 -0.00018 1.89063 A30 1.89131 -0.00013 0.00000 0.00101 0.00100 1.89232 D1 -3.05937 0.00085 0.00000 0.02642 0.02646 -3.03292 D2 1.10764 -0.00070 0.00000 0.00174 0.00156 1.10921 D3 -0.90631 -0.00046 0.00000 0.00534 0.00548 -0.90083 D4 -0.97451 0.00105 0.00000 0.02772 0.02776 -0.94675 D5 -3.09068 -0.00049 0.00000 0.00305 0.00287 -3.08781 D6 1.17855 -0.00025 0.00000 0.00664 0.00678 1.18534 D7 1.13401 0.00106 0.00000 0.02663 0.02667 1.16068 D8 -0.98216 -0.00048 0.00000 0.00196 0.00178 -0.98038 D9 -2.99611 -0.00024 0.00000 0.00555 0.00569 -2.99041 D10 -2.61800 -0.00803 0.00000 0.00000 -0.00000 -2.61800 D11 1.41533 -0.00251 0.00000 0.03599 0.03608 1.45141 D12 -0.64647 -0.00231 0.00000 0.04044 0.04043 -0.60605 D13 -0.51976 -0.00349 0.00000 0.04148 0.04143 -0.47833 D14 -2.76962 0.00203 0.00000 0.07748 0.07751 -2.69210 D15 1.45177 0.00223 0.00000 0.08192 0.08186 1.53362 D16 1.46175 -0.00374 0.00000 0.03930 0.03931 1.50107 D17 -0.78810 0.00178 0.00000 0.07529 0.07540 -0.71270 D18 -2.84991 0.00198 0.00000 0.07973 0.07974 -2.77016 D19 -1.06010 0.00132 0.00000 0.01701 0.01713 -1.04296 D20 1.02412 0.00126 0.00000 0.01488 0.01501 1.03913 D21 3.13668 0.00116 0.00000 0.01585 0.01598 -3.13053 D22 1.16685 0.00012 0.00000 -0.00038 -0.00029 1.16656 D23 -3.03212 0.00005 0.00000 -0.00251 -0.00242 -3.03454 D24 -0.91956 -0.00005 0.00000 -0.00154 -0.00145 -0.92100 D25 -3.09813 -0.00114 0.00000 -0.00887 -0.00909 -3.10722 D26 -1.01391 -0.00120 0.00000 -0.01100 -0.01122 -1.02513 D27 1.09865 -0.00130 0.00000 -0.01003 -0.01024 1.08840 D28 -0.96576 0.00014 0.00000 -0.00149 -0.00137 -0.96712 D29 1.12150 0.00001 0.00000 -0.00317 -0.00305 1.11844 D30 -3.07605 0.00017 0.00000 -0.00084 -0.00072 -3.07676 D31 3.10954 0.00039 0.00000 0.00909 0.00907 3.11861 D32 -1.08639 0.00025 0.00000 0.00740 0.00738 -1.07901 D33 0.99926 0.00042 0.00000 0.00974 0.00972 1.00897 D34 1.12436 -0.00043 0.00000 0.00076 0.00066 1.12502 D35 -3.07157 -0.00056 0.00000 -0.00092 -0.00102 -3.07260 D36 -0.98593 -0.00040 0.00000 0.00141 0.00131 -0.98462 Item Value Threshold Converged? Maximum Force 0.003066 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.094634 0.001800 NO RMS Displacement 0.030956 0.001200 NO Predicted change in Energy=-5.268963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949698 -0.410874 1.024740 2 6 0 0.493057 0.064030 0.828301 3 6 0 1.489386 -0.132466 1.997647 4 6 0 2.560350 0.958848 1.990244 5 1 0 3.112603 0.923651 1.041004 6 1 0 2.107766 1.949468 2.085340 7 1 0 3.274324 0.819897 2.807168 8 1 0 -1.501683 -0.308661 0.083572 9 1 0 -1.000589 -1.463058 1.327916 10 1 0 -1.460647 0.180290 1.787511 11 1 0 0.465054 1.133139 0.582042 12 1 0 0.937554 -0.436185 -0.043785 13 6 0 2.084751 -1.539431 2.017370 14 1 0 1.300948 -2.302451 2.045794 15 1 0 2.681083 -1.692862 1.108825 16 1 0 2.734614 -1.681559 2.885405 17 17 0 0.596275 0.083881 3.630837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531556 0.000000 3 C 2.640680 1.548758 0.000000 4 C 3.889573 2.534662 1.529047 0.000000 5 H 4.275922 2.765178 2.159949 1.098762 0.000000 6 H 4.005518 2.782500 2.173599 1.093253 1.775566 7 H 4.747021 3.496098 2.179065 1.093815 1.776585 8 H 1.095871 2.161599 3.555450 4.662842 4.871027 9 H 1.096174 2.193762 2.901550 4.357132 4.764142 10 H 1.091953 2.179578 2.973999 4.100692 4.693024 11 H 2.140439 1.097462 2.157533 2.530549 2.695190 12 H 2.168896 1.099239 2.136401 2.952433 2.785095 13 C 3.386272 2.553128 1.527875 2.543291 2.841926 14 H 3.112238 2.781224 2.178684 3.496463 3.833984 15 H 3.851381 2.820074 2.155222 2.796970 2.652725 16 H 4.318665 3.507611 2.176786 2.793462 3.214313 17 Cl 3.070269 2.804506 1.873970 2.704572 3.707338 6 7 8 9 10 6 H 0.000000 7 H 1.777027 0.000000 8 H 4.704715 5.612652 0.000000 9 H 4.677702 5.067047 1.769780 0.000000 10 H 3.994029 4.885566 1.773179 1.767335 0.000000 11 H 2.371666 3.597403 2.489038 3.073220 2.463615 12 H 3.404983 3.894377 2.445887 2.586974 3.079782 13 C 3.489637 2.757771 4.256393 3.162358 3.947167 14 H 4.327971 3.771335 3.959830 2.552842 3.722515 15 H 3.814294 3.090351 4.523570 3.695338 4.596003 16 H 3.770597 2.560214 5.261305 4.052809 4.719329 17 Cl 2.855448 2.896912 4.139879 3.201006 2.763706 11 12 13 14 15 11 H 0.000000 12 H 1.754336 0.000000 13 C 3.438927 2.604145 0.000000 14 H 3.826823 2.825127 1.094237 0.000000 15 H 3.629679 2.438778 1.097546 1.776030 0.000000 16 H 4.287063 3.655206 1.093621 1.773655 1.777422 17 Cl 3.226966 3.726900 2.730198 2.950170 3.723410 16 17 16 H 0.000000 17 Cl 2.871401 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8980472 2.4359539 1.9071134 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4642254197 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.008764 0.019592 0.008616 Rot= 0.999984 -0.005340 0.000585 -0.001922 Ang= -0.65 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.367795192 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181619 -0.004438167 -0.001562850 2 6 -0.000579385 0.005370794 0.001400170 3 6 -0.003334160 0.001692628 0.003056784 4 6 0.002624169 -0.002655491 -0.002925126 5 1 -0.000017568 -0.000082760 0.000052351 6 1 -0.000014268 -0.000072539 0.000075491 7 1 0.000044854 -0.000020551 0.000052404 8 1 -0.000037833 -0.000039105 -0.000061879 9 1 -0.000031490 0.000052062 -0.000091611 10 1 0.000079350 0.000026510 0.000032148 11 1 0.000057190 0.000110143 -0.000070256 12 1 -0.000132900 -0.000031981 0.000226932 13 6 0.000070166 0.000023972 0.000020864 14 1 -0.000015267 0.000087421 -0.000058302 15 1 0.000081424 0.000017596 -0.000018487 16 1 0.000026396 0.000041070 -0.000045376 17 17 -0.000002298 -0.000081600 -0.000083258 ------------------------------------------------------------------- Cartesian Forces: Max 0.005370794 RMS 0.001405058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004156383 RMS 0.000800561 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 43 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.28D-04 DEPred=-5.27D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.2810D+00 5.9129D-01 Trust test= 1.00D+00 RLast= 1.97D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00326 0.00456 0.01542 0.03718 Eigenvalues --- 0.04406 0.04992 0.05313 0.05355 0.05470 Eigenvalues --- 0.05690 0.05725 0.07163 0.07907 0.08054 Eigenvalues --- 0.11344 0.13057 0.13297 0.13984 0.14173 Eigenvalues --- 0.15136 0.15383 0.16079 0.16175 0.16697 Eigenvalues --- 0.17877 0.19437 0.21452 0.24369 0.28638 Eigenvalues --- 0.30305 0.30685 0.32638 0.33566 0.33818 Eigenvalues --- 0.34008 0.34235 0.34288 0.34414 0.34440 Eigenvalues --- 0.34663 0.34701 0.34817 0.352571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.70990771D-06 EMin= 2.58849958D-03 Quartic linear search produced a step of 0.04945. Iteration 1 RMS(Cart)= 0.00267592 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000616 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89422 0.00003 -0.00001 0.00020 0.00019 2.89441 R2 2.07090 0.00007 -0.00000 0.00021 0.00021 2.07111 R3 2.07147 -0.00007 -0.00000 -0.00027 -0.00027 2.07120 R4 2.06349 0.00000 -0.00002 -0.00002 -0.00003 2.06346 R5 2.92673 -0.00012 0.00026 -0.00037 -0.00011 2.92662 R6 2.07390 0.00012 -0.00001 0.00028 0.00027 2.07417 R7 2.07726 -0.00022 0.00000 -0.00062 -0.00062 2.07664 R8 2.88948 -0.00016 -0.00001 -0.00016 -0.00017 2.88931 R9 2.88726 -0.00009 -0.00001 0.00014 0.00013 2.88739 R10 3.54129 -0.00008 0.00018 -0.00207 -0.00189 3.53940 R11 2.07636 -0.00005 0.00002 -0.00027 -0.00026 2.07610 R12 2.06595 -0.00005 -0.00000 -0.00006 -0.00006 2.06589 R13 2.06701 0.00007 -0.00001 0.00018 0.00016 2.06718 R14 2.06781 -0.00005 0.00003 -0.00018 -0.00015 2.06766 R15 2.07406 0.00006 -0.00001 0.00013 0.00013 2.07419 R16 2.06664 -0.00003 0.00000 -0.00011 -0.00011 2.06654 A1 1.91284 0.00003 -0.00006 0.00018 0.00012 1.91296 A2 1.95718 0.00006 -0.00002 -0.00021 -0.00023 1.95695 A3 1.94176 -0.00012 0.00005 -0.00025 -0.00020 1.94156 A4 1.87934 -0.00006 0.00010 -0.00051 -0.00042 1.87893 A5 1.88993 0.00005 -0.00000 0.00035 0.00035 1.89028 A6 1.88045 0.00004 -0.00006 0.00046 0.00040 1.88085 A7 2.05989 -0.00013 0.00028 -0.00092 -0.00065 2.05924 A8 1.88264 0.00165 0.00146 0.00005 0.00151 1.88415 A9 1.91939 -0.00160 -0.00170 0.00011 -0.00159 1.91780 A10 1.88539 -0.00002 -0.00011 0.00077 0.00064 1.88603 A11 1.85577 0.00011 0.00017 -0.00050 -0.00035 1.85542 A12 1.85001 -0.00001 -0.00012 0.00068 0.00057 1.85058 A13 1.93518 0.00068 0.00069 -0.00072 -0.00005 1.93513 A14 1.95763 0.00011 -0.00004 -0.00039 -0.00043 1.95720 A15 1.91428 -0.00004 0.00025 0.00060 0.00083 1.91511 A16 1.96533 -0.00207 -0.00172 -0.00089 -0.00261 1.96272 A17 1.82930 0.00144 0.00123 0.00069 0.00190 1.83120 A18 1.85540 -0.00002 -0.00028 0.00091 0.00064 1.85604 A19 1.91066 -0.00006 0.00001 -0.00071 -0.00070 1.90996 A20 1.93514 -0.00004 -0.00004 0.00002 -0.00002 1.93512 A21 1.94218 -0.00001 0.00004 -0.00028 -0.00023 1.94195 A22 1.88835 0.00009 -0.00007 0.00096 0.00089 1.88924 A23 1.88923 0.00002 0.00002 0.00025 0.00027 1.88950 A24 1.89691 0.00001 0.00004 -0.00020 -0.00016 1.89675 A25 1.94265 -0.00009 -0.00010 0.00000 -0.00010 1.94255 A26 1.90685 0.00000 0.00002 -0.00035 -0.00034 1.90652 A27 1.94065 -0.00001 0.00007 -0.00022 -0.00015 1.94049 A28 1.88937 0.00004 -0.00003 0.00031 0.00028 1.88965 A29 1.89063 0.00008 -0.00001 0.00074 0.00073 1.89136 A30 1.89232 -0.00002 0.00005 -0.00047 -0.00042 1.89190 D1 -3.03292 0.00086 0.00131 -0.00360 -0.00229 -3.03521 D2 1.10921 -0.00041 0.00008 -0.00401 -0.00394 1.10526 D3 -0.90083 -0.00046 0.00027 -0.00490 -0.00462 -0.90545 D4 -0.94675 0.00084 0.00137 -0.00426 -0.00289 -0.94964 D5 -3.08781 -0.00043 0.00014 -0.00467 -0.00454 -3.09235 D6 1.18534 -0.00048 0.00034 -0.00556 -0.00522 1.18012 D7 1.16068 0.00085 0.00132 -0.00400 -0.00268 1.15800 D8 -0.98038 -0.00042 0.00009 -0.00441 -0.00433 -0.98471 D9 -2.99041 -0.00047 0.00028 -0.00530 -0.00501 -2.99542 D10 -2.61800 -0.00416 -0.00000 0.00000 -0.00000 -2.61800 D11 1.45141 -0.00202 0.00178 0.00206 0.00385 1.45526 D12 -0.60605 -0.00204 0.00200 0.00078 0.00278 -0.60327 D13 -0.47833 -0.00204 0.00205 0.00005 0.00209 -0.47623 D14 -2.69210 0.00009 0.00383 0.00210 0.00594 -2.68616 D15 1.53362 0.00007 0.00405 0.00082 0.00487 1.53849 D16 1.50107 -0.00202 0.00194 0.00094 0.00288 1.50395 D17 -0.71270 0.00012 0.00373 0.00299 0.00673 -0.70598 D18 -2.77016 0.00010 0.00394 0.00171 0.00566 -2.76451 D19 -1.04296 0.00067 0.00085 0.00215 0.00300 -1.03996 D20 1.03913 0.00071 0.00074 0.00290 0.00365 1.04277 D21 -3.13053 0.00069 0.00079 0.00247 0.00327 -3.12726 D22 1.16656 -0.00027 -0.00001 0.00036 0.00035 1.16691 D23 -3.03454 -0.00022 -0.00012 0.00111 0.00099 -3.03354 D24 -0.92100 -0.00024 -0.00007 0.00068 0.00062 -0.92039 D25 -3.10722 -0.00046 -0.00045 0.00141 0.00095 -3.10627 D26 -1.02513 -0.00041 -0.00055 0.00216 0.00159 -1.02354 D27 1.08840 -0.00043 -0.00051 0.00173 0.00122 1.08962 D28 -0.96712 -0.00019 -0.00007 0.00257 0.00251 -0.96462 D29 1.11844 -0.00019 -0.00015 0.00273 0.00258 1.12102 D30 -3.07676 -0.00023 -0.00004 0.00178 0.00175 -3.07502 D31 3.11861 0.00046 0.00045 0.00457 0.00501 3.12362 D32 -1.07901 0.00046 0.00036 0.00472 0.00509 -1.07392 D33 1.00897 0.00043 0.00048 0.00377 0.00425 1.01322 D34 1.12502 -0.00019 0.00003 0.00366 0.00368 1.12871 D35 -3.07260 -0.00020 -0.00005 0.00381 0.00376 -3.06884 D36 -0.98462 -0.00023 0.00006 0.00286 0.00292 -0.98169 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.009183 0.001800 NO RMS Displacement 0.002677 0.001200 NO Predicted change in Energy=-2.956168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950410 -0.409960 1.025247 2 6 0 0.492833 0.063547 0.828232 3 6 0 1.488016 -0.132024 1.998632 4 6 0 2.559962 0.958194 1.990238 5 1 0 3.110357 0.922310 1.040102 6 1 0 2.108509 1.949125 2.087064 7 1 0 3.275020 0.817809 2.806084 8 1 0 -1.502932 -0.306851 0.084361 9 1 0 -1.002003 -1.462249 1.327421 10 1 0 -1.460043 0.181300 1.788798 11 1 0 0.467226 1.131999 0.578253 12 1 0 0.936275 -0.441044 -0.041455 13 6 0 2.085737 -1.538077 2.017382 14 1 0 1.303125 -2.302359 2.041460 15 1 0 2.685470 -1.688176 1.110439 16 1 0 2.733390 -1.680556 2.886938 17 17 0 0.594617 0.082669 3.630733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531657 0.000000 3 C 2.640198 1.548701 0.000000 4 C 3.889185 2.534496 1.528958 0.000000 5 H 4.273756 2.762933 2.159257 1.098627 0.000000 6 H 4.006210 2.783966 2.173479 1.093219 1.776000 7 H 4.746899 3.495908 2.178886 1.093902 1.776718 8 H 1.095983 2.161855 3.555386 4.662597 4.868954 9 H 1.096031 2.193577 2.901761 4.357231 4.762371 10 H 1.091937 2.179513 2.972080 4.099339 4.690224 11 H 2.141758 1.097604 2.158065 2.530504 2.691360 12 H 2.167579 1.098913 2.135853 2.953303 2.784804 13 C 3.387501 2.552768 1.527942 2.541062 2.838737 14 H 3.113243 2.779570 2.178617 3.494777 3.829791 15 H 3.854959 2.820608 2.155085 2.791607 2.645773 16 H 4.318644 3.507173 2.176694 2.792338 3.213693 17 Cl 3.068933 2.804414 1.872967 2.705614 3.707467 6 7 8 9 10 6 H 0.000000 7 H 1.776968 0.000000 8 H 4.705608 5.612616 0.000000 9 H 4.678655 5.067350 1.769484 0.000000 10 H 3.993586 4.884756 1.773481 1.767463 0.000000 11 H 2.374450 3.598007 2.489124 3.074087 2.466498 12 H 3.408464 3.893959 2.446134 2.583332 3.078877 13 C 3.487972 2.754386 4.258055 3.164796 3.947286 14 H 4.327336 3.769412 3.960586 2.555240 3.723909 15 H 3.810070 3.082651 4.528091 3.700754 4.597868 16 H 3.768934 2.557680 5.261932 4.053753 4.717765 17 Cl 2.856299 2.899144 4.138621 3.200189 2.761174 11 12 13 14 15 11 H 0.000000 12 H 1.754568 0.000000 13 C 3.438019 2.600683 0.000000 14 H 3.825508 2.817375 1.094160 0.000000 15 H 3.627287 2.437597 1.097613 1.776203 0.000000 16 H 4.286723 3.652601 1.093564 1.774015 1.777161 17 Cl 3.230318 3.725046 2.730047 2.952309 3.722826 16 17 16 H 0.000000 17 Cl 2.869938 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8981630 2.4376719 1.9068909 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4992960396 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000413 0.000467 -0.000101 Rot= 1.000000 -0.000140 0.000095 -0.000079 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367798405 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001162902 -0.004185359 -0.001666261 2 6 -0.000743124 0.005215290 0.001453064 3 6 -0.002953286 0.001532166 0.002808012 4 6 0.002461342 -0.002532977 -0.002644024 5 1 0.000022606 -0.000010952 0.000020429 6 1 0.000015540 -0.000005597 0.000013385 7 1 0.000030802 0.000003373 0.000010775 8 1 -0.000001705 -0.000007703 -0.000001434 9 1 -0.000014390 -0.000012453 -0.000009570 10 1 0.000012576 0.000008133 0.000009441 11 1 -0.000028553 0.000005901 -0.000005362 12 1 0.000009355 0.000008594 0.000023334 13 6 -0.000000807 -0.000005236 -0.000024033 14 1 -0.000011970 -0.000005454 -0.000015754 15 1 0.000010126 -0.000006804 0.000000461 16 1 0.000005956 0.000000247 0.000001400 17 17 0.000022630 -0.000001167 0.000026138 ------------------------------------------------------------------- Cartesian Forces: Max 0.005215290 RMS 0.001327948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003949916 RMS 0.000757970 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 43 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.21D-06 DEPred=-2.96D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.2810D+00 6.7527D-02 Trust test= 1.09D+00 RLast= 2.25D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00256 0.00319 0.00456 0.01510 0.03571 Eigenvalues --- 0.04404 0.04973 0.05292 0.05350 0.05466 Eigenvalues --- 0.05672 0.05731 0.07124 0.07899 0.08054 Eigenvalues --- 0.11422 0.13063 0.13287 0.14153 0.14234 Eigenvalues --- 0.15148 0.15369 0.16093 0.16189 0.16601 Eigenvalues --- 0.17884 0.19762 0.21530 0.24229 0.28638 Eigenvalues --- 0.30287 0.30770 0.32739 0.33581 0.33797 Eigenvalues --- 0.34006 0.34227 0.34269 0.34379 0.34430 Eigenvalues --- 0.34674 0.34722 0.34748 0.352461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.75382565D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14393 -0.14393 Iteration 1 RMS(Cart)= 0.00042719 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89441 -0.00001 0.00003 -0.00006 -0.00004 2.89438 R2 2.07111 0.00000 0.00003 -0.00002 0.00001 2.07112 R3 2.07120 0.00001 -0.00004 0.00007 0.00003 2.07123 R4 2.06346 0.00001 -0.00000 0.00001 0.00000 2.06347 R5 2.92662 0.00002 -0.00002 0.00016 0.00015 2.92677 R6 2.07417 0.00001 0.00004 -0.00001 0.00003 2.07420 R7 2.07664 -0.00002 -0.00009 0.00002 -0.00007 2.07657 R8 2.88931 -0.00003 -0.00002 -0.00006 -0.00008 2.88923 R9 2.88739 0.00002 0.00002 0.00010 0.00012 2.88751 R10 3.53940 0.00001 -0.00027 0.00007 -0.00021 3.53919 R11 2.07610 -0.00001 -0.00004 0.00001 -0.00002 2.07608 R12 2.06589 -0.00001 -0.00001 -0.00002 -0.00003 2.06585 R13 2.06718 0.00003 0.00002 0.00007 0.00009 2.06727 R14 2.06766 0.00001 -0.00002 0.00003 0.00001 2.06768 R15 2.07419 0.00001 0.00002 -0.00000 0.00002 2.07420 R16 2.06654 0.00000 -0.00002 0.00003 0.00001 2.06655 A1 1.91296 0.00001 0.00002 0.00001 0.00003 1.91299 A2 1.95695 0.00002 -0.00003 0.00020 0.00017 1.95712 A3 1.94156 -0.00003 -0.00003 -0.00014 -0.00017 1.94140 A4 1.87893 -0.00002 -0.00006 -0.00008 -0.00014 1.87879 A5 1.89028 0.00001 0.00005 0.00000 0.00005 1.89033 A6 1.88085 0.00000 0.00006 -0.00000 0.00006 1.88091 A7 2.05924 0.00001 -0.00009 -0.00004 -0.00014 2.05910 A8 1.88415 0.00152 0.00022 -0.00040 -0.00018 1.88396 A9 1.91780 -0.00154 -0.00023 0.00043 0.00020 1.91800 A10 1.88603 -0.00003 0.00009 0.00003 0.00012 1.88615 A11 1.85542 0.00004 -0.00005 -0.00002 -0.00007 1.85535 A12 1.85058 -0.00001 0.00008 0.00002 0.00010 1.85068 A13 1.93513 0.00058 -0.00001 -0.00005 -0.00005 1.93507 A14 1.95720 0.00002 -0.00006 -0.00034 -0.00040 1.95680 A15 1.91511 0.00005 0.00012 0.00029 0.00041 1.91552 A16 1.96272 -0.00178 -0.00037 0.00024 -0.00014 1.96258 A17 1.83120 0.00129 0.00027 -0.00011 0.00016 1.83136 A18 1.85604 -0.00006 0.00009 -0.00000 0.00009 1.85612 A19 1.90996 0.00001 -0.00010 0.00014 0.00004 1.91000 A20 1.93512 0.00002 -0.00000 0.00016 0.00016 1.93528 A21 1.94195 0.00001 -0.00003 0.00007 0.00004 1.94198 A22 1.88924 0.00000 0.00013 0.00003 0.00015 1.88940 A23 1.88950 -0.00002 0.00004 -0.00031 -0.00027 1.88923 A24 1.89675 -0.00002 -0.00002 -0.00011 -0.00013 1.89662 A25 1.94255 -0.00001 -0.00001 -0.00003 -0.00004 1.94251 A26 1.90652 0.00001 -0.00005 0.00005 0.00000 1.90652 A27 1.94049 0.00000 -0.00002 0.00006 0.00004 1.94053 A28 1.88965 -0.00001 0.00004 -0.00006 -0.00002 1.88963 A29 1.89136 0.00001 0.00011 -0.00000 0.00010 1.89146 A30 1.89190 -0.00001 -0.00006 -0.00003 -0.00009 1.89181 D1 -3.03521 0.00083 -0.00033 -0.00055 -0.00088 -3.03609 D2 1.10526 -0.00041 -0.00057 -0.00022 -0.00079 1.10447 D3 -0.90545 -0.00042 -0.00067 -0.00025 -0.00091 -0.90636 D4 -0.94964 0.00083 -0.00042 -0.00052 -0.00093 -0.95057 D5 -3.09235 -0.00041 -0.00065 -0.00019 -0.00084 -3.09320 D6 1.18012 -0.00042 -0.00075 -0.00021 -0.00096 1.17915 D7 1.15800 0.00083 -0.00039 -0.00048 -0.00086 1.15714 D8 -0.98471 -0.00041 -0.00062 -0.00015 -0.00077 -0.98548 D9 -2.99542 -0.00042 -0.00072 -0.00017 -0.00089 -2.99632 D10 -2.61800 -0.00395 -0.00000 0.00000 -0.00000 -2.61800 D11 1.45526 -0.00205 0.00055 -0.00002 0.00054 1.45580 D12 -0.60327 -0.00202 0.00040 0.00001 0.00041 -0.60286 D13 -0.47623 -0.00193 0.00030 -0.00055 -0.00025 -0.47648 D14 -2.68616 -0.00003 0.00085 -0.00056 0.00029 -2.68587 D15 1.53849 0.00000 0.00070 -0.00054 0.00017 1.53866 D16 1.50395 -0.00193 0.00041 -0.00053 -0.00011 1.50384 D17 -0.70598 -0.00003 0.00097 -0.00054 0.00043 -0.70555 D18 -2.76451 -0.00000 0.00081 -0.00051 0.00030 -2.76421 D19 -1.03996 0.00065 0.00043 -0.00033 0.00010 -1.03986 D20 1.04277 0.00067 0.00052 -0.00010 0.00042 1.04319 D21 -3.12726 0.00067 0.00047 -0.00008 0.00039 -3.12687 D22 1.16691 -0.00025 0.00005 -0.00063 -0.00058 1.16633 D23 -3.03354 -0.00023 0.00014 -0.00041 -0.00027 -3.03381 D24 -0.92039 -0.00023 0.00009 -0.00039 -0.00030 -0.92069 D25 -3.10627 -0.00044 0.00014 -0.00059 -0.00045 -3.10672 D26 -1.02354 -0.00042 0.00023 -0.00036 -0.00013 -1.02367 D27 1.08962 -0.00042 0.00018 -0.00034 -0.00017 1.08945 D28 -0.96462 -0.00021 0.00036 0.00028 0.00064 -0.96397 D29 1.12102 -0.00022 0.00037 0.00022 0.00060 1.12162 D30 -3.07502 -0.00022 0.00025 0.00026 0.00051 -3.07451 D31 3.12362 0.00042 0.00072 0.00043 0.00115 3.12477 D32 -1.07392 0.00041 0.00073 0.00037 0.00110 -1.07282 D33 1.01322 0.00041 0.00061 0.00040 0.00101 1.01424 D34 1.12871 -0.00018 0.00053 0.00044 0.00097 1.12967 D35 -3.06884 -0.00019 0.00054 0.00038 0.00092 -3.06792 D36 -0.98169 -0.00019 0.00042 0.00042 0.00084 -0.98086 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.175893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950411 -0.409986 1.025311 2 6 0 0.492850 0.063349 0.828171 3 6 0 1.487856 -0.131865 1.998885 4 6 0 2.559851 0.958240 1.990175 5 1 0 3.110334 0.922009 1.040116 6 1 0 2.108652 1.949274 2.086923 7 1 0 3.275057 0.817960 2.805975 8 1 0 -1.503151 -0.306422 0.084596 9 1 0 -1.002302 -1.462405 1.327041 10 1 0 -1.459633 0.181172 1.789219 11 1 0 0.467121 1.131729 0.577827 12 1 0 0.936497 -0.441543 -0.041189 13 6 0 2.085692 -1.537942 2.017364 14 1 0 1.303085 -2.302267 2.040506 15 1 0 2.686049 -1.687568 1.110745 16 1 0 2.732855 -1.680802 2.887230 17 17 0 0.594745 0.082723 3.631033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531637 0.000000 3 C 2.640140 1.548779 0.000000 4 C 3.889080 2.534477 1.528914 0.000000 5 H 4.273650 2.762868 2.159241 1.098615 0.000000 6 H 4.006369 2.784238 2.173540 1.093202 1.776076 7 H 4.746914 3.495972 2.178910 1.093951 1.776574 8 H 1.095990 2.161864 3.555432 4.662466 4.868913 9 H 1.096047 2.193691 2.902171 4.357546 4.762514 10 H 1.091939 2.179378 2.971472 4.098838 4.689840 11 H 2.141617 1.097619 2.158234 2.530681 2.691518 12 H 2.167680 1.098874 2.135837 2.953152 2.784612 13 C 3.387385 2.552540 1.528006 2.540962 2.838356 14 H 3.112811 2.778916 2.178650 3.494695 3.829214 15 H 3.855302 2.820581 2.155150 2.790990 2.644787 16 H 4.318352 3.507051 2.176783 2.792701 3.213867 17 Cl 3.069211 2.804781 1.872859 2.705658 3.707484 6 7 8 9 10 6 H 0.000000 7 H 1.776910 0.000000 8 H 4.705592 5.612612 0.000000 9 H 4.679210 5.067851 1.769412 0.000000 10 H 3.993428 4.884320 1.773522 1.767514 0.000000 11 H 2.374947 3.598277 2.488680 3.074094 2.466457 12 H 3.408638 3.893784 2.446623 2.583245 3.078897 13 C 3.487985 2.754409 4.258172 3.165116 3.946737 14 H 4.327435 3.769672 3.960296 2.555232 3.723335 15 H 3.809585 3.081949 4.528791 3.701542 4.597738 16 H 3.769293 2.558202 5.261884 4.053799 4.716941 17 Cl 2.856607 2.899201 4.138819 3.200993 2.760877 11 12 13 14 15 11 H 0.000000 12 H 1.754616 0.000000 13 C 3.437903 2.600073 0.000000 14 H 3.824995 2.816049 1.094167 0.000000 15 H 3.627131 2.437306 1.097622 1.776203 0.000000 16 H 4.286866 3.652164 1.093570 1.774092 1.777114 17 Cl 3.230908 3.725166 2.730092 2.952913 3.722812 16 17 16 H 0.000000 17 Cl 2.869630 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8981100 2.4376393 1.9067456 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4961260029 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000129 -0.000034 0.000247 Rot= 1.000000 0.000007 -0.000018 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367798545 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001148576 -0.004198301 -0.001678296 2 6 -0.000767905 0.005247974 0.001525026 3 6 -0.002912875 0.001474598 0.002723802 4 6 0.002521388 -0.002528776 -0.002585343 5 1 0.000004590 -0.000000745 0.000003849 6 1 0.000002025 0.000003155 0.000001223 7 1 0.000004249 0.000000271 0.000002350 8 1 0.000000212 0.000000265 0.000001712 9 1 -0.000000865 -0.000000939 0.000000956 10 1 0.000000306 0.000001789 0.000004113 11 1 -0.000009414 -0.000001231 -0.000001876 12 1 0.000005208 0.000002808 0.000005012 13 6 0.000005443 0.000005811 -0.000006200 14 1 -0.000006087 -0.000005622 -0.000003720 15 1 -0.000001514 -0.000003054 0.000001032 16 1 -0.000001595 -0.000001957 0.000002398 17 17 0.000008258 0.000003953 0.000003964 ------------------------------------------------------------------- Cartesian Forces: Max 0.005247974 RMS 0.001326452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003945139 RMS 0.000756869 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 43 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.40D-07 DEPred=-1.18D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.10D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00250 0.00315 0.00449 0.01538 0.03507 Eigenvalues --- 0.04401 0.04974 0.05246 0.05376 0.05466 Eigenvalues --- 0.05660 0.05747 0.07122 0.07891 0.08055 Eigenvalues --- 0.10711 0.13045 0.13282 0.13964 0.14204 Eigenvalues --- 0.15152 0.15408 0.15970 0.16177 0.16596 Eigenvalues --- 0.17906 0.19472 0.20604 0.24090 0.28679 Eigenvalues --- 0.30282 0.30767 0.32908 0.33615 0.33790 Eigenvalues --- 0.34022 0.34207 0.34280 0.34354 0.34445 Eigenvalues --- 0.34653 0.34717 0.34799 0.352141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.75092203D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36038 -0.38359 0.02321 Iteration 1 RMS(Cart)= 0.00014616 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89438 0.00000 -0.00002 0.00003 0.00001 2.89438 R2 2.07112 -0.00000 -0.00000 -0.00000 -0.00000 2.07112 R3 2.07123 0.00000 0.00002 -0.00001 0.00001 2.07124 R4 2.06347 0.00000 0.00000 0.00001 0.00001 2.06348 R5 2.92677 -0.00000 0.00006 -0.00005 0.00001 2.92677 R6 2.07420 -0.00000 0.00000 -0.00000 0.00000 2.07420 R7 2.07657 -0.00000 -0.00001 -0.00001 -0.00002 2.07655 R8 2.88923 -0.00001 -0.00003 -0.00002 -0.00005 2.88918 R9 2.88751 0.00000 0.00004 -0.00002 0.00002 2.88754 R10 3.53919 -0.00000 -0.00003 0.00000 -0.00003 3.53916 R11 2.07608 -0.00000 -0.00000 0.00000 0.00000 2.07608 R12 2.06585 0.00000 -0.00001 0.00002 0.00001 2.06586 R13 2.06727 0.00000 0.00003 -0.00001 0.00002 2.06729 R14 2.06768 0.00001 0.00001 0.00001 0.00002 2.06770 R15 2.07420 -0.00000 0.00000 -0.00000 -0.00000 2.07420 R16 2.06655 0.00000 0.00001 -0.00000 0.00000 2.06655 A1 1.91299 0.00000 0.00001 0.00002 0.00003 1.91302 A2 1.95712 0.00000 0.00007 -0.00004 0.00003 1.95714 A3 1.94140 -0.00000 -0.00006 0.00001 -0.00005 1.94135 A4 1.87879 -0.00000 -0.00004 0.00004 -0.00000 1.87878 A5 1.89033 0.00000 0.00001 -0.00001 0.00000 1.89033 A6 1.88091 -0.00000 0.00001 -0.00002 -0.00001 1.88090 A7 2.05910 0.00003 -0.00003 -0.00004 -0.00008 2.05902 A8 1.88396 0.00153 -0.00010 0.00002 -0.00009 1.88388 A9 1.91800 -0.00156 0.00011 -0.00001 0.00010 1.91810 A10 1.88615 -0.00005 0.00003 0.00004 0.00007 1.88622 A11 1.85535 0.00005 -0.00002 -0.00000 -0.00002 1.85533 A12 1.85068 -0.00001 0.00002 0.00000 0.00003 1.85071 A13 1.93507 0.00057 -0.00002 0.00004 0.00003 1.93510 A14 1.95680 0.00005 -0.00014 0.00001 -0.00013 1.95667 A15 1.91552 0.00002 0.00013 -0.00002 0.00011 1.91563 A16 1.96258 -0.00178 0.00001 0.00002 0.00004 1.96262 A17 1.83136 0.00129 0.00001 -0.00006 -0.00005 1.83132 A18 1.85612 -0.00006 0.00002 0.00000 0.00002 1.85614 A19 1.91000 0.00000 0.00003 0.00000 0.00003 1.91003 A20 1.93528 0.00000 0.00006 -0.00001 0.00004 1.93532 A21 1.94198 0.00000 0.00002 -0.00002 -0.00000 1.94198 A22 1.88940 -0.00000 0.00004 -0.00002 0.00002 1.88941 A23 1.88923 -0.00000 -0.00010 0.00004 -0.00006 1.88916 A24 1.89662 -0.00000 -0.00004 0.00002 -0.00003 1.89659 A25 1.94251 -0.00000 -0.00001 -0.00002 -0.00003 1.94248 A26 1.90652 0.00000 0.00001 0.00000 0.00001 1.90653 A27 1.94053 0.00000 0.00002 0.00002 0.00004 1.94057 A28 1.88963 -0.00000 -0.00001 -0.00003 -0.00004 1.88959 A29 1.89146 -0.00000 0.00002 -0.00001 0.00001 1.89147 A30 1.89181 -0.00000 -0.00002 0.00003 0.00001 1.89182 D1 -3.03609 0.00083 -0.00027 -0.00001 -0.00027 -3.03636 D2 1.10447 -0.00041 -0.00019 -0.00005 -0.00024 1.10423 D3 -0.90636 -0.00042 -0.00022 -0.00006 -0.00028 -0.90664 D4 -0.95057 0.00083 -0.00027 0.00003 -0.00024 -0.95081 D5 -3.09320 -0.00041 -0.00020 -0.00001 -0.00020 -3.09340 D6 1.17915 -0.00042 -0.00023 -0.00001 -0.00024 1.17891 D7 1.15714 0.00083 -0.00025 -0.00002 -0.00027 1.15687 D8 -0.98548 -0.00041 -0.00018 -0.00006 -0.00023 -0.98572 D9 -2.99632 -0.00042 -0.00021 -0.00007 -0.00027 -2.99659 D10 -2.61800 -0.00395 -0.00000 0.00000 0.00000 -2.61800 D11 1.45580 -0.00206 0.00010 -0.00007 0.00003 1.45583 D12 -0.60286 -0.00203 0.00008 -0.00007 0.00002 -0.60284 D13 -0.47648 -0.00191 -0.00014 0.00002 -0.00011 -0.47659 D14 -2.68587 -0.00002 -0.00003 -0.00005 -0.00008 -2.68595 D15 1.53866 0.00001 -0.00005 -0.00004 -0.00009 1.53857 D16 1.50384 -0.00192 -0.00011 0.00004 -0.00006 1.50378 D17 -0.70555 -0.00004 -0.00000 -0.00002 -0.00003 -0.70558 D18 -2.76421 -0.00001 -0.00002 -0.00002 -0.00004 -2.76425 D19 -1.03986 0.00064 -0.00003 -0.00001 -0.00004 -1.03990 D20 1.04319 0.00064 0.00007 -0.00004 0.00002 1.04322 D21 -3.12687 0.00064 0.00006 -0.00004 0.00002 -3.12685 D22 1.16633 -0.00023 -0.00022 0.00005 -0.00017 1.16616 D23 -3.03381 -0.00023 -0.00012 0.00002 -0.00010 -3.03391 D24 -0.92069 -0.00023 -0.00012 0.00002 -0.00011 -0.92079 D25 -3.10672 -0.00042 -0.00018 0.00003 -0.00015 -3.10687 D26 -1.02367 -0.00042 -0.00008 -0.00000 -0.00009 -1.02376 D27 1.08945 -0.00042 -0.00009 -0.00001 -0.00009 1.08936 D28 -0.96397 -0.00021 0.00017 0.00006 0.00023 -0.96374 D29 1.12162 -0.00021 0.00016 0.00002 0.00017 1.12179 D30 -3.07451 -0.00021 0.00014 0.00008 0.00022 -3.07429 D31 3.12477 0.00041 0.00030 -0.00002 0.00027 3.12505 D32 -1.07282 0.00041 0.00028 -0.00006 0.00021 -1.07261 D33 1.01424 0.00041 0.00027 -0.00001 0.00026 1.01450 D34 1.12967 -0.00019 0.00026 0.00004 0.00030 1.12998 D35 -3.06792 -0.00020 0.00025 -0.00000 0.00024 -3.06768 D36 -0.98086 -0.00020 0.00023 0.00005 0.00029 -0.98057 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-7.974869D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! ! R2 R(1,8) 1.096 -DE/DX = 0.0 ! ! R3 R(1,9) 1.096 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5488 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5289 -DE/DX = 0.0 ! ! R9 R(3,13) 1.528 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8729 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0986 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.606 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1346 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2339 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6465 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.3079 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7682 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9779 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.9432 -DE/DX = 0.0015 ! ! A9 A(1,2,12) 109.8933 -DE/DX = -0.0016 ! ! A10 A(3,2,11) 108.0682 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.3038 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.0363 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8716 -DE/DX = 0.0006 ! ! A14 A(2,3,13) 112.1162 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 109.7513 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.4478 -DE/DX = -0.0018 ! ! A17 A(4,3,17) 104.9294 -DE/DX = 0.0013 ! ! A18 A(13,3,17) 106.3481 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.435 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8834 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2674 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2544 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2448 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6682 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.2977 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2355 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.1844 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2679 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.3729 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3925 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -173.9552 -DE/DX = 0.0008 ! ! D2 D(8,1,2,11) 63.2816 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -51.9308 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -54.4638 -DE/DX = 0.0008 ! ! D5 D(9,1,2,11) -177.227 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 67.5606 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 66.2993 -DE/DX = 0.0008 ! ! D8 D(10,1,2,11) -56.4639 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -171.6763 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -150.0003 -DE/DX = -0.0039 ! ! D11 D(1,2,3,13) 83.4111 -DE/DX = -0.0021 ! ! D12 D(1,2,3,17) -34.5413 -DE/DX = -0.002 ! ! D13 D(11,2,3,4) -27.3003 -DE/DX = -0.0019 ! ! D14 D(11,2,3,13) -153.889 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 88.1587 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 86.1636 -DE/DX = -0.0019 ! ! D17 D(12,2,3,13) -40.4251 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -158.3774 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.5793 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) 59.7704 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) -179.1564 -DE/DX = 0.0006 ! ! D22 D(13,3,4,5) 66.8257 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -173.8246 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -52.7514 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -178.0018 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -58.6521 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 62.4211 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -55.2316 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 64.264 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -176.1562 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 179.0363 -DE/DX = 0.0004 ! ! D32 D(4,3,13,15) -61.4681 -DE/DX = 0.0004 ! ! D33 D(4,3,13,16) 58.1117 -DE/DX = 0.0004 ! ! D34 D(17,3,13,14) 64.7256 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -175.7787 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -56.199 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01184417 RMS(Int)= 0.00788133 Iteration 2 RMS(Cart)= 0.00010495 RMS(Int)= 0.00788111 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00788111 Iteration 1 RMS(Cart)= 0.00794984 RMS(Int)= 0.00527112 Iteration 2 RMS(Cart)= 0.00533160 RMS(Int)= 0.00582533 Iteration 3 RMS(Cart)= 0.00357311 RMS(Int)= 0.00670210 Iteration 4 RMS(Cart)= 0.00239350 RMS(Int)= 0.00743921 Iteration 5 RMS(Cart)= 0.00160282 RMS(Int)= 0.00798081 Iteration 6 RMS(Cart)= 0.00107312 RMS(Int)= 0.00836051 Iteration 7 RMS(Cart)= 0.00071837 RMS(Int)= 0.00862128 Iteration 8 RMS(Cart)= 0.00048085 RMS(Int)= 0.00879849 Iteration 9 RMS(Cart)= 0.00032185 RMS(Int)= 0.00891822 Iteration 10 RMS(Cart)= 0.00021541 RMS(Int)= 0.00899884 Iteration 11 RMS(Cart)= 0.00014417 RMS(Int)= 0.00905300 Iteration 12 RMS(Cart)= 0.00009649 RMS(Int)= 0.00908934 Iteration 13 RMS(Cart)= 0.00006458 RMS(Int)= 0.00911370 Iteration 14 RMS(Cart)= 0.00004322 RMS(Int)= 0.00913002 Iteration 15 RMS(Cart)= 0.00002892 RMS(Int)= 0.00914095 Iteration 16 RMS(Cart)= 0.00001936 RMS(Int)= 0.00914827 Iteration 17 RMS(Cart)= 0.00001295 RMS(Int)= 0.00915317 Iteration 18 RMS(Cart)= 0.00000867 RMS(Int)= 0.00915645 Iteration 19 RMS(Cart)= 0.00000580 RMS(Int)= 0.00915865 Iteration 20 RMS(Cart)= 0.00000388 RMS(Int)= 0.00916012 Iteration 21 RMS(Cart)= 0.00000260 RMS(Int)= 0.00916110 Iteration 22 RMS(Cart)= 0.00000174 RMS(Int)= 0.00916176 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00916220 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00916250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947073 -0.383851 1.035252 2 6 0 0.510329 0.032798 0.814661 3 6 0 1.503623 -0.156913 1.987735 4 6 0 2.532534 0.974074 1.994662 5 1 0 3.093114 0.964135 1.049846 6 1 0 2.042267 1.946422 2.091824 7 1 0 3.244921 0.857441 2.816675 8 1 0 -1.506253 -0.275779 0.098858 9 1 0 -1.034068 -1.428529 1.355488 10 1 0 -1.425706 0.238380 1.794365 11 1 0 0.484369 1.099667 0.557970 12 1 0 0.955761 -0.477436 -0.050647 13 6 0 2.099860 -1.563606 2.011407 14 1 0 1.316293 -2.327054 2.031374 15 1 0 2.704910 -1.715169 1.108235 16 1 0 2.742173 -1.705974 2.884944 17 17 0 0.608094 0.067050 3.617281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531756 0.000000 3 C 2.639061 1.548783 0.000000 4 C 3.856436 2.523434 1.528998 0.000000 5 H 4.259155 2.755628 2.159368 1.098648 0.000000 6 H 3.934802 2.764043 2.173704 1.093281 1.776200 7 H 4.720921 3.487993 2.179030 1.093985 1.776546 8 H 1.095991 2.161989 3.555467 4.633358 4.857566 9 H 1.096117 2.193885 2.908027 4.347608 4.780366 10 H 1.092022 2.179521 2.962198 4.031008 4.636892 11 H 2.116047 1.097622 2.159190 2.504962 2.658169 12 H 2.192878 1.098866 2.134922 2.962496 2.803122 13 C 3.410059 2.550945 1.528020 2.574356 2.881082 14 H 3.145015 2.774684 2.178648 3.518243 3.866836 15 H 3.887765 2.820951 2.155173 2.836810 2.707911 16 H 4.333579 3.505785 2.176827 2.831820 3.258869 17 Cl 3.047743 2.804535 1.872846 2.675641 3.683994 6 7 8 9 10 6 H 0.000000 7 H 1.776982 0.000000 8 H 4.637034 5.589667 0.000000 9 H 4.625616 5.066604 1.769438 0.000000 10 H 3.877205 4.821111 1.773582 1.767648 0.000000 11 H 2.344514 3.575062 2.462766 3.055072 2.432874 12 H 3.412589 3.904317 2.474778 2.615571 3.096424 13 C 3.511422 2.796622 4.280233 3.204681 3.965334 14 H 4.335122 3.804907 3.988622 2.605449 3.762469 15 H 3.848869 3.135076 4.563396 3.758092 4.620510 16 H 3.802486 2.613142 5.277959 4.083651 4.726635 17 Cl 2.813522 2.866801 4.119138 3.170042 2.736553 11 12 13 14 15 11 H 0.000000 12 H 1.754959 0.000000 13 C 3.437341 2.596304 0.000000 14 H 3.821705 2.808180 1.094179 0.000000 15 H 3.627243 2.436086 1.097623 1.776188 0.000000 16 H 4.287669 3.649419 1.093572 1.774107 1.777123 17 Cl 3.231252 3.724384 2.731893 2.957766 3.724010 16 17 16 H 0.000000 17 Cl 2.869533 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8975100 2.4392951 1.9268722 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8695056982 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005337 -0.004740 -0.006691 Rot= 0.999999 -0.001333 -0.000653 -0.000265 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366192636 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001385581 -0.008088082 -0.003400201 2 6 -0.002738784 0.009079039 0.002776728 3 6 -0.006921456 0.005450570 0.004034997 4 6 0.006892372 -0.005695029 -0.004059329 5 1 0.000457076 0.000274273 -0.000167916 6 1 -0.000242758 -0.000799690 -0.000049145 7 1 0.000288390 0.000117491 -0.000069209 8 1 -0.000040171 -0.000047645 -0.000097284 9 1 -0.000540101 -0.000092298 0.000089217 10 1 0.000590229 0.000037629 -0.000278631 11 1 0.002634598 0.000190372 -0.000622328 12 1 -0.002502974 -0.001184253 -0.000045773 13 6 0.002444619 0.002369905 0.000139853 14 1 -0.000290252 0.000545618 -0.000061654 15 1 0.000076928 -0.000069970 -0.000059900 16 1 0.000137271 -0.000081375 -0.000021743 17 17 -0.001630567 -0.002006555 0.001892320 ------------------------------------------------------------------- Cartesian Forces: Max 0.009079039 RMS 0.002821671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008244193 RMS 0.001846953 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 44 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00315 0.00449 0.01543 0.03506 Eigenvalues --- 0.04378 0.04972 0.05245 0.05375 0.05464 Eigenvalues --- 0.05659 0.05747 0.07185 0.07862 0.08052 Eigenvalues --- 0.10703 0.13052 0.13283 0.13951 0.14174 Eigenvalues --- 0.15155 0.15403 0.15963 0.16176 0.16601 Eigenvalues --- 0.17902 0.19460 0.20623 0.24007 0.28685 Eigenvalues --- 0.30273 0.30769 0.32930 0.33612 0.33789 Eigenvalues --- 0.34022 0.34205 0.34281 0.34351 0.34445 Eigenvalues --- 0.34655 0.34716 0.34799 0.352191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04563081D-03 EMin= 2.50328501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03047922 RMS(Int)= 0.00053267 Iteration 2 RMS(Cart)= 0.00055789 RMS(Int)= 0.00012173 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012173 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000776 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000861 Iteration 5 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000923 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000967 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89460 0.00037 0.00000 0.00006 0.00006 2.89466 R2 2.07112 0.00010 0.00000 -0.00001 -0.00001 2.07111 R3 2.07136 0.00016 0.00000 -0.00014 -0.00014 2.07122 R4 2.06362 -0.00043 0.00000 -0.00017 -0.00017 2.06345 R5 2.92678 0.00196 0.00000 0.00540 0.00540 2.93217 R6 2.07420 0.00027 0.00000 -0.00006 -0.00006 2.07414 R7 2.07656 -0.00043 0.00000 -0.00044 -0.00044 2.07611 R8 2.88939 0.00044 0.00000 -0.00072 -0.00072 2.88867 R9 2.88754 -0.00162 0.00000 0.00003 0.00003 2.88756 R10 3.53917 0.00219 0.00000 0.00296 0.00296 3.54212 R11 2.07614 0.00038 0.00000 0.00025 0.00025 2.07640 R12 2.06600 -0.00061 0.00000 -0.00008 -0.00008 2.06593 R13 2.06733 0.00012 0.00000 0.00000 0.00000 2.06734 R14 2.06770 -0.00017 0.00000 0.00076 0.00076 2.06846 R15 2.07421 0.00010 0.00000 -0.00011 -0.00011 2.07409 R16 2.06655 0.00007 0.00000 0.00004 0.00004 2.06659 A1 1.91301 -0.00001 0.00000 -0.00112 -0.00112 1.91189 A2 1.95717 0.00094 0.00000 -0.00001 -0.00001 1.95715 A3 1.94136 -0.00088 0.00000 0.00037 0.00037 1.94173 A4 1.87874 -0.00031 0.00000 0.00179 0.00179 1.88053 A5 1.89032 0.00027 0.00000 0.00009 0.00009 1.89041 A6 1.88093 -0.00001 0.00000 -0.00106 -0.00106 1.87987 A7 2.05761 0.00171 0.00000 0.00501 0.00480 2.06241 A8 1.84997 0.00379 0.00000 0.02869 0.02866 1.87863 A9 1.95280 -0.00493 0.00000 -0.03403 -0.03391 1.91889 A10 1.88742 -0.00193 0.00000 -0.00168 -0.00200 1.88541 A11 1.85416 0.00119 0.00000 0.00411 0.00394 1.85810 A12 1.85121 0.00005 0.00000 -0.00206 -0.00180 1.84941 A13 1.92240 0.00330 0.00000 0.01514 0.01473 1.93713 A14 1.95492 0.00113 0.00000 -0.00234 -0.00233 1.95259 A15 1.91528 -0.00088 0.00000 0.00676 0.00642 1.92169 A16 2.00238 -0.00690 0.00000 -0.03634 -0.03621 1.96617 A17 1.80223 0.00382 0.00000 0.02537 0.02509 1.82732 A18 1.85792 -0.00028 0.00000 -0.00562 -0.00536 1.85256 A19 1.91004 0.00068 0.00000 0.00046 0.00046 1.91050 A20 1.93532 -0.00101 0.00000 -0.00031 -0.00031 1.93501 A21 1.94201 0.00043 0.00000 0.00072 0.00072 1.94273 A22 1.88945 0.00010 0.00000 -0.00086 -0.00086 1.88859 A23 1.88910 -0.00043 0.00000 -0.00036 -0.00037 1.88873 A24 1.89659 0.00023 0.00000 0.00031 0.00031 1.89690 A25 1.94248 -0.00093 0.00000 -0.00241 -0.00241 1.94007 A26 1.90653 0.00020 0.00000 0.00041 0.00041 1.90694 A27 1.94058 0.00032 0.00000 0.00173 0.00173 1.94231 A28 1.88959 0.00026 0.00000 -0.00085 -0.00085 1.88875 A29 1.89147 0.00030 0.00000 0.00019 0.00019 1.89166 A30 1.89182 -0.00014 0.00000 0.00093 0.00093 1.89275 D1 -3.05460 0.00087 0.00000 0.01738 0.01740 -3.03720 D2 1.11304 -0.00073 0.00000 -0.00644 -0.00661 1.10644 D3 -0.89718 -0.00049 0.00000 -0.00338 -0.00323 -0.90042 D4 -0.96909 0.00108 0.00000 0.01887 0.01889 -0.95020 D5 -3.08463 -0.00052 0.00000 -0.00495 -0.00512 -3.08975 D6 1.18832 -0.00028 0.00000 -0.00189 -0.00175 1.18658 D7 1.13866 0.00109 0.00000 0.01776 0.01778 1.15644 D8 -0.97689 -0.00051 0.00000 -0.00606 -0.00622 -0.98311 D9 -2.98711 -0.00026 0.00000 -0.00300 -0.00285 -2.98997 D10 -2.53073 -0.00824 0.00000 0.00000 -0.00000 -2.53073 D11 1.50156 -0.00258 0.00000 0.03829 0.03839 1.53995 D12 -0.55801 -0.00236 0.00000 0.04236 0.04236 -0.51565 D13 -0.43459 -0.00361 0.00000 0.04003 0.03998 -0.39461 D14 -2.68549 0.00206 0.00000 0.07832 0.07837 -2.60712 D15 1.53813 0.00228 0.00000 0.08239 0.08234 1.62047 D16 1.54634 -0.00387 0.00000 0.03888 0.03889 1.58523 D17 -0.70456 0.00180 0.00000 0.07717 0.07728 -0.62727 D18 -2.76412 0.00202 0.00000 0.08124 0.08125 -2.68287 D19 -1.05375 0.00135 0.00000 0.01554 0.01568 -1.03807 D20 1.02941 0.00128 0.00000 0.01458 0.01471 1.04412 D21 -3.14064 0.00117 0.00000 0.01524 0.01538 -3.12526 D22 1.17111 0.00011 0.00000 -0.00426 -0.00417 1.16694 D23 -3.02892 0.00004 0.00000 -0.00522 -0.00513 -3.03405 D24 -0.91579 -0.00007 0.00000 -0.00455 -0.00446 -0.92025 D25 -3.09806 -0.00117 0.00000 -0.01267 -0.01289 -3.11095 D26 -1.01490 -0.00124 0.00000 -0.01363 -0.01386 -1.02876 D27 1.09823 -0.00134 0.00000 -0.01296 -0.01319 1.08504 D28 -0.95904 0.00014 0.00000 -0.00010 0.00004 -0.95900 D29 1.12649 0.00001 0.00000 -0.00238 -0.00224 1.12425 D30 -3.06959 0.00017 0.00000 0.00012 0.00026 -3.06933 D31 3.11592 0.00040 0.00000 0.01162 0.01158 3.12750 D32 -1.08173 0.00027 0.00000 0.00934 0.00930 -1.07243 D33 1.00537 0.00043 0.00000 0.01184 0.01180 1.01717 D34 1.13437 -0.00047 0.00000 0.00324 0.00314 1.13751 D35 -3.06328 -0.00059 0.00000 0.00096 0.00086 -3.06242 D36 -0.97617 -0.00043 0.00000 0.00346 0.00336 -0.97281 Item Value Threshold Converged? Maximum Force 0.003128 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.096350 0.001800 NO RMS Displacement 0.030470 0.001200 NO Predicted change in Energy=-5.424263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963384 -0.373001 1.034744 2 6 0 0.498335 0.029551 0.816328 3 6 0 1.491398 -0.149775 1.994995 4 6 0 2.536594 0.965635 2.004890 5 1 0 3.094809 0.952707 1.058553 6 1 0 2.060592 1.944458 2.107373 7 1 0 3.249563 0.835132 2.824312 8 1 0 -1.511758 -0.289775 0.089468 9 1 0 -1.058962 -1.406647 1.386524 10 1 0 -1.446525 0.274011 1.769770 11 1 0 0.511455 1.085983 0.518873 12 1 0 0.917966 -0.528423 -0.031946 13 6 0 2.117875 -1.543446 2.004619 14 1 0 1.348792 -2.322274 2.011650 15 1 0 2.728347 -1.672203 1.101629 16 1 0 2.759400 -1.684309 2.879004 17 17 0 0.590650 0.028031 3.629146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531789 0.000000 3 C 2.645348 1.551640 0.000000 4 C 3.870785 2.538392 1.528618 0.000000 5 H 4.269309 2.766327 2.159471 1.098783 0.000000 6 H 3.957977 2.788245 2.173114 1.093241 1.775725 7 H 4.734033 3.500031 2.179209 1.093987 1.776422 8 H 1.095987 2.161196 3.559435 4.651242 4.868608 9 H 1.096041 2.193847 2.907628 4.351796 4.788312 10 H 1.091931 2.179746 2.976863 4.049551 4.646523 11 H 2.137734 1.097588 2.160167 2.514740 2.642487 12 H 2.168285 1.098632 2.140254 3.000144 2.849838 13 C 3.435805 2.551326 1.528033 2.543780 2.842573 14 H 3.178076 2.771850 2.177239 3.495893 3.831771 15 H 3.914240 2.819630 2.155443 2.794788 2.650718 16 H 4.356598 3.507758 2.178095 2.799272 3.221862 17 Cl 3.050701 2.814333 1.874410 2.702593 3.705913 6 7 8 9 10 6 H 0.000000 7 H 1.777149 0.000000 8 H 4.671769 5.604906 0.000000 9 H 4.634776 5.065195 1.770531 0.000000 10 H 3.899261 4.845633 1.773563 1.766831 0.000000 11 H 2.379104 3.588204 2.484047 3.071194 2.461245 12 H 3.463729 3.931136 2.444433 2.586808 3.079106 13 C 3.489888 2.758668 4.291122 3.239298 4.007899 14 H 4.326757 3.773932 4.001072 2.650743 3.822695 15 H 3.812828 3.086427 4.573190 3.807282 4.654429 16 H 3.775142 2.567262 5.288575 4.109074 4.770243 17 Cl 2.854683 2.892921 4.129218 3.131913 2.769092 11 12 13 14 15 11 H 0.000000 12 H 1.753556 0.000000 13 C 3.420807 2.572479 0.000000 14 H 3.813887 2.753143 1.094583 0.000000 15 H 3.586336 2.422954 1.097563 1.775923 0.000000 16 H 4.277615 3.633261 1.093594 1.774576 1.777688 17 Cl 3.286234 3.717576 2.727828 2.952119 3.721409 16 17 16 H 0.000000 17 Cl 2.863267 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8906853 2.4410604 1.9061265 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3999452747 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.17D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.008554 0.019032 0.008972 Rot= 0.999984 -0.005205 0.000573 -0.001905 Ang= -0.64 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.366745587 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065245 -0.004722627 -0.001449724 2 6 -0.000619371 0.006017829 0.001384819 3 6 -0.003437812 0.001304314 0.003144227 4 6 0.003009495 -0.002552239 -0.002896680 5 1 -0.000067024 -0.000046169 0.000010570 6 1 -0.000026474 -0.000041288 0.000023670 7 1 -0.000046890 -0.000005986 0.000017659 8 1 -0.000025077 -0.000007760 -0.000038000 9 1 -0.000012188 0.000076053 -0.000102053 10 1 0.000024830 0.000025970 0.000024916 11 1 0.000210062 0.000047055 -0.000083543 12 1 -0.000159670 -0.000111519 0.000124462 13 6 0.000009487 -0.000043385 0.000061258 14 1 0.000098120 0.000107851 0.000015953 15 1 0.000063673 0.000033757 -0.000026453 16 1 0.000034113 0.000052003 -0.000044469 17 17 -0.000120519 -0.000133859 -0.000166612 ------------------------------------------------------------------- Cartesian Forces: Max 0.006017829 RMS 0.001479676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004264577 RMS 0.000822040 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 44 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.53D-04 DEPred=-5.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.2810D+00 5.9222D-01 Trust test= 1.02D+00 RLast= 1.97D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00315 0.00449 0.01510 0.03508 Eigenvalues --- 0.04400 0.04975 0.05245 0.05375 0.05466 Eigenvalues --- 0.05663 0.05747 0.07170 0.07904 0.08058 Eigenvalues --- 0.10547 0.13043 0.13283 0.13932 0.14189 Eigenvalues --- 0.15164 0.15450 0.15957 0.16177 0.16591 Eigenvalues --- 0.17941 0.19317 0.20648 0.24063 0.28704 Eigenvalues --- 0.30291 0.30763 0.32945 0.33623 0.33790 Eigenvalues --- 0.34024 0.34208 0.34277 0.34355 0.34445 Eigenvalues --- 0.34651 0.34734 0.34809 0.352001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.41605041D-06 EMin= 2.50416004D-03 Quartic linear search produced a step of 0.06977. Iteration 1 RMS(Cart)= 0.00303343 RMS(Int)= 0.00001075 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000914 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89466 -0.00001 0.00000 -0.00002 -0.00001 2.89465 R2 2.07111 0.00004 -0.00000 0.00011 0.00011 2.07122 R3 2.07122 -0.00010 -0.00001 -0.00033 -0.00034 2.07088 R4 2.06345 0.00002 -0.00001 0.00010 0.00009 2.06354 R5 2.93217 -0.00005 0.00038 -0.00022 0.00015 2.93233 R6 2.07414 0.00007 -0.00000 0.00009 0.00008 2.07422 R7 2.07611 -0.00010 -0.00003 -0.00019 -0.00022 2.07590 R8 2.88867 0.00001 -0.00005 0.00041 0.00036 2.88903 R9 2.88756 -0.00005 0.00000 0.00012 0.00012 2.88768 R10 3.54212 -0.00010 0.00021 -0.00212 -0.00191 3.54021 R11 2.07640 -0.00004 0.00002 -0.00027 -0.00026 2.07614 R12 2.06593 -0.00002 -0.00001 0.00003 0.00002 2.06595 R13 2.06734 -0.00002 0.00000 -0.00006 -0.00006 2.06728 R14 2.06846 -0.00015 0.00005 -0.00036 -0.00031 2.06815 R15 2.07409 0.00005 -0.00001 0.00010 0.00010 2.07419 R16 2.06659 -0.00002 0.00000 -0.00005 -0.00005 2.06654 A1 1.91189 0.00001 -0.00008 0.00002 -0.00005 1.91184 A2 1.95715 0.00003 -0.00000 -0.00054 -0.00054 1.95661 A3 1.94173 -0.00005 0.00003 0.00035 0.00038 1.94211 A4 1.88053 -0.00004 0.00012 -0.00033 -0.00021 1.88032 A5 1.89041 0.00002 0.00001 0.00003 0.00003 1.89044 A6 1.87987 0.00003 -0.00007 0.00047 0.00040 1.88027 A7 2.06241 0.00005 0.00033 -0.00029 0.00003 2.06243 A8 1.87863 0.00174 0.00200 0.00106 0.00306 1.88169 A9 1.91889 -0.00175 -0.00237 -0.00068 -0.00304 1.91586 A10 1.88541 -0.00016 -0.00014 0.00029 0.00013 1.88554 A11 1.85810 0.00011 0.00028 -0.00066 -0.00039 1.85771 A12 1.84941 -0.00001 -0.00013 0.00034 0.00024 1.84964 A13 1.93713 0.00054 0.00103 -0.00150 -0.00050 1.93663 A14 1.95259 0.00038 -0.00016 0.00080 0.00063 1.95323 A15 1.92169 -0.00018 0.00045 -0.00048 -0.00006 1.92164 A16 1.96617 -0.00218 -0.00253 -0.00057 -0.00309 1.96308 A17 1.82732 0.00159 0.00175 0.00091 0.00264 1.82995 A18 1.85256 -0.00007 -0.00037 0.00095 0.00060 1.85316 A19 1.91050 -0.00008 0.00003 -0.00083 -0.00079 1.90970 A20 1.93501 -0.00004 -0.00002 -0.00001 -0.00004 1.93497 A21 1.94273 -0.00002 0.00005 -0.00023 -0.00018 1.94255 A22 1.88859 0.00006 -0.00006 0.00043 0.00037 1.88896 A23 1.88873 0.00007 -0.00003 0.00075 0.00073 1.88946 A24 1.89690 0.00002 0.00002 -0.00007 -0.00004 1.89685 A25 1.94007 0.00002 -0.00017 0.00072 0.00055 1.94061 A26 1.90694 -0.00003 0.00003 -0.00035 -0.00032 1.90663 A27 1.94231 -0.00004 0.00012 -0.00065 -0.00053 1.94178 A28 1.88875 0.00003 -0.00006 0.00043 0.00037 1.88912 A29 1.89166 0.00003 0.00001 0.00029 0.00030 1.89197 A30 1.89275 -0.00001 0.00006 -0.00043 -0.00037 1.89238 D1 -3.03720 0.00086 0.00121 -0.00480 -0.00358 -3.04078 D2 1.10644 -0.00042 -0.00046 -0.00588 -0.00635 1.10009 D3 -0.90042 -0.00046 -0.00023 -0.00651 -0.00672 -0.90714 D4 -0.95020 0.00084 0.00132 -0.00555 -0.00423 -0.95443 D5 -3.08975 -0.00044 -0.00036 -0.00663 -0.00700 -3.09675 D6 1.18658 -0.00048 -0.00012 -0.00726 -0.00737 1.17921 D7 1.15644 0.00086 0.00124 -0.00507 -0.00383 1.15261 D8 -0.98311 -0.00042 -0.00043 -0.00615 -0.00660 -0.98971 D9 -2.98997 -0.00046 -0.00020 -0.00678 -0.00697 -2.99694 D10 -2.53073 -0.00426 -0.00000 0.00000 0.00000 -2.53073 D11 1.53995 -0.00208 0.00268 0.00132 0.00400 1.54395 D12 -0.51565 -0.00211 0.00296 -0.00006 0.00289 -0.51275 D13 -0.39461 -0.00202 0.00279 0.00147 0.00425 -0.39036 D14 -2.60712 0.00017 0.00547 0.00279 0.00826 -2.59886 D15 1.62047 0.00014 0.00574 0.00141 0.00715 1.62762 D16 1.58523 -0.00204 0.00271 0.00168 0.00439 1.58963 D17 -0.62727 0.00014 0.00539 0.00299 0.00840 -0.61888 D18 -2.68287 0.00011 0.00567 0.00162 0.00729 -2.67558 D19 -1.03807 0.00060 0.00109 -0.00025 0.00085 -1.03722 D20 1.04412 0.00059 0.00103 -0.00025 0.00078 1.04491 D21 -3.12526 0.00058 0.00107 -0.00050 0.00058 -3.12468 D22 1.16694 -0.00018 -0.00029 -0.00082 -0.00111 1.16583 D23 -3.03405 -0.00018 -0.00036 -0.00083 -0.00118 -3.03523 D24 -0.92025 -0.00020 -0.00031 -0.00108 -0.00138 -0.92163 D25 -3.11095 -0.00040 -0.00090 0.00056 -0.00036 -3.11131 D26 -1.02876 -0.00040 -0.00097 0.00055 -0.00043 -1.02919 D27 1.08504 -0.00041 -0.00092 0.00031 -0.00063 1.08441 D28 -0.95900 -0.00023 0.00000 -0.00253 -0.00252 -0.96152 D29 1.12425 -0.00020 -0.00016 -0.00177 -0.00192 1.12233 D30 -3.06933 -0.00026 0.00002 -0.00294 -0.00291 -3.07224 D31 3.12750 0.00048 0.00081 -0.00070 0.00010 3.12760 D32 -1.07243 0.00051 0.00065 0.00006 0.00070 -1.07173 D33 1.01717 0.00046 0.00082 -0.00112 -0.00029 1.01688 D34 1.13751 -0.00028 0.00022 -0.00206 -0.00184 1.13567 D35 -3.06242 -0.00025 0.00006 -0.00130 -0.00125 -3.06366 D36 -0.97281 -0.00030 0.00023 -0.00247 -0.00224 -0.97505 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.009793 0.001800 NO RMS Displacement 0.003034 0.001200 NO Predicted change in Energy=-4.412590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964590 -0.371360 1.034656 2 6 0 0.497691 0.029404 0.816757 3 6 0 1.489943 -0.149966 1.996207 4 6 0 2.536146 0.964768 2.005092 5 1 0 3.093490 0.950163 1.058423 6 1 0 2.060900 1.944022 2.107080 7 1 0 3.249007 0.834187 2.824554 8 1 0 -1.513134 -0.284827 0.089709 9 1 0 -1.061131 -1.405839 1.383143 10 1 0 -1.446743 0.274213 1.771664 11 1 0 0.515295 1.084707 0.515390 12 1 0 0.915189 -0.533605 -0.029089 13 6 0 2.119674 -1.542245 2.004930 14 1 0 1.352943 -2.323153 2.012636 15 1 0 2.729927 -1.668894 1.101433 16 1 0 2.762620 -1.681088 2.878562 17 17 0 0.587920 0.025171 3.628782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531782 0.000000 3 C 2.645435 1.551721 0.000000 4 C 3.870676 2.538177 1.528807 0.000000 5 H 4.267903 2.764845 2.158954 1.098648 0.000000 6 H 3.957862 2.788246 2.173263 1.093252 1.775860 7 H 4.734076 3.499809 2.179225 1.093957 1.776754 8 H 1.096045 2.161194 3.559690 4.650467 4.866681 9 H 1.095861 2.193318 2.908787 4.352815 4.787176 10 H 1.091979 2.180046 2.975646 4.049044 4.645356 11 H 2.140053 1.097632 2.160364 2.513450 2.638195 12 H 2.165974 1.098517 2.139940 3.001751 2.851183 13 C 3.438762 2.551992 1.528096 2.541369 2.838359 14 H 3.183849 2.774186 2.177563 3.494345 3.828135 15 H 3.916313 2.819243 2.155301 2.791115 2.644520 16 H 4.359756 3.508094 2.177749 2.795495 3.216498 17 Cl 3.049100 2.813475 1.873398 2.704588 3.706782 6 7 8 9 10 6 H 0.000000 7 H 1.777105 0.000000 8 H 4.670254 5.604423 0.000000 9 H 4.636025 5.066821 1.770296 0.000000 10 H 3.899272 4.844813 1.773671 1.766981 0.000000 11 H 2.379242 3.587224 2.484221 3.072610 2.466722 12 H 3.466195 3.932028 2.443922 2.580897 3.077987 13 C 3.488258 2.755831 4.294935 3.243878 4.009147 14 H 4.326535 3.771348 4.008344 2.658096 3.826568 15 H 3.809473 3.082857 4.576330 3.810601 4.655045 16 H 3.772137 2.562440 5.292383 4.114986 4.771495 17 Cl 2.857838 2.895285 4.127416 3.132100 2.766001 11 12 13 14 15 11 H 0.000000 12 H 1.753655 0.000000 13 C 3.419595 2.570092 0.000000 14 H 3.815351 2.750046 1.094420 0.000000 15 H 3.581949 2.420792 1.097614 1.776072 0.000000 16 H 4.276058 3.630999 1.093567 1.774617 1.777472 17 Cl 3.289544 3.714748 2.727629 2.951578 3.720960 16 17 16 H 0.000000 17 Cl 2.864170 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8903811 2.4424778 1.9056203 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4185009664 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.17D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000287 0.001102 -0.000351 Rot= 1.000000 -0.000342 0.000188 -0.000121 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366750201 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001747 -0.004311538 -0.001459561 2 6 -0.000537704 0.005532792 0.001224461 3 6 -0.003096687 0.001259414 0.002880474 4 6 0.002634006 -0.002440628 -0.002636076 5 1 -0.000006646 -0.000009061 -0.000000191 6 1 -0.000000458 0.000001105 0.000009587 7 1 -0.000001375 0.000001353 0.000003655 8 1 0.000001090 -0.000004296 -0.000017244 9 1 -0.000008662 -0.000000704 -0.000015058 10 1 -0.000003219 -0.000001770 -0.000010107 11 1 -0.000021461 -0.000005005 -0.000000508 12 1 0.000005798 0.000007743 -0.000000681 13 6 -0.000036304 -0.000052075 0.000031510 14 1 0.000029701 0.000018140 0.000007430 15 1 0.000015322 0.000009846 -0.000001449 16 1 0.000012492 0.000008597 -0.000002563 17 17 0.000012360 -0.000013912 -0.000013678 ------------------------------------------------------------------- Cartesian Forces: Max 0.005532792 RMS 0.001353634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003967021 RMS 0.000761025 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 44 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.61D-06 DEPred=-4.41D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 1.2810D+00 7.9959D-02 Trust test= 1.05D+00 RLast= 2.67D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00252 0.00315 0.00448 0.01490 0.03501 Eigenvalues --- 0.04404 0.04974 0.05244 0.05371 0.05467 Eigenvalues --- 0.05653 0.05717 0.07178 0.07903 0.08061 Eigenvalues --- 0.10578 0.13045 0.13280 0.13870 0.14184 Eigenvalues --- 0.15126 0.15445 0.15848 0.16179 0.16610 Eigenvalues --- 0.17919 0.19073 0.20444 0.24123 0.28727 Eigenvalues --- 0.30280 0.30799 0.33083 0.33692 0.33793 Eigenvalues --- 0.34026 0.34218 0.34269 0.34401 0.34444 Eigenvalues --- 0.34660 0.34704 0.34778 0.351771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.25406003D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00880 -0.00880 Iteration 1 RMS(Cart)= 0.00046535 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89465 -0.00003 -0.00000 -0.00011 -0.00011 2.89454 R2 2.07122 0.00001 0.00000 0.00004 0.00004 2.07127 R3 2.07088 -0.00000 -0.00000 -0.00000 -0.00001 2.07087 R4 2.06354 -0.00001 0.00000 -0.00001 -0.00001 2.06353 R5 2.93233 0.00007 0.00000 0.00021 0.00022 2.93254 R6 2.07422 -0.00001 0.00000 -0.00002 -0.00002 2.07421 R7 2.07590 -0.00000 -0.00000 -0.00000 -0.00001 2.07589 R8 2.88903 -0.00000 0.00000 0.00006 0.00007 2.88909 R9 2.88768 0.00002 0.00000 0.00005 0.00006 2.88774 R10 3.54021 -0.00002 -0.00002 -0.00026 -0.00028 3.53993 R11 2.07614 -0.00000 -0.00000 -0.00002 -0.00002 2.07613 R12 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06594 R13 2.06728 0.00000 -0.00000 0.00001 0.00001 2.06729 R14 2.06815 -0.00003 -0.00000 -0.00009 -0.00009 2.06806 R15 2.07419 0.00001 0.00000 0.00002 0.00002 2.07421 R16 2.06654 0.00000 -0.00000 0.00001 0.00001 2.06656 A1 1.91184 -0.00002 -0.00000 -0.00013 -0.00013 1.91171 A2 1.95661 0.00001 -0.00000 0.00011 0.00011 1.95672 A3 1.94211 0.00001 0.00000 0.00007 0.00007 1.94218 A4 1.88032 -0.00001 -0.00000 -0.00010 -0.00010 1.88021 A5 1.89044 0.00000 0.00000 -0.00001 -0.00001 1.89043 A6 1.88027 -0.00000 0.00000 0.00005 0.00006 1.88033 A7 2.06243 0.00011 0.00000 0.00022 0.00022 2.06266 A8 1.88169 0.00150 0.00003 -0.00019 -0.00017 1.88152 A9 1.91586 -0.00158 -0.00003 0.00006 0.00003 1.91589 A10 1.88554 -0.00006 0.00000 -0.00006 -0.00006 1.88548 A11 1.85771 0.00002 -0.00000 -0.00004 -0.00004 1.85766 A12 1.84964 -0.00000 0.00000 -0.00001 -0.00001 1.84964 A13 1.93663 0.00050 -0.00000 -0.00040 -0.00040 1.93622 A14 1.95323 0.00014 0.00001 0.00029 0.00029 1.95352 A15 1.92164 0.00002 -0.00000 0.00006 0.00006 1.92169 A16 1.96308 -0.00181 -0.00003 -0.00012 -0.00015 1.96293 A17 1.82995 0.00133 0.00002 0.00023 0.00026 1.83021 A18 1.85316 -0.00010 0.00001 -0.00004 -0.00003 1.85312 A19 1.90970 -0.00002 -0.00001 -0.00011 -0.00011 1.90959 A20 1.93497 0.00000 -0.00000 -0.00000 -0.00000 1.93497 A21 1.94255 0.00000 -0.00000 0.00002 0.00002 1.94257 A22 1.88896 0.00001 0.00000 0.00008 0.00009 1.88904 A23 1.88946 0.00001 0.00001 0.00004 0.00005 1.88950 A24 1.89685 -0.00000 -0.00000 -0.00004 -0.00004 1.89682 A25 1.94061 0.00002 0.00000 0.00017 0.00017 1.94079 A26 1.90663 -0.00001 -0.00000 -0.00006 -0.00007 1.90656 A27 1.94178 -0.00001 -0.00000 -0.00015 -0.00015 1.94162 A28 1.88912 0.00000 0.00000 0.00012 0.00013 1.88925 A29 1.89197 -0.00000 0.00000 0.00003 0.00004 1.89201 A30 1.89238 -0.00000 -0.00000 -0.00011 -0.00011 1.89226 D1 -3.04078 0.00084 -0.00003 0.00003 -0.00000 -3.04079 D2 1.10009 -0.00042 -0.00006 0.00011 0.00006 1.10014 D3 -0.90714 -0.00041 -0.00006 0.00020 0.00014 -0.90700 D4 -0.95443 0.00083 -0.00004 -0.00011 -0.00015 -0.95459 D5 -3.09675 -0.00043 -0.00006 -0.00003 -0.00009 -3.09684 D6 1.17921 -0.00042 -0.00006 0.00005 -0.00001 1.17920 D7 1.15261 0.00084 -0.00003 0.00008 0.00005 1.15266 D8 -0.98971 -0.00042 -0.00006 0.00017 0.00011 -0.98960 D9 -2.99694 -0.00041 -0.00006 0.00025 0.00019 -2.99675 D10 -2.53073 -0.00397 0.00000 0.00000 -0.00000 -2.53073 D11 1.54395 -0.00206 0.00004 0.00025 0.00029 1.54424 D12 -0.51275 -0.00203 0.00003 0.00008 0.00011 -0.51264 D13 -0.39036 -0.00192 0.00004 -0.00016 -0.00012 -0.39047 D14 -2.59886 -0.00001 0.00007 0.00010 0.00017 -2.59869 D15 1.62762 0.00001 0.00006 -0.00007 -0.00001 1.62761 D16 1.58963 -0.00194 0.00004 -0.00021 -0.00017 1.58946 D17 -0.61888 -0.00003 0.00007 0.00004 0.00012 -0.61876 D18 -2.67558 -0.00001 0.00006 -0.00012 -0.00006 -2.67564 D19 -1.03722 0.00063 0.00001 0.00029 0.00030 -1.03692 D20 1.04491 0.00063 0.00001 0.00033 0.00033 1.04524 D21 -3.12468 0.00063 0.00001 0.00030 0.00030 -3.12438 D22 1.16583 -0.00021 -0.00001 0.00026 0.00025 1.16608 D23 -3.03523 -0.00020 -0.00001 0.00030 0.00029 -3.03494 D24 -0.92163 -0.00020 -0.00001 0.00027 0.00026 -0.92138 D25 -3.11131 -0.00042 -0.00000 0.00029 0.00029 -3.11102 D26 -1.02919 -0.00042 -0.00000 0.00033 0.00032 -1.02886 D27 1.08441 -0.00042 -0.00001 0.00030 0.00029 1.08470 D28 -0.96152 -0.00024 -0.00002 -0.00048 -0.00050 -0.96202 D29 1.12233 -0.00023 -0.00002 -0.00026 -0.00028 1.12205 D30 -3.07224 -0.00024 -0.00003 -0.00054 -0.00056 -3.07280 D31 3.12760 0.00043 0.00000 -0.00008 -0.00008 3.12753 D32 -1.07173 0.00044 0.00001 0.00014 0.00015 -1.07159 D33 1.01688 0.00042 -0.00000 -0.00013 -0.00014 1.01674 D34 1.13567 -0.00020 -0.00002 -0.00027 -0.00029 1.13538 D35 -3.06366 -0.00019 -0.00001 -0.00006 -0.00007 -3.06373 D36 -0.97505 -0.00020 -0.00002 -0.00033 -0.00035 -0.97540 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-9.521786D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,8) 1.096 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,10) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5517 -DE/DX = 0.0001 ! ! R6 R(2,11) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5288 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5281 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8734 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0986 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.5404 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1055 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2747 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7343 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.3143 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7314 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1688 -DE/DX = 0.0001 ! ! A8 A(1,2,11) 107.8129 -DE/DX = 0.0015 ! ! A9 A(1,2,12) 109.7704 -DE/DX = -0.0016 ! ! A10 A(3,2,11) 108.0335 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 106.4388 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.9768 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.9606 -DE/DX = 0.0005 ! ! A14 A(2,3,13) 111.9118 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 110.1016 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.4762 -DE/DX = -0.0018 ! ! A17 A(4,3,17) 104.8486 -DE/DX = 0.0013 ! ! A18 A(13,3,17) 106.1782 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.418 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8658 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2999 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2292 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.258 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6816 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.189 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2416 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.2556 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2386 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4017 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4253 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.2241 -DE/DX = 0.0008 ! ! D2 D(8,1,2,11) 63.0304 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -51.9753 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -54.685 -DE/DX = 0.0008 ! ! D5 D(9,1,2,11) -177.4305 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 67.5637 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 66.0394 -DE/DX = 0.0008 ! ! D8 D(10,1,2,11) -56.7061 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -171.7118 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -145.0002 -DE/DX = -0.004 ! ! D11 D(1,2,3,13) 88.4618 -DE/DX = -0.0021 ! ! D12 D(1,2,3,17) -29.3787 -DE/DX = -0.002 ! ! D13 D(11,2,3,4) -22.3658 -DE/DX = -0.0019 ! ! D14 D(11,2,3,13) -148.9038 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 93.2557 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 91.0788 -DE/DX = -0.0019 ! ! D17 D(12,2,3,13) -35.4591 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -153.2997 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.4283 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) 59.8686 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) -179.0311 -DE/DX = 0.0006 ! ! D22 D(13,3,4,5) 66.7971 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -173.906 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -52.8057 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -178.265 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -58.9681 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 62.1322 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -55.0908 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 64.305 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -176.0264 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 179.1984 -DE/DX = 0.0004 ! ! D32 D(4,3,13,15) -61.4058 -DE/DX = 0.0004 ! ! D33 D(4,3,13,16) 58.2628 -DE/DX = 0.0004 ! ! D34 D(17,3,13,14) 65.0692 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -175.535 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -55.8665 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01191504 RMS(Int)= 0.00787973 Iteration 2 RMS(Cart)= 0.00010469 RMS(Int)= 0.00787951 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00787951 Iteration 1 RMS(Cart)= 0.00799572 RMS(Int)= 0.00526823 Iteration 2 RMS(Cart)= 0.00536084 RMS(Int)= 0.00582229 Iteration 3 RMS(Cart)= 0.00359156 RMS(Int)= 0.00669847 Iteration 4 RMS(Cart)= 0.00240503 RMS(Int)= 0.00743475 Iteration 5 RMS(Cart)= 0.00160997 RMS(Int)= 0.00797551 Iteration 6 RMS(Cart)= 0.00107751 RMS(Int)= 0.00835448 Iteration 7 RMS(Cart)= 0.00072105 RMS(Int)= 0.00861463 Iteration 8 RMS(Cart)= 0.00048246 RMS(Int)= 0.00879135 Iteration 9 RMS(Cart)= 0.00032280 RMS(Int)= 0.00891071 Iteration 10 RMS(Cart)= 0.00021597 RMS(Int)= 0.00899104 Iteration 11 RMS(Cart)= 0.00014449 RMS(Int)= 0.00904499 Iteration 12 RMS(Cart)= 0.00009666 RMS(Int)= 0.00908117 Iteration 13 RMS(Cart)= 0.00006467 RMS(Int)= 0.00910542 Iteration 14 RMS(Cart)= 0.00004326 RMS(Int)= 0.00912166 Iteration 15 RMS(Cart)= 0.00002894 RMS(Int)= 0.00913253 Iteration 16 RMS(Cart)= 0.00001936 RMS(Int)= 0.00913981 Iteration 17 RMS(Cart)= 0.00001295 RMS(Int)= 0.00914468 Iteration 18 RMS(Cart)= 0.00000867 RMS(Int)= 0.00914793 Iteration 19 RMS(Cart)= 0.00000580 RMS(Int)= 0.00915011 Iteration 20 RMS(Cart)= 0.00000388 RMS(Int)= 0.00915157 Iteration 21 RMS(Cart)= 0.00000259 RMS(Int)= 0.00915255 Iteration 22 RMS(Cart)= 0.00000174 RMS(Int)= 0.00915320 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00915364 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00915393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959829 -0.344109 1.043690 2 6 0 0.513987 -0.001514 0.804886 3 6 0 1.505556 -0.175326 1.985891 4 6 0 2.507096 0.979701 2.008892 5 1 0 3.072381 0.991657 1.066880 6 1 0 1.992842 1.939064 2.111511 7 1 0 3.217792 0.873129 2.833732 8 1 0 -1.514443 -0.252663 0.102727 9 1 0 -1.091095 -1.368565 1.410166 10 1 0 -1.410262 0.330913 1.774465 11 1 0 0.531150 1.052065 0.497549 12 1 0 0.932694 -0.569488 -0.037032 13 6 0 2.134621 -1.567899 1.999550 14 1 0 1.367675 -2.348543 2.005563 15 1 0 2.748580 -1.696252 1.098795 16 1 0 2.774035 -1.705333 2.876003 17 17 0 0.602368 0.008819 3.616663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531839 0.000000 3 C 2.644684 1.551836 0.000000 4 C 3.834534 2.526835 1.528953 0.000000 5 H 4.247767 2.756885 2.159021 1.098670 0.000000 6 H 3.882188 2.767693 2.173447 1.093328 1.776017 7 H 4.705150 3.491673 2.179414 1.093987 1.776783 8 H 1.096070 2.161164 3.559872 4.617896 4.849421 9 H 1.095923 2.193509 2.915112 4.338180 4.798232 10 H 1.092051 2.180212 2.966981 3.977634 4.585995 11 H 2.114377 1.097625 2.161278 2.488726 2.604927 12 H 2.190981 1.098515 2.139101 3.010736 2.869505 13 C 3.462218 2.550929 1.528126 2.574702 2.881075 14 H 3.218731 2.771092 2.177675 3.517882 3.865758 15 H 3.947609 2.819916 2.155287 2.836779 2.707531 16 H 4.376304 3.507184 2.177672 2.834174 3.261241 17 Cl 3.030711 2.813185 1.873253 2.674982 3.683521 6 7 8 9 10 6 H 0.000000 7 H 1.777167 0.000000 8 H 4.597818 5.578517 0.000000 9 H 4.576348 5.061447 1.770270 0.000000 10 H 3.779004 4.778591 1.773731 1.767146 0.000000 11 H 2.351209 3.564803 2.458181 3.053523 2.433034 12 H 3.468859 3.942601 2.471516 2.613164 3.095429 13 C 3.511614 2.797810 4.317806 3.285172 4.027697 14 H 4.334239 3.806306 4.039814 2.713007 3.866500 15 H 3.848669 3.135584 4.609714 3.866191 4.675670 16 H 3.804779 2.616711 5.309647 4.147447 4.782052 17 Cl 2.815093 2.863644 4.110597 3.103810 2.747384 11 12 13 14 15 11 H 0.000000 12 H 1.753981 0.000000 13 C 3.419261 2.566928 0.000000 14 H 3.812875 2.743435 1.094370 0.000000 15 H 3.582142 2.420153 1.097624 1.776122 0.000000 16 H 4.276777 3.628561 1.093576 1.774608 1.777414 17 Cl 3.289728 3.713898 2.729267 2.956094 3.721982 16 17 16 H 0.000000 17 Cl 2.864093 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8893361 2.4432908 1.9254310 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.7743310851 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005043 -0.004323 -0.005135 Rot= 0.999999 -0.001449 -0.000739 -0.000291 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365152654 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001053426 -0.008264672 -0.002968919 2 6 -0.002172578 0.009352416 0.002206658 3 6 -0.007213053 0.005159565 0.004125302 4 6 0.007054627 -0.005507397 -0.004060814 5 1 0.000442387 0.000279608 -0.000147616 6 1 -0.000233631 -0.000788882 -0.000059272 7 1 0.000274215 0.000142482 -0.000049038 8 1 -0.000045494 -0.000025570 -0.000089366 9 1 -0.000549133 -0.000039024 0.000060033 10 1 0.000575188 0.000021889 -0.000245440 11 1 0.002665092 0.000039881 -0.000656429 12 1 -0.002575713 -0.001088548 0.000005213 13 6 0.002392770 0.002422542 0.000181453 14 1 -0.000274898 0.000554384 -0.000042834 15 1 0.000087845 -0.000074029 -0.000070455 16 1 0.000147903 -0.000068916 -0.000031073 17 17 -0.001628952 -0.002115728 0.001842597 ------------------------------------------------------------------- Cartesian Forces: Max 0.009352416 RMS 0.002825870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008174114 RMS 0.001839983 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 45 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00315 0.00448 0.01497 0.03498 Eigenvalues --- 0.04381 0.04973 0.05244 0.05370 0.05465 Eigenvalues --- 0.05652 0.05717 0.07243 0.07874 0.08058 Eigenvalues --- 0.10570 0.13052 0.13279 0.13858 0.14160 Eigenvalues --- 0.15124 0.15441 0.15844 0.16178 0.16615 Eigenvalues --- 0.17913 0.19069 0.20465 0.24038 0.28733 Eigenvalues --- 0.30273 0.30801 0.33104 0.33690 0.33790 Eigenvalues --- 0.34027 0.34217 0.34269 0.34399 0.34444 Eigenvalues --- 0.34658 0.34701 0.34777 0.351821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.09841563D-03 EMin= 2.52292009D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03190090 RMS(Int)= 0.00055031 Iteration 2 RMS(Cart)= 0.00058913 RMS(Int)= 0.00012632 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012632 Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000707 Iteration 4 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000785 Iteration 5 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000841 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000881 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89476 0.00036 0.00000 -0.00081 -0.00081 2.89394 R2 2.07127 0.00010 0.00000 0.00042 0.00042 2.07169 R3 2.07099 0.00012 0.00000 -0.00051 -0.00051 2.07048 R4 2.06368 -0.00039 0.00000 -0.00013 -0.00013 2.06355 R5 2.93254 0.00195 0.00000 0.00723 0.00723 2.93978 R6 2.07421 0.00026 0.00000 -0.00016 -0.00016 2.07405 R7 2.07589 -0.00042 0.00000 -0.00061 -0.00061 2.07528 R8 2.88930 0.00044 0.00000 0.00015 0.00015 2.88945 R9 2.88774 -0.00161 0.00000 0.00052 0.00052 2.88826 R10 3.53993 0.00218 0.00000 -0.00052 -0.00052 3.53942 R11 2.07619 0.00036 0.00000 -0.00011 -0.00011 2.07607 R12 2.06609 -0.00059 0.00000 -0.00009 -0.00009 2.06600 R13 2.06734 0.00013 0.00000 0.00005 0.00005 2.06739 R14 2.06806 -0.00020 0.00000 -0.00034 -0.00034 2.06772 R15 2.07421 0.00012 0.00000 0.00011 0.00011 2.07432 R16 2.06656 0.00007 0.00000 0.00014 0.00014 2.06670 A1 1.91171 -0.00002 0.00000 -0.00244 -0.00244 1.90927 A2 1.95674 0.00095 0.00000 0.00064 0.00064 1.95738 A3 1.94220 -0.00088 0.00000 0.00129 0.00129 1.94349 A4 1.88017 -0.00031 0.00000 0.00073 0.00073 1.88090 A5 1.89041 0.00027 0.00000 -0.00010 -0.00010 1.89031 A6 1.88035 -0.00001 0.00000 -0.00012 -0.00012 1.88024 A7 2.06130 0.00167 0.00000 0.00692 0.00671 2.06801 A8 1.84769 0.00377 0.00000 0.02829 0.02826 1.87595 A9 1.95041 -0.00490 0.00000 -0.03524 -0.03511 1.91530 A10 1.88663 -0.00194 0.00000 -0.00266 -0.00300 1.88363 A11 1.85648 0.00124 0.00000 0.00443 0.00430 1.86078 A12 1.85015 0.00003 0.00000 -0.00181 -0.00154 1.84861 A13 1.92345 0.00328 0.00000 0.01114 0.01072 1.93417 A14 1.95186 0.00120 0.00000 0.00123 0.00114 1.95299 A15 1.92137 -0.00094 0.00000 0.00661 0.00629 1.92766 A16 2.00274 -0.00694 0.00000 -0.03958 -0.03945 1.96329 A17 1.80131 0.00383 0.00000 0.02887 0.02863 1.82993 A18 1.85488 -0.00029 0.00000 -0.00531 -0.00499 1.84989 A19 1.90960 0.00067 0.00000 -0.00105 -0.00105 1.90855 A20 1.93497 -0.00102 0.00000 -0.00034 -0.00034 1.93463 A21 1.94260 0.00044 0.00000 0.00078 0.00078 1.94338 A22 1.88908 0.00011 0.00000 0.00024 0.00024 1.88931 A23 1.88944 -0.00042 0.00000 0.00050 0.00050 1.88994 A24 1.89681 0.00023 0.00000 -0.00012 -0.00012 1.89670 A25 1.94079 -0.00092 0.00000 -0.00049 -0.00049 1.94029 A26 1.90656 0.00020 0.00000 -0.00038 -0.00038 1.90619 A27 1.94162 0.00031 0.00000 -0.00013 -0.00013 1.94149 A28 1.88925 0.00026 0.00000 0.00064 0.00064 1.88988 A29 1.89200 0.00030 0.00000 0.00072 0.00072 1.89272 A30 1.89226 -0.00014 0.00000 -0.00032 -0.00032 1.89194 D1 -3.05909 0.00083 0.00000 0.01125 0.01129 -3.04780 D2 1.10897 -0.00073 0.00000 -0.01233 -0.01251 1.09646 D3 -0.89749 -0.00049 0.00000 -0.00879 -0.00865 -0.90614 D4 -0.97294 0.00104 0.00000 0.01095 0.01098 -0.96195 D5 -3.08806 -0.00052 0.00000 -0.01264 -0.01282 -3.10088 D6 1.18867 -0.00028 0.00000 -0.00909 -0.00896 1.17971 D7 1.13437 0.00106 0.00000 0.01215 0.01219 1.14656 D8 -0.98076 -0.00050 0.00000 -0.01143 -0.01161 -0.99237 D9 -2.98721 -0.00025 0.00000 -0.00789 -0.00775 -2.99497 D10 -2.44346 -0.00817 0.00000 0.00000 0.00000 -2.44346 D11 1.58993 -0.00249 0.00000 0.04300 0.04312 1.63305 D12 -0.46790 -0.00228 0.00000 0.04456 0.04455 -0.42335 D13 -0.34844 -0.00359 0.00000 0.04010 0.04004 -0.30840 D14 -2.59823 0.00209 0.00000 0.08310 0.08316 -2.51507 D15 1.62713 0.00231 0.00000 0.08466 0.08459 1.71172 D16 1.63204 -0.00385 0.00000 0.03894 0.03895 1.67099 D17 -0.61775 0.00183 0.00000 0.08194 0.08207 -0.53569 D18 -2.67558 0.00205 0.00000 0.08350 0.08350 -2.59208 D19 -1.05082 0.00131 0.00000 0.01623 0.01633 -1.03449 D20 1.03138 0.00124 0.00000 0.01565 0.01575 1.04713 D21 -3.13822 0.00113 0.00000 0.01580 0.01590 -3.12232 D22 1.17103 0.00012 0.00000 -0.00472 -0.00457 1.16646 D23 -3.02995 0.00005 0.00000 -0.00530 -0.00515 -3.03510 D24 -0.91636 -0.00006 0.00000 -0.00515 -0.00500 -0.92137 D25 -3.10218 -0.00116 0.00000 -0.01204 -0.01229 -3.11447 D26 -1.01997 -0.00123 0.00000 -0.01262 -0.01287 -1.03284 D27 1.09361 -0.00134 0.00000 -0.01247 -0.01272 1.08089 D28 -0.95740 0.00015 0.00000 -0.00760 -0.00746 -0.96486 D29 1.12667 0.00003 0.00000 -0.00736 -0.00722 1.11945 D30 -3.06818 0.00018 0.00000 -0.00808 -0.00794 -3.07612 D31 3.11848 0.00039 0.00000 0.00912 0.00910 3.12758 D32 -1.08064 0.00027 0.00000 0.00936 0.00934 -1.07130 D33 1.00769 0.00042 0.00000 0.00864 0.00862 1.01631 D34 1.13978 -0.00049 0.00000 -0.00219 -0.00231 1.13747 D35 -3.05933 -0.00061 0.00000 -0.00195 -0.00207 -3.06140 D36 -0.97100 -0.00046 0.00000 -0.00268 -0.00279 -0.97380 Item Value Threshold Converged? Maximum Force 0.003193 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.094487 0.001800 NO RMS Displacement 0.031891 0.001200 NO Predicted change in Energy=-5.722050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977947 -0.329855 1.040363 2 6 0 0.500614 -0.005341 0.808500 3 6 0 1.491798 -0.171294 1.995977 4 6 0 2.509986 0.969218 2.017458 5 1 0 3.069673 0.975425 1.072123 6 1 0 2.009782 1.935330 2.125535 7 1 0 3.223652 0.850545 2.838109 8 1 0 -1.520254 -0.255473 0.090508 9 1 0 -1.122247 -1.343966 1.429222 10 1 0 -1.431256 0.365854 1.749535 11 1 0 0.559609 1.034415 0.462065 12 1 0 0.890551 -0.619489 -0.014177 13 6 0 2.155870 -1.547888 1.996069 14 1 0 1.408563 -2.347130 1.994850 15 1 0 2.772467 -1.651629 1.093876 16 1 0 2.799437 -1.677249 2.870802 17 17 0 0.584852 -0.035818 3.629116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531408 0.000000 3 C 2.652918 1.555663 0.000000 4 C 3.848114 2.539473 1.529032 0.000000 5 H 4.252998 2.762511 2.158278 1.098611 0.000000 6 H 3.903228 2.788974 2.173237 1.093278 1.776081 7 H 4.720028 3.502398 2.180060 1.094016 1.777080 8 H 1.096292 2.159163 3.565158 4.632045 4.852433 9 H 1.095652 2.193373 2.920547 4.346258 4.804090 10 H 1.091983 2.180701 2.982198 3.996151 4.592258 11 H 2.135354 1.097538 2.162312 2.495490 2.583810 12 H 2.165000 1.098192 2.145483 3.045341 2.910734 13 C 3.495395 2.555317 1.528399 2.541984 2.838278 14 H 3.267395 2.777728 2.177428 3.494540 3.827543 15 H 3.976877 2.820110 2.155294 2.791189 2.643902 16 H 4.408469 3.511830 2.177875 2.795669 3.216357 17 Cl 3.038164 2.822039 1.872979 2.704382 3.706098 6 7 8 9 10 6 H 0.000000 7 H 1.777077 0.000000 8 H 4.626241 5.592605 0.000000 9 H 4.587835 5.068301 1.770701 0.000000 10 H 3.800707 4.805007 1.773793 1.766797 0.000000 11 H 2.383649 3.574426 2.475418 3.069319 2.463351 12 H 3.515416 3.967354 2.440378 2.580624 3.077722 13 C 3.488683 2.757113 4.337671 3.333009 4.073164 14 H 4.326431 3.772368 4.071795 2.780516 3.935103 15 H 3.809499 3.083308 4.624225 3.921213 4.708653 16 H 3.772228 2.563351 5.330217 4.191519 4.830142 17 Cl 2.859476 2.893890 4.123284 3.076520 2.785472 11 12 13 14 15 11 H 0.000000 12 H 1.752634 0.000000 13 C 3.401397 2.550304 0.000000 14 H 3.808543 2.699865 1.094192 0.000000 15 H 3.537055 2.415514 1.097682 1.776432 0.000000 16 H 4.262858 3.617431 1.093650 1.774983 1.777315 17 Cl 3.343089 3.702393 2.724206 2.948133 3.718057 16 17 16 H 0.000000 17 Cl 2.858972 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8841603 2.4414859 1.9025864 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2590127867 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.008545 0.019682 0.010261 Rot= 0.999981 -0.005725 0.000653 -0.001968 Ang= -0.70 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.365727423 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000631018 -0.004721834 -0.001322470 2 6 -0.000002306 0.005640089 0.001175171 3 6 -0.003447107 0.001385824 0.002568615 4 6 0.002758561 -0.002530054 -0.002359680 5 1 0.000021849 0.000051970 0.000026566 6 1 -0.000003991 0.000016785 -0.000046307 7 1 -0.000008900 0.000002427 0.000004150 8 1 -0.000033360 0.000049355 0.000108551 9 1 0.000010966 0.000032436 0.000008361 10 1 0.000016790 0.000038290 0.000114712 11 1 0.000308533 0.000007813 -0.000093895 12 1 -0.000102446 -0.000146976 0.000084006 13 6 0.000271097 0.000383310 -0.000147929 14 1 -0.000120769 -0.000079472 -0.000031073 15 1 -0.000059459 -0.000084338 -0.000035930 16 1 -0.000031744 -0.000019021 -0.000021921 17 17 -0.000208732 -0.000026604 -0.000030928 ------------------------------------------------------------------- Cartesian Forces: Max 0.005640089 RMS 0.001387045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003981641 RMS 0.000774751 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 45 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.75D-04 DEPred=-5.72D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.2810D+00 6.1693D-01 Trust test= 1.00D+00 RLast= 2.06D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00315 0.00448 0.01494 0.03498 Eigenvalues --- 0.04405 0.04974 0.05248 0.05370 0.05466 Eigenvalues --- 0.05660 0.05719 0.07164 0.07915 0.08064 Eigenvalues --- 0.10477 0.13044 0.13278 0.13882 0.14166 Eigenvalues --- 0.15105 0.15435 0.15888 0.16174 0.16576 Eigenvalues --- 0.17882 0.19099 0.20317 0.24057 0.28864 Eigenvalues --- 0.30241 0.30754 0.33203 0.33718 0.33797 Eigenvalues --- 0.34027 0.34229 0.34273 0.34415 0.34446 Eigenvalues --- 0.34657 0.34715 0.34777 0.353121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01398940D-05 EMin= 2.51808788D-03 Quartic linear search produced a step of 0.05652. Iteration 1 RMS(Cart)= 0.00422114 RMS(Int)= 0.00001364 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000787 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89394 0.00021 -0.00005 0.00070 0.00065 2.89459 R2 2.07169 -0.00008 0.00002 -0.00024 -0.00022 2.07147 R3 2.07048 -0.00003 -0.00003 -0.00007 -0.00010 2.07038 R4 2.06355 0.00009 -0.00001 0.00023 0.00023 2.06378 R5 2.93978 -0.00049 0.00041 -0.00148 -0.00107 2.93870 R6 2.07405 0.00005 -0.00001 0.00009 0.00008 2.07413 R7 2.07528 -0.00002 -0.00003 0.00003 -0.00001 2.07528 R8 2.88945 -0.00002 0.00001 -0.00042 -0.00041 2.88904 R9 2.88826 -0.00015 0.00003 -0.00013 -0.00010 2.88815 R10 3.53942 0.00007 -0.00003 0.00033 0.00030 3.53972 R11 2.07607 -0.00001 -0.00001 -0.00004 -0.00005 2.07603 R12 2.06600 0.00001 -0.00001 0.00017 0.00017 2.06616 R13 2.06739 -0.00000 0.00000 -0.00003 -0.00003 2.06736 R14 2.06772 0.00014 -0.00002 0.00045 0.00043 2.06815 R15 2.07432 0.00000 0.00001 0.00003 0.00004 2.07436 R16 2.06670 -0.00003 0.00001 -0.00009 -0.00008 2.06662 A1 1.90927 0.00013 -0.00014 0.00096 0.00082 1.91009 A2 1.95738 -0.00001 0.00004 -0.00081 -0.00078 1.95661 A3 1.94349 -0.00010 0.00007 -0.00015 -0.00007 1.94341 A4 1.88090 -0.00001 0.00004 0.00033 0.00037 1.88126 A5 1.89031 -0.00002 -0.00001 -0.00016 -0.00016 1.89015 A6 1.88024 0.00001 -0.00001 -0.00016 -0.00016 1.88007 A7 2.06801 -0.00041 0.00038 -0.00158 -0.00121 2.06680 A8 1.87595 0.00185 0.00160 0.00221 0.00381 1.87975 A9 1.91530 -0.00149 -0.00198 -0.00072 -0.00270 1.91261 A10 1.88363 -0.00008 -0.00017 0.00066 0.00047 1.88409 A11 1.86078 0.00024 0.00024 -0.00050 -0.00027 1.86051 A12 1.84861 -0.00008 -0.00009 0.00008 0.00001 1.84862 A13 1.93417 0.00101 0.00061 0.00195 0.00253 1.93670 A14 1.95299 -0.00017 0.00006 -0.00164 -0.00158 1.95141 A15 1.92766 -0.00020 0.00036 -0.00062 -0.00028 1.92738 A16 1.96329 -0.00198 -0.00223 0.00011 -0.00212 1.96117 A17 1.82993 0.00125 0.00162 -0.00085 0.00075 1.83069 A18 1.84989 0.00015 -0.00028 0.00103 0.00077 1.85066 A19 1.90855 0.00009 -0.00006 0.00047 0.00041 1.90896 A20 1.93463 -0.00001 -0.00002 0.00044 0.00043 1.93506 A21 1.94338 -0.00001 0.00004 -0.00028 -0.00024 1.94314 A22 1.88931 -0.00005 0.00001 -0.00050 -0.00049 1.88883 A23 1.88994 -0.00003 0.00003 -0.00013 -0.00010 1.88984 A24 1.89670 0.00001 -0.00001 -0.00003 -0.00003 1.89667 A25 1.94029 -0.00009 -0.00003 -0.00057 -0.00059 1.93970 A26 1.90619 0.00008 -0.00002 0.00038 0.00036 1.90655 A27 1.94149 0.00004 -0.00001 0.00070 0.00069 1.94218 A28 1.88988 -0.00005 0.00004 -0.00084 -0.00080 1.88908 A29 1.89272 0.00001 0.00004 -0.00007 -0.00003 1.89269 A30 1.89194 -0.00001 -0.00002 0.00037 0.00035 1.89230 D1 -3.04780 0.00077 0.00064 -0.00898 -0.00834 -3.05614 D2 1.09646 -0.00039 -0.00071 -0.01059 -0.01131 1.08515 D3 -0.90614 -0.00053 -0.00049 -0.01151 -0.01199 -0.91813 D4 -0.96195 0.00084 0.00062 -0.00844 -0.00782 -0.96977 D5 -3.10088 -0.00032 -0.00072 -0.01006 -0.01079 -3.11167 D6 1.17971 -0.00046 -0.00051 -0.01098 -0.01148 1.16824 D7 1.14656 0.00077 0.00069 -0.00932 -0.00863 1.13793 D8 -0.99237 -0.00039 -0.00066 -0.01093 -0.01160 -1.00397 D9 -2.99497 -0.00053 -0.00044 -0.01185 -0.01228 -3.00724 D10 -2.44346 -0.00398 0.00000 0.00000 -0.00000 -2.44347 D11 1.63305 -0.00201 0.00244 -0.00040 0.00204 1.63509 D12 -0.42335 -0.00197 0.00252 -0.00025 0.00227 -0.42108 D13 -0.30840 -0.00185 0.00226 0.00239 0.00465 -0.30375 D14 -2.51507 0.00012 0.00470 0.00199 0.00670 -2.50838 D15 1.71172 0.00016 0.00478 0.00214 0.00692 1.71864 D16 1.67099 -0.00187 0.00220 0.00255 0.00475 1.67574 D17 -0.53569 0.00010 0.00464 0.00215 0.00680 -0.52889 D18 -2.59208 0.00015 0.00472 0.00231 0.00702 -2.58506 D19 -1.03449 0.00066 0.00092 -0.00358 -0.00265 -1.03714 D20 1.04713 0.00064 0.00089 -0.00363 -0.00273 1.04440 D21 -3.12232 0.00064 0.00090 -0.00355 -0.00265 -3.12496 D22 1.16646 -0.00031 -0.00026 -0.00414 -0.00440 1.16207 D23 -3.03510 -0.00032 -0.00029 -0.00419 -0.00447 -3.03958 D24 -0.92137 -0.00032 -0.00028 -0.00411 -0.00439 -0.92575 D25 -3.11447 -0.00036 -0.00069 -0.00336 -0.00407 -3.11854 D26 -1.03284 -0.00037 -0.00073 -0.00341 -0.00415 -1.03699 D27 1.08089 -0.00037 -0.00072 -0.00333 -0.00406 1.07683 D28 -0.96486 -0.00003 -0.00042 -0.00340 -0.00381 -0.96867 D29 1.11945 -0.00009 -0.00041 -0.00454 -0.00494 1.11452 D30 -3.07612 -0.00002 -0.00045 -0.00340 -0.00384 -3.07996 D31 3.12758 0.00032 0.00051 -0.00479 -0.00428 3.12330 D32 -1.07130 0.00026 0.00053 -0.00593 -0.00541 -1.07670 D33 1.01631 0.00033 0.00049 -0.00479 -0.00430 1.01201 D34 1.13747 -0.00027 -0.00013 -0.00443 -0.00457 1.13291 D35 -3.06140 -0.00033 -0.00012 -0.00557 -0.00569 -3.06710 D36 -0.97380 -0.00026 -0.00016 -0.00443 -0.00459 -0.97839 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.011558 0.001800 NO RMS Displacement 0.004221 0.001200 NO Predicted change in Energy=-6.608420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977963 -0.330317 1.040916 2 6 0 0.500712 -0.005698 0.807657 3 6 0 1.490741 -0.169528 1.995648 4 6 0 2.510426 0.969319 2.018968 5 1 0 3.074120 0.973177 1.076034 6 1 0 2.011632 1.936696 2.123071 7 1 0 3.220495 0.850951 2.842755 8 1 0 -1.523041 -0.249858 0.093278 9 1 0 -1.121463 -1.346548 1.424348 10 1 0 -1.428926 0.361402 1.755652 11 1 0 0.563109 1.032143 0.455981 12 1 0 0.888767 -0.625250 -0.011847 13 6 0 2.155700 -1.545633 1.994937 14 1 0 1.408293 -2.345091 1.996781 15 1 0 2.768753 -1.650606 1.090450 16 1 0 2.802247 -1.674441 2.867497 17 17 0 0.581547 -0.035064 3.627804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531753 0.000000 3 C 2.651766 1.555094 0.000000 4 C 3.848960 2.541040 1.528815 0.000000 5 H 4.256725 2.766342 2.158369 1.098586 0.000000 6 H 3.904879 2.790356 2.173418 1.093367 1.775820 7 H 4.719012 3.503240 2.179684 1.093999 1.776983 8 H 1.096176 2.159983 3.564876 4.632875 4.857521 9 H 1.095599 2.193088 2.921534 4.348267 4.806803 10 H 1.092103 2.181045 2.977236 3.994670 4.594951 11 H 2.138539 1.097581 2.162195 2.497783 2.587106 12 H 2.163325 1.098189 2.144782 3.049039 2.917914 13 C 3.493850 2.553432 1.528344 2.539958 2.834128 14 H 3.266069 2.776776 2.177125 3.492922 3.825397 15 H 3.972844 2.815973 2.155525 2.791574 2.641532 16 H 4.408294 3.510657 2.178287 2.791886 3.208292 17 Cl 3.035002 2.821459 1.873139 2.705126 3.706886 6 7 8 9 10 6 H 0.000000 7 H 1.777115 0.000000 8 H 4.625471 5.592185 0.000000 9 H 4.591751 5.068873 1.770802 0.000000 10 H 3.801840 4.799851 1.773691 1.766745 0.000000 11 H 2.386551 3.576482 2.475298 3.071431 2.471283 12 H 3.518845 3.970502 2.443110 2.573704 3.077212 13 C 3.487662 2.756120 4.339179 3.332416 4.067380 14 H 4.325930 3.770204 4.075051 2.779286 3.928493 15 H 3.808973 3.087464 4.623412 3.916339 4.702252 16 H 3.770882 2.559912 5.332339 4.193529 4.825316 17 Cl 2.863075 2.892295 4.119260 3.078222 2.775634 11 12 13 14 15 11 H 0.000000 12 H 1.752674 0.000000 13 C 3.398479 2.545468 0.000000 14 H 3.807114 2.694875 1.094420 0.000000 15 H 3.530518 2.408477 1.097702 1.776119 0.000000 16 H 4.260839 3.612871 1.093607 1.775113 1.777523 17 Cl 3.346601 3.699969 2.725075 2.946179 3.719141 16 17 16 H 0.000000 17 Cl 2.863063 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8841147 2.4441007 1.9026271 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2938327564 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000364 0.000380 -0.001768 Rot= 1.000000 0.000031 0.000278 -0.000080 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365733718 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698008 -0.004192500 -0.001208114 2 6 -0.000158536 0.005315956 0.000883905 3 6 -0.003114352 0.001057766 0.002687669 4 6 0.002566477 -0.002183947 -0.002379291 5 1 -0.000003878 0.000009380 -0.000005481 6 1 -0.000001148 -0.000001337 -0.000010842 7 1 -0.000019637 -0.000005126 -0.000009173 8 1 0.000012320 -0.000003924 0.000004974 9 1 0.000023410 0.000020909 0.000023935 10 1 0.000002465 0.000004777 -0.000003584 11 1 0.000008616 0.000004593 0.000011206 12 1 -0.000006801 -0.000000900 0.000004680 13 6 0.000012572 0.000019392 -0.000032313 14 1 -0.000005685 -0.000020735 -0.000008891 15 1 -0.000019320 0.000006759 0.000024376 16 1 -0.000026111 -0.000014908 0.000020532 17 17 0.000031599 -0.000016158 -0.000003587 ------------------------------------------------------------------- Cartesian Forces: Max 0.005315956 RMS 0.001280757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702369 RMS 0.000709871 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 45 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.30D-06 DEPred=-6.61D-06 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 1.2810D+00 1.2078D-01 Trust test= 9.53D-01 RLast= 4.03D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00269 0.00343 0.00448 0.01403 0.03480 Eigenvalues --- 0.04402 0.04970 0.05245 0.05358 0.05468 Eigenvalues --- 0.05643 0.05692 0.07094 0.07916 0.08066 Eigenvalues --- 0.10540 0.13036 0.13279 0.13883 0.14232 Eigenvalues --- 0.15057 0.15426 0.15805 0.16162 0.16614 Eigenvalues --- 0.17896 0.19154 0.20196 0.24087 0.28800 Eigenvalues --- 0.29986 0.30795 0.33064 0.33618 0.33766 Eigenvalues --- 0.34026 0.34209 0.34273 0.34329 0.34458 Eigenvalues --- 0.34648 0.34737 0.34788 0.351751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.58973663D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78816 0.21184 Iteration 1 RMS(Cart)= 0.00143306 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89459 -0.00001 -0.00014 0.00017 0.00003 2.89462 R2 2.07147 -0.00001 0.00005 -0.00009 -0.00005 2.07143 R3 2.07038 -0.00001 0.00002 -0.00009 -0.00007 2.07031 R4 2.06378 0.00000 -0.00005 0.00008 0.00003 2.06380 R5 2.93870 -0.00003 0.00023 -0.00037 -0.00014 2.93856 R6 2.07413 0.00000 -0.00002 0.00002 0.00001 2.07413 R7 2.07528 -0.00001 0.00000 -0.00002 -0.00002 2.07526 R8 2.88904 0.00003 0.00009 -0.00001 0.00007 2.88912 R9 2.88815 -0.00001 0.00002 0.00001 0.00003 2.88818 R10 3.53972 -0.00002 -0.00006 -0.00005 -0.00012 3.53960 R11 2.07603 0.00000 0.00001 -0.00001 0.00000 2.07603 R12 2.06616 -0.00000 -0.00004 0.00004 0.00000 2.06616 R13 2.06736 -0.00002 0.00001 -0.00006 -0.00006 2.06730 R14 2.06815 0.00002 -0.00009 0.00015 0.00006 2.06821 R15 2.07436 -0.00003 -0.00001 -0.00007 -0.00008 2.07428 R16 2.06662 0.00000 0.00002 -0.00002 -0.00001 2.06661 A1 1.91009 0.00000 -0.00017 0.00031 0.00013 1.91022 A2 1.95661 -0.00003 0.00016 -0.00034 -0.00018 1.95643 A3 1.94341 -0.00000 0.00002 -0.00013 -0.00011 1.94330 A4 1.88126 0.00002 -0.00008 0.00029 0.00021 1.88148 A5 1.89015 0.00000 0.00003 0.00003 0.00007 1.89022 A6 1.88007 0.00001 0.00003 -0.00014 -0.00011 1.87997 A7 2.06680 0.00000 0.00026 -0.00053 -0.00027 2.06653 A8 1.87975 0.00145 -0.00081 0.00100 0.00019 1.87994 A9 1.91261 -0.00145 0.00057 -0.00064 -0.00006 1.91254 A10 1.88409 -0.00004 -0.00010 0.00027 0.00018 1.88427 A11 1.86051 0.00005 0.00006 -0.00012 -0.00007 1.86044 A12 1.84862 -0.00001 -0.00000 0.00007 0.00006 1.84868 A13 1.93670 0.00054 -0.00054 0.00068 0.00015 1.93685 A14 1.95141 0.00001 0.00034 -0.00053 -0.00019 1.95122 A15 1.92738 0.00003 0.00006 0.00008 0.00014 1.92752 A16 1.96117 -0.00165 0.00045 -0.00040 0.00005 1.96122 A17 1.83069 0.00119 -0.00016 0.00020 0.00004 1.83072 A18 1.85066 -0.00007 -0.00016 -0.00001 -0.00017 1.85049 A19 1.90896 0.00001 -0.00009 0.00009 -0.00000 1.90896 A20 1.93506 -0.00000 -0.00009 0.00007 -0.00002 1.93504 A21 1.94314 -0.00001 0.00005 -0.00012 -0.00007 1.94307 A22 1.88883 -0.00001 0.00010 -0.00019 -0.00008 1.88874 A23 1.88984 0.00001 0.00002 0.00009 0.00011 1.88995 A24 1.89667 0.00001 0.00001 0.00006 0.00006 1.89673 A25 1.93970 0.00001 0.00013 -0.00009 0.00004 1.93973 A26 1.90655 -0.00001 -0.00008 0.00011 0.00003 1.90658 A27 1.94218 0.00000 -0.00015 0.00017 0.00002 1.94220 A28 1.88908 -0.00001 0.00017 -0.00026 -0.00010 1.88899 A29 1.89269 -0.00001 0.00001 -0.00017 -0.00017 1.89252 A30 1.89230 0.00001 -0.00007 0.00024 0.00017 1.89246 D1 -3.05614 0.00079 0.00177 0.00118 0.00294 -3.05320 D2 1.08515 -0.00038 0.00240 0.00034 0.00274 1.08789 D3 -0.91813 -0.00039 0.00254 0.00005 0.00259 -0.91554 D4 -0.96977 0.00080 0.00166 0.00153 0.00319 -0.96659 D5 -3.11167 -0.00037 0.00229 0.00069 0.00298 -3.10869 D6 1.16824 -0.00039 0.00243 0.00040 0.00284 1.17107 D7 1.13793 0.00079 0.00183 0.00102 0.00285 1.14078 D8 -1.00397 -0.00038 0.00246 0.00018 0.00264 -1.00132 D9 -3.00724 -0.00040 0.00260 -0.00011 0.00250 -3.00475 D10 -2.44347 -0.00370 0.00000 0.00000 0.00000 -2.44347 D11 1.63509 -0.00195 -0.00043 0.00040 -0.00003 1.63506 D12 -0.42108 -0.00189 -0.00048 0.00070 0.00022 -0.42086 D13 -0.30375 -0.00178 -0.00098 0.00119 0.00021 -0.30354 D14 -2.50838 -0.00003 -0.00142 0.00160 0.00018 -2.50819 D15 1.71864 0.00003 -0.00147 0.00190 0.00043 1.71907 D16 1.67574 -0.00179 -0.00101 0.00134 0.00034 1.67608 D17 -0.52889 -0.00004 -0.00144 0.00175 0.00031 -0.52858 D18 -2.58506 0.00002 -0.00149 0.00204 0.00055 -2.58450 D19 -1.03714 0.00062 0.00056 -0.00023 0.00033 -1.03681 D20 1.04440 0.00061 0.00058 -0.00036 0.00022 1.04462 D21 -3.12496 0.00062 0.00056 -0.00032 0.00024 -3.12472 D22 1.16207 -0.00021 0.00093 -0.00070 0.00023 1.16230 D23 -3.03958 -0.00021 0.00095 -0.00083 0.00011 -3.03946 D24 -0.92575 -0.00021 0.00093 -0.00079 0.00014 -0.92562 D25 -3.11854 -0.00040 0.00086 -0.00079 0.00007 -3.11847 D26 -1.03699 -0.00041 0.00088 -0.00093 -0.00005 -1.03704 D27 1.07683 -0.00041 0.00086 -0.00089 -0.00003 1.07680 D28 -0.96867 -0.00018 0.00081 0.00145 0.00226 -0.96641 D29 1.11452 -0.00018 0.00105 0.00114 0.00218 1.11670 D30 -3.07996 -0.00017 0.00081 0.00162 0.00243 -3.07753 D31 3.12330 0.00038 0.00091 0.00127 0.00218 3.12548 D32 -1.07670 0.00038 0.00115 0.00096 0.00210 -1.07460 D33 1.01201 0.00039 0.00091 0.00144 0.00235 1.01436 D34 1.13291 -0.00018 0.00097 0.00124 0.00221 1.13511 D35 -3.06710 -0.00018 0.00121 0.00093 0.00214 -3.06496 D36 -0.97839 -0.00017 0.00097 0.00141 0.00238 -0.97601 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006365 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-2.585282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977889 -0.330291 1.041274 2 6 0 0.500705 -0.005519 0.807604 3 6 0 1.490726 -0.169418 1.995495 4 6 0 2.510507 0.969391 2.019061 5 1 0 3.074012 0.973590 1.076014 6 1 0 2.011758 1.936752 2.123528 7 1 0 3.220625 0.850652 2.842713 8 1 0 -1.522798 -0.252823 0.093319 9 1 0 -1.120754 -1.345430 1.427716 10 1 0 -1.429344 0.363190 1.754011 11 1 0 0.563094 1.032261 0.455736 12 1 0 0.888614 -0.625284 -0.011796 13 6 0 2.155544 -1.545607 1.994432 14 1 0 1.408057 -2.345036 1.993883 15 1 0 2.770258 -1.649631 1.091014 16 1 0 2.800259 -1.675611 2.868165 17 17 0 0.581774 -0.035530 3.627762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531769 0.000000 3 C 2.651504 1.555020 0.000000 4 C 3.848915 2.541138 1.528854 0.000000 5 H 4.256666 2.766334 2.158404 1.098587 0.000000 6 H 3.904965 2.790583 2.173435 1.093367 1.775768 7 H 4.718826 3.503235 2.179649 1.093969 1.777030 8 H 1.096151 2.160076 3.564626 4.633556 4.858029 9 H 1.095561 2.192950 2.919795 4.346739 4.805997 10 H 1.092118 2.180991 2.978052 3.995017 4.594832 11 H 2.138698 1.097584 2.162265 2.498070 2.587063 12 H 2.163287 1.098180 2.144661 3.049247 2.918165 13 C 3.493408 2.553218 1.528358 2.540043 2.834330 14 H 3.264873 2.775587 2.177189 3.493058 3.825071 15 H 3.973881 2.816788 2.155532 2.790702 2.640791 16 H 4.407019 3.510422 2.178313 2.793021 3.210142 17 Cl 3.034691 2.821482 1.873076 2.705142 3.706884 6 7 8 9 10 6 H 0.000000 7 H 1.777132 0.000000 8 H 4.626995 5.592574 0.000000 9 H 4.590153 5.066809 1.770889 0.000000 10 H 3.801819 4.800531 1.773726 1.766657 0.000000 11 H 2.387104 3.576745 2.476638 3.071401 2.470422 12 H 3.519246 3.970502 2.442271 2.574562 3.077026 13 C 3.487716 2.756090 4.337710 3.330971 4.068505 14 H 4.326081 3.770721 4.071783 2.777525 3.929742 15 H 3.808353 3.085886 4.623505 3.917382 4.704006 16 H 3.771655 2.561124 5.330378 4.190257 4.825722 17 Cl 2.863122 2.892257 4.119312 3.074840 2.777502 11 12 13 14 15 11 H 0.000000 12 H 1.752713 0.000000 13 C 3.398364 2.545006 0.000000 14 H 3.806047 2.692605 1.094452 0.000000 15 H 3.530962 2.409577 1.097660 1.776049 0.000000 16 H 4.261137 3.612721 1.093603 1.775028 1.777594 17 Cl 3.346980 3.699776 2.724858 2.947223 3.718853 16 17 16 H 0.000000 17 Cl 2.861560 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8842149 2.4443534 1.9028324 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3026776675 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000188 0.000386 0.000118 Rot= 1.000000 -0.000075 -0.000036 -0.000013 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365733993 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000720995 -0.004155805 -0.001181204 2 6 -0.000173058 0.005304451 0.000872687 3 6 -0.003072072 0.001045874 0.002700363 4 6 0.002529691 -0.002198709 -0.002397486 5 1 0.000001506 0.000002331 0.000000342 6 1 -0.000002891 -0.000001594 -0.000002107 7 1 -0.000002218 0.000000107 0.000000303 8 1 0.000001331 0.000002804 -0.000001072 9 1 0.000006326 -0.000001733 0.000003801 10 1 -0.000000930 -0.000002310 -0.000001038 11 1 0.000004888 -0.000000925 0.000007984 12 1 0.000001046 0.000000720 -0.000001897 13 6 -0.000002121 -0.000000068 -0.000010085 14 1 -0.000006774 -0.000001087 -0.000000481 15 1 -0.000003357 0.000003325 0.000002493 16 1 -0.000002506 -0.000003686 0.000002773 17 17 0.000000145 0.000006304 0.000004623 ------------------------------------------------------------------- Cartesian Forces: Max 0.005304451 RMS 0.001275101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696119 RMS 0.000708532 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 45 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.75D-07 DEPred=-2.59D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.09D-02 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00272 0.00340 0.00436 0.01493 0.03463 Eigenvalues --- 0.04386 0.04960 0.05246 0.05310 0.05465 Eigenvalues --- 0.05607 0.05682 0.07123 0.07917 0.08072 Eigenvalues --- 0.10529 0.13059 0.13255 0.13769 0.14029 Eigenvalues --- 0.14986 0.15410 0.15643 0.16212 0.16587 Eigenvalues --- 0.17923 0.18671 0.20166 0.24086 0.28682 Eigenvalues --- 0.29605 0.30777 0.32911 0.33537 0.33753 Eigenvalues --- 0.34030 0.34191 0.34274 0.34307 0.34465 Eigenvalues --- 0.34651 0.34726 0.34776 0.351571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.50950589D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04817 -0.05080 0.00262 Iteration 1 RMS(Cart)= 0.00019329 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89462 0.00000 -0.00000 0.00001 0.00001 2.89463 R2 2.07143 -0.00000 -0.00000 -0.00000 -0.00001 2.07142 R3 2.07031 0.00000 -0.00000 0.00001 0.00000 2.07031 R4 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 R5 2.93856 -0.00001 -0.00000 -0.00002 -0.00002 2.93854 R6 2.07413 -0.00000 0.00000 -0.00001 -0.00001 2.07413 R7 2.07526 0.00000 -0.00000 0.00000 0.00000 2.07526 R8 2.88912 0.00001 0.00000 0.00002 0.00002 2.88914 R9 2.88818 -0.00000 0.00000 -0.00002 -0.00002 2.88816 R10 3.53960 0.00000 -0.00001 0.00008 0.00007 3.53967 R11 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 R12 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R13 2.06730 -0.00000 -0.00000 -0.00001 -0.00001 2.06729 R14 2.06821 0.00001 0.00000 0.00002 0.00002 2.06823 R15 2.07428 -0.00000 -0.00000 -0.00001 -0.00001 2.07426 R16 2.06661 0.00000 -0.00000 0.00000 0.00000 2.06661 A1 1.91022 0.00000 0.00000 0.00002 0.00003 1.91025 A2 1.95643 -0.00001 -0.00001 -0.00005 -0.00006 1.95637 A3 1.94330 0.00000 -0.00001 -0.00000 -0.00001 1.94329 A4 1.88148 0.00001 0.00001 0.00004 0.00005 1.88153 A5 1.89022 -0.00000 0.00000 0.00000 0.00001 1.89022 A6 1.87997 0.00000 -0.00000 -0.00001 -0.00001 1.87995 A7 2.06653 0.00002 -0.00001 -0.00005 -0.00006 2.06647 A8 1.87994 0.00144 -0.00000 0.00003 0.00003 1.87997 A9 1.91254 -0.00145 0.00000 0.00004 0.00004 1.91258 A10 1.88427 -0.00006 0.00001 -0.00007 -0.00006 1.88421 A11 1.86044 0.00005 -0.00000 0.00004 0.00004 1.86048 A12 1.84868 -0.00001 0.00000 0.00002 0.00002 1.84870 A13 1.93685 0.00054 0.00000 0.00007 0.00007 1.93692 A14 1.95122 0.00003 -0.00001 -0.00013 -0.00013 1.95109 A15 1.92752 0.00001 0.00001 -0.00000 0.00000 1.92753 A16 1.96122 -0.00166 0.00001 0.00016 0.00017 1.96138 A17 1.83072 0.00119 -0.00000 -0.00012 -0.00012 1.83060 A18 1.85049 -0.00005 -0.00001 0.00002 0.00001 1.85049 A19 1.90896 0.00000 -0.00000 0.00004 0.00004 1.90900 A20 1.93504 -0.00000 -0.00000 -0.00005 -0.00005 1.93498 A21 1.94307 -0.00000 -0.00000 0.00000 -0.00000 1.94307 A22 1.88874 -0.00000 -0.00000 -0.00002 -0.00002 1.88872 A23 1.88995 -0.00000 0.00001 0.00000 0.00001 1.88996 A24 1.89673 0.00000 0.00000 0.00003 0.00003 1.89676 A25 1.93973 -0.00001 0.00000 -0.00008 -0.00008 1.93966 A26 1.90658 -0.00000 0.00000 -0.00002 -0.00002 1.90656 A27 1.94220 0.00001 -0.00000 0.00008 0.00008 1.94228 A28 1.88899 0.00000 -0.00000 0.00000 -0.00000 1.88898 A29 1.89252 -0.00000 -0.00001 -0.00000 -0.00001 1.89251 A30 1.89246 0.00000 0.00001 0.00003 0.00004 1.89250 D1 -3.05320 0.00078 0.00016 -0.00013 0.00003 -3.05317 D2 1.08789 -0.00038 0.00016 -0.00003 0.00013 1.08802 D3 -0.91554 -0.00040 0.00016 -0.00008 0.00007 -0.91547 D4 -0.96659 0.00078 0.00017 -0.00010 0.00008 -0.96651 D5 -3.10869 -0.00038 0.00017 0.00000 0.00018 -3.10851 D6 1.17107 -0.00039 0.00017 -0.00005 0.00012 1.17119 D7 1.14078 0.00078 0.00016 -0.00015 0.00001 1.14079 D8 -1.00132 -0.00038 0.00016 -0.00005 0.00011 -1.00121 D9 -3.00475 -0.00040 0.00015 -0.00010 0.00005 -3.00470 D10 -2.44347 -0.00370 0.00000 0.00000 -0.00000 -2.44347 D11 1.63506 -0.00194 -0.00001 -0.00017 -0.00017 1.63489 D12 -0.42086 -0.00190 0.00000 -0.00011 -0.00010 -0.42096 D13 -0.30354 -0.00178 -0.00000 -0.00006 -0.00006 -0.30359 D14 -2.50819 -0.00002 -0.00001 -0.00022 -0.00023 -2.50842 D15 1.71907 0.00001 0.00000 -0.00016 -0.00016 1.71891 D16 1.67608 -0.00180 0.00000 -0.00005 -0.00005 1.67603 D17 -0.52858 -0.00004 -0.00000 -0.00022 -0.00022 -0.52880 D18 -2.58450 0.00000 0.00001 -0.00016 -0.00015 -2.58465 D19 -1.03681 0.00061 0.00002 -0.00011 -0.00009 -1.03690 D20 1.04462 0.00060 0.00002 -0.00014 -0.00013 1.04449 D21 -3.12472 0.00061 0.00002 -0.00014 -0.00013 -3.12485 D22 1.16230 -0.00021 0.00002 -0.00011 -0.00008 1.16222 D23 -3.03946 -0.00022 0.00002 -0.00013 -0.00012 -3.03958 D24 -0.92562 -0.00022 0.00002 -0.00014 -0.00012 -0.92574 D25 -3.11847 -0.00039 0.00001 -0.00008 -0.00006 -3.11853 D26 -1.03704 -0.00039 0.00001 -0.00011 -0.00010 -1.03714 D27 1.07680 -0.00039 0.00001 -0.00011 -0.00010 1.07670 D28 -0.96641 -0.00019 0.00012 0.00019 0.00031 -0.96610 D29 1.11670 -0.00019 0.00012 0.00013 0.00025 1.11695 D30 -3.07753 -0.00019 0.00013 0.00020 0.00033 -3.07720 D31 3.12548 0.00038 0.00012 0.00008 0.00019 3.12567 D32 -1.07460 0.00037 0.00012 0.00001 0.00013 -1.07447 D33 1.01436 0.00038 0.00012 0.00008 0.00021 1.01456 D34 1.13511 -0.00019 0.00012 0.00013 0.00025 1.13536 D35 -3.06496 -0.00019 0.00012 0.00006 0.00018 -3.06478 D36 -0.97601 -0.00019 0.00013 0.00014 0.00026 -0.97574 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-1.307735D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.555 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5289 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5284 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8731 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0986 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.4477 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0952 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3429 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8007 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.3014 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7141 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4036 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.7128 -DE/DX = 0.0014 ! ! A9 A(1,2,12) 109.5806 -DE/DX = -0.0015 ! ! A10 A(3,2,11) 107.9607 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 106.5956 -DE/DX = 0.0001 ! ! A12 A(11,2,12) 105.9218 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.9733 -DE/DX = 0.0005 ! ! A14 A(2,3,13) 111.7967 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.4389 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.3695 -DE/DX = -0.0017 ! ! A17 A(4,3,17) 104.8928 -DE/DX = 0.0012 ! ! A18 A(13,3,17) 106.025 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.3753 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8693 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3297 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2171 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2862 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6748 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1386 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.239 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.2799 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2309 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4337 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4302 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.9353 -DE/DX = 0.0008 ! ! D2 D(8,1,2,11) 62.3314 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -52.4564 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -55.3815 -DE/DX = 0.0008 ! ! D5 D(9,1,2,11) -178.1148 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 67.0974 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 65.3617 -DE/DX = 0.0008 ! ! D8 D(10,1,2,11) -57.3716 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -172.1595 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -140.0003 -DE/DX = -0.0037 ! ! D11 D(1,2,3,13) 93.6822 -DE/DX = -0.0019 ! ! D12 D(1,2,3,17) -24.1135 -DE/DX = -0.0019 ! ! D13 D(11,2,3,4) -17.3913 -DE/DX = -0.0018 ! ! D14 D(11,2,3,13) -143.7088 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 98.4954 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 96.032 -DE/DX = -0.0018 ! ! D17 D(12,2,3,13) -30.2855 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -148.0812 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.4048 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) 59.8522 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) -179.0335 -DE/DX = 0.0006 ! ! D22 D(13,3,4,5) 66.5948 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -174.1483 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -53.034 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -178.675 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -59.418 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 61.6962 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -55.3713 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 63.9822 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -176.3296 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 179.0767 -DE/DX = 0.0004 ! ! D32 D(4,3,13,15) -61.5699 -DE/DX = 0.0004 ! ! D33 D(4,3,13,16) 58.1184 -DE/DX = 0.0004 ! ! D34 D(17,3,13,14) 65.0373 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -175.6093 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -55.9211 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01198376 RMS(Int)= 0.00787819 Iteration 2 RMS(Cart)= 0.00010431 RMS(Int)= 0.00787797 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00787797 Iteration 1 RMS(Cart)= 0.00803931 RMS(Int)= 0.00526498 Iteration 2 RMS(Cart)= 0.00538824 RMS(Int)= 0.00581889 Iteration 3 RMS(Cart)= 0.00360859 RMS(Int)= 0.00669440 Iteration 4 RMS(Cart)= 0.00241550 RMS(Int)= 0.00742977 Iteration 5 RMS(Cart)= 0.00161633 RMS(Int)= 0.00796961 Iteration 6 RMS(Cart)= 0.00108133 RMS(Int)= 0.00834776 Iteration 7 RMS(Cart)= 0.00072330 RMS(Int)= 0.00860723 Iteration 8 RMS(Cart)= 0.00048377 RMS(Int)= 0.00878342 Iteration 9 RMS(Cart)= 0.00032354 RMS(Int)= 0.00890236 Iteration 10 RMS(Cart)= 0.00021637 RMS(Int)= 0.00898238 Iteration 11 RMS(Cart)= 0.00014470 RMS(Int)= 0.00903610 Iteration 12 RMS(Cart)= 0.00009676 RMS(Int)= 0.00907211 Iteration 13 RMS(Cart)= 0.00006471 RMS(Int)= 0.00909623 Iteration 14 RMS(Cart)= 0.00004327 RMS(Int)= 0.00911238 Iteration 15 RMS(Cart)= 0.00002894 RMS(Int)= 0.00912319 Iteration 16 RMS(Cart)= 0.00001935 RMS(Int)= 0.00913042 Iteration 17 RMS(Cart)= 0.00001294 RMS(Int)= 0.00913525 Iteration 18 RMS(Cart)= 0.00000865 RMS(Int)= 0.00913849 Iteration 19 RMS(Cart)= 0.00000579 RMS(Int)= 0.00914065 Iteration 20 RMS(Cart)= 0.00000387 RMS(Int)= 0.00914210 Iteration 21 RMS(Cart)= 0.00000259 RMS(Int)= 0.00914307 Iteration 22 RMS(Cart)= 0.00000173 RMS(Int)= 0.00914371 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00914414 Iteration 24 RMS(Cart)= 0.00000077 RMS(Int)= 0.00914443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971209 -0.302788 1.049868 2 6 0 0.516049 -0.036715 0.796994 3 6 0 1.506354 -0.194363 1.985482 4 6 0 2.480140 0.983828 2.022556 5 1 0 3.050673 1.014860 1.084205 6 1 0 1.942601 1.930248 2.127246 7 1 0 3.187774 0.889308 2.851491 8 1 0 -1.522357 -0.220509 0.105933 9 1 0 -1.147472 -1.305656 1.454328 10 1 0 -1.389709 0.418360 1.755342 11 1 0 0.577326 0.999056 0.439068 12 1 0 0.904621 -0.661306 -0.018420 13 6 0 2.170392 -1.570911 1.988917 14 1 0 1.422394 -2.369873 1.986925 15 1 0 2.788212 -1.676675 1.087831 16 1 0 2.811914 -1.700012 2.865134 17 17 0 0.597446 -0.051194 3.617030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531886 0.000000 3 C 2.650556 1.555011 0.000000 4 C 3.809634 2.530052 1.528977 0.000000 5 H 4.232365 2.759098 2.158574 1.098624 0.000000 6 H 3.825896 2.770120 2.173564 1.093444 1.775865 7 H 4.686585 3.495224 2.179791 1.093990 1.777037 8 H 1.096151 2.160196 3.564615 4.598245 4.836916 9 H 1.095628 2.193080 2.925729 4.327146 4.811051 10 H 1.092195 2.181155 2.969103 3.920063 4.530257 11 H 2.113252 1.097583 2.163039 2.475554 2.556149 12 H 2.188268 1.098182 2.143768 3.058482 2.937832 13 C 3.515624 2.551723 1.528347 2.573668 2.877431 14 H 3.298523 2.771466 2.177130 3.516733 3.862980 15 H 4.002781 2.817229 2.155501 2.836705 2.704303 16 H 4.422606 3.509238 2.178360 2.832491 3.255648 17 Cl 3.018990 2.821248 1.873116 2.675473 3.683748 6 7 8 9 10 6 H 0.000000 7 H 1.777229 0.000000 8 H 4.551637 5.563733 0.000000 9 H 4.524648 5.056114 1.770947 0.000000 10 H 3.678098 4.730400 1.773781 1.766781 0.000000 11 H 2.362422 3.556159 2.450916 3.052438 2.437009 12 H 3.521000 3.981656 2.469816 2.606773 3.094489 13 C 3.511288 2.798531 4.359543 3.371109 4.084860 14 H 4.333745 3.806087 4.102373 2.832037 3.966837 15 H 3.847770 3.139174 4.654627 3.970087 4.721204 16 H 3.805124 2.616492 5.346777 4.221686 4.834539 17 Cl 2.820463 2.860139 4.104880 3.048884 2.763177 11 12 13 14 15 11 H 0.000000 12 H 1.753060 0.000000 13 C 3.397738 2.541449 0.000000 14 H 3.802589 2.684902 1.094461 0.000000 15 H 3.531068 2.408875 1.097654 1.776051 0.000000 16 H 4.261941 3.609925 1.093605 1.775030 1.777614 17 Cl 3.347069 3.699067 2.726620 2.951958 3.720013 16 17 16 H 0.000000 17 Cl 2.861436 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8830024 2.4447820 1.9225310 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.6495579750 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.16D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004835 -0.004160 -0.003881 Rot= 0.999999 -0.001423 -0.000832 -0.000298 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364218940 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672678 -0.008105603 -0.002435951 2 6 -0.001559307 0.009168312 0.001579503 3 6 -0.007287636 0.004802472 0.003987062 4 6 0.007010816 -0.005161233 -0.003873770 5 1 0.000432810 0.000285624 -0.000129068 6 1 -0.000234763 -0.000784012 -0.000068842 7 1 0.000253349 0.000159803 -0.000032647 8 1 -0.000044469 -0.000004206 -0.000074757 9 1 -0.000546768 0.000016935 0.000055213 10 1 0.000565605 0.000011839 -0.000209538 11 1 0.002706949 -0.000108250 -0.000671354 12 1 -0.002651769 -0.000991065 0.000059949 13 6 0.002351834 0.002503512 0.000183837 14 1 -0.000269453 0.000550088 -0.000033185 15 1 0.000092306 -0.000072613 -0.000073989 16 1 0.000148497 -0.000061490 -0.000035127 17 17 -0.001640678 -0.002210111 0.001772665 ------------------------------------------------------------------- Cartesian Forces: Max 0.009168312 RMS 0.002745562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007816292 RMS 0.001784304 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 46 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00340 0.00436 0.01498 0.03459 Eigenvalues --- 0.04368 0.04960 0.05246 0.05309 0.05464 Eigenvalues --- 0.05606 0.05681 0.07185 0.07886 0.08068 Eigenvalues --- 0.10521 0.13067 0.13254 0.13752 0.14021 Eigenvalues --- 0.14975 0.15410 0.15630 0.16210 0.16592 Eigenvalues --- 0.17914 0.18669 0.20178 0.24006 0.28692 Eigenvalues --- 0.29598 0.30778 0.32933 0.33535 0.33753 Eigenvalues --- 0.34030 0.34191 0.34275 0.34307 0.34465 Eigenvalues --- 0.34652 0.34723 0.34774 0.351621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14480909D-03 EMin= 2.71800106D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03129039 RMS(Int)= 0.00057655 Iteration 2 RMS(Cart)= 0.00060897 RMS(Int)= 0.00013648 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013648 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000752 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000834 Iteration 5 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000895 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000937 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89485 0.00034 0.00000 -0.00002 -0.00002 2.89483 R2 2.07143 0.00009 0.00000 0.00008 0.00008 2.07150 R3 2.07044 0.00009 0.00000 -0.00068 -0.00068 2.06976 R4 2.06395 -0.00034 0.00000 0.00016 0.00016 2.06410 R5 2.93854 0.00184 0.00000 0.00557 0.00557 2.94412 R6 2.07413 0.00027 0.00000 -0.00011 -0.00011 2.07402 R7 2.07526 -0.00042 0.00000 -0.00064 -0.00064 2.07462 R8 2.88935 0.00042 0.00000 -0.00006 -0.00006 2.88929 R9 2.88816 -0.00162 0.00000 -0.00001 -0.00001 2.88815 R10 3.53968 0.00217 0.00000 0.00108 0.00108 3.54075 R11 2.07610 0.00034 0.00000 -0.00007 -0.00007 2.07602 R12 2.06631 -0.00057 0.00000 0.00003 0.00003 2.06634 R13 2.06734 0.00013 0.00000 -0.00012 -0.00012 2.06722 R14 2.06823 -0.00022 0.00000 0.00027 0.00027 2.06851 R15 2.07427 0.00012 0.00000 -0.00002 -0.00002 2.07425 R16 2.06661 0.00007 0.00000 0.00007 0.00007 2.06669 A1 1.91024 -0.00001 0.00000 -0.00125 -0.00125 1.90900 A2 1.95640 0.00096 0.00000 -0.00055 -0.00055 1.95585 A3 1.94330 -0.00090 0.00000 0.00078 0.00078 1.94408 A4 1.88148 -0.00030 0.00000 0.00181 0.00181 1.88329 A5 1.89021 0.00027 0.00000 -0.00022 -0.00022 1.88999 A6 1.87998 -0.00002 0.00000 -0.00050 -0.00050 1.87947 A7 2.06522 0.00149 0.00000 0.00449 0.00426 2.06948 A8 1.84621 0.00370 0.00000 0.03140 0.03140 1.87761 A9 1.94691 -0.00471 0.00000 -0.03655 -0.03641 1.91050 A10 1.88531 -0.00192 0.00000 -0.00354 -0.00387 1.88144 A11 1.85928 0.00132 0.00000 0.00586 0.00565 1.86493 A12 1.84921 0.00001 0.00000 -0.00142 -0.00111 1.84810 A13 1.92411 0.00323 0.00000 0.01459 0.01413 1.93824 A14 1.94951 0.00124 0.00000 -0.00122 -0.00125 1.94827 A15 1.92725 -0.00103 0.00000 0.00559 0.00522 1.93247 A16 2.00124 -0.00685 0.00000 -0.03995 -0.03980 1.96143 A17 1.80187 0.00374 0.00000 0.02793 0.02767 1.82954 A18 1.85221 -0.00026 0.00000 -0.00430 -0.00398 1.84823 A19 1.90901 0.00067 0.00000 -0.00011 -0.00011 1.90890 A20 1.93498 -0.00104 0.00000 -0.00061 -0.00061 1.93437 A21 1.94310 0.00044 0.00000 0.00047 0.00047 1.94356 A22 1.88875 0.00011 0.00000 -0.00043 -0.00043 1.88832 A23 1.88989 -0.00042 0.00000 0.00053 0.00053 1.89041 A24 1.89676 0.00023 0.00000 0.00016 0.00016 1.89693 A25 1.93966 -0.00090 0.00000 -0.00170 -0.00170 1.93795 A26 1.90656 0.00020 0.00000 -0.00021 -0.00022 1.90634 A27 1.94228 0.00030 0.00000 0.00121 0.00121 1.94349 A28 1.88898 0.00025 0.00000 -0.00020 -0.00020 1.88878 A29 1.89251 0.00030 0.00000 0.00042 0.00042 1.89293 A30 1.89250 -0.00014 0.00000 0.00051 0.00051 1.89301 D1 -3.07155 0.00073 0.00000 0.00559 0.00560 -3.06595 D2 1.09686 -0.00069 0.00000 -0.01787 -0.01806 1.07880 D3 -0.90590 -0.00047 0.00000 -0.01591 -0.01573 -0.92163 D4 -0.98494 0.00096 0.00000 0.00667 0.00668 -0.97826 D5 -3.09972 -0.00047 0.00000 -0.01678 -0.01697 -3.11669 D6 1.18071 -0.00025 0.00000 -0.01482 -0.01465 1.16606 D7 1.12242 0.00097 0.00000 0.00618 0.00620 1.12862 D8 -0.99236 -0.00045 0.00000 -0.01727 -0.01746 -1.00981 D9 -2.99511 -0.00023 0.00000 -0.01531 -0.01513 -3.01025 D10 -2.35620 -0.00782 0.00000 0.00000 -0.00000 -2.35620 D11 1.68053 -0.00225 0.00000 0.04259 0.04271 1.72324 D12 -0.37628 -0.00205 0.00000 0.04511 0.04509 -0.33119 D13 -0.26152 -0.00344 0.00000 0.04190 0.04184 -0.21968 D14 -2.50797 0.00212 0.00000 0.08449 0.08455 -2.42343 D15 1.71839 0.00233 0.00000 0.08701 0.08693 1.80533 D16 1.71862 -0.00368 0.00000 0.04146 0.04148 1.76010 D17 -0.52783 0.00189 0.00000 0.08405 0.08419 -0.44365 D18 -2.58465 0.00209 0.00000 0.08656 0.08657 -2.49808 D19 -1.05084 0.00123 0.00000 0.01178 0.01192 -1.03892 D20 1.03059 0.00115 0.00000 0.01080 0.01094 1.04153 D21 -3.13873 0.00103 0.00000 0.01091 0.01105 -3.12768 D22 1.16715 0.00014 0.00000 -0.00975 -0.00963 1.15752 D23 -3.03460 0.00007 0.00000 -0.01073 -0.01061 -3.04521 D24 -0.92074 -0.00005 0.00000 -0.01063 -0.01051 -0.93124 D25 -3.10963 -0.00110 0.00000 -0.01661 -0.01687 -3.12650 D26 -1.02820 -0.00117 0.00000 -0.01759 -0.01785 -1.04605 D27 1.08566 -0.00130 0.00000 -0.01748 -0.01774 1.06792 D28 -0.96155 0.00019 0.00000 -0.00705 -0.00689 -0.96844 D29 1.12149 0.00008 0.00000 -0.00848 -0.00833 1.11317 D30 -3.07266 0.00022 0.00000 -0.00724 -0.00708 -3.07974 D31 3.11670 0.00036 0.00000 0.00711 0.00706 3.12376 D32 -1.08344 0.00024 0.00000 0.00567 0.00563 -1.07782 D33 1.00559 0.00039 0.00000 0.00692 0.00687 1.01246 D34 1.13976 -0.00052 0.00000 -0.00365 -0.00376 1.13600 D35 -3.06038 -0.00063 0.00000 -0.00508 -0.00519 -3.06557 D36 -0.97134 -0.00048 0.00000 -0.00384 -0.00395 -0.97529 Item Value Threshold Converged? Maximum Force 0.003261 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.095644 0.001800 NO RMS Displacement 0.031285 0.001200 NO Predicted change in Energy=-5.978643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987694 -0.290326 1.047208 2 6 0 0.503291 -0.041066 0.799261 3 6 0 1.492211 -0.188632 1.994042 4 6 0 2.484530 0.973907 2.032479 5 1 0 3.055222 0.997051 1.094043 6 1 0 1.961424 1.928354 2.137556 7 1 0 3.190370 0.867977 2.861482 8 1 0 -1.530670 -0.222488 0.097360 9 1 0 -1.173908 -1.282807 1.471372 10 1 0 -1.406081 0.448185 1.734684 11 1 0 0.607558 0.976388 0.401168 12 1 0 0.859465 -0.711919 0.006570 13 6 0 2.189315 -1.548695 1.983598 14 1 0 1.459349 -2.364309 1.974229 15 1 0 2.807538 -1.631046 1.080357 16 1 0 2.835008 -1.671946 2.857638 17 17 0 0.578222 -0.092972 3.626883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531876 0.000000 3 C 2.656457 1.557960 0.000000 4 C 3.824315 2.544859 1.528945 0.000000 5 H 4.243195 2.770728 2.158436 1.098584 0.000000 6 H 3.848207 2.792096 2.173106 1.093458 1.775567 7 H 4.699944 3.507066 2.180051 1.093927 1.777292 8 H 1.096191 2.159300 3.568803 4.614963 4.848820 9 H 1.095267 2.192408 2.928923 4.334948 4.819302 10 H 1.092277 2.181762 2.978741 3.937248 4.540363 11 H 2.136998 1.097526 2.162667 2.486807 2.543926 12 H 2.161634 1.097844 2.150404 3.096313 2.987394 13 C 3.543121 2.553091 1.528343 2.540288 2.832300 14 H 3.338981 2.773455 2.176015 3.492574 3.823647 15 H 4.025223 2.813646 2.155334 2.792249 2.639778 16 H 4.449672 3.511920 2.179248 2.793610 3.206603 17 Cl 3.024197 2.829091 1.873685 2.704508 3.706609 6 7 8 9 10 6 H 0.000000 7 H 1.777295 0.000000 8 H 4.580747 5.578325 0.000000 9 H 4.537143 5.060158 1.771854 0.000000 10 H 3.700446 4.751133 1.773740 1.766231 0.000000 11 H 2.398799 3.568728 2.470146 3.069678 2.472248 12 H 3.567416 4.009951 2.441420 2.570246 3.076511 13 C 3.487908 2.759183 4.376643 3.412380 4.120238 14 H 4.325010 3.772442 4.129195 2.890771 4.022213 15 H 3.808269 3.092585 4.665873 4.015729 4.744042 16 H 3.774099 2.564664 5.364625 4.259644 4.872660 17 Cl 2.866548 2.886620 4.113603 3.021903 2.794768 11 12 13 14 15 11 H 0.000000 12 H 1.752011 0.000000 13 C 3.373734 2.525338 0.000000 14 H 3.789502 2.638548 1.094607 0.000000 15 H 3.478494 2.406824 1.097646 1.776034 0.000000 16 H 4.243754 3.599028 1.093643 1.775447 1.777964 17 Cl 3.398474 3.683593 2.723074 2.943912 3.717569 16 17 16 H 0.000000 17 Cl 2.859716 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8793942 2.4448064 1.9004381 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.1856485010 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.007406 0.019174 0.007723 Rot= 0.999983 -0.005415 0.000895 -0.001931 Ang= -0.67 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.364820555 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560223 -0.003937575 -0.000846928 2 6 0.000072510 0.005344448 0.000683289 3 6 -0.003174950 0.000850213 0.002713118 4 6 0.002405125 -0.002023910 -0.002373012 5 1 -0.000009680 -0.000029237 0.000025035 6 1 0.000029776 0.000031561 0.000018616 7 1 -0.000015235 0.000006528 0.000021083 8 1 -0.000018766 -0.000003954 0.000006066 9 1 -0.000033244 0.000012930 -0.000069728 10 1 -0.000011991 0.000015005 0.000028465 11 1 0.000110112 -0.000029788 -0.000147871 12 1 -0.000033062 -0.000126685 0.000110151 13 6 0.000046161 0.000001741 0.000006265 14 1 0.000082706 0.000020755 0.000012168 15 1 0.000025461 -0.000024228 -0.000025221 16 1 0.000026057 0.000039010 -0.000027571 17 17 -0.000061205 -0.000146814 -0.000133926 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344448 RMS 0.001247595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003461443 RMS 0.000666063 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 46 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.02D-04 DEPred=-5.98D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.2810D+00 6.3871D-01 Trust test= 1.01D+00 RLast= 2.13D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00339 0.00436 0.01469 0.03463 Eigenvalues --- 0.04385 0.04962 0.05248 0.05309 0.05466 Eigenvalues --- 0.05611 0.05686 0.07148 0.07928 0.08073 Eigenvalues --- 0.10519 0.13060 0.13247 0.13727 0.14021 Eigenvalues --- 0.14997 0.15454 0.15652 0.16208 0.16591 Eigenvalues --- 0.17951 0.18594 0.20174 0.24089 0.28721 Eigenvalues --- 0.29618 0.30780 0.32933 0.33536 0.33755 Eigenvalues --- 0.34030 0.34191 0.34273 0.34307 0.34465 Eigenvalues --- 0.34650 0.34734 0.34773 0.351791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83891501D-06 EMin= 2.71758982D-03 Quartic linear search produced a step of 0.06136. Iteration 1 RMS(Cart)= 0.00351628 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000908 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89483 0.00001 -0.00000 -0.00005 -0.00005 2.89478 R2 2.07150 0.00000 0.00000 0.00003 0.00003 2.07153 R3 2.06976 -0.00003 -0.00004 -0.00009 -0.00013 2.06963 R4 2.06410 0.00003 0.00001 0.00012 0.00013 2.06424 R5 2.94412 -0.00011 0.00034 -0.00043 -0.00009 2.94403 R6 2.07402 0.00004 -0.00001 0.00003 0.00002 2.07404 R7 2.07462 -0.00001 -0.00004 0.00005 0.00002 2.07464 R8 2.88929 -0.00003 -0.00000 0.00010 0.00010 2.88939 R9 2.88815 0.00005 -0.00000 0.00061 0.00061 2.88876 R10 3.54075 -0.00009 0.00007 -0.00228 -0.00222 3.53854 R11 2.07602 -0.00003 -0.00000 -0.00020 -0.00020 2.07582 R12 2.06634 0.00001 0.00000 0.00012 0.00012 2.06645 R13 2.06722 0.00001 -0.00001 0.00008 0.00007 2.06729 R14 2.06851 -0.00007 0.00002 -0.00023 -0.00021 2.06830 R15 2.07425 0.00004 -0.00000 0.00008 0.00008 2.07433 R16 2.06669 -0.00001 0.00000 -0.00001 -0.00000 2.06669 A1 1.90900 0.00002 -0.00008 -0.00001 -0.00009 1.90891 A2 1.95585 0.00004 -0.00003 -0.00019 -0.00022 1.95562 A3 1.94408 -0.00000 0.00005 0.00061 0.00066 1.94474 A4 1.88329 -0.00005 0.00011 -0.00052 -0.00041 1.88288 A5 1.88999 -0.00001 -0.00001 -0.00016 -0.00017 1.88982 A6 1.87947 -0.00001 -0.00003 0.00023 0.00020 1.87968 A7 2.06948 0.00003 0.00026 -0.00003 0.00022 2.06970 A8 1.87761 0.00135 0.00193 0.00026 0.00219 1.87979 A9 1.91050 -0.00133 -0.00223 -0.00010 -0.00232 1.90818 A10 1.88144 -0.00003 -0.00024 0.00163 0.00137 1.88281 A11 1.86493 -0.00000 0.00035 -0.00176 -0.00143 1.86350 A12 1.84810 -0.00001 -0.00007 0.00003 -0.00002 1.84808 A13 1.93824 0.00045 0.00087 -0.00142 -0.00059 1.93765 A14 1.94827 0.00025 -0.00008 0.00033 0.00025 1.94852 A15 1.93247 -0.00011 0.00032 0.00027 0.00057 1.93304 A16 1.96143 -0.00176 -0.00244 -0.00073 -0.00316 1.95827 A17 1.82954 0.00128 0.00170 0.00111 0.00279 1.83233 A18 1.84823 -0.00007 -0.00024 0.00060 0.00037 1.84860 A19 1.90890 -0.00003 -0.00001 -0.00057 -0.00058 1.90832 A20 1.93437 0.00007 -0.00004 0.00095 0.00091 1.93528 A21 1.94356 -0.00002 0.00003 -0.00026 -0.00023 1.94333 A22 1.88832 -0.00000 -0.00003 0.00034 0.00032 1.88864 A23 1.89041 0.00002 0.00003 0.00001 0.00004 1.89046 A24 1.89693 -0.00003 0.00001 -0.00047 -0.00046 1.89647 A25 1.93795 0.00008 -0.00010 0.00100 0.00089 1.93884 A26 1.90634 0.00002 -0.00001 0.00008 0.00007 1.90641 A27 1.94349 -0.00005 0.00007 -0.00076 -0.00068 1.94280 A28 1.88878 -0.00003 -0.00001 -0.00001 -0.00002 1.88877 A29 1.89293 -0.00000 0.00003 0.00004 0.00007 1.89300 A30 1.89301 -0.00001 0.00003 -0.00037 -0.00034 1.89267 D1 -3.06595 0.00075 0.00034 -0.00387 -0.00353 -3.06948 D2 1.07880 -0.00038 -0.00111 -0.00628 -0.00740 1.07140 D3 -0.92163 -0.00040 -0.00097 -0.00641 -0.00736 -0.92899 D4 -0.97826 0.00073 0.00041 -0.00466 -0.00425 -0.98250 D5 -3.11669 -0.00039 -0.00104 -0.00706 -0.00812 -3.12481 D6 1.16606 -0.00042 -0.00090 -0.00719 -0.00808 1.15798 D7 1.12862 0.00075 0.00038 -0.00406 -0.00368 1.12495 D8 -1.00981 -0.00037 -0.00107 -0.00646 -0.00755 -1.01736 D9 -3.01025 -0.00040 -0.00093 -0.00659 -0.00751 -3.01776 D10 -2.35620 -0.00346 -0.00000 0.00000 0.00000 -2.35620 D11 1.72324 -0.00168 0.00262 0.00180 0.00443 1.72767 D12 -0.33119 -0.00168 0.00277 0.00067 0.00344 -0.32775 D13 -0.21968 -0.00165 0.00257 0.00172 0.00428 -0.21540 D14 -2.42343 0.00014 0.00519 0.00352 0.00872 -2.41471 D15 1.80533 0.00014 0.00533 0.00239 0.00772 1.81305 D16 1.76010 -0.00167 0.00255 0.00167 0.00422 1.76432 D17 -0.44365 0.00011 0.00517 0.00348 0.00865 -0.43500 D18 -2.49808 0.00011 0.00531 0.00234 0.00766 -2.49043 D19 -1.03892 0.00049 0.00073 -0.00159 -0.00085 -1.03977 D20 1.04153 0.00051 0.00067 -0.00094 -0.00026 1.04127 D21 -3.12768 0.00051 0.00068 -0.00106 -0.00038 -3.12806 D22 1.15752 -0.00018 -0.00059 -0.00282 -0.00340 1.15412 D23 -3.04521 -0.00016 -0.00065 -0.00218 -0.00282 -3.04803 D24 -0.93124 -0.00016 -0.00064 -0.00230 -0.00293 -0.93418 D25 -3.12650 -0.00037 -0.00104 -0.00182 -0.00288 -3.12938 D26 -1.04605 -0.00035 -0.00110 -0.00118 -0.00229 -1.04834 D27 1.06792 -0.00035 -0.00109 -0.00130 -0.00241 1.06551 D28 -0.96844 -0.00020 -0.00042 -0.00537 -0.00578 -0.97423 D29 1.11317 -0.00018 -0.00051 -0.00471 -0.00521 1.10796 D30 -3.07974 -0.00021 -0.00043 -0.00559 -0.00602 -3.08576 D31 3.12376 0.00038 0.00043 -0.00317 -0.00274 3.12102 D32 -1.07782 0.00040 0.00035 -0.00251 -0.00217 -1.07999 D33 1.01246 0.00037 0.00042 -0.00339 -0.00297 1.00949 D34 1.13600 -0.00023 -0.00023 -0.00448 -0.00472 1.13129 D35 -3.06557 -0.00021 -0.00032 -0.00382 -0.00414 -3.06972 D36 -0.97529 -0.00024 -0.00024 -0.00470 -0.00495 -0.98024 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.010355 0.001800 NO RMS Displacement 0.003517 0.001200 NO Predicted change in Energy=-4.275973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988847 -0.288413 1.046785 2 6 0 0.502629 -0.041092 0.800003 3 6 0 1.490517 -0.188767 1.995562 4 6 0 2.483755 0.973089 2.033007 5 1 0 3.055062 0.993630 1.095010 6 1 0 1.962175 1.928619 2.136463 7 1 0 3.188855 0.867582 2.862742 8 1 0 -1.531307 -0.217111 0.096877 9 1 0 -1.176740 -1.281942 1.467568 10 1 0 -1.406826 0.448651 1.736171 11 1 0 0.610439 0.974187 0.397296 12 1 0 0.857309 -0.716716 0.010690 13 6 0 2.191079 -1.547403 1.983520 14 1 0 1.463900 -2.365387 1.977699 15 1 0 2.806459 -1.628838 1.078207 16 1 0 2.840487 -1.667543 2.855237 17 17 0 0.576202 -0.096890 3.627092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531851 0.000000 3 C 2.656567 1.557913 0.000000 4 C 3.824000 2.544351 1.528997 0.000000 5 H 4.242541 2.769944 2.157975 1.098477 0.000000 6 H 3.848526 2.792161 2.173853 1.093520 1.775735 7 H 4.699704 3.506621 2.179960 1.093965 1.777264 8 H 1.096208 2.159227 3.568925 4.613664 4.847364 9 H 1.095200 2.192175 2.930540 4.336370 4.819250 10 H 1.092347 2.182264 2.977949 3.936974 4.540543 11 H 2.138623 1.097536 2.163666 2.486938 2.542314 12 H 2.159914 1.097852 2.149278 3.096858 2.988502 13 C 3.546048 2.553537 1.528668 2.537910 2.827148 14 H 3.346100 2.777294 2.176856 3.491215 3.820200 15 H 4.025179 2.811755 2.155701 2.790305 2.634278 16 H 4.453796 3.512110 2.179046 2.788594 3.197856 17 Cl 3.023911 2.828597 1.872513 2.706422 3.707482 6 7 8 9 10 6 H 0.000000 7 H 1.777084 0.000000 8 H 4.579135 5.577320 0.000000 9 H 4.539593 5.062152 1.771547 0.000000 10 H 3.701447 4.750258 1.773701 1.766363 0.000000 11 H 2.400590 3.569036 2.469113 3.070767 2.477526 12 H 3.568954 4.010026 2.441827 2.565020 3.075983 13 C 3.486907 2.756944 4.380098 3.417438 4.121934 14 H 4.325734 3.769729 4.138097 2.899494 4.027185 15 H 3.806340 3.092394 4.666068 4.017189 4.743484 16 H 3.771001 2.558959 5.368882 4.267602 4.875475 17 Cl 2.871512 2.887975 4.113206 3.023358 2.793850 11 12 13 14 15 11 H 0.000000 12 H 1.752016 0.000000 13 C 3.372380 2.522111 0.000000 14 H 3.791942 2.637270 1.094496 0.000000 15 H 3.473021 2.402237 1.097687 1.775965 0.000000 16 H 4.241854 3.595625 1.093643 1.775402 1.777778 17 Cl 3.402934 3.679887 2.722709 2.941868 3.717220 16 17 16 H 0.000000 17 Cl 2.861765 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8795363 2.4454218 1.8995917 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.1919777481 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000463 0.001852 0.000336 Rot= 1.000000 -0.000504 0.000137 -0.000151 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364824780 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484555 -0.003654546 -0.000840734 2 6 0.000059657 0.004720314 0.000477566 3 6 -0.002762566 0.000772584 0.002412832 4 6 0.002233040 -0.001854024 -0.002047270 5 1 -0.000003102 0.000011441 -0.000003667 6 1 -0.000003852 0.000007016 -0.000009811 7 1 -0.000004011 0.000003659 -0.000002136 8 1 -0.000003828 0.000001430 -0.000000708 9 1 -0.000003379 0.000003385 0.000000216 10 1 0.000001374 0.000004863 0.000004536 11 1 0.000011682 -0.000013805 0.000015864 12 1 -0.000007883 0.000002887 -0.000018501 13 6 -0.000004295 0.000012196 0.000011555 14 1 0.000002211 -0.000005348 -0.000001451 15 1 0.000000711 0.000000344 0.000007196 16 1 -0.000002508 -0.000004482 0.000008754 17 17 0.000002191 -0.000007913 -0.000014239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720314 RMS 0.001115647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003174418 RMS 0.000608295 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 46 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.23D-06 DEPred=-4.28D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.2810D+00 9.5160D-02 Trust test= 9.88D-01 RLast= 3.17D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00268 0.00347 0.00437 0.01487 0.03463 Eigenvalues --- 0.04387 0.04969 0.05250 0.05317 0.05465 Eigenvalues --- 0.05606 0.05688 0.07131 0.07928 0.08073 Eigenvalues --- 0.10421 0.13063 0.13237 0.13758 0.14011 Eigenvalues --- 0.14974 0.15458 0.15653 0.16187 0.16582 Eigenvalues --- 0.17924 0.18501 0.20178 0.24103 0.28741 Eigenvalues --- 0.29612 0.30790 0.32932 0.33536 0.33757 Eigenvalues --- 0.34031 0.34191 0.34274 0.34307 0.34468 Eigenvalues --- 0.34651 0.34728 0.34807 0.351681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.88660268D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96620 0.03380 Iteration 1 RMS(Cart)= 0.00035215 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89478 -0.00001 0.00000 -0.00005 -0.00005 2.89473 R2 2.07153 0.00000 -0.00000 0.00001 0.00001 2.07154 R3 2.06963 -0.00000 0.00000 -0.00001 -0.00000 2.06962 R4 2.06424 0.00001 -0.00000 0.00002 0.00001 2.06425 R5 2.94403 0.00003 0.00000 0.00016 0.00016 2.94419 R6 2.07404 -0.00002 -0.00000 -0.00005 -0.00006 2.07399 R7 2.07464 0.00001 -0.00000 0.00003 0.00003 2.07467 R8 2.88939 0.00000 -0.00000 0.00000 0.00000 2.88939 R9 2.88876 -0.00000 -0.00002 -0.00002 -0.00004 2.88872 R10 3.53854 -0.00001 0.00007 -0.00009 -0.00002 3.53852 R11 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 R12 2.06645 0.00001 -0.00000 0.00002 0.00002 2.06647 R13 2.06729 -0.00000 -0.00000 -0.00001 -0.00002 2.06728 R14 2.06830 0.00000 0.00001 0.00000 0.00001 2.06830 R15 2.07433 -0.00001 -0.00000 -0.00001 -0.00001 2.07432 R16 2.06669 0.00001 0.00000 0.00001 0.00001 2.06670 A1 1.90891 0.00001 0.00000 0.00006 0.00006 1.90897 A2 1.95562 0.00001 0.00001 0.00003 0.00004 1.95566 A3 1.94474 -0.00001 -0.00002 -0.00003 -0.00005 1.94469 A4 1.88288 -0.00000 0.00001 -0.00002 -0.00000 1.88287 A5 1.88982 -0.00000 0.00001 -0.00003 -0.00003 1.88979 A6 1.87968 -0.00000 -0.00001 -0.00002 -0.00002 1.87965 A7 2.06970 0.00000 -0.00001 -0.00006 -0.00006 2.06963 A8 1.87979 0.00124 -0.00007 0.00018 0.00011 1.87990 A9 1.90818 -0.00125 0.00008 -0.00008 -0.00000 1.90818 A10 1.88281 -0.00005 -0.00005 -0.00019 -0.00024 1.88257 A11 1.86350 0.00006 0.00005 0.00016 0.00021 1.86371 A12 1.84808 -0.00001 0.00000 -0.00001 -0.00001 1.84807 A13 1.93765 0.00044 0.00002 -0.00007 -0.00005 1.93760 A14 1.94852 0.00007 -0.00001 0.00019 0.00018 1.94870 A15 1.93304 -0.00001 -0.00002 -0.00010 -0.00011 1.93293 A16 1.95827 -0.00145 0.00011 -0.00007 0.00004 1.95831 A17 1.83233 0.00104 -0.00009 0.00012 0.00003 1.83236 A18 1.84860 -0.00006 -0.00001 -0.00010 -0.00011 1.84849 A19 1.90832 0.00001 0.00002 0.00001 0.00003 1.90834 A20 1.93528 -0.00000 -0.00003 -0.00001 -0.00004 1.93524 A21 1.94333 0.00001 0.00001 0.00007 0.00008 1.94341 A22 1.88864 -0.00001 -0.00001 -0.00013 -0.00014 1.88850 A23 1.89046 -0.00000 -0.00000 0.00004 0.00004 1.89050 A24 1.89647 0.00000 0.00002 0.00001 0.00003 1.89650 A25 1.93884 0.00001 -0.00003 0.00007 0.00004 1.93889 A26 1.90641 0.00000 -0.00000 0.00004 0.00004 1.90645 A27 1.94280 -0.00000 0.00002 -0.00005 -0.00003 1.94277 A28 1.88877 -0.00000 0.00000 -0.00000 -0.00000 1.88876 A29 1.89300 -0.00001 -0.00000 -0.00004 -0.00005 1.89296 A30 1.89267 -0.00000 0.00001 -0.00002 -0.00000 1.89266 D1 -3.06948 0.00066 0.00012 -0.00045 -0.00033 -3.06981 D2 1.07140 -0.00033 0.00025 -0.00031 -0.00006 1.07134 D3 -0.92899 -0.00034 0.00025 -0.00035 -0.00010 -0.92909 D4 -0.98250 0.00066 0.00014 -0.00041 -0.00027 -0.98277 D5 -3.12481 -0.00032 0.00027 -0.00027 0.00000 -3.12480 D6 1.15798 -0.00033 0.00027 -0.00031 -0.00004 1.15794 D7 1.12495 0.00066 0.00012 -0.00044 -0.00031 1.12463 D8 -1.01736 -0.00033 0.00026 -0.00029 -0.00004 -1.01740 D9 -3.01776 -0.00034 0.00025 -0.00033 -0.00008 -3.01784 D10 -2.35620 -0.00317 -0.00000 0.00000 -0.00000 -2.35620 D11 1.72767 -0.00166 -0.00015 -0.00001 -0.00016 1.72751 D12 -0.32775 -0.00162 -0.00012 0.00005 -0.00006 -0.32782 D13 -0.21540 -0.00154 -0.00014 0.00004 -0.00010 -0.21550 D14 -2.41471 -0.00002 -0.00029 0.00003 -0.00026 -2.41498 D15 1.81305 0.00001 -0.00026 0.00009 -0.00017 1.81288 D16 1.76432 -0.00155 -0.00014 0.00001 -0.00013 1.76419 D17 -0.43500 -0.00003 -0.00029 0.00000 -0.00029 -0.43529 D18 -2.49043 0.00001 -0.00026 0.00006 -0.00019 -2.49062 D19 -1.03977 0.00051 0.00003 -0.00003 0.00000 -1.03977 D20 1.04127 0.00050 0.00001 -0.00019 -0.00018 1.04109 D21 -3.12806 0.00050 0.00001 -0.00013 -0.00012 -3.12818 D22 1.15412 -0.00016 0.00011 0.00012 0.00024 1.15436 D23 -3.04803 -0.00017 0.00010 -0.00004 0.00006 -3.04797 D24 -0.93418 -0.00017 0.00010 0.00002 0.00012 -0.93406 D25 -3.12938 -0.00033 0.00010 0.00005 0.00015 -3.12923 D26 -1.04834 -0.00034 0.00008 -0.00012 -0.00004 -1.04838 D27 1.06551 -0.00034 0.00008 -0.00006 0.00003 1.06554 D28 -0.97423 -0.00016 0.00020 0.00056 0.00075 -0.97348 D29 1.10796 -0.00016 0.00018 0.00062 0.00080 1.10876 D30 -3.08576 -0.00016 0.00020 0.00060 0.00080 -3.08495 D31 3.12102 0.00033 0.00009 0.00055 0.00064 3.12166 D32 -1.07999 0.00033 0.00007 0.00062 0.00069 -1.07930 D33 1.00949 0.00033 0.00010 0.00059 0.00069 1.01018 D34 1.13129 -0.00016 0.00016 0.00049 0.00065 1.13194 D35 -3.06972 -0.00016 0.00014 0.00056 0.00070 -3.06902 D36 -0.98024 -0.00016 0.00017 0.00053 0.00070 -0.97954 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-3.683845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5579 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.529 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5287 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8725 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0985 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3724 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.049 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4254 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8809 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.2785 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6975 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.585 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.7042 -DE/DX = 0.0012 ! ! A9 A(1,2,12) 109.3306 -DE/DX = -0.0012 ! ! A10 A(3,2,11) 107.877 -DE/DX = -0.0001 ! ! A11 A(3,2,12) 106.7708 -DE/DX = 0.0001 ! ! A12 A(11,2,12) 105.8874 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0193 -DE/DX = 0.0004 ! ! A14 A(2,3,13) 111.6419 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 110.755 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.2007 -DE/DX = -0.0014 ! ! A17 A(4,3,17) 104.985 -DE/DX = 0.001 ! ! A18 A(13,3,17) 105.9169 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.3385 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8834 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3448 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.211 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3153 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6595 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0875 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2295 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3144 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2183 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4611 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4419 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.868 -DE/DX = 0.0007 ! ! D2 D(8,1,2,11) 61.3868 -DE/DX = -0.0003 ! ! D3 D(8,1,2,12) -53.2274 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -56.2932 -DE/DX = 0.0007 ! ! D5 D(9,1,2,11) -179.0384 -DE/DX = -0.0003 ! ! D6 D(9,1,2,12) 66.3475 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 64.4546 -DE/DX = 0.0007 ! ! D8 D(10,1,2,11) -58.2905 -DE/DX = -0.0003 ! ! D9 D(10,1,2,12) -172.9047 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -135.0002 -DE/DX = -0.0032 ! ! D11 D(1,2,3,13) 98.9884 -DE/DX = -0.0017 ! ! D12 D(1,2,3,17) -18.7789 -DE/DX = -0.0016 ! ! D13 D(11,2,3,4) -12.3414 -DE/DX = -0.0015 ! ! D14 D(11,2,3,13) -138.3528 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 103.8799 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 101.0878 -DE/DX = -0.0015 ! ! D17 D(12,2,3,13) -24.9236 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -142.6908 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.5742 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) 59.6605 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) -179.2247 -DE/DX = 0.0005 ! ! D22 D(13,3,4,5) 66.126 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -174.6393 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -53.5245 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -179.3001 -DE/DX = -0.0003 ! ! D26 D(17,3,4,6) -60.0654 -DE/DX = -0.0003 ! ! D27 D(17,3,4,7) 61.0494 -DE/DX = -0.0003 ! ! D28 D(2,3,13,14) -55.8191 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 63.4812 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -176.8009 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 178.8211 -DE/DX = 0.0003 ! ! D32 D(4,3,13,15) -61.8786 -DE/DX = 0.0003 ! ! D33 D(4,3,13,16) 57.8394 -DE/DX = 0.0003 ! ! D34 D(17,3,13,14) 64.818 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -175.8817 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -56.1637 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01205042 RMS(Int)= 0.00787637 Iteration 2 RMS(Cart)= 0.00010385 RMS(Int)= 0.00787614 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00787614 Iteration 1 RMS(Cart)= 0.00808107 RMS(Int)= 0.00526143 Iteration 2 RMS(Cart)= 0.00541412 RMS(Int)= 0.00581515 Iteration 3 RMS(Cart)= 0.00362441 RMS(Int)= 0.00668994 Iteration 4 RMS(Cart)= 0.00242503 RMS(Int)= 0.00742432 Iteration 5 RMS(Cart)= 0.00162199 RMS(Int)= 0.00796315 Iteration 6 RMS(Cart)= 0.00108462 RMS(Int)= 0.00834041 Iteration 7 RMS(Cart)= 0.00072517 RMS(Int)= 0.00859914 Iteration 8 RMS(Cart)= 0.00048480 RMS(Int)= 0.00877475 Iteration 9 RMS(Cart)= 0.00032408 RMS(Int)= 0.00889324 Iteration 10 RMS(Cart)= 0.00021663 RMS(Int)= 0.00897292 Iteration 11 RMS(Cart)= 0.00014480 RMS(Int)= 0.00902638 Iteration 12 RMS(Cart)= 0.00009679 RMS(Int)= 0.00906220 Iteration 13 RMS(Cart)= 0.00006470 RMS(Int)= 0.00908619 Iteration 14 RMS(Cart)= 0.00004324 RMS(Int)= 0.00910224 Iteration 15 RMS(Cart)= 0.00002890 RMS(Int)= 0.00911297 Iteration 16 RMS(Cart)= 0.00001932 RMS(Int)= 0.00912015 Iteration 17 RMS(Cart)= 0.00001291 RMS(Int)= 0.00912495 Iteration 18 RMS(Cart)= 0.00000863 RMS(Int)= 0.00912816 Iteration 19 RMS(Cart)= 0.00000577 RMS(Int)= 0.00913031 Iteration 20 RMS(Cart)= 0.00000386 RMS(Int)= 0.00913174 Iteration 21 RMS(Cart)= 0.00000258 RMS(Int)= 0.00913270 Iteration 22 RMS(Cart)= 0.00000172 RMS(Int)= 0.00913334 Iteration 23 RMS(Cart)= 0.00000115 RMS(Int)= 0.00913377 Iteration 24 RMS(Cart)= 0.00000077 RMS(Int)= 0.00913405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980617 -0.260326 1.054646 2 6 0 0.516698 -0.072478 0.790846 3 6 0 1.506021 -0.213676 1.986113 4 6 0 2.451947 0.986708 2.035916 5 1 0 3.028646 1.034439 1.102175 6 1 0 1.891890 1.920277 2.139679 7 1 0 3.154821 0.905579 2.870290 8 1 0 -1.529025 -0.183527 0.108580 9 1 0 -1.201316 -1.239619 1.492684 10 1 0 -1.364495 0.502395 1.736039 11 1 0 0.622953 0.940598 0.382297 12 1 0 0.871409 -0.752567 0.005367 13 6 0 2.206384 -1.572421 1.978374 14 1 0 1.479125 -2.390332 1.971624 15 1 0 2.824569 -1.655411 1.075121 16 1 0 2.853056 -1.691271 2.852309 17 17 0 0.593083 -0.112712 3.617870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531937 0.000000 3 C 2.655782 1.557999 0.000000 4 C 3.781598 2.533232 1.529110 0.000000 5 H 4.213414 2.762620 2.158129 1.098514 0.000000 6 H 3.766115 2.771565 2.173989 1.093609 1.775764 7 H 4.664520 3.498625 2.180147 1.093981 1.777290 8 H 1.096216 2.159352 3.568969 4.575173 4.821102 9 H 1.095262 2.192343 2.936955 4.312535 4.818341 10 H 1.092430 2.182374 2.969033 3.858719 4.470407 11 H 2.113223 1.097509 2.164343 2.466131 2.512844 12 H 2.184785 1.097869 2.148602 3.105850 3.008329 13 C 3.568171 2.552468 1.528646 2.571528 2.870463 14 H 3.380548 2.773617 2.176871 3.514956 3.858239 15 H 4.052915 2.812962 2.155708 2.835977 2.697716 16 H 4.469479 3.511223 2.179011 2.828243 3.243963 17 Cl 3.011385 2.828342 1.872506 2.677065 3.684650 6 7 8 9 10 6 H 0.000000 7 H 1.777189 0.000000 8 H 4.500446 5.545413 0.000000 9 H 4.468945 5.047336 1.771572 0.000000 10 H 3.574543 4.676891 1.773748 1.766483 0.000000 11 H 2.378731 3.549886 2.443274 3.051928 2.444297 12 H 3.569420 4.021343 2.469118 2.597214 3.093448 13 C 3.510536 2.799202 4.402095 3.458189 4.137000 14 H 4.333586 3.805074 4.170118 2.956059 4.063195 15 H 3.845610 3.144895 4.696214 4.068782 4.758277 16 H 3.804597 2.614386 5.385534 4.300058 4.883233 17 Cl 2.829309 2.856273 4.101642 3.001033 2.784198 11 12 13 14 15 11 H 0.000000 12 H 1.752317 0.000000 13 C 3.371940 2.519340 0.000000 14 H 3.788679 2.630163 1.094499 0.000000 15 H 3.473670 2.402984 1.097682 1.775963 0.000000 16 H 4.242765 3.593489 1.093650 1.775381 1.777778 17 Cl 3.402835 3.679273 2.724231 2.946651 3.718201 16 17 16 H 0.000000 17 Cl 2.861015 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8783800 2.4449880 1.9188313 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5198693747 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004529 -0.004019 -0.002452 Rot= 0.999998 -0.001465 -0.000926 -0.000326 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363460871 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312686 -0.007590448 -0.001850311 2 6 -0.000986072 0.008527423 0.000971709 3 6 -0.007099231 0.004404283 0.003638065 4 6 0.006725580 -0.004708767 -0.003530929 5 1 0.000423628 0.000292537 -0.000113698 6 1 -0.000235658 -0.000771843 -0.000074954 7 1 0.000231571 0.000171038 -0.000018906 8 1 -0.000040364 0.000013508 -0.000058626 9 1 -0.000539938 0.000055425 0.000043367 10 1 0.000556142 0.000005103 -0.000166714 11 1 0.002732654 -0.000256098 -0.000674336 12 1 -0.002710673 -0.000881737 0.000114033 13 6 0.002300641 0.002589612 0.000185586 14 1 -0.000269334 0.000549847 -0.000019107 15 1 0.000100396 -0.000071422 -0.000080237 16 1 0.000151519 -0.000050640 -0.000040255 17 17 -0.001653549 -0.002277822 0.001675311 ------------------------------------------------------------------- Cartesian Forces: Max 0.008527423 RMS 0.002580642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007203772 RMS 0.001686147 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 47 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00347 0.00437 0.01491 0.03459 Eigenvalues --- 0.04368 0.04969 0.05249 0.05316 0.05464 Eigenvalues --- 0.05604 0.05687 0.07191 0.07897 0.08069 Eigenvalues --- 0.10415 0.13071 0.13235 0.13741 0.14004 Eigenvalues --- 0.14963 0.15461 0.15639 0.16185 0.16586 Eigenvalues --- 0.17913 0.18506 0.20192 0.24022 0.28751 Eigenvalues --- 0.29606 0.30791 0.32955 0.33534 0.33757 Eigenvalues --- 0.34032 0.34192 0.34275 0.34307 0.34468 Eigenvalues --- 0.34652 0.34727 0.34804 0.351751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19857822D-03 EMin= 2.68464581D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03243330 RMS(Int)= 0.00061248 Iteration 2 RMS(Cart)= 0.00064996 RMS(Int)= 0.00014432 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014432 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000643 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000713 Iteration 5 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000765 Iteration 6 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000801 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89494 0.00029 0.00000 -0.00050 -0.00050 2.89444 R2 2.07155 0.00007 0.00000 0.00013 0.00013 2.07168 R3 2.06975 0.00008 0.00000 -0.00089 -0.00089 2.06886 R4 2.06439 -0.00029 0.00000 0.00048 0.00048 2.06487 R5 2.94419 0.00166 0.00000 0.00626 0.00626 2.95045 R6 2.07399 0.00028 0.00000 -0.00053 -0.00053 2.07346 R7 2.07467 -0.00041 0.00000 -0.00036 -0.00036 2.07431 R8 2.88960 0.00036 0.00000 -0.00003 -0.00003 2.88957 R9 2.88872 -0.00164 0.00000 0.00008 0.00008 2.88880 R10 3.53852 0.00214 0.00000 -0.00098 -0.00098 3.53755 R11 2.07589 0.00033 0.00000 -0.00021 -0.00021 2.07568 R12 2.06662 -0.00055 0.00000 0.00030 0.00030 2.06692 R13 2.06732 0.00012 0.00000 -0.00020 -0.00020 2.06712 R14 2.06830 -0.00023 0.00000 0.00006 0.00006 2.06837 R15 2.07432 0.00013 0.00000 -0.00001 -0.00001 2.07431 R16 2.06670 0.00006 0.00000 0.00019 0.00019 2.06689 A1 1.90897 -0.00001 0.00000 -0.00074 -0.00074 1.90823 A2 1.95569 0.00096 0.00000 -0.00034 -0.00034 1.95534 A3 1.94470 -0.00091 0.00000 0.00089 0.00089 1.94559 A4 1.88283 -0.00030 0.00000 0.00133 0.00133 1.88415 A5 1.88977 0.00027 0.00000 -0.00064 -0.00064 1.88914 A6 1.87968 -0.00002 0.00000 -0.00048 -0.00048 1.87920 A7 2.06852 0.00124 0.00000 0.00344 0.00320 2.07172 A8 1.84618 0.00354 0.00000 0.03340 0.03343 1.87961 A9 1.94232 -0.00440 0.00000 -0.03776 -0.03762 1.90469 A10 1.88364 -0.00187 0.00000 -0.00465 -0.00498 1.87865 A11 1.86250 0.00142 0.00000 0.00721 0.00697 1.86947 A12 1.84855 -0.00001 0.00000 -0.00126 -0.00092 1.84763 A13 1.92480 0.00312 0.00000 0.01321 0.01277 1.93757 A14 1.94722 0.00130 0.00000 0.00147 0.00140 1.94862 A15 1.93271 -0.00114 0.00000 0.00415 0.00377 1.93648 A16 1.99820 -0.00663 0.00000 -0.04259 -0.04244 1.95576 A17 1.80379 0.00357 0.00000 0.03038 0.03015 1.83394 A18 1.85013 -0.00020 0.00000 -0.00433 -0.00398 1.84615 A19 1.90835 0.00068 0.00000 -0.00041 -0.00041 1.90794 A20 1.93524 -0.00105 0.00000 -0.00006 -0.00006 1.93518 A21 1.94344 0.00043 0.00000 0.00085 0.00085 1.94429 A22 1.88852 0.00012 0.00000 -0.00116 -0.00116 1.88736 A23 1.89043 -0.00041 0.00000 0.00087 0.00087 1.89131 A24 1.89650 0.00023 0.00000 -0.00012 -0.00012 1.89638 A25 1.93889 -0.00089 0.00000 -0.00024 -0.00024 1.93865 A26 1.90645 0.00020 0.00000 0.00019 0.00019 1.90665 A27 1.94277 0.00029 0.00000 0.00000 0.00000 1.94277 A28 1.88876 0.00025 0.00000 -0.00015 -0.00015 1.88862 A29 1.89296 0.00029 0.00000 0.00006 0.00006 1.89301 A30 1.89266 -0.00014 0.00000 0.00013 0.00013 1.89280 D1 -3.08825 0.00058 0.00000 0.00052 0.00053 -3.08772 D2 1.08021 -0.00062 0.00000 -0.02255 -0.02275 1.05746 D3 -0.91950 -0.00043 0.00000 -0.02122 -0.02103 -0.94053 D4 -1.00126 0.00082 0.00000 0.00147 0.00148 -0.99977 D5 -3.11598 -0.00039 0.00000 -0.02160 -0.02180 -3.13778 D6 1.16749 -0.00020 0.00000 -0.02027 -0.02008 1.14741 D7 1.10621 0.00083 0.00000 0.00124 0.00125 1.10747 D8 -1.00851 -0.00038 0.00000 -0.02182 -0.02203 -1.03054 D9 -3.00823 -0.00019 0.00000 -0.02050 -0.02031 -3.02853 D10 -2.26893 -0.00720 0.00000 0.00000 0.00000 -2.26893 D11 1.77309 -0.00189 0.00000 0.04501 0.04514 1.81823 D12 -0.28321 -0.00173 0.00000 0.04681 0.04677 -0.23643 D13 -0.17338 -0.00317 0.00000 0.04300 0.04293 -0.13045 D14 -2.41454 0.00215 0.00000 0.08801 0.08807 -2.32647 D15 1.81235 0.00231 0.00000 0.08981 0.08971 1.90205 D16 1.80677 -0.00337 0.00000 0.04286 0.04289 1.84967 D17 -0.43438 0.00194 0.00000 0.08787 0.08803 -0.34636 D18 -2.49068 0.00210 0.00000 0.08967 0.08966 -2.40102 D19 -1.05376 0.00109 0.00000 0.01004 0.01017 -1.04358 D20 1.02714 0.00102 0.00000 0.00830 0.00844 1.03558 D21 3.14108 0.00088 0.00000 0.00869 0.00882 -3.13328 D22 1.15926 0.00018 0.00000 -0.01097 -0.01081 1.14845 D23 -3.04302 0.00010 0.00000 -0.01270 -0.01254 -3.05557 D24 -0.92909 -0.00003 0.00000 -0.01232 -0.01216 -0.94125 D25 -3.12026 -0.00101 0.00000 -0.01767 -0.01796 -3.13822 D26 -1.03937 -0.00108 0.00000 -0.01940 -0.01969 -1.05906 D27 1.07457 -0.00121 0.00000 -0.01902 -0.01931 1.05526 D28 -0.96901 0.00024 0.00000 -0.00758 -0.00743 -0.97644 D29 1.11323 0.00014 0.00000 -0.00779 -0.00764 1.10559 D30 -3.08048 0.00028 0.00000 -0.00750 -0.00735 -3.08783 D31 3.11276 0.00030 0.00000 0.00804 0.00802 3.12078 D32 -1.08819 0.00020 0.00000 0.00784 0.00781 -1.08038 D33 1.00128 0.00034 0.00000 0.00813 0.00810 1.00939 D34 1.13634 -0.00053 0.00000 -0.00443 -0.00456 1.13178 D35 -3.06462 -0.00063 0.00000 -0.00464 -0.00476 -3.06938 D36 -0.97514 -0.00049 0.00000 -0.00435 -0.00447 -0.97962 Item Value Threshold Converged? Maximum Force 0.003320 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.095368 0.001800 NO RMS Displacement 0.032437 0.001200 NO Predicted change in Energy=-6.288898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997177 -0.246270 1.051463 2 6 0 0.502972 -0.076815 0.792906 3 6 0 1.490676 -0.209638 1.994774 4 6 0 2.456014 0.975164 2.044721 5 1 0 3.033501 1.012930 1.111140 6 1 0 1.910993 1.918006 2.146337 7 1 0 3.156597 0.884242 2.879872 8 1 0 -1.539238 -0.178335 0.100989 9 1 0 -1.229033 -1.215993 1.503629 10 1 0 -1.378309 0.530483 1.718808 11 1 0 0.654530 0.913707 0.345907 12 1 0 0.820942 -0.801201 0.031948 13 6 0 2.226671 -1.549332 1.974458 14 1 0 1.521031 -2.385910 1.959984 15 1 0 2.846631 -1.607829 1.070508 16 1 0 2.876345 -1.659269 2.847455 17 17 0 0.572001 -0.158285 3.625032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531670 0.000000 3 C 2.660938 1.561310 0.000000 4 C 3.795127 2.547170 1.529094 0.000000 5 H 4.223211 2.773516 2.157728 1.098403 0.000000 6 H 3.786858 2.791704 2.174053 1.093767 1.775055 7 H 4.677069 3.510098 2.180657 1.093874 1.777674 8 H 1.096287 2.158628 3.573203 4.590282 4.832127 9 H 1.094794 2.191505 2.941222 4.321287 4.826110 10 H 1.092683 2.182962 2.975737 3.873757 4.479518 11 H 2.138104 1.097229 2.163286 2.476912 2.500986 12 H 2.157062 1.097678 2.156658 3.143276 3.057963 13 C 3.597650 2.556464 1.528686 2.535865 2.821609 14 H 3.427074 2.780366 2.176761 3.489726 3.815785 15 H 4.077875 2.813149 2.155880 2.788104 2.627727 16 H 4.497369 3.515429 2.179123 2.785911 3.190633 17 Cl 3.015512 2.834138 1.871989 2.707692 3.708150 6 7 8 9 10 6 H 0.000000 7 H 1.777153 0.000000 8 H 4.525725 5.558968 0.000000 9 H 4.482721 5.053591 1.772106 0.000000 10 H 3.595484 4.694527 1.773600 1.766001 0.000000 11 H 2.414304 3.561206 2.462754 3.069812 2.482771 12 H 3.612885 4.050515 2.441962 2.557400 3.074993 13 C 3.485919 2.758046 4.423979 3.503524 4.169756 14 H 4.325562 3.770300 4.206482 3.023213 4.119427 15 H 3.803202 3.095205 4.713732 4.117300 4.779413 16 H 3.770991 2.559110 5.406812 4.342406 4.916395 17 Cl 2.879310 2.884834 4.108115 2.977048 2.812791 11 12 13 14 15 11 H 0.000000 12 H 1.751334 0.000000 13 C 3.345200 2.511795 0.000000 14 H 3.774061 2.592055 1.094532 0.000000 15 H 3.418845 2.415092 1.097678 1.775892 0.000000 16 H 4.220713 3.589992 1.093749 1.775525 1.777940 17 Cl 3.450889 3.658628 2.719805 2.938597 3.714931 16 17 16 H 0.000000 17 Cl 2.857898 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8770293 2.4450684 1.8968787 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0947965737 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.11D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.006848 0.019675 0.006052 Rot= 0.999981 -0.005762 0.001130 -0.001989 Ang= -0.71 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.364079453 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120056 -0.002971817 -0.000480205 2 6 0.000586099 0.003949090 0.000476569 3 6 -0.002779682 0.000606513 0.001982141 4 6 0.001829519 -0.001323488 -0.001833076 5 1 0.000033954 -0.000076205 0.000040721 6 1 0.000028715 -0.000022922 0.000062256 7 1 0.000002578 -0.000020061 0.000038603 8 1 0.000024687 0.000006557 0.000003120 9 1 0.000011938 -0.000019410 -0.000031159 10 1 -0.000017742 -0.000029220 -0.000009902 11 1 0.000047505 0.000055111 -0.000212546 12 1 0.000101728 -0.000122203 0.000217727 13 6 0.000043958 -0.000045384 -0.000148119 14 1 0.000003779 0.000036001 0.000011351 15 1 -0.000011815 -0.000017961 -0.000068255 16 1 0.000026683 0.000034489 -0.000078320 17 17 -0.000051960 -0.000039090 0.000029095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003949090 RMS 0.000948816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002632741 RMS 0.000512303 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 47 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.19D-04 DEPred=-6.29D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.2810D+00 6.7077D-01 Trust test= 9.84D-01 RLast= 2.24D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00346 0.00437 0.01453 0.03463 Eigenvalues --- 0.04385 0.04970 0.05252 0.05314 0.05463 Eigenvalues --- 0.05603 0.05690 0.07164 0.07936 0.08072 Eigenvalues --- 0.10681 0.13057 0.13240 0.13743 0.14016 Eigenvalues --- 0.14943 0.15464 0.15685 0.16196 0.16619 Eigenvalues --- 0.17887 0.18569 0.20098 0.24208 0.28815 Eigenvalues --- 0.29586 0.30758 0.32962 0.33536 0.33759 Eigenvalues --- 0.34032 0.34192 0.34274 0.34306 0.34469 Eigenvalues --- 0.34650 0.34730 0.34802 0.351641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02512092D-05 EMin= 2.69476156D-03 Quartic linear search produced a step of 0.03891. Iteration 1 RMS(Cart)= 0.00432346 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89444 0.00011 -0.00002 0.00037 0.00035 2.89479 R2 2.07168 -0.00002 0.00001 -0.00009 -0.00008 2.07160 R3 2.06886 0.00000 -0.00003 -0.00003 -0.00007 2.06879 R4 2.06487 -0.00002 0.00002 0.00003 0.00005 2.06492 R5 2.95045 -0.00045 0.00024 -0.00182 -0.00157 2.94888 R6 2.07346 0.00014 -0.00002 0.00043 0.00041 2.07387 R7 2.07431 -0.00004 -0.00001 -0.00011 -0.00012 2.07419 R8 2.88957 0.00002 -0.00000 0.00010 0.00009 2.88966 R9 2.88880 0.00003 0.00000 0.00070 0.00070 2.88950 R10 3.53755 0.00005 -0.00004 -0.00138 -0.00141 3.53613 R11 2.07568 -0.00002 -0.00001 -0.00013 -0.00014 2.07554 R12 2.06692 -0.00003 0.00001 -0.00001 -0.00000 2.06692 R13 2.06712 0.00003 -0.00001 0.00014 0.00013 2.06725 R14 2.06837 -0.00003 0.00000 -0.00007 -0.00006 2.06830 R15 2.07431 0.00005 -0.00000 0.00007 0.00007 2.07438 R16 2.06689 -0.00005 0.00001 -0.00010 -0.00009 2.06680 A1 1.90823 -0.00004 -0.00003 -0.00031 -0.00034 1.90789 A2 1.95534 -0.00003 -0.00001 -0.00048 -0.00049 1.95485 A3 1.94559 0.00006 0.00003 0.00053 0.00056 1.94615 A4 1.88415 0.00001 0.00005 0.00001 0.00007 1.88422 A5 1.88914 -0.00000 -0.00002 0.00009 0.00006 1.88920 A6 1.87920 -0.00000 -0.00002 0.00016 0.00015 1.87935 A7 2.07172 0.00012 0.00012 0.00028 0.00040 2.07212 A8 1.87961 0.00095 0.00130 0.00002 0.00132 1.88093 A9 1.90469 -0.00093 -0.00146 0.00011 -0.00135 1.90334 A10 1.87865 0.00005 -0.00019 0.00278 0.00257 1.88123 A11 1.86947 -0.00020 0.00027 -0.00314 -0.00288 1.86659 A12 1.84763 0.00002 -0.00004 -0.00004 -0.00006 1.84757 A13 1.93757 0.00054 0.00050 0.00011 0.00058 1.93815 A14 1.94862 -0.00023 0.00005 -0.00263 -0.00258 1.94604 A15 1.93648 0.00005 0.00015 0.00153 0.00167 1.93815 A16 1.95576 -0.00120 -0.00165 -0.00033 -0.00198 1.95378 A17 1.83394 0.00080 0.00117 0.00037 0.00153 1.83547 A18 1.84615 0.00009 -0.00015 0.00126 0.00112 1.84727 A19 1.90794 -0.00004 -0.00002 -0.00026 -0.00028 1.90766 A20 1.93518 0.00005 -0.00000 0.00069 0.00069 1.93587 A21 1.94429 -0.00006 0.00003 -0.00080 -0.00077 1.94351 A22 1.88736 0.00005 -0.00005 0.00104 0.00099 1.88836 A23 1.89131 0.00001 0.00003 -0.00026 -0.00023 1.89108 A24 1.89638 -0.00001 -0.00000 -0.00037 -0.00037 1.89601 A25 1.93865 -0.00003 -0.00001 -0.00014 -0.00015 1.93850 A26 1.90665 -0.00001 0.00001 -0.00035 -0.00034 1.90631 A27 1.94277 0.00002 0.00000 0.00041 0.00041 1.94319 A28 1.88862 0.00000 -0.00001 -0.00022 -0.00022 1.88839 A29 1.89301 0.00003 0.00000 0.00028 0.00028 1.89330 A30 1.89280 -0.00000 0.00001 -0.00001 -0.00000 1.89279 D1 -3.08772 0.00065 0.00002 -0.00042 -0.00040 -3.08812 D2 1.05746 -0.00030 -0.00089 -0.00441 -0.00530 1.05216 D3 -0.94053 -0.00035 -0.00082 -0.00443 -0.00524 -0.94577 D4 -0.99977 0.00063 0.00006 -0.00091 -0.00086 -1.00063 D5 -3.13778 -0.00033 -0.00085 -0.00490 -0.00576 3.13965 D6 1.14741 -0.00037 -0.00078 -0.00492 -0.00569 1.14172 D7 1.10747 0.00065 0.00005 -0.00066 -0.00061 1.10685 D8 -1.03054 -0.00031 -0.00086 -0.00465 -0.00551 -1.03605 D9 -3.02853 -0.00036 -0.00079 -0.00466 -0.00545 -3.03398 D10 -2.26893 -0.00263 0.00000 0.00000 -0.00000 -2.26893 D11 1.81823 -0.00130 0.00176 0.00236 0.00412 1.82235 D12 -0.23643 -0.00129 0.00182 0.00147 0.00329 -0.23314 D13 -0.13045 -0.00123 0.00167 0.00261 0.00428 -0.12617 D14 -2.32647 0.00011 0.00343 0.00496 0.00839 -2.31807 D15 1.90205 0.00012 0.00349 0.00408 0.00757 1.90962 D16 1.84967 -0.00128 0.00167 0.00237 0.00403 1.85370 D17 -0.34636 0.00005 0.00343 0.00472 0.00815 -0.33821 D18 -2.40102 0.00006 0.00349 0.00384 0.00732 -2.39370 D19 -1.04358 0.00050 0.00040 -0.00171 -0.00131 -1.04489 D20 1.03558 0.00056 0.00033 -0.00017 0.00016 1.03575 D21 -3.13328 0.00054 0.00034 -0.00071 -0.00036 -3.13364 D22 1.14845 -0.00031 -0.00042 -0.00536 -0.00577 1.14268 D23 -3.05557 -0.00024 -0.00049 -0.00382 -0.00430 -3.05987 D24 -0.94125 -0.00026 -0.00047 -0.00436 -0.00482 -0.94607 D25 -3.13822 -0.00032 -0.00070 -0.00382 -0.00454 3.14043 D26 -1.05906 -0.00025 -0.00077 -0.00228 -0.00306 -1.06212 D27 1.05526 -0.00028 -0.00075 -0.00282 -0.00359 1.05167 D28 -0.97644 -0.00014 -0.00029 -0.00874 -0.00902 -0.98546 D29 1.10559 -0.00016 -0.00030 -0.00931 -0.00960 1.09599 D30 -3.08783 -0.00016 -0.00029 -0.00929 -0.00956 -3.09740 D31 3.12078 0.00025 0.00031 -0.00658 -0.00627 3.11451 D32 -1.08038 0.00023 0.00030 -0.00715 -0.00685 -1.08723 D33 1.00939 0.00022 0.00032 -0.00713 -0.00681 1.00257 D34 1.13178 -0.00016 -0.00018 -0.00757 -0.00775 1.12403 D35 -3.06938 -0.00018 -0.00019 -0.00814 -0.00833 -3.07771 D36 -0.97962 -0.00018 -0.00017 -0.00812 -0.00829 -0.98791 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013898 0.001800 NO RMS Displacement 0.004324 0.001200 NO Predicted change in Energy=-5.909241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997568 -0.245247 1.050871 2 6 0 0.503250 -0.077118 0.794226 3 6 0 1.489066 -0.208694 1.996700 4 6 0 2.455460 0.975311 2.046671 5 1 0 3.035008 1.010484 1.114355 6 1 0 1.911834 1.919128 2.146689 7 1 0 3.154273 0.884100 2.883362 8 1 0 -1.537891 -0.177855 0.099420 9 1 0 -1.230286 -1.214615 1.503268 10 1 0 -1.379613 0.532119 1.717022 11 1 0 0.656994 0.910573 0.341216 12 1 0 0.821438 -0.806597 0.038337 13 6 0 2.226806 -1.547789 1.972601 14 1 0 1.522064 -2.385165 1.964558 15 1 0 2.839450 -1.606605 1.063654 16 1 0 2.883700 -1.655895 2.840348 17 17 0 0.571164 -0.160479 3.626630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531858 0.000000 3 C 2.660692 1.560478 0.000000 4 C 3.795364 2.547028 1.529144 0.000000 5 H 4.224046 2.774016 2.157513 1.098328 0.000000 6 H 3.788134 2.792537 2.174592 1.093766 1.775631 7 H 4.676669 3.509467 2.180202 1.093943 1.777521 8 H 1.096243 2.158509 3.572548 4.590036 4.832562 9 H 1.094758 2.191298 2.941127 4.321549 4.826495 10 H 1.092709 2.183550 2.975961 3.874645 4.481173 11 H 2.139417 1.097447 2.164655 2.479365 2.502535 12 H 2.156183 1.097612 2.153695 3.143029 3.059329 13 C 3.597609 2.553837 1.529057 2.534522 2.816831 14 H 3.429668 2.781140 2.176959 3.488663 3.813434 15 H 4.071384 2.805308 2.155984 2.789276 2.624875 16 H 4.500711 3.513645 2.179710 2.781467 3.179862 17 Cl 3.017059 2.834445 1.871240 2.708664 3.708531 6 7 8 9 10 6 H 0.000000 7 H 1.776970 0.000000 8 H 4.526505 5.558281 0.000000 9 H 4.484111 5.053080 1.772084 0.000000 10 H 3.597503 4.694716 1.773626 1.766089 0.000000 11 H 2.418996 3.563652 2.461841 3.070605 2.486732 12 H 3.614372 4.049042 2.442434 2.553836 3.074861 13 C 3.485545 2.757492 4.422496 3.504677 4.171042 14 H 4.325740 3.767811 4.208834 3.026286 4.122080 15 H 3.803186 3.100655 4.704486 4.112136 4.775093 16 H 3.769148 2.554728 5.408120 4.348263 4.921901 17 Cl 2.883120 2.883755 4.109699 2.977431 2.816350 11 12 13 14 15 11 H 0.000000 12 H 1.751414 0.000000 13 C 3.342046 2.503158 0.000000 14 H 3.774318 2.587099 1.094497 0.000000 15 H 3.408990 2.400762 1.097714 1.775750 0.000000 16 H 4.217896 3.581271 1.093701 1.775640 1.777928 17 Cl 3.456656 3.654580 2.720587 2.935289 3.715541 16 17 16 H 0.000000 17 Cl 2.863971 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8765207 2.4456890 1.8960134 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0950791728 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.10D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000428 0.002127 0.001381 Rot= 1.000000 -0.000393 0.000056 -0.000125 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364084723 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238573 -0.002802370 -0.000468892 2 6 0.000246264 0.003634398 0.000138001 3 6 -0.002186942 0.000486500 0.001864815 4 6 0.001754739 -0.001308419 -0.001555095 5 1 -0.000006321 0.000002045 0.000004120 6 1 0.000005953 -0.000009817 -0.000002002 7 1 0.000002807 0.000008005 -0.000001885 8 1 -0.000013582 0.000006329 -0.000001330 9 1 0.000005644 -0.000012846 -0.000005834 10 1 -0.000002126 -0.000010365 -0.000002307 11 1 0.000038001 -0.000005592 0.000038947 12 1 -0.000042183 0.000004203 -0.000017665 13 6 -0.000018101 -0.000018818 0.000000967 14 1 -0.000001337 0.000008034 0.000000428 15 1 0.000014529 0.000011969 0.000013352 16 1 -0.000000872 0.000003884 0.000009745 17 17 -0.000035047 0.000002858 -0.000015363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634398 RMS 0.000853295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002419662 RMS 0.000463824 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 47 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.27D-06 DEPred=-5.91D-06 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.2810D+00 1.0620D-01 Trust test= 8.92D-01 RLast= 3.54D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00266 0.00353 0.00438 0.01467 0.03470 Eigenvalues --- 0.04396 0.04982 0.05262 0.05310 0.05463 Eigenvalues --- 0.05622 0.05687 0.07156 0.07941 0.08074 Eigenvalues --- 0.11221 0.13086 0.13240 0.13732 0.14018 Eigenvalues --- 0.14990 0.15488 0.15682 0.16194 0.16626 Eigenvalues --- 0.17889 0.18596 0.20043 0.24546 0.28653 Eigenvalues --- 0.29505 0.30821 0.32916 0.33535 0.33758 Eigenvalues --- 0.34030 0.34188 0.34273 0.34303 0.34460 Eigenvalues --- 0.34651 0.34722 0.34793 0.351601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.62081665D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93268 0.06732 Iteration 1 RMS(Cart)= 0.00087183 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89479 0.00001 -0.00002 0.00005 0.00003 2.89482 R2 2.07160 0.00001 0.00001 0.00001 0.00002 2.07162 R3 2.06879 0.00001 0.00000 0.00002 0.00003 2.06882 R4 2.06492 -0.00001 -0.00000 -0.00004 -0.00004 2.06488 R5 2.94888 0.00001 0.00011 0.00002 0.00013 2.94900 R6 2.07387 -0.00002 -0.00003 -0.00002 -0.00005 2.07382 R7 2.07419 -0.00000 0.00001 -0.00000 0.00001 2.07419 R8 2.88966 0.00005 -0.00001 0.00014 0.00013 2.88979 R9 2.88950 -0.00001 -0.00005 -0.00002 -0.00007 2.88943 R10 3.53613 0.00000 0.00010 0.00009 0.00018 3.53631 R11 2.07554 -0.00001 0.00001 -0.00003 -0.00002 2.07552 R12 2.06692 -0.00001 0.00000 -0.00003 -0.00003 2.06689 R13 2.06725 -0.00000 -0.00001 -0.00000 -0.00001 2.06724 R14 2.06830 -0.00001 0.00000 -0.00002 -0.00002 2.06829 R15 2.07438 -0.00000 -0.00000 0.00001 0.00000 2.07438 R16 2.06680 0.00001 0.00001 0.00000 0.00001 2.06681 A1 1.90789 0.00002 0.00002 0.00005 0.00007 1.90796 A2 1.95485 -0.00002 0.00003 -0.00019 -0.00016 1.95469 A3 1.94615 0.00001 -0.00004 0.00017 0.00013 1.94628 A4 1.88422 -0.00000 -0.00000 -0.00004 -0.00005 1.88417 A5 1.88920 -0.00001 -0.00000 -0.00005 -0.00006 1.88914 A6 1.87935 0.00000 -0.00001 0.00007 0.00006 1.87941 A7 2.07212 -0.00005 -0.00003 -0.00010 -0.00013 2.07199 A8 1.88093 0.00099 -0.00009 0.00039 0.00030 1.88124 A9 1.90334 -0.00096 0.00009 -0.00033 -0.00023 1.90311 A10 1.88123 -0.00007 -0.00017 -0.00031 -0.00048 1.88074 A11 1.86659 0.00010 0.00019 0.00027 0.00046 1.86705 A12 1.84757 -0.00001 0.00000 0.00010 0.00010 1.84767 A13 1.93815 0.00034 -0.00004 0.00007 0.00003 1.93818 A14 1.94604 0.00007 0.00017 0.00014 0.00031 1.94635 A15 1.93815 -0.00005 -0.00011 -0.00025 -0.00036 1.93779 A16 1.95378 -0.00112 0.00013 -0.00008 0.00005 1.95384 A17 1.83547 0.00080 -0.00010 0.00008 -0.00002 1.83544 A18 1.84727 -0.00003 -0.00008 0.00002 -0.00005 1.84722 A19 1.90766 -0.00000 0.00002 -0.00007 -0.00005 1.90761 A20 1.93587 -0.00000 -0.00005 0.00004 -0.00000 1.93587 A21 1.94351 0.00001 0.00005 0.00004 0.00009 1.94360 A22 1.88836 -0.00000 -0.00007 0.00001 -0.00006 1.88830 A23 1.89108 -0.00000 0.00002 0.00001 0.00003 1.89110 A24 1.89601 -0.00000 0.00002 -0.00003 -0.00001 1.89600 A25 1.93850 -0.00000 0.00001 0.00001 0.00002 1.93853 A26 1.90631 -0.00000 0.00002 -0.00001 0.00001 1.90632 A27 1.94319 -0.00001 -0.00003 -0.00009 -0.00012 1.94307 A28 1.88839 0.00001 0.00001 0.00011 0.00013 1.88852 A29 1.89330 0.00001 -0.00002 0.00005 0.00003 1.89333 A30 1.89279 -0.00000 0.00000 -0.00007 -0.00007 1.89272 D1 -3.08812 0.00048 0.00003 -0.00158 -0.00156 -3.08968 D2 1.05216 -0.00024 0.00036 -0.00143 -0.00107 1.05109 D3 -0.94577 -0.00025 0.00035 -0.00158 -0.00123 -0.94700 D4 -1.00063 0.00048 0.00006 -0.00173 -0.00167 -1.00230 D5 3.13965 -0.00024 0.00039 -0.00157 -0.00119 3.13846 D6 1.14172 -0.00026 0.00038 -0.00173 -0.00134 1.14038 D7 1.10685 0.00048 0.00004 -0.00166 -0.00162 1.10524 D8 -1.03605 -0.00024 0.00037 -0.00150 -0.00113 -1.03719 D9 -3.03398 -0.00026 0.00037 -0.00166 -0.00129 -3.03527 D10 -2.26893 -0.00242 0.00000 0.00000 0.00000 -2.26893 D11 1.82235 -0.00126 -0.00028 -0.00005 -0.00033 1.82202 D12 -0.23314 -0.00124 -0.00022 -0.00001 -0.00023 -0.23337 D13 -0.12617 -0.00117 -0.00029 0.00019 -0.00010 -0.12627 D14 -2.31807 -0.00002 -0.00057 0.00014 -0.00043 -2.31850 D15 1.90962 0.00001 -0.00051 0.00018 -0.00033 1.90929 D16 1.85370 -0.00117 -0.00027 0.00029 0.00002 1.85371 D17 -0.33821 -0.00001 -0.00055 0.00023 -0.00031 -0.33852 D18 -2.39370 0.00001 -0.00049 0.00028 -0.00022 -2.39391 D19 -1.04489 0.00037 0.00009 -0.00007 0.00002 -1.04487 D20 1.03575 0.00037 -0.00001 -0.00007 -0.00008 1.03566 D21 -3.13364 0.00037 0.00002 -0.00006 -0.00003 -3.13368 D22 1.14268 -0.00012 0.00039 0.00011 0.00050 1.14318 D23 -3.05987 -0.00012 0.00029 0.00010 0.00039 -3.05947 D24 -0.94607 -0.00012 0.00032 0.00012 0.00044 -0.94563 D25 3.14043 -0.00024 0.00031 0.00014 0.00045 3.14087 D26 -1.06212 -0.00025 0.00021 0.00014 0.00035 -1.06177 D27 1.05167 -0.00024 0.00024 0.00015 0.00039 1.05207 D28 -0.98546 -0.00010 0.00061 0.00088 0.00149 -0.98397 D29 1.09599 -0.00009 0.00065 0.00102 0.00167 1.09765 D30 -3.09740 -0.00010 0.00064 0.00087 0.00151 -3.09588 D31 3.11451 0.00024 0.00042 0.00075 0.00117 3.11567 D32 -1.08723 0.00025 0.00046 0.00088 0.00134 -1.08589 D33 1.00257 0.00025 0.00046 0.00073 0.00119 1.00376 D34 1.12403 -0.00014 0.00052 0.00068 0.00120 1.12522 D35 -3.07771 -0.00013 0.00056 0.00081 0.00137 -3.07634 D36 -0.98791 -0.00013 0.00056 0.00066 0.00122 -0.98669 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002880 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-1.702255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997592 -0.245362 1.051048 2 6 0 0.503169 -0.077176 0.794025 3 6 0 1.489178 -0.208713 1.996432 4 6 0 2.455618 0.975347 2.046303 5 1 0 3.035021 1.010492 1.113906 6 1 0 1.912002 1.919154 2.146294 7 1 0 3.154536 0.884239 2.882909 8 1 0 -1.538370 -0.176439 0.099953 9 1 0 -1.230180 -1.215455 1.501989 10 1 0 -1.379302 0.530980 1.718546 11 1 0 0.657138 0.910629 0.341405 12 1 0 0.820894 -0.806530 0.037816 13 6 0 2.226815 -1.547832 1.972926 14 1 0 1.522037 -2.385155 1.963757 15 1 0 2.840762 -1.606395 1.064841 16 1 0 2.882538 -1.656120 2.841543 17 17 0 0.570885 -0.160009 3.626238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531872 0.000000 3 C 2.660662 1.560544 0.000000 4 C 3.795435 2.547168 1.529213 0.000000 5 H 4.224108 2.774098 2.157532 1.098320 0.000000 6 H 3.788197 2.792629 2.174639 1.093749 1.775574 7 H 4.676738 3.509630 2.180321 1.093936 1.777525 8 H 1.096253 2.158580 3.572635 4.589861 4.832474 9 H 1.094772 2.191207 2.941583 4.322152 4.826737 10 H 1.092686 2.183642 2.975322 3.874468 4.481269 11 H 2.139636 1.097420 2.164331 2.478991 2.502210 12 H 2.156024 1.097615 2.154105 3.143474 3.059721 13 C 3.597651 2.554132 1.529020 2.534594 2.817114 14 H 3.429327 2.780850 2.176935 3.488748 3.813369 15 H 4.072538 2.806455 2.155959 2.788726 2.624546 16 H 4.500169 3.513800 2.179599 2.781957 3.181006 17 Cl 3.016457 2.834233 1.871336 2.708772 3.708618 6 7 8 9 10 6 H 0.000000 7 H 1.776947 0.000000 8 H 4.525935 5.558169 0.000000 9 H 4.484887 5.053849 1.772072 0.000000 10 H 3.597594 4.694275 1.773580 1.766117 0.000000 11 H 2.418559 3.563276 2.461762 3.070693 2.487517 12 H 3.614630 4.049585 2.442745 2.553023 3.074841 13 C 3.485564 2.757481 4.423275 3.504722 4.170162 14 H 4.325791 3.768133 4.209309 3.025909 4.120890 15 H 3.802845 3.099529 4.706653 4.112967 4.775421 16 H 3.769336 2.555214 5.408345 4.347763 4.920144 17 Cl 2.883010 2.884136 4.109003 2.978294 2.814247 11 12 13 14 15 11 H 0.000000 12 H 1.751462 0.000000 13 C 3.342121 2.504155 0.000000 14 H 3.773893 2.587065 1.094489 0.000000 15 H 3.409836 2.403004 1.097714 1.775824 0.000000 16 H 4.217973 3.582326 1.093707 1.775659 1.777888 17 Cl 3.455985 3.654759 2.720588 2.935951 3.715525 16 17 16 H 0.000000 17 Cl 2.863186 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8764932 2.4458108 1.8961267 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0959895722 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.10D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000053 -0.000366 -0.000392 Rot= 1.000000 0.000079 0.000019 0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364084879 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233843 -0.002801453 -0.000495084 2 6 0.000273133 0.003654561 0.000173481 3 6 -0.002230403 0.000497612 0.001887408 4 6 0.001729096 -0.001338891 -0.001570075 5 1 0.000001917 -0.000001635 0.000001029 6 1 -0.000002336 -0.000003580 0.000001871 7 1 0.000001057 -0.000000794 0.000002114 8 1 -0.000000274 -0.000003199 -0.000005005 9 1 0.000000431 -0.000002269 0.000002039 10 1 -0.000000032 -0.000002840 -0.000003359 11 1 -0.000002168 0.000001360 0.000002702 12 1 0.000003026 0.000003227 0.000001810 13 6 -0.000004916 -0.000006381 -0.000003343 14 1 -0.000000057 0.000002709 0.000002320 15 1 -0.000000056 0.000002795 0.000000769 16 1 0.000000977 -0.000000226 0.000000825 17 17 -0.000003239 -0.000000997 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003654561 RMS 0.000859102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416135 RMS 0.000462745 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 47 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-07 DEPred=-1.70D-07 R= 9.20D-01 Trust test= 9.20D-01 RLast= 6.00D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00295 0.00354 0.00439 0.01477 0.03480 Eigenvalues --- 0.04383 0.04979 0.05267 0.05310 0.05463 Eigenvalues --- 0.05618 0.05671 0.07140 0.07908 0.08031 Eigenvalues --- 0.11402 0.13069 0.13238 0.13736 0.14037 Eigenvalues --- 0.15017 0.15380 0.15656 0.16195 0.16641 Eigenvalues --- 0.17904 0.18597 0.20054 0.24469 0.28449 Eigenvalues --- 0.29443 0.30760 0.32847 0.33500 0.33756 Eigenvalues --- 0.34028 0.34158 0.34273 0.34307 0.34455 Eigenvalues --- 0.34652 0.34703 0.34793 0.351381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.93510374D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77650 0.20206 0.02143 Iteration 1 RMS(Cart)= 0.00014618 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89482 -0.00000 -0.00001 0.00001 -0.00001 2.89481 R2 2.07162 0.00000 -0.00000 0.00001 0.00001 2.07163 R3 2.06882 0.00000 -0.00000 0.00001 0.00001 2.06882 R4 2.06488 -0.00000 0.00001 -0.00001 -0.00001 2.06487 R5 2.94900 -0.00000 0.00001 -0.00001 -0.00000 2.94900 R6 2.07382 -0.00000 0.00000 -0.00000 0.00000 2.07382 R7 2.07419 -0.00000 0.00000 -0.00001 -0.00001 2.07418 R8 2.88979 0.00000 -0.00003 0.00003 -0.00000 2.88979 R9 2.88943 -0.00000 0.00000 -0.00000 -0.00000 2.88943 R10 3.53631 0.00000 -0.00001 0.00003 0.00002 3.53633 R11 2.07552 0.00000 0.00001 -0.00000 0.00000 2.07553 R12 2.06689 -0.00000 0.00001 -0.00001 -0.00001 2.06688 R13 2.06724 0.00000 -0.00000 0.00001 0.00000 2.06725 R14 2.06829 -0.00000 0.00000 -0.00001 -0.00001 2.06828 R15 2.07438 -0.00000 -0.00000 -0.00000 -0.00000 2.07438 R16 2.06681 0.00000 -0.00000 0.00000 0.00000 2.06681 A1 1.90796 -0.00000 -0.00001 0.00002 0.00001 1.90797 A2 1.95469 -0.00000 0.00005 -0.00005 -0.00000 1.95469 A3 1.94628 0.00000 -0.00004 0.00004 -0.00001 1.94628 A4 1.88417 0.00000 0.00001 -0.00001 -0.00000 1.88417 A5 1.88914 0.00000 0.00001 0.00000 0.00001 1.88916 A6 1.87941 -0.00000 -0.00002 -0.00000 -0.00002 1.87939 A7 2.07199 0.00001 0.00002 -0.00004 -0.00002 2.07197 A8 1.88124 0.00093 -0.00010 0.00006 -0.00003 1.88120 A9 1.90311 -0.00094 0.00008 -0.00003 0.00005 1.90316 A10 1.88074 -0.00003 0.00005 -0.00005 -0.00000 1.88074 A11 1.86705 0.00003 -0.00004 0.00004 -0.00000 1.86705 A12 1.84767 -0.00000 -0.00002 0.00003 0.00001 1.84768 A13 1.93818 0.00034 -0.00002 0.00002 -0.00000 1.93818 A14 1.94635 0.00003 -0.00001 -0.00002 -0.00003 1.94632 A15 1.93779 0.00000 0.00004 -0.00006 -0.00001 1.93778 A16 1.95384 -0.00110 0.00003 0.00001 0.00005 1.95388 A17 1.83544 0.00078 -0.00003 0.00003 -0.00000 1.83544 A18 1.84722 -0.00003 -0.00001 0.00002 0.00000 1.84722 A19 1.90761 -0.00000 0.00002 -0.00002 0.00000 1.90762 A20 1.93587 -0.00000 -0.00001 -0.00001 -0.00003 1.93584 A21 1.94360 0.00000 -0.00000 0.00000 0.00000 1.94360 A22 1.88830 0.00000 -0.00001 0.00003 0.00002 1.88832 A23 1.89110 -0.00000 -0.00000 -0.00001 -0.00001 1.89109 A24 1.89600 0.00000 0.00001 0.00000 0.00001 1.89601 A25 1.93853 -0.00000 -0.00000 -0.00001 -0.00002 1.93851 A26 1.90632 -0.00000 0.00001 -0.00002 -0.00002 1.90630 A27 1.94307 0.00000 0.00002 -0.00000 0.00001 1.94309 A28 1.88852 0.00000 -0.00002 0.00004 0.00002 1.88854 A29 1.89333 0.00000 -0.00001 0.00001 -0.00000 1.89333 A30 1.89272 0.00000 0.00002 -0.00001 0.00000 1.89273 D1 -3.08968 0.00051 0.00036 0.00002 0.00038 -3.08930 D2 1.05109 -0.00025 0.00035 0.00007 0.00042 1.05151 D3 -0.94700 -0.00026 0.00039 0.00001 0.00040 -0.94660 D4 -1.00230 0.00051 0.00039 -0.00001 0.00038 -1.00192 D5 3.13846 -0.00025 0.00039 0.00004 0.00043 3.13889 D6 1.14038 -0.00026 0.00042 -0.00002 0.00041 1.14078 D7 1.10524 0.00051 0.00037 -0.00002 0.00035 1.10559 D8 -1.03719 -0.00025 0.00037 0.00003 0.00040 -1.03679 D9 -3.03527 -0.00026 0.00041 -0.00003 0.00038 -3.03489 D10 -2.26893 -0.00242 -0.00000 0.00000 0.00000 -2.26893 D11 1.82202 -0.00126 -0.00001 -0.00002 -0.00004 1.82198 D12 -0.23337 -0.00123 -0.00002 0.00001 -0.00001 -0.23339 D13 -0.12627 -0.00117 -0.00007 0.00001 -0.00006 -0.12633 D14 -2.31850 -0.00001 -0.00008 -0.00001 -0.00010 -2.31860 D15 1.90929 0.00001 -0.00009 0.00002 -0.00007 1.90922 D16 1.85371 -0.00118 -0.00009 0.00004 -0.00005 1.85367 D17 -0.33852 -0.00002 -0.00010 0.00002 -0.00008 -0.33860 D18 -2.39391 0.00000 -0.00011 0.00005 -0.00006 -2.39397 D19 -1.04487 0.00040 0.00002 -0.00002 -0.00000 -1.04487 D20 1.03566 0.00040 0.00001 -0.00000 0.00001 1.03568 D21 -3.13368 0.00040 0.00002 -0.00000 0.00001 -3.13367 D22 1.14318 -0.00014 0.00001 -0.00002 -0.00001 1.14317 D23 -3.05947 -0.00014 0.00000 0.00000 0.00000 -3.05947 D24 -0.94563 -0.00014 0.00000 -0.00000 0.00000 -0.94563 D25 3.14087 -0.00026 -0.00000 0.00002 0.00002 3.14089 D26 -1.06177 -0.00026 -0.00001 0.00004 0.00003 -1.06174 D27 1.05207 -0.00026 -0.00001 0.00004 0.00003 1.05210 D28 -0.98397 -0.00012 -0.00014 0.00001 -0.00013 -0.98409 D29 1.09765 -0.00012 -0.00017 0.00004 -0.00012 1.09753 D30 -3.09588 -0.00012 -0.00013 0.00001 -0.00012 -3.09600 D31 3.11567 0.00024 -0.00013 -0.00001 -0.00013 3.11554 D32 -1.08589 0.00024 -0.00015 0.00002 -0.00013 -1.08602 D33 1.00376 0.00024 -0.00012 -0.00001 -0.00013 1.00363 D34 1.12522 -0.00012 -0.00010 -0.00006 -0.00016 1.12507 D35 -3.07634 -0.00012 -0.00013 -0.00002 -0.00015 -3.07649 D36 -0.98669 -0.00012 -0.00009 -0.00006 -0.00015 -0.98684 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.896974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5605 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = 0.0 ! ! R9 R(3,13) 1.529 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8713 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3179 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9957 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5139 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.9551 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.2399 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6821 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7163 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.7869 -DE/DX = 0.0009 ! ! A9 A(1,2,12) 109.0401 -DE/DX = -0.0009 ! ! A10 A(3,2,11) 107.7587 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.9741 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.8638 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0495 -DE/DX = 0.0003 ! ! A14 A(2,3,13) 111.5177 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.0272 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.9467 -DE/DX = -0.0011 ! ! A17 A(4,3,17) 105.1632 -DE/DX = 0.0008 ! ! A18 A(13,3,17) 105.8379 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.2983 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9171 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3602 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1915 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3521 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6326 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0694 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2239 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3299 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2042 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4799 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4451 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.0254 -DE/DX = 0.0005 ! ! D2 D(8,1,2,11) 60.2229 -DE/DX = -0.0003 ! ! D3 D(8,1,2,12) -54.2589 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -57.4278 -DE/DX = 0.0005 ! ! D5 D(9,1,2,11) 179.8205 -DE/DX = -0.0003 ! ! D6 D(9,1,2,12) 65.3387 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 63.3253 -DE/DX = 0.0005 ! ! D8 D(10,1,2,11) -59.4264 -DE/DX = -0.0003 ! ! D9 D(10,1,2,12) -173.9082 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -130.0002 -DE/DX = -0.0024 ! ! D11 D(1,2,3,13) 104.394 -DE/DX = -0.0013 ! ! D12 D(1,2,3,17) -13.3713 -DE/DX = -0.0012 ! ! D13 D(11,2,3,4) -7.2345 -DE/DX = -0.0012 ! ! D14 D(11,2,3,13) -132.8402 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 109.3944 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 106.21 -DE/DX = -0.0012 ! ! D17 D(12,2,3,13) -19.3958 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -137.1611 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.8668 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) 59.3392 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) -179.5465 -DE/DX = 0.0004 ! ! D22 D(13,3,4,5) 65.4991 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -175.2949 -DE/DX = -0.0001 ! ! D24 D(13,3,4,7) -54.1806 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) 179.9589 -DE/DX = -0.0003 ! ! D26 D(17,3,4,6) -60.8352 -DE/DX = -0.0003 ! ! D27 D(17,3,4,7) 60.2791 -DE/DX = -0.0003 ! ! D28 D(2,3,13,14) -56.3773 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 62.8908 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -177.3811 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 178.515 -DE/DX = 0.0002 ! ! D32 D(4,3,13,15) -62.2169 -DE/DX = 0.0002 ! ! D33 D(4,3,13,16) 57.5112 -DE/DX = 0.0002 ! ! D34 D(17,3,13,14) 64.4706 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -176.2613 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -56.5332 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01211474 RMS(Int)= 0.00787461 Iteration 2 RMS(Cart)= 0.00010331 RMS(Int)= 0.00787438 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00787438 Iteration 1 RMS(Cart)= 0.00812084 RMS(Int)= 0.00525780 Iteration 2 RMS(Cart)= 0.00543847 RMS(Int)= 0.00581131 Iteration 3 RMS(Cart)= 0.00363908 RMS(Int)= 0.00668537 Iteration 4 RMS(Cart)= 0.00243372 RMS(Int)= 0.00741871 Iteration 5 RMS(Cart)= 0.00162703 RMS(Int)= 0.00795650 Iteration 6 RMS(Cart)= 0.00108747 RMS(Int)= 0.00833284 Iteration 7 RMS(Cart)= 0.00072672 RMS(Int)= 0.00859081 Iteration 8 RMS(Cart)= 0.00048560 RMS(Int)= 0.00876581 Iteration 9 RMS(Cart)= 0.00032446 RMS(Int)= 0.00888383 Iteration 10 RMS(Cart)= 0.00021678 RMS(Int)= 0.00896315 Iteration 11 RMS(Cart)= 0.00014483 RMS(Int)= 0.00901635 Iteration 12 RMS(Cart)= 0.00009676 RMS(Int)= 0.00905198 Iteration 13 RMS(Cart)= 0.00006464 RMS(Int)= 0.00907582 Iteration 14 RMS(Cart)= 0.00004319 RMS(Int)= 0.00909177 Iteration 15 RMS(Cart)= 0.00002885 RMS(Int)= 0.00910243 Iteration 16 RMS(Cart)= 0.00001928 RMS(Int)= 0.00910956 Iteration 17 RMS(Cart)= 0.00001288 RMS(Int)= 0.00911432 Iteration 18 RMS(Cart)= 0.00000860 RMS(Int)= 0.00911750 Iteration 19 RMS(Cart)= 0.00000575 RMS(Int)= 0.00911962 Iteration 20 RMS(Cart)= 0.00000384 RMS(Int)= 0.00912105 Iteration 21 RMS(Cart)= 0.00000257 RMS(Int)= 0.00912199 Iteration 22 RMS(Cart)= 0.00000171 RMS(Int)= 0.00912263 Iteration 23 RMS(Cart)= 0.00000114 RMS(Int)= 0.00912305 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00912333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987710 -0.216889 1.058094 2 6 0 0.516113 -0.108656 0.786508 3 6 0 1.504500 -0.233331 1.987694 4 6 0 2.422459 0.988314 2.049068 5 1 0 3.005916 1.050973 1.120610 6 1 0 1.840782 1.909171 2.149715 7 1 0 3.119224 0.921358 2.889777 8 1 0 -1.533643 -0.143038 0.110312 9 1 0 -1.252245 -1.170459 1.526495 10 1 0 -1.334767 0.583644 1.715986 11 1 0 0.667762 0.876666 0.327730 12 1 0 0.833619 -0.842383 0.034454 13 6 0 2.242250 -1.572444 1.967659 14 1 0 1.537524 -2.409816 1.959175 15 1 0 2.857355 -1.632666 1.060469 16 1 0 2.896872 -1.679064 2.837315 17 17 0 0.589136 -0.175724 3.618867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531978 0.000000 3 C 2.659988 1.560545 0.000000 4 C 3.750173 2.536051 1.529325 0.000000 5 H 4.190517 2.766854 2.157666 1.098354 0.000000 6 H 3.702990 2.772130 2.174776 1.093826 1.775696 7 H 4.638704 3.501550 2.180458 1.093964 1.777524 8 H 1.096260 2.158685 3.572537 4.548568 4.801453 9 H 1.094839 2.191368 2.947974 4.293813 4.819899 10 H 1.092759 2.183796 2.966936 3.793606 4.406177 11 H 2.114210 1.097422 2.165111 2.460575 2.475077 12 H 2.180899 1.097611 2.153176 3.151909 3.079514 13 C 3.619045 2.552909 1.529019 2.568382 2.860594 14 H 3.463768 2.777366 2.176922 3.512617 3.851808 15 H 4.097433 2.806969 2.155945 2.834784 2.688422 16 H 4.515924 3.512834 2.179610 2.821579 3.226774 17 Cl 3.007607 2.834094 1.871346 2.679613 3.686041 6 7 8 9 10 6 H 0.000000 7 H 1.777042 0.000000 8 H 4.444937 5.523362 0.000000 9 H 4.409006 5.034279 1.772103 0.000000 10 H 3.468321 4.618427 1.773642 1.766237 0.000000 11 H 2.400348 3.546230 2.435826 3.051915 2.454228 12 H 3.613828 4.060497 2.469568 2.585468 3.092410 13 C 3.509411 2.799721 4.444132 3.545097 4.184150 14 H 4.333811 3.803224 4.241302 3.083185 4.155719 15 H 3.842459 3.152457 4.733144 4.161685 4.787026 16 H 3.803097 2.610438 5.424517 4.380879 4.927880 17 Cl 2.841093 2.852456 4.100880 2.959426 2.810516 11 12 13 14 15 11 H 0.000000 12 H 1.751756 0.000000 13 C 3.341635 2.500902 0.000000 14 H 3.770817 2.580093 1.094487 0.000000 15 H 3.409982 2.402657 1.097713 1.775834 0.000000 16 H 4.218851 3.579536 1.093709 1.775656 1.777891 17 Cl 3.456196 3.654069 2.722150 2.940269 3.716571 16 17 16 H 0.000000 17 Cl 2.862953 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8754620 2.4444180 1.9147480 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4005997901 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.14D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004211 -0.003771 -0.000774 Rot= 0.999998 -0.001496 -0.001030 -0.000355 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362931045 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007427 -0.006758451 -0.001262626 2 6 -0.000519695 0.007454443 0.000444327 3 6 -0.006635321 0.004013440 0.003075656 4 6 0.006236331 -0.004158827 -0.003056457 5 1 0.000417110 0.000299013 -0.000100251 6 1 -0.000239179 -0.000767290 -0.000077975 7 1 0.000212274 0.000177097 -0.000008280 8 1 -0.000036989 0.000028364 -0.000042564 9 1 -0.000530721 0.000083514 0.000041956 10 1 0.000552620 0.000001341 -0.000130912 11 1 0.002760508 -0.000399675 -0.000653634 12 1 -0.002771490 -0.000762350 0.000165771 13 6 0.002236610 0.002675887 0.000176274 14 1 -0.000272390 0.000549285 -0.000007111 15 1 0.000111839 -0.000064607 -0.000082952 16 1 0.000151883 -0.000038040 -0.000043034 17 17 -0.001680817 -0.002333145 0.001561811 ------------------------------------------------------------------- Cartesian Forces: Max 0.007454443 RMS 0.002342595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006368834 RMS 0.001557098 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 48 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.00354 0.00439 0.01480 0.03476 Eigenvalues --- 0.04362 0.04979 0.05266 0.05309 0.05462 Eigenvalues --- 0.05617 0.05670 0.07202 0.07871 0.08032 Eigenvalues --- 0.11383 0.13077 0.13236 0.13719 0.14033 Eigenvalues --- 0.15007 0.15380 0.15641 0.16194 0.16648 Eigenvalues --- 0.17895 0.18597 0.20075 0.24373 0.28463 Eigenvalues --- 0.29438 0.30759 0.32869 0.33499 0.33756 Eigenvalues --- 0.34028 0.34158 0.34274 0.34307 0.34455 Eigenvalues --- 0.34653 0.34701 0.34791 0.351461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21054876D-03 EMin= 2.95062632D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03316560 RMS(Int)= 0.00064140 Iteration 2 RMS(Cart)= 0.00068760 RMS(Int)= 0.00015016 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015016 Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000727 Iteration 4 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000807 Iteration 5 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000865 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000906 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89502 0.00023 0.00000 -0.00014 -0.00014 2.89488 R2 2.07163 0.00006 0.00000 0.00009 0.00009 2.07172 R3 2.06895 0.00007 0.00000 -0.00084 -0.00084 2.06811 R4 2.06502 -0.00025 0.00000 0.00042 0.00042 2.06543 R5 2.94900 0.00142 0.00000 0.00388 0.00388 2.95288 R6 2.07383 0.00030 0.00000 -0.00006 -0.00006 2.07377 R7 2.07418 -0.00041 0.00000 -0.00063 -0.00063 2.07355 R8 2.89001 0.00029 0.00000 0.00017 0.00017 2.89018 R9 2.88943 -0.00166 0.00000 0.00031 0.00031 2.88974 R10 3.53633 0.00211 0.00000 -0.00098 -0.00098 3.53535 R11 2.07559 0.00032 0.00000 -0.00033 -0.00033 2.07526 R12 2.06703 -0.00053 0.00000 0.00012 0.00012 2.06715 R13 2.06729 0.00012 0.00000 -0.00005 -0.00005 2.06725 R14 2.06828 -0.00024 0.00000 -0.00013 -0.00013 2.06815 R15 2.07438 0.00014 0.00000 0.00008 0.00008 2.07445 R16 2.06681 0.00006 0.00000 0.00011 0.00011 2.06692 A1 1.90796 0.00001 0.00000 -0.00073 -0.00073 1.90724 A2 1.95471 0.00095 0.00000 -0.00099 -0.00099 1.95373 A3 1.94629 -0.00092 0.00000 0.00131 0.00131 1.94760 A4 1.88413 -0.00029 0.00000 0.00135 0.00135 1.88548 A5 1.88914 0.00027 0.00000 -0.00053 -0.00053 1.88861 A6 1.87942 -0.00001 0.00000 -0.00039 -0.00039 1.87903 A7 2.07102 0.00091 0.00000 0.00239 0.00213 2.07315 A8 1.84750 0.00334 0.00000 0.03362 0.03365 1.88115 A9 1.93713 -0.00399 0.00000 -0.03721 -0.03708 1.90005 A10 1.88178 -0.00182 0.00000 -0.00351 -0.00384 1.87794 A11 1.86583 0.00153 0.00000 0.00601 0.00573 1.87157 A12 1.84812 -0.00004 0.00000 -0.00061 -0.00027 1.84785 A13 1.92542 0.00296 0.00000 0.01372 0.01320 1.93863 A14 1.94494 0.00136 0.00000 -0.00032 -0.00040 1.94454 A15 1.93764 -0.00127 0.00000 0.00384 0.00345 1.94109 A16 1.99381 -0.00630 0.00000 -0.04315 -0.04299 1.95082 A17 1.80702 0.00333 0.00000 0.03068 0.03047 1.83749 A18 1.84876 -0.00013 0.00000 -0.00260 -0.00223 1.84653 A19 1.90763 0.00068 0.00000 -0.00061 -0.00061 1.90702 A20 1.93584 -0.00107 0.00000 0.00014 0.00014 1.93598 A21 1.94363 0.00043 0.00000 0.00011 0.00011 1.94373 A22 1.88835 0.00013 0.00000 0.00027 0.00027 1.88862 A23 1.89102 -0.00040 0.00000 0.00050 0.00050 1.89152 A24 1.89601 0.00024 0.00000 -0.00039 -0.00039 1.89563 A25 1.93851 -0.00088 0.00000 -0.00051 -0.00051 1.93800 A26 1.90630 0.00020 0.00000 -0.00038 -0.00038 1.90592 A27 1.94309 0.00028 0.00000 0.00030 0.00030 1.94339 A28 1.88854 0.00025 0.00000 0.00012 0.00012 1.88865 A29 1.89333 0.00030 0.00000 0.00043 0.00043 1.89376 A30 1.89273 -0.00014 0.00000 0.00006 0.00006 1.89279 D1 -3.10778 0.00039 0.00000 0.00385 0.00384 -3.10394 D2 1.06041 -0.00052 0.00000 -0.02036 -0.02056 1.03985 D3 -0.93700 -0.00037 0.00000 -0.02005 -0.01985 -0.95685 D4 -1.02044 0.00063 0.00000 0.00443 0.00442 -1.01602 D5 -3.13544 -0.00028 0.00000 -0.01978 -0.01998 3.12776 D6 1.15033 -0.00013 0.00000 -0.01947 -0.01927 1.13107 D7 1.08713 0.00063 0.00000 0.00416 0.00416 1.09129 D8 -1.02787 -0.00028 0.00000 -0.02005 -0.02025 -1.04812 D9 -3.02528 -0.00013 0.00000 -0.01974 -0.01953 -3.04481 D10 -2.18167 -0.00637 0.00000 0.00000 -0.00000 -2.18167 D11 1.86749 -0.00141 0.00000 0.04666 0.04678 1.91427 D12 -0.18883 -0.00130 0.00000 0.04763 0.04760 -0.14123 D13 -0.08415 -0.00279 0.00000 0.04355 0.04349 -0.04066 D14 -2.31818 0.00217 0.00000 0.09021 0.09027 -2.22791 D15 1.90869 0.00228 0.00000 0.09118 0.09108 1.99977 D16 1.89625 -0.00295 0.00000 0.04409 0.04412 1.94037 D17 -0.33779 0.00201 0.00000 0.09075 0.09091 -0.24688 D18 -2.39410 0.00212 0.00000 0.09173 0.09172 -2.30238 D19 -1.05891 0.00090 0.00000 0.00864 0.00878 -1.05013 D20 1.02168 0.00083 0.00000 0.00867 0.00881 1.03050 D21 3.13554 0.00069 0.00000 0.00835 0.00849 -3.13915 D22 1.14803 0.00022 0.00000 -0.01459 -0.01443 1.13360 D23 -3.05456 0.00015 0.00000 -0.01455 -0.01440 -3.06896 D24 -0.94070 0.00001 0.00000 -0.01487 -0.01472 -0.95542 D25 -3.13324 -0.00088 0.00000 -0.01946 -0.01976 3.13018 D26 -1.05265 -0.00095 0.00000 -0.01943 -0.01973 -1.07237 D27 1.06121 -0.00109 0.00000 -0.01975 -0.02005 1.04117 D28 -0.97971 0.00031 0.00000 -0.01399 -0.01382 -0.99352 D29 1.10192 0.00022 0.00000 -0.01440 -0.01423 1.08768 D30 -3.09162 0.00035 0.00000 -0.01439 -0.01422 -3.10583 D31 3.10673 0.00023 0.00000 0.00254 0.00248 3.10921 D32 -1.09483 0.00013 0.00000 0.00212 0.00207 -1.09276 D33 0.99482 0.00027 0.00000 0.00214 0.00208 0.99690 D34 1.12947 -0.00054 0.00000 -0.01114 -0.01125 1.11822 D35 -3.07209 -0.00064 0.00000 -0.01155 -0.01167 -3.08376 D36 -0.98244 -0.00050 0.00000 -0.01154 -0.01165 -0.99409 Item Value Threshold Converged? Maximum Force 0.003373 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.095883 0.001800 NO RMS Displacement 0.033165 0.001200 NO Predicted change in Energy=-6.369079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002831 -0.202649 1.054358 2 6 0 0.503290 -0.113247 0.789153 3 6 0 1.488086 -0.229334 1.996799 4 6 0 2.426511 0.976730 2.059088 5 1 0 3.012741 1.027928 1.131884 6 1 0 1.860373 1.907544 2.157420 7 1 0 3.119887 0.899148 2.901652 8 1 0 -1.542284 -0.141588 0.101915 9 1 0 -1.277429 -1.144474 1.539398 10 1 0 -1.347489 0.613071 1.694997 11 1 0 0.699709 0.845043 0.291797 12 1 0 0.782880 -0.889622 0.065903 13 6 0 2.261070 -1.548309 1.962080 14 1 0 1.578380 -2.403622 1.950684 15 1 0 2.872040 -1.584834 1.050792 16 1 0 2.923565 -1.644444 2.827055 17 17 0 0.566650 -0.221686 3.624954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531903 0.000000 3 C 2.663377 1.562597 0.000000 4 C 3.763084 2.549424 1.529415 0.000000 5 H 4.200613 2.777965 2.157164 1.098178 0.000000 6 H 3.723922 2.792387 2.175005 1.093891 1.775782 7 H 4.650081 3.512005 2.180597 1.093939 1.777679 8 H 1.096305 2.158118 3.575113 4.564263 4.814235 9 H 1.094396 2.190264 2.948689 4.299854 4.826070 10 H 1.092981 2.184829 2.973419 3.808921 4.415972 11 H 2.139579 1.097389 2.163991 2.474370 2.467653 12 H 2.153541 1.097278 2.159086 3.187095 3.128193 13 C 3.645245 2.554399 1.529184 2.532312 2.809134 14 H 3.508608 2.784024 2.176650 3.486811 3.808328 15 H 4.114009 2.800893 2.155837 2.788685 2.617804 16 H 4.542886 3.515017 2.180014 2.776218 3.165933 17 Cl 3.011909 2.838581 1.870826 2.710575 3.709487 6 7 8 9 10 6 H 0.000000 7 H 1.776829 0.000000 8 H 4.472373 5.536921 0.000000 9 H 4.420697 5.036716 1.772649 0.000000 10 H 3.489968 4.636303 1.773518 1.765809 0.000000 11 H 2.440615 3.559710 2.456833 3.069814 2.492750 12 H 3.655075 4.086902 2.442794 2.545783 3.074168 13 C 3.484485 2.758697 4.461455 3.586463 4.214807 14 H 4.325322 3.766812 4.274727 3.148055 4.210287 15 H 3.800632 3.107615 4.740209 4.201278 4.801063 16 H 3.767679 2.552247 5.443232 4.422260 4.961838 17 Cl 2.891538 2.880703 4.106802 2.932866 2.843498 11 12 13 14 15 11 H 0.000000 12 H 1.751288 0.000000 13 C 3.309959 2.492870 0.000000 14 H 3.752039 2.545077 1.094420 0.000000 15 H 3.346550 2.412035 1.097754 1.775887 0.000000 16 H 4.191732 3.574388 1.093766 1.775923 1.778010 17 Cl 3.502221 3.627635 2.719584 2.930464 3.714741 16 17 16 H 0.000000 17 Cl 2.866344 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8741376 2.4458651 1.8934182 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0142240302 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.09D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.005909 0.020693 0.005177 Rot= 0.999980 -0.005883 0.001356 -0.001972 Ang= -0.73 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363564875 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067710 -0.002138841 -0.000250568 2 6 0.000314078 0.002886738 0.000166241 3 6 -0.001874087 0.000415560 0.001451500 4 6 0.001301450 -0.000990220 -0.001128594 5 1 -0.000003508 0.000016071 0.000012672 6 1 0.000028384 0.000045462 -0.000023691 7 1 -0.000025747 0.000014214 0.000010434 8 1 -0.000012960 0.000038314 0.000023099 9 1 -0.000014444 0.000000948 -0.000068879 10 1 -0.000004018 0.000025543 0.000040187 11 1 0.000168608 -0.000093126 -0.000116057 12 1 -0.000028421 -0.000149221 0.000060413 13 6 0.000037567 0.000081663 -0.000054978 14 1 0.000016219 -0.000016206 -0.000006649 15 1 0.000000488 -0.000032050 -0.000008250 16 1 0.000009676 0.000013787 -0.000014416 17 17 0.000019005 -0.000118636 -0.000092465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886738 RMS 0.000671100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764862 RMS 0.000340575 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 48 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.34D-04 DEPred=-6.37D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.2810D+00 6.8704D-01 Trust test= 9.95D-01 RLast= 2.29D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00354 0.00439 0.01481 0.03481 Eigenvalues --- 0.04381 0.04979 0.05269 0.05310 0.05463 Eigenvalues --- 0.05620 0.05671 0.07124 0.07913 0.08033 Eigenvalues --- 0.11382 0.13070 0.13239 0.13746 0.14035 Eigenvalues --- 0.15015 0.15383 0.15677 0.16193 0.16633 Eigenvalues --- 0.17918 0.18597 0.20035 0.24512 0.28479 Eigenvalues --- 0.29433 0.30750 0.32857 0.33500 0.33755 Eigenvalues --- 0.34028 0.34157 0.34274 0.34305 0.34455 Eigenvalues --- 0.34651 0.34704 0.34796 0.351511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.79186762D-06 EMin= 2.93943835D-03 Quartic linear search produced a step of 0.05517. Iteration 1 RMS(Cart)= 0.00379397 RMS(Int)= 0.00001419 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000905 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89488 0.00004 -0.00001 0.00000 -0.00000 2.89487 R2 2.07172 -0.00001 0.00000 -0.00003 -0.00002 2.07169 R3 2.06811 -0.00003 -0.00005 -0.00006 -0.00010 2.06801 R4 2.06543 0.00005 0.00002 0.00014 0.00016 2.06560 R5 2.95288 -0.00016 0.00021 -0.00054 -0.00033 2.95256 R6 2.07377 0.00000 -0.00000 -0.00004 -0.00005 2.07372 R7 2.07355 0.00006 -0.00003 0.00030 0.00026 2.07382 R8 2.89018 0.00003 0.00001 0.00015 0.00016 2.89034 R9 2.88974 -0.00001 0.00002 0.00044 0.00046 2.89020 R10 3.53535 -0.00009 -0.00005 -0.00199 -0.00205 3.53330 R11 2.07526 -0.00001 -0.00002 -0.00012 -0.00013 2.07512 R12 2.06715 0.00002 0.00001 0.00014 0.00015 2.06730 R13 2.06725 -0.00001 -0.00000 -0.00000 -0.00000 2.06724 R14 2.06815 0.00000 -0.00001 0.00002 0.00001 2.06817 R15 2.07445 0.00001 0.00000 -0.00001 -0.00000 2.07445 R16 2.06692 -0.00001 0.00001 0.00001 0.00001 2.06693 A1 1.90724 0.00002 -0.00004 0.00001 -0.00003 1.90721 A2 1.95373 0.00002 -0.00005 -0.00038 -0.00043 1.95330 A3 1.94760 -0.00002 0.00007 0.00049 0.00056 1.94816 A4 1.88548 -0.00002 0.00007 -0.00025 -0.00018 1.88530 A5 1.88861 -0.00001 -0.00003 -0.00023 -0.00026 1.88835 A6 1.87903 0.00001 -0.00002 0.00034 0.00032 1.87935 A7 2.07315 0.00004 0.00012 0.00033 0.00043 2.07359 A8 1.88115 0.00076 0.00186 0.00090 0.00276 1.88391 A9 1.90005 -0.00070 -0.00205 -0.00037 -0.00241 1.89764 A10 1.87794 -0.00008 -0.00021 0.00093 0.00070 1.87864 A11 1.87157 -0.00001 0.00032 -0.00153 -0.00123 1.87034 A12 1.84785 -0.00001 -0.00001 -0.00034 -0.00033 1.84752 A13 1.93863 0.00030 0.00073 -0.00057 0.00013 1.93876 A14 1.94454 0.00001 -0.00002 -0.00091 -0.00094 1.94360 A15 1.94109 -0.00002 0.00019 0.00089 0.00106 1.94214 A16 1.95082 -0.00086 -0.00237 0.00017 -0.00219 1.94863 A17 1.83749 0.00061 0.00168 0.00033 0.00200 1.83948 A18 1.84653 -0.00002 -0.00012 0.00023 0.00013 1.84666 A19 1.90702 0.00001 -0.00003 -0.00012 -0.00015 1.90687 A20 1.93598 0.00006 0.00001 0.00076 0.00077 1.93675 A21 1.94373 -0.00001 0.00001 -0.00019 -0.00018 1.94355 A22 1.88862 -0.00004 0.00002 -0.00025 -0.00023 1.88839 A23 1.89152 0.00000 0.00003 0.00008 0.00011 1.89163 A24 1.89563 -0.00003 -0.00002 -0.00031 -0.00033 1.89530 A25 1.93800 0.00003 -0.00003 0.00032 0.00030 1.93830 A26 1.90592 0.00003 -0.00002 0.00019 0.00017 1.90609 A27 1.94339 -0.00001 0.00002 -0.00015 -0.00013 1.94326 A28 1.88865 -0.00003 0.00001 -0.00022 -0.00021 1.88845 A29 1.89376 -0.00000 0.00002 -0.00000 0.00002 1.89378 A30 1.89279 -0.00001 0.00000 -0.00017 -0.00016 1.89263 D1 -3.10394 0.00036 0.00021 -0.00839 -0.00818 -3.11211 D2 1.03985 -0.00021 -0.00113 -0.01067 -0.01181 1.02803 D3 -0.95685 -0.00024 -0.00110 -0.01055 -0.01164 -0.96848 D4 -1.01602 0.00036 0.00024 -0.00894 -0.00870 -1.02472 D5 3.12776 -0.00021 -0.00110 -0.01122 -0.01233 3.11543 D6 1.13107 -0.00024 -0.00106 -0.01110 -0.01215 1.11891 D7 1.09129 0.00037 0.00023 -0.00842 -0.00819 1.08310 D8 -1.04812 -0.00020 -0.00112 -0.01070 -0.01183 -1.05994 D9 -3.04481 -0.00022 -0.00108 -0.01058 -0.01165 -3.05646 D10 -2.18167 -0.00176 -0.00000 0.00000 -0.00000 -2.18167 D11 1.91427 -0.00087 0.00258 0.00089 0.00348 1.91775 D12 -0.14123 -0.00083 0.00263 0.00061 0.00323 -0.13800 D13 -0.04066 -0.00078 0.00240 0.00226 0.00465 -0.03601 D14 -2.22791 0.00012 0.00498 0.00315 0.00813 -2.21978 D15 1.99977 0.00015 0.00503 0.00287 0.00789 2.00766 D16 1.94037 -0.00084 0.00243 0.00158 0.00401 1.94438 D17 -0.24688 0.00006 0.00502 0.00246 0.00749 -0.23939 D18 -2.30238 0.00010 0.00506 0.00218 0.00725 -2.29513 D19 -1.05013 0.00030 0.00048 -0.00191 -0.00141 -1.05154 D20 1.03050 0.00029 0.00049 -0.00182 -0.00133 1.02917 D21 -3.13915 0.00029 0.00047 -0.00182 -0.00134 -3.14049 D22 1.13360 -0.00011 -0.00080 -0.00341 -0.00419 1.12941 D23 -3.06896 -0.00012 -0.00079 -0.00332 -0.00410 -3.07306 D24 -0.95542 -0.00012 -0.00081 -0.00331 -0.00412 -0.95954 D25 3.13018 -0.00021 -0.00109 -0.00286 -0.00397 3.12621 D26 -1.07237 -0.00021 -0.00109 -0.00278 -0.00388 -1.07626 D27 1.04117 -0.00021 -0.00111 -0.00277 -0.00390 1.03727 D28 -0.99352 -0.00008 -0.00076 -0.00199 -0.00274 -0.99627 D29 1.08768 -0.00008 -0.00079 -0.00193 -0.00271 1.08497 D30 -3.10583 -0.00009 -0.00078 -0.00211 -0.00288 -3.10872 D31 3.10921 0.00018 0.00014 -0.00068 -0.00055 3.10867 D32 -1.09276 0.00018 0.00011 -0.00062 -0.00051 -1.09328 D33 0.99690 0.00017 0.00012 -0.00080 -0.00069 0.99621 D34 1.11822 -0.00011 -0.00062 -0.00128 -0.00191 1.11631 D35 -3.08376 -0.00011 -0.00064 -0.00123 -0.00188 -3.08564 D36 -0.99409 -0.00012 -0.00064 -0.00140 -0.00205 -0.99614 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.015873 0.001800 NO RMS Displacement 0.003795 0.001200 NO Predicted change in Energy=-4.041201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003675 -0.201665 1.054111 2 6 0 0.502743 -0.113828 0.790088 3 6 0 1.486813 -0.228787 1.998212 4 6 0 2.426222 0.976683 2.059260 5 1 0 3.013883 1.025114 1.132896 6 1 0 1.861406 1.908698 2.154642 7 1 0 3.118133 0.900233 2.903128 8 1 0 -1.542569 -0.133188 0.101870 9 1 0 -1.280133 -1.146348 1.532366 10 1 0 -1.347408 0.610434 1.699972 11 1 0 0.702791 0.841212 0.288003 12 1 0 0.780489 -0.894681 0.070750 13 6 0 2.261849 -1.546796 1.961930 14 1 0 1.580685 -2.403352 1.951973 15 1 0 2.871070 -1.582581 1.049447 16 1 0 2.926347 -1.641700 2.825512 17 17 0 0.566503 -0.223791 3.625768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531900 0.000000 3 C 2.663568 1.562425 0.000000 4 C 3.763379 2.549467 1.529501 0.000000 5 H 4.201424 2.778584 2.157077 1.098107 0.000000 6 H 3.724713 2.792594 2.175692 1.093969 1.775638 7 H 4.649983 3.511911 2.180542 1.093938 1.777691 8 H 1.096293 2.158083 3.575250 4.562290 4.813100 9 H 1.094342 2.189914 2.952105 4.303713 4.828395 10 H 1.093067 2.185293 2.970867 3.808348 4.417510 11 H 2.141620 1.097365 2.164348 2.475059 2.467551 12 H 2.151862 1.097416 2.158105 3.188198 3.130785 13 C 3.646527 2.553637 1.529426 2.530699 2.804920 14 H 3.511765 2.784574 2.177081 3.485840 3.805170 15 H 4.113465 2.798834 2.156173 2.787013 2.612936 16 H 4.544957 3.514427 2.180139 2.773661 3.159827 17 Cl 3.013199 2.838527 1.869742 2.711760 3.709965 6 7 8 9 10 6 H 0.000000 7 H 1.776682 0.000000 8 H 4.468805 5.535084 0.000000 9 H 4.426037 5.041054 1.772480 0.000000 10 H 3.491232 4.633857 1.773412 1.766041 0.000000 11 H 2.442592 3.560371 2.454739 3.070964 2.500046 12 H 3.656490 4.087623 2.444881 2.538863 3.073709 13 C 3.483953 2.758084 4.464494 3.590337 4.212956 14 H 4.325928 3.765915 4.281500 3.152842 4.209530 15 H 3.798672 3.108302 4.741187 4.201904 4.798756 16 H 3.766895 2.550339 5.446563 4.428553 4.960235 17 Cl 2.896290 2.880357 4.107828 2.939985 2.840366 11 12 13 14 15 11 H 0.000000 12 H 1.751160 0.000000 13 C 3.306853 2.489225 0.000000 14 H 3.750558 2.540748 1.094427 0.000000 15 H 3.340060 2.408647 1.097751 1.775757 0.000000 16 H 4.189034 3.570919 1.093773 1.775948 1.777909 17 Cl 3.506206 3.624092 2.718988 2.929273 3.714131 16 17 16 H 0.000000 17 Cl 2.867009 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8746646 2.4457101 1.8926064 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0164380444 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000686 0.001008 0.001065 Rot= 1.000000 -0.000264 -0.000019 -0.000117 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363568632 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078239 -0.001760760 -0.000211369 2 6 0.000294071 0.002324909 -0.000045630 3 6 -0.001437669 0.000251817 0.001198017 4 6 0.001115783 -0.000813650 -0.000949453 5 1 -0.000000807 0.000009670 -0.000006991 6 1 -0.000005647 0.000005003 -0.000009111 7 1 -0.000005104 0.000002365 -0.000006023 8 1 -0.000003228 -0.000006164 0.000005063 9 1 -0.000000148 0.000002223 0.000020233 10 1 0.000001878 0.000002781 0.000000197 11 1 0.000003394 -0.000009636 0.000018526 12 1 -0.000002317 0.000004965 -0.000006966 13 6 0.000014090 0.000011276 0.000002683 14 1 -0.000000128 -0.000005581 0.000006123 15 1 -0.000005771 -0.000004028 0.000001543 16 1 -0.000000316 -0.000004670 0.000003755 17 17 -0.000046323 -0.000010520 -0.000020598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324909 RMS 0.000542749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494637 RMS 0.000286690 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 48 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-06 DEPred=-4.04D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 1.2810D+00 1.1729D-01 Trust test= 9.30D-01 RLast= 3.91D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00333 0.00347 0.00440 0.01399 0.03481 Eigenvalues --- 0.04398 0.04987 0.05269 0.05316 0.05462 Eigenvalues --- 0.05620 0.05669 0.07111 0.07936 0.08020 Eigenvalues --- 0.11336 0.13069 0.13237 0.13749 0.14031 Eigenvalues --- 0.15021 0.15396 0.15680 0.16185 0.16624 Eigenvalues --- 0.17919 0.18567 0.20017 0.24774 0.28360 Eigenvalues --- 0.29435 0.30834 0.32808 0.33522 0.33756 Eigenvalues --- 0.34029 0.34157 0.34275 0.34301 0.34455 Eigenvalues --- 0.34653 0.34691 0.34794 0.351321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.58201117D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88360 0.11640 Iteration 1 RMS(Cart)= 0.00074718 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89487 -0.00000 0.00000 0.00001 0.00001 2.89488 R2 2.07169 -0.00000 0.00000 -0.00002 -0.00002 2.07168 R3 2.06801 0.00001 0.00001 -0.00001 0.00000 2.06801 R4 2.06560 0.00000 -0.00002 0.00003 0.00001 2.06560 R5 2.95256 -0.00003 0.00004 -0.00004 -0.00000 2.95255 R6 2.07372 -0.00002 0.00001 -0.00007 -0.00006 2.07366 R7 2.07382 -0.00000 -0.00003 0.00003 -0.00000 2.07381 R8 2.89034 0.00001 -0.00002 0.00004 0.00002 2.89036 R9 2.89020 0.00001 -0.00005 0.00005 -0.00000 2.89019 R10 3.53330 0.00000 0.00024 -0.00011 0.00013 3.53343 R11 2.07512 0.00001 0.00002 0.00001 0.00002 2.07514 R12 2.06730 0.00001 -0.00002 0.00004 0.00002 2.06732 R13 2.06724 -0.00001 0.00000 -0.00003 -0.00003 2.06721 R14 2.06817 0.00000 -0.00000 0.00002 0.00001 2.06818 R15 2.07445 -0.00000 0.00000 -0.00001 -0.00001 2.07443 R16 2.06693 0.00000 -0.00000 0.00001 0.00001 2.06694 A1 1.90721 0.00001 0.00000 0.00019 0.00019 1.90740 A2 1.95330 0.00000 0.00005 -0.00008 -0.00003 1.95326 A3 1.94816 -0.00001 -0.00007 -0.00003 -0.00010 1.94806 A4 1.88530 -0.00000 0.00002 0.00005 0.00007 1.88536 A5 1.88835 -0.00000 0.00003 -0.00004 -0.00001 1.88834 A6 1.87935 -0.00000 -0.00004 -0.00008 -0.00012 1.87923 A7 2.07359 -0.00010 -0.00005 -0.00037 -0.00042 2.07316 A8 1.88391 0.00061 -0.00032 0.00052 0.00019 1.88411 A9 1.89764 -0.00055 0.00028 -0.00023 0.00005 1.89769 A10 1.87864 0.00001 -0.00008 0.00009 0.00001 1.87864 A11 1.87034 0.00005 0.00014 -0.00001 0.00013 1.87047 A12 1.84752 -0.00002 0.00004 0.00005 0.00009 1.84761 A13 1.93876 0.00021 -0.00002 0.00006 0.00004 1.93880 A14 1.94360 0.00005 0.00011 0.00007 0.00018 1.94379 A15 1.94214 -0.00005 -0.00012 -0.00024 -0.00037 1.94178 A16 1.94863 -0.00070 0.00026 -0.00029 -0.00004 1.94859 A17 1.83948 0.00051 -0.00023 0.00039 0.00016 1.83964 A18 1.84666 -0.00001 -0.00002 0.00002 0.00001 1.84667 A19 1.90687 0.00001 0.00002 -0.00002 -0.00001 1.90686 A20 1.93675 -0.00001 -0.00009 0.00006 -0.00003 1.93672 A21 1.94355 0.00000 0.00002 0.00006 0.00008 1.94364 A22 1.88839 -0.00001 0.00003 -0.00016 -0.00013 1.88826 A23 1.89163 -0.00000 -0.00001 0.00004 0.00003 1.89166 A24 1.89530 0.00000 0.00004 0.00001 0.00005 1.89535 A25 1.93830 0.00000 -0.00003 0.00008 0.00004 1.93834 A26 1.90609 0.00000 -0.00002 0.00006 0.00004 1.90613 A27 1.94326 0.00000 0.00002 -0.00003 -0.00002 1.94324 A28 1.88845 -0.00000 0.00002 -0.00005 -0.00002 1.88842 A29 1.89378 -0.00001 -0.00000 -0.00009 -0.00009 1.89369 A30 1.89263 -0.00000 0.00002 0.00003 0.00005 1.89267 D1 -3.11211 0.00032 0.00095 0.00093 0.00188 -3.11023 D2 1.02803 -0.00014 0.00138 0.00064 0.00202 1.03005 D3 -0.96848 -0.00016 0.00135 0.00043 0.00179 -0.96670 D4 -1.02472 0.00033 0.00101 0.00106 0.00208 -1.02264 D5 3.11543 -0.00014 0.00144 0.00078 0.00221 3.11764 D6 1.11891 -0.00015 0.00141 0.00056 0.00198 1.12089 D7 1.08310 0.00031 0.00095 0.00088 0.00183 1.08492 D8 -1.05994 -0.00015 0.00138 0.00059 0.00196 -1.05798 D9 -3.05646 -0.00017 0.00136 0.00037 0.00173 -3.05473 D10 -2.18167 -0.00149 0.00000 0.00000 0.00000 -2.18167 D11 1.91775 -0.00077 -0.00040 0.00028 -0.00012 1.91763 D12 -0.13800 -0.00076 -0.00038 0.00037 -0.00001 -0.13800 D13 -0.03601 -0.00073 -0.00054 0.00050 -0.00004 -0.03605 D14 -2.21978 -0.00001 -0.00095 0.00079 -0.00016 -2.21994 D15 2.00766 0.00000 -0.00092 0.00087 -0.00005 2.00761 D16 1.94438 -0.00072 -0.00047 0.00060 0.00013 1.94451 D17 -0.23939 -0.00000 -0.00087 0.00088 0.00001 -0.23938 D18 -2.29513 0.00002 -0.00084 0.00097 0.00012 -2.29501 D19 -1.05154 0.00023 0.00016 -0.00035 -0.00019 -1.05173 D20 1.02917 0.00022 0.00015 -0.00052 -0.00037 1.02880 D21 -3.14049 0.00022 0.00016 -0.00043 -0.00027 -3.14076 D22 1.12941 -0.00007 0.00049 -0.00043 0.00006 1.12946 D23 -3.07306 -0.00008 0.00048 -0.00060 -0.00012 -3.07319 D24 -0.95954 -0.00008 0.00048 -0.00051 -0.00003 -0.95956 D25 3.12621 -0.00014 0.00046 -0.00033 0.00014 3.12635 D26 -1.07626 -0.00015 0.00045 -0.00050 -0.00005 -1.07630 D27 1.03727 -0.00015 0.00045 -0.00041 0.00005 1.03732 D28 -0.99627 -0.00006 0.00032 -0.00086 -0.00054 -0.99681 D29 1.08497 -0.00006 0.00032 -0.00083 -0.00052 1.08446 D30 -3.10872 -0.00006 0.00034 -0.00078 -0.00044 -3.10916 D31 3.10867 0.00015 0.00006 -0.00077 -0.00071 3.10796 D32 -1.09328 0.00015 0.00006 -0.00074 -0.00068 -1.09396 D33 0.99621 0.00016 0.00008 -0.00069 -0.00061 0.99561 D34 1.11631 -0.00010 0.00022 -0.00110 -0.00088 1.11542 D35 -3.08564 -0.00010 0.00022 -0.00108 -0.00086 -3.08649 D36 -0.99614 -0.00010 0.00024 -0.00102 -0.00078 -0.99693 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003552 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-1.215377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003495 -0.201601 1.054257 2 6 0 0.502838 -0.113588 0.789776 3 6 0 1.486786 -0.228868 1.997966 4 6 0 2.426202 0.976587 2.059500 5 1 0 3.014115 1.025186 1.133292 6 1 0 1.861330 1.908596 2.154728 7 1 0 3.117855 0.900087 2.903555 8 1 0 -1.542799 -0.134868 0.102133 9 1 0 -1.279419 -1.145562 1.534246 10 1 0 -1.347304 0.611396 1.698954 11 1 0 0.702878 0.841586 0.288013 12 1 0 0.780481 -0.894277 0.070221 13 6 0 2.261859 -1.546853 1.961720 14 1 0 1.580757 -2.403471 1.952134 15 1 0 2.870845 -1.582828 1.049095 16 1 0 2.926538 -1.641587 2.825188 17 17 0 0.565682 -0.224280 3.625153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531906 0.000000 3 C 2.663237 1.562424 0.000000 4 C 3.763173 2.549513 1.529514 0.000000 5 H 4.201482 2.778727 2.157092 1.098119 0.000000 6 H 3.724405 2.792458 2.175686 1.093979 1.775573 7 H 4.649640 3.511968 2.180600 1.093922 1.777707 8 H 1.096285 2.158225 3.575109 4.562849 4.813988 9 H 1.094343 2.189896 2.950806 4.302446 4.827769 10 H 1.093071 2.185230 2.971114 3.808242 4.417371 11 H 2.141747 1.097333 2.164330 2.475124 2.467797 12 H 2.151905 1.097415 2.158202 3.188380 3.131067 13 C 3.646331 2.553793 1.529423 2.530676 2.804918 14 H 3.511805 2.785059 2.177115 3.485843 3.805353 15 H 4.113189 2.798815 2.156196 2.787334 2.613303 16 H 4.544768 3.514542 2.180127 2.773346 3.159408 17 Cl 3.012032 2.838233 1.869811 2.711990 3.710170 6 7 8 9 10 6 H 0.000000 7 H 1.776707 0.000000 8 H 4.469562 5.535413 0.000000 9 H 4.424611 5.039416 1.772517 0.000000 10 H 3.490814 4.633794 1.773405 1.765968 0.000000 11 H 2.442365 3.560421 2.455826 3.071052 2.499397 12 H 3.656433 4.087890 2.444453 2.539626 3.073644 13 C 3.483935 2.758133 4.463988 3.589488 4.213448 14 H 4.325932 3.765816 4.280849 3.152392 4.210352 15 H 3.798893 3.108843 4.740630 4.201340 4.798928 16 H 3.766694 2.550069 5.446118 4.427487 4.960852 17 Cl 2.896552 2.880711 4.106745 2.936844 2.840442 11 12 13 14 15 11 H 0.000000 12 H 1.751193 0.000000 13 C 3.307016 2.489599 0.000000 14 H 3.751048 2.541595 1.094435 0.000000 15 H 3.340225 2.408717 1.097744 1.775742 0.000000 16 H 4.189041 3.571257 1.093777 1.775899 1.777937 17 Cl 3.505909 3.623889 2.719049 2.928864 3.714230 16 17 16 H 0.000000 17 Cl 2.867463 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8745415 2.4463056 1.8929089 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0262212224 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000223 0.000324 -0.000601 Rot= 1.000000 -0.000074 0.000077 -0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363568723 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063087 -0.001750566 -0.000225396 2 6 0.000288963 0.002283184 -0.000016283 3 6 -0.001444620 0.000259082 0.001206406 4 6 0.001087145 -0.000800685 -0.000964549 5 1 -0.000000679 -0.000000428 -0.000000412 6 1 -0.000002294 0.000001112 0.000000336 7 1 -0.000001778 -0.000000788 0.000001512 8 1 0.000001981 0.000001511 -0.000004531 9 1 0.000000030 0.000001261 -0.000004913 10 1 -0.000001749 0.000000214 -0.000000678 11 1 -0.000004014 0.000001081 -0.000001127 12 1 0.000004643 0.000002726 -0.000001940 13 6 -0.000004056 -0.000001005 0.000006339 14 1 -0.000002215 0.000001005 -0.000002046 15 1 0.000001369 0.000001748 0.000001375 16 1 0.000000282 -0.000001141 0.000001274 17 17 0.000013905 0.000001689 0.000004633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283184 RMS 0.000538319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001487867 RMS 0.000284891 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 48 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.01D-08 DEPred=-1.22D-07 R= 7.42D-01 Trust test= 7.42D-01 RLast= 6.27D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00336 0.00367 0.00441 0.01461 0.03510 Eigenvalues --- 0.04429 0.04999 0.05265 0.05304 0.05461 Eigenvalues --- 0.05621 0.05663 0.07093 0.07951 0.08018 Eigenvalues --- 0.11446 0.13071 0.13242 0.13803 0.14094 Eigenvalues --- 0.15017 0.15388 0.15684 0.16293 0.16624 Eigenvalues --- 0.17901 0.18633 0.20120 0.25407 0.28953 Eigenvalues --- 0.29436 0.31028 0.33324 0.33673 0.33766 Eigenvalues --- 0.34020 0.34193 0.34271 0.34376 0.34451 Eigenvalues --- 0.34653 0.34730 0.34851 0.353481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.54768147D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75086 0.22941 0.01973 Iteration 1 RMS(Cart)= 0.00015360 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89488 -0.00000 -0.00000 -0.00000 -0.00001 2.89487 R2 2.07168 0.00000 0.00000 0.00000 0.00001 2.07168 R3 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 R4 2.06560 0.00000 -0.00001 0.00001 0.00000 2.06561 R5 2.95255 0.00001 0.00001 0.00001 0.00001 2.95257 R6 2.07366 0.00000 0.00002 -0.00001 0.00001 2.07367 R7 2.07381 0.00000 -0.00000 0.00000 -0.00000 2.07381 R8 2.89036 -0.00000 -0.00001 -0.00000 -0.00001 2.89035 R9 2.89019 -0.00000 -0.00001 0.00000 -0.00001 2.89019 R10 3.53343 -0.00000 0.00001 -0.00004 -0.00003 3.53340 R11 2.07514 0.00000 -0.00000 0.00000 0.00000 2.07515 R12 2.06732 0.00000 -0.00001 0.00001 0.00000 2.06732 R13 2.06721 -0.00000 0.00001 -0.00001 0.00000 2.06721 R14 2.06818 0.00000 -0.00000 0.00001 0.00000 2.06818 R15 2.07443 0.00000 0.00000 -0.00000 0.00000 2.07444 R16 2.06694 0.00000 -0.00000 0.00000 0.00000 2.06694 A1 1.90740 -0.00000 -0.00005 0.00001 -0.00004 1.90736 A2 1.95326 0.00000 0.00002 0.00001 0.00003 1.95329 A3 1.94806 0.00000 0.00001 -0.00001 0.00000 1.94807 A4 1.88536 0.00000 -0.00001 0.00001 -0.00001 1.88536 A5 1.88834 0.00000 0.00001 -0.00001 0.00000 1.88835 A6 1.87923 -0.00000 0.00002 -0.00001 0.00001 1.87924 A7 2.07316 0.00003 0.00010 -0.00001 0.00009 2.07325 A8 1.88411 0.00056 -0.00010 0.00001 -0.00010 1.88401 A9 1.89769 -0.00058 0.00003 0.00002 0.00005 1.89774 A10 1.87864 -0.00003 -0.00002 -0.00001 -0.00003 1.87862 A11 1.87047 0.00001 -0.00001 0.00001 -0.00000 1.87047 A12 1.84761 0.00000 -0.00002 -0.00001 -0.00003 1.84758 A13 1.93880 0.00020 -0.00001 -0.00002 -0.00004 1.93876 A14 1.94379 0.00001 -0.00003 -0.00001 -0.00004 1.94375 A15 1.94178 0.00001 0.00007 0.00001 0.00008 1.94186 A16 1.94859 -0.00067 0.00005 0.00001 0.00006 1.94865 A17 1.83964 0.00047 -0.00008 0.00004 -0.00004 1.83960 A18 1.84667 -0.00002 -0.00000 -0.00002 -0.00002 1.84665 A19 1.90686 -0.00000 0.00000 -0.00000 0.00000 1.90686 A20 1.93672 -0.00000 -0.00001 -0.00001 -0.00002 1.93670 A21 1.94364 -0.00000 -0.00002 0.00001 -0.00001 1.94363 A22 1.88826 0.00000 0.00004 -0.00003 0.00001 1.88827 A23 1.89166 0.00000 -0.00001 0.00002 0.00001 1.89167 A24 1.89535 0.00000 -0.00001 0.00001 0.00001 1.89535 A25 1.93834 -0.00000 -0.00002 -0.00001 -0.00003 1.93831 A26 1.90613 -0.00000 -0.00001 0.00000 -0.00001 1.90611 A27 1.94324 0.00000 0.00001 0.00003 0.00003 1.94327 A28 1.88842 0.00000 0.00001 -0.00001 -0.00000 1.88842 A29 1.89369 0.00000 0.00002 -0.00000 0.00002 1.89371 A30 1.89267 -0.00000 -0.00001 0.00000 -0.00001 1.89267 D1 -3.11023 0.00031 -0.00031 -0.00001 -0.00032 -3.11055 D2 1.03005 -0.00016 -0.00027 0.00000 -0.00027 1.02978 D3 -0.96670 -0.00016 -0.00022 0.00000 -0.00021 -0.96691 D4 -1.02264 0.00031 -0.00035 0.00001 -0.00034 -1.02298 D5 3.11764 -0.00016 -0.00031 0.00002 -0.00028 3.11736 D6 1.12089 -0.00016 -0.00025 0.00003 -0.00023 1.12066 D7 1.08492 0.00032 -0.00029 -0.00001 -0.00030 1.08462 D8 -1.05798 -0.00016 -0.00026 0.00001 -0.00025 -1.05823 D9 -3.05473 -0.00016 -0.00020 0.00001 -0.00019 -3.05492 D10 -2.18167 -0.00149 -0.00000 0.00000 0.00000 -2.18166 D11 1.91763 -0.00077 -0.00004 0.00002 -0.00002 1.91761 D12 -0.13800 -0.00076 -0.00006 0.00004 -0.00002 -0.13803 D13 -0.03605 -0.00072 -0.00008 -0.00001 -0.00009 -0.03614 D14 -2.21994 -0.00001 -0.00012 0.00001 -0.00011 -2.22005 D15 2.00761 0.00000 -0.00014 0.00003 -0.00011 2.00750 D16 1.94451 -0.00073 -0.00011 -0.00002 -0.00013 1.94438 D17 -0.23938 -0.00001 -0.00015 -0.00001 -0.00016 -0.23954 D18 -2.29501 -0.00000 -0.00017 0.00001 -0.00016 -2.29517 D19 -1.05173 0.00025 0.00007 0.00003 0.00010 -1.05163 D20 1.02880 0.00025 0.00012 -0.00002 0.00010 1.02891 D21 -3.14076 0.00025 0.00009 -0.00000 0.00009 -3.14067 D22 1.12946 -0.00008 0.00007 0.00000 0.00007 1.12953 D23 -3.07319 -0.00008 0.00011 -0.00004 0.00007 -3.07312 D24 -0.95956 -0.00008 0.00009 -0.00003 0.00006 -0.95950 D25 3.12635 -0.00017 0.00004 0.00000 0.00005 3.12640 D26 -1.07630 -0.00017 0.00009 -0.00004 0.00005 -1.07625 D27 1.03732 -0.00017 0.00006 -0.00002 0.00004 1.03736 D28 -0.99681 -0.00008 0.00019 0.00002 0.00021 -0.99660 D29 1.08446 -0.00008 0.00018 -0.00000 0.00018 1.08464 D30 -3.10916 -0.00008 0.00017 0.00002 0.00018 -3.10898 D31 3.10796 0.00015 0.00019 0.00005 0.00024 3.10820 D32 -1.09396 0.00015 0.00018 0.00003 0.00021 -1.09375 D33 0.99561 0.00015 0.00016 0.00005 0.00021 0.99582 D34 1.11542 -0.00007 0.00026 0.00002 0.00027 1.11570 D35 -3.08649 -0.00007 0.00025 -0.00000 0.00025 -3.08625 D36 -0.99693 -0.00007 0.00024 0.00001 0.00025 -0.99668 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.422986D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5624 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5294 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8698 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0981 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.286 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9138 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6157 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.0233 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.1941 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7835 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.9513 -DE/DX = 0.0006 ! ! A9 A(1,2,12) 108.7297 -DE/DX = -0.0006 ! ! A10 A(3,2,11) 107.6384 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.1701 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.8603 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.085 -DE/DX = 0.0002 ! ! A14 A(2,3,13) 111.3708 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.2555 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.6459 -DE/DX = -0.0007 ! ! A17 A(4,3,17) 105.4037 -DE/DX = 0.0005 ! ! A18 A(13,3,17) 105.8063 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.2551 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9656 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3621 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1894 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.384 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5955 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0586 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2131 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3393 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1987 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5002 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4422 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.203 -DE/DX = 0.0003 ! ! D2 D(8,1,2,11) 59.0177 -DE/DX = -0.0002 ! ! D3 D(8,1,2,12) -55.3877 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.593 -DE/DX = 0.0003 ! ! D5 D(9,1,2,11) 178.6277 -DE/DX = -0.0002 ! ! D6 D(9,1,2,12) 64.2223 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 62.1616 -DE/DX = 0.0003 ! ! D8 D(10,1,2,11) -60.6177 -DE/DX = -0.0002 ! ! D9 D(10,1,2,12) -175.0231 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -125.0002 -DE/DX = -0.0015 ! ! D11 D(1,2,3,13) 109.8719 -DE/DX = -0.0008 ! ! D12 D(1,2,3,17) -7.907 -DE/DX = -0.0008 ! ! D13 D(11,2,3,4) -2.0654 -DE/DX = -0.0007 ! ! D14 D(11,2,3,13) -127.1933 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 115.0278 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 111.4124 -DE/DX = -0.0007 ! ! D17 D(12,2,3,13) -13.7154 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -131.4944 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -60.2597 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) 58.9461 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) -179.9523 -DE/DX = 0.0002 ! ! D22 D(13,3,4,5) 64.7136 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -176.0807 -DE/DX = -0.0001 ! ! D24 D(13,3,4,7) -54.979 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) 179.1265 -DE/DX = -0.0002 ! ! D26 D(17,3,4,6) -61.6677 -DE/DX = -0.0002 ! ! D27 D(17,3,4,7) 59.4339 -DE/DX = -0.0002 ! ! D28 D(2,3,13,14) -57.113 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 62.1348 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -178.1418 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 178.0729 -DE/DX = 0.0002 ! ! D32 D(4,3,13,15) -62.6793 -DE/DX = 0.0001 ! ! D33 D(4,3,13,16) 57.0441 -DE/DX = 0.0001 ! ! D34 D(17,3,13,14) 63.9091 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -176.8431 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -57.1197 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01217553 RMS(Int)= 0.00787291 Iteration 2 RMS(Cart)= 0.00010270 RMS(Int)= 0.00787269 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00787269 Iteration 1 RMS(Cart)= 0.00815817 RMS(Int)= 0.00525431 Iteration 2 RMS(Cart)= 0.00546117 RMS(Int)= 0.00580763 Iteration 3 RMS(Cart)= 0.00365265 RMS(Int)= 0.00668097 Iteration 4 RMS(Cart)= 0.00244168 RMS(Int)= 0.00741332 Iteration 5 RMS(Cart)= 0.00163159 RMS(Int)= 0.00795011 Iteration 6 RMS(Cart)= 0.00109000 RMS(Int)= 0.00832556 Iteration 7 RMS(Cart)= 0.00072807 RMS(Int)= 0.00858280 Iteration 8 RMS(Cart)= 0.00048627 RMS(Int)= 0.00875721 Iteration 9 RMS(Cart)= 0.00032475 RMS(Int)= 0.00887478 Iteration 10 RMS(Cart)= 0.00021687 RMS(Int)= 0.00895376 Iteration 11 RMS(Cart)= 0.00014482 RMS(Int)= 0.00900670 Iteration 12 RMS(Cart)= 0.00009671 RMS(Int)= 0.00904214 Iteration 13 RMS(Cart)= 0.00006458 RMS(Int)= 0.00906584 Iteration 14 RMS(Cart)= 0.00004312 RMS(Int)= 0.00908169 Iteration 15 RMS(Cart)= 0.00002879 RMS(Int)= 0.00909228 Iteration 16 RMS(Cart)= 0.00001923 RMS(Int)= 0.00909935 Iteration 17 RMS(Cart)= 0.00001284 RMS(Int)= 0.00910408 Iteration 18 RMS(Cart)= 0.00000857 RMS(Int)= 0.00910723 Iteration 19 RMS(Cart)= 0.00000572 RMS(Int)= 0.00910934 Iteration 20 RMS(Cart)= 0.00000382 RMS(Int)= 0.00911075 Iteration 21 RMS(Cart)= 0.00000255 RMS(Int)= 0.00911169 Iteration 22 RMS(Cart)= 0.00000170 RMS(Int)= 0.00911232 Iteration 23 RMS(Cart)= 0.00000114 RMS(Int)= 0.00911274 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00911302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992070 -0.172925 1.060502 2 6 0 0.514511 -0.145159 0.783910 3 6 0 1.501993 -0.253175 1.989900 4 6 0 2.391827 0.988901 2.061893 5 1 0 2.982290 1.065375 1.139157 6 1 0 1.789323 1.897032 2.158098 7 1 0 3.081524 0.936421 2.909409 8 1 0 -1.535816 -0.100542 0.111316 9 1 0 -1.299264 -1.098627 1.556921 10 1 0 -1.300472 0.662067 1.695047 11 1 0 0.711516 0.807290 0.275794 12 1 0 0.791595 -0.930004 0.068673 13 6 0 2.277431 -1.571018 1.956554 14 1 0 1.596534 -2.427814 1.948266 15 1 0 2.886853 -1.608572 1.044283 16 1 0 2.941735 -1.663948 2.820507 17 17 0 0.585635 -0.239645 3.619701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532011 0.000000 3 C 2.662812 1.562434 0.000000 4 C 3.715291 2.538435 1.529621 0.000000 5 H 4.163545 2.771557 2.157225 1.098152 0.000000 6 H 3.636700 2.772018 2.175831 1.094061 1.775687 7 H 4.609043 3.503872 2.180724 1.093947 1.777715 8 H 1.096290 2.158289 3.575004 4.518630 4.777981 9 H 1.094406 2.190075 2.957922 4.270472 4.815510 10 H 1.093147 2.185394 2.962839 3.724845 4.337478 11 H 2.116316 1.097339 2.165086 2.458979 2.443034 12 H 2.176776 1.097416 2.157284 3.196227 3.150653 13 C 3.667044 2.552657 1.529421 2.564638 2.848778 14 H 3.545916 2.781549 2.177091 3.509893 3.844132 15 H 4.136108 2.799532 2.156184 2.833275 2.677332 16 H 4.560218 3.513668 2.180148 2.813450 3.205899 17 Cl 3.007176 2.838256 1.869799 2.682988 3.687836 6 7 8 9 10 6 H 0.000000 7 H 1.776802 0.000000 8 H 4.385905 5.497677 0.000000 9 H 4.344509 5.016169 1.772542 0.000000 10 H 3.359521 4.555418 1.773460 1.766104 0.000000 11 H 2.427401 3.545355 2.429344 3.052384 2.466468 12 H 3.654215 4.098427 2.471167 2.571966 3.091363 13 C 3.508025 2.800313 4.484201 3.629823 4.225689 14 H 4.334223 3.800930 4.313027 3.210224 4.243128 15 H 3.838544 3.161263 4.764933 4.248108 4.807597 16 H 3.800976 2.605641 5.461906 4.461201 4.967225 17 Cl 2.854914 2.849055 4.102276 2.923312 2.841615 11 12 13 14 15 11 H 0.000000 12 H 1.751428 0.000000 13 C 3.306569 2.486505 0.000000 14 H 3.747842 2.534608 1.094435 0.000000 15 H 3.340517 2.408813 1.097745 1.775744 0.000000 16 H 4.190043 3.568525 1.093778 1.775912 1.777934 17 Cl 3.506228 3.623371 2.720439 2.933206 3.715151 16 17 16 H 0.000000 17 Cl 2.866803 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8740251 2.4435841 1.9107805 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3036890590 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.003799 -0.003902 0.001003 Rot= 0.999998 -0.001466 -0.001166 -0.000384 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362666170 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208725 -0.005699035 -0.000741400 2 6 -0.000202882 0.006060806 0.000068587 3 6 -0.005940945 0.003656760 0.002341728 4 6 0.005583204 -0.003575527 -0.002485458 5 1 0.000410753 0.000308687 -0.000092835 6 1 -0.000241471 -0.000760050 -0.000082659 7 1 0.000189544 0.000179369 -0.000003092 8 1 -0.000029948 0.000039545 -0.000023530 9 1 -0.000519399 0.000106884 0.000047278 10 1 0.000548308 -0.000005608 -0.000096107 11 1 0.002775489 -0.000540043 -0.000621510 12 1 -0.002815113 -0.000633275 0.000215896 13 6 0.002171275 0.002767982 0.000165196 14 1 -0.000278876 0.000542756 0.000006128 15 1 0.000120203 -0.000058607 -0.000085901 16 1 0.000149144 -0.000027894 -0.000045062 17 17 -0.001710562 -0.002362752 0.001432741 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060806 RMS 0.002057302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005888185 RMS 0.001412361 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00337 0.00367 0.00441 0.01463 0.03510 Eigenvalues --- 0.04404 0.04997 0.05264 0.05303 0.05459 Eigenvalues --- 0.05620 0.05662 0.07155 0.07918 0.08018 Eigenvalues --- 0.11420 0.13080 0.13242 0.13792 0.14087 Eigenvalues --- 0.15007 0.15388 0.15671 0.16293 0.16632 Eigenvalues --- 0.17891 0.18639 0.20138 0.25318 0.28956 Eigenvalues --- 0.29431 0.31025 0.33342 0.33668 0.33768 Eigenvalues --- 0.34020 0.34193 0.34272 0.34376 0.34451 Eigenvalues --- 0.34653 0.34732 0.34847 0.353541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22069475D-03 EMin= 3.36522362D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03320391 RMS(Int)= 0.00065531 Iteration 2 RMS(Cart)= 0.00070483 RMS(Int)= 0.00015364 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015364 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000685 Iteration 4 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000760 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000815 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000853 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89508 0.00016 0.00000 -0.00032 -0.00032 2.89476 R2 2.07169 0.00004 0.00000 0.00003 0.00003 2.07172 R3 2.06813 0.00008 0.00000 -0.00097 -0.00097 2.06716 R4 2.06575 -0.00021 0.00000 0.00074 0.00074 2.06649 R5 2.95257 0.00113 0.00000 0.00292 0.00292 2.95549 R6 2.07367 0.00032 0.00000 -0.00020 -0.00020 2.07347 R7 2.07381 -0.00040 0.00000 -0.00035 -0.00035 2.07346 R8 2.89057 0.00021 0.00000 0.00008 0.00008 2.89065 R9 2.89019 -0.00168 0.00000 0.00029 0.00029 2.89048 R10 3.53341 0.00207 0.00000 -0.00242 -0.00242 3.53098 R11 2.07521 0.00032 0.00000 -0.00030 -0.00030 2.07490 R12 2.06747 -0.00051 0.00000 0.00040 0.00040 2.06788 R13 2.06726 0.00011 0.00000 -0.00020 -0.00020 2.06706 R14 2.06818 -0.00025 0.00000 -0.00002 -0.00002 2.06816 R15 2.07444 0.00014 0.00000 0.00007 0.00007 2.07450 R16 2.06694 0.00006 0.00000 0.00016 0.00016 2.06710 A1 1.90736 0.00002 0.00000 -0.00040 -0.00040 1.90695 A2 1.95332 0.00094 0.00000 -0.00091 -0.00091 1.95241 A3 1.94808 -0.00093 0.00000 0.00124 0.00124 1.94931 A4 1.88531 -0.00028 0.00000 0.00137 0.00137 1.88668 A5 1.88833 0.00027 0.00000 -0.00086 -0.00086 1.88747 A6 1.87927 -0.00001 0.00000 -0.00042 -0.00042 1.87885 A7 2.07250 0.00054 0.00000 0.00147 0.00122 2.07372 A8 1.85030 0.00309 0.00000 0.03469 0.03474 1.88504 A9 1.93157 -0.00351 0.00000 -0.03692 -0.03680 1.89477 A10 1.87963 -0.00175 0.00000 -0.00408 -0.00440 1.87523 A11 1.86925 0.00165 0.00000 0.00629 0.00600 1.87525 A12 1.84796 -0.00007 0.00000 -0.00069 -0.00033 1.84763 A13 1.92608 0.00277 0.00000 0.01296 0.01243 1.93851 A14 1.94248 0.00143 0.00000 -0.00034 -0.00045 1.94203 A15 1.94180 -0.00141 0.00000 0.00353 0.00314 1.94494 A16 1.98861 -0.00589 0.00000 -0.04362 -0.04346 1.94515 A17 1.81131 0.00305 0.00000 0.03165 0.03145 1.84276 A18 1.84805 -0.00004 0.00000 -0.00227 -0.00187 1.84618 A19 1.90688 0.00069 0.00000 -0.00055 -0.00055 1.90633 A20 1.93670 -0.00109 0.00000 0.00029 0.00029 1.93699 A21 1.94365 0.00041 0.00000 0.00014 0.00014 1.94379 A22 1.88829 0.00013 0.00000 -0.00041 -0.00041 1.88788 A23 1.89160 -0.00039 0.00000 0.00090 0.00090 1.89250 A24 1.89536 0.00025 0.00000 -0.00037 -0.00037 1.89499 A25 1.93831 -0.00087 0.00000 -0.00053 -0.00053 1.93777 A26 1.90611 0.00021 0.00000 -0.00026 -0.00026 1.90586 A27 1.94327 0.00027 0.00000 0.00061 0.00061 1.94388 A28 1.88842 0.00025 0.00000 -0.00020 -0.00020 1.88823 A29 1.89371 0.00029 0.00000 0.00036 0.00036 1.89407 A30 1.89267 -0.00014 0.00000 0.00001 0.00001 1.89268 D1 -3.12905 0.00017 0.00000 0.00004 0.00003 -3.12901 D2 1.03872 -0.00039 0.00000 -0.02382 -0.02402 1.01470 D3 -0.95734 -0.00029 0.00000 -0.02395 -0.02373 -0.98107 D4 -1.04152 0.00042 0.00000 0.00091 0.00090 -1.04061 D5 3.12625 -0.00014 0.00000 -0.02295 -0.02315 3.10310 D6 1.13020 -0.00004 0.00000 -0.02308 -0.02286 1.10733 D7 1.06614 0.00041 0.00000 0.00060 0.00059 1.06674 D8 -1.04928 -0.00016 0.00000 -0.02326 -0.02346 -1.07274 D9 -3.04533 -0.00005 0.00000 -0.02339 -0.02317 -3.06850 D10 -2.09440 -0.00539 0.00000 0.00000 0.00000 -2.09440 D11 1.96302 -0.00087 0.00000 0.04775 0.04788 2.01091 D12 -0.09351 -0.00083 0.00000 0.04853 0.04849 -0.04502 D13 0.00610 -0.00233 0.00000 0.04392 0.04385 0.04995 D14 -2.21966 0.00219 0.00000 0.09167 0.09173 -2.12793 D15 2.00699 0.00223 0.00000 0.09245 0.09234 2.09933 D16 1.98695 -0.00245 0.00000 0.04422 0.04425 2.03120 D17 -0.23882 0.00207 0.00000 0.09197 0.09213 -0.14668 D18 -2.29535 0.00211 0.00000 0.09275 0.09274 -2.20261 D19 -1.06571 0.00069 0.00000 0.00831 0.00845 -1.05727 D20 1.01486 0.00062 0.00000 0.00764 0.00778 1.02264 D21 3.12850 0.00047 0.00000 0.00746 0.00760 3.13609 D22 1.13435 0.00028 0.00000 -0.01566 -0.01549 1.11885 D23 -3.06826 0.00021 0.00000 -0.01633 -0.01616 -3.08443 D24 -0.95463 0.00006 0.00000 -0.01651 -0.01634 -0.97097 D25 3.13555 -0.00072 0.00000 -0.02000 -0.02030 3.11524 D26 -1.06706 -0.00079 0.00000 -0.02067 -0.02098 -1.08804 D27 1.04657 -0.00094 0.00000 -0.02085 -0.02116 1.02542 D28 -0.99230 0.00039 0.00000 -0.01352 -0.01335 -1.00565 D29 1.08894 0.00030 0.00000 -0.01426 -0.01409 1.07486 D30 -3.10467 0.00043 0.00000 -0.01403 -0.01386 -3.11853 D31 3.09947 0.00015 0.00000 0.00397 0.00392 3.10339 D32 -1.10247 0.00006 0.00000 0.00323 0.00318 -1.09929 D33 0.98710 0.00019 0.00000 0.00346 0.00341 0.99051 D34 1.12010 -0.00054 0.00000 -0.01085 -0.01097 1.10913 D35 -3.08185 -0.00063 0.00000 -0.01159 -0.01171 -3.09356 D36 -0.99228 -0.00050 0.00000 -0.01136 -0.01148 -1.00376 Item Value Threshold Converged? Maximum Force 0.003411 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.099425 0.001800 NO RMS Displacement 0.033209 0.001200 NO Predicted change in Energy=-6.435880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005972 -0.158515 1.056459 2 6 0 0.501958 -0.150342 0.786976 3 6 0 1.484933 -0.249945 1.999357 4 6 0 2.395609 0.976999 2.071157 5 1 0 2.989224 1.041068 1.149691 6 1 0 1.808534 1.895840 2.163404 7 1 0 3.081619 0.915044 2.920885 8 1 0 -1.544009 -0.095167 0.103364 9 1 0 -1.323801 -1.072823 1.565997 10 1 0 -1.310311 0.689411 1.676323 11 1 0 0.744107 0.770701 0.242032 12 1 0 0.738982 -0.974719 0.102773 13 6 0 2.295585 -1.546149 1.951398 14 1 0 1.637579 -2.420587 1.939148 15 1 0 2.900682 -1.559801 1.035542 16 1 0 2.967009 -1.628527 2.811010 17 17 0 0.563421 -0.286833 3.624413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531842 0.000000 3 C 2.664962 1.563979 0.000000 4 C 3.726896 2.550673 1.529666 0.000000 5 H 4.172443 2.781638 2.156742 1.097990 0.000000 6 H 3.656111 2.790798 2.176240 1.094274 1.775466 7 H 4.619200 3.513298 2.180783 1.093840 1.778074 8 H 1.096307 2.157858 3.576764 4.532366 4.789158 9 H 1.093894 2.188890 2.958702 4.276794 4.821206 10 H 1.093541 2.186423 2.966502 3.737974 4.345919 11 H 2.142314 1.097233 2.163038 2.472997 2.436698 12 H 2.149551 1.097229 2.163048 3.229265 3.197347 13 C 3.691438 2.553674 1.529575 2.527968 2.795990 14 H 3.589494 2.787678 2.176836 3.483623 3.799111 15 H 4.150419 2.793248 2.156156 2.786207 2.604878 16 H 4.585189 3.515426 2.180784 2.768149 3.144394 17 Cl 3.012282 2.841383 1.868516 2.714184 3.711078 6 7 8 9 10 6 H 0.000000 7 H 1.776650 0.000000 8 H 4.409923 5.509572 0.000000 9 H 4.356762 5.019467 1.773020 0.000000 10 H 3.379337 4.570437 1.773239 1.765735 0.000000 11 H 2.467916 3.558237 2.450394 3.070457 2.506877 12 H 3.691917 4.123216 2.446560 2.530953 3.073270 13 C 3.482736 2.759569 4.501451 3.670493 4.251574 14 H 4.325628 3.765035 4.347434 3.274978 4.293160 15 H 3.795565 3.116426 4.771728 4.285415 4.816847 16 H 3.765982 2.548521 5.480130 4.502212 4.995580 17 Cl 2.906703 2.877635 4.108015 2.901114 2.873844 11 12 13 14 15 11 H 0.000000 12 H 1.750974 0.000000 13 C 3.270597 2.483337 0.000000 14 H 3.723280 2.504054 1.094424 0.000000 15 H 3.272875 2.425969 1.097780 1.775637 0.000000 16 H 4.158995 3.567369 1.093860 1.776200 1.778036 17 Cl 3.548454 3.592487 2.717581 2.923498 3.712882 16 17 16 H 0.000000 17 Cl 2.870367 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8737823 2.4455327 1.8903661 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.9675532838 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.005262 0.020610 0.004682 Rot= 0.999979 -0.005967 0.001437 -0.001977 Ang= -0.74 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363306138 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039551 -0.000801483 0.000027805 2 6 0.000273202 0.001251879 0.000142227 3 6 -0.000906307 0.000180881 0.000501471 4 6 0.000503405 -0.000261825 -0.000523130 5 1 0.000023587 -0.000028216 0.000056708 6 1 0.000060532 -0.000028399 0.000022587 7 1 0.000018173 0.000015201 0.000032499 8 1 -0.000018353 0.000009546 0.000020803 9 1 -0.000008142 -0.000046194 -0.000036741 10 1 0.000013580 -0.000026784 -0.000006668 11 1 0.000161745 -0.000049869 -0.000127500 12 1 -0.000019423 -0.000144409 0.000137422 13 6 0.000000067 -0.000028653 -0.000160801 14 1 0.000044807 0.000009098 0.000026558 15 1 0.000008378 -0.000025100 -0.000017463 16 1 -0.000004133 0.000056641 -0.000030603 17 17 -0.000111567 -0.000082316 -0.000065174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251879 RMS 0.000285865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741228 RMS 0.000156720 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.40D-04 DEPred=-6.44D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.2810D+00 7.0219D-01 Trust test= 9.94D-01 RLast= 2.34D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.00367 0.00441 0.01459 0.03513 Eigenvalues --- 0.04431 0.04997 0.05264 0.05304 0.05460 Eigenvalues --- 0.05623 0.05663 0.07092 0.07953 0.08024 Eigenvalues --- 0.11442 0.13071 0.13243 0.13790 0.14088 Eigenvalues --- 0.15010 0.15390 0.15723 0.16293 0.16633 Eigenvalues --- 0.17892 0.18656 0.20043 0.25480 0.28979 Eigenvalues --- 0.29411 0.31028 0.33335 0.33672 0.33768 Eigenvalues --- 0.34020 0.34192 0.34269 0.34373 0.34451 Eigenvalues --- 0.34653 0.34731 0.34835 0.353661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.86763166D-06 EMin= 3.36349610D-03 Quartic linear search produced a step of 0.05520. Iteration 1 RMS(Cart)= 0.00332116 RMS(Int)= 0.00001185 Iteration 2 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000927 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89476 0.00006 -0.00002 0.00017 0.00015 2.89492 R2 2.07172 -0.00001 0.00000 -0.00005 -0.00005 2.07167 R3 2.06716 0.00002 -0.00005 0.00006 0.00000 2.06716 R4 2.06649 -0.00003 0.00004 -0.00008 -0.00004 2.06645 R5 2.95549 -0.00034 0.00016 -0.00114 -0.00098 2.95451 R6 2.07347 0.00006 -0.00001 0.00007 0.00006 2.07353 R7 2.07346 0.00002 -0.00002 0.00018 0.00016 2.07362 R8 2.89065 0.00010 0.00000 0.00034 0.00035 2.89100 R9 2.89048 0.00002 0.00002 0.00052 0.00054 2.89101 R10 3.53098 -0.00000 -0.00013 -0.00091 -0.00105 3.52994 R11 2.07490 -0.00004 -0.00002 -0.00017 -0.00019 2.07471 R12 2.06788 -0.00005 0.00002 -0.00010 -0.00008 2.06780 R13 2.06706 0.00004 -0.00001 0.00011 0.00010 2.06715 R14 2.06816 -0.00003 -0.00000 -0.00009 -0.00009 2.06807 R15 2.07450 0.00002 0.00000 -0.00000 0.00000 2.07451 R16 2.06710 -0.00003 0.00001 -0.00005 -0.00004 2.06705 A1 1.90695 0.00004 -0.00002 0.00024 0.00022 1.90717 A2 1.95241 -0.00002 -0.00005 -0.00075 -0.00080 1.95161 A3 1.94931 -0.00001 0.00007 0.00052 0.00059 1.94990 A4 1.88668 -0.00002 0.00008 -0.00023 -0.00016 1.88652 A5 1.88747 -0.00001 -0.00005 -0.00010 -0.00014 1.88732 A6 1.87885 0.00002 -0.00002 0.00032 0.00029 1.87914 A7 2.07372 -0.00010 0.00007 -0.00038 -0.00033 2.07338 A8 1.88504 0.00038 0.00192 0.00113 0.00305 1.88809 A9 1.89477 -0.00024 -0.00203 -0.00033 -0.00235 1.89242 A10 1.87523 -0.00000 -0.00024 0.00142 0.00116 1.87639 A11 1.87525 -0.00003 0.00033 -0.00187 -0.00156 1.87369 A12 1.84763 -0.00001 -0.00002 0.00008 0.00008 1.84771 A13 1.93851 0.00026 0.00069 0.00018 0.00084 1.93934 A14 1.94203 -0.00007 -0.00002 -0.00094 -0.00097 1.94106 A15 1.94494 -0.00011 0.00017 -0.00005 0.00010 1.94504 A16 1.94515 -0.00043 -0.00240 0.00021 -0.00218 1.94297 A17 1.84276 0.00026 0.00174 0.00004 0.00177 1.84453 A18 1.84618 0.00009 -0.00010 0.00063 0.00055 1.84673 A19 1.90633 0.00000 -0.00003 -0.00014 -0.00017 1.90616 A20 1.93699 0.00006 0.00002 0.00084 0.00086 1.93785 A21 1.94379 -0.00000 0.00001 -0.00032 -0.00031 1.94348 A22 1.88788 0.00000 -0.00002 0.00034 0.00031 1.88820 A23 1.89250 -0.00002 0.00005 -0.00029 -0.00024 1.89226 A24 1.89499 -0.00004 -0.00002 -0.00043 -0.00045 1.89453 A25 1.93777 0.00005 -0.00003 0.00060 0.00057 1.93835 A26 1.90586 0.00003 -0.00001 0.00018 0.00017 1.90602 A27 1.94388 -0.00008 0.00003 -0.00064 -0.00061 1.94327 A28 1.88823 -0.00002 -0.00001 0.00002 0.00001 1.88824 A29 1.89407 0.00001 0.00002 -0.00004 -0.00002 1.89405 A30 1.89268 0.00000 0.00000 -0.00012 -0.00012 1.89255 D1 -3.12901 0.00018 0.00000 -0.00346 -0.00346 -3.13248 D2 1.01470 -0.00007 -0.00133 -0.00609 -0.00743 1.00726 D3 -0.98107 -0.00014 -0.00131 -0.00660 -0.00790 -0.98897 D4 -1.04061 0.00017 0.00005 -0.00407 -0.00402 -1.04464 D5 3.10310 -0.00009 -0.00128 -0.00670 -0.00799 3.09511 D6 1.10733 -0.00015 -0.00126 -0.00721 -0.00846 1.09887 D7 1.06674 0.00018 0.00003 -0.00383 -0.00379 1.06294 D8 -1.07274 -0.00008 -0.00129 -0.00646 -0.00776 -1.08050 D9 -3.06850 -0.00015 -0.00128 -0.00696 -0.00823 -3.07673 D10 -2.09440 -0.00074 0.00000 0.00000 -0.00000 -2.09440 D11 2.01091 -0.00033 0.00264 0.00028 0.00294 2.01384 D12 -0.04502 -0.00032 0.00268 0.00013 0.00281 -0.04222 D13 0.04995 -0.00029 0.00242 0.00248 0.00490 0.05485 D14 -2.12793 0.00012 0.00506 0.00276 0.00783 -2.12009 D15 2.09933 0.00013 0.00510 0.00261 0.00770 2.10703 D16 2.03120 -0.00032 0.00244 0.00235 0.00480 2.03600 D17 -0.14668 0.00009 0.00509 0.00264 0.00773 -0.13895 D18 -2.20261 0.00010 0.00512 0.00249 0.00760 -2.19501 D19 -1.05727 0.00010 0.00047 -0.00308 -0.00261 -1.05987 D20 1.02264 0.00014 0.00043 -0.00224 -0.00180 1.02083 D21 3.13609 0.00012 0.00042 -0.00243 -0.00200 3.13409 D22 1.11885 -0.00011 -0.00086 -0.00402 -0.00486 1.11399 D23 -3.08443 -0.00008 -0.00089 -0.00317 -0.00406 -3.08849 D24 -0.97097 -0.00009 -0.00090 -0.00336 -0.00426 -0.97523 D25 3.11524 -0.00007 -0.00112 -0.00314 -0.00428 3.11096 D26 -1.08804 -0.00004 -0.00116 -0.00230 -0.00348 -1.09152 D27 1.02542 -0.00005 -0.00117 -0.00249 -0.00368 1.02174 D28 -1.00565 0.00001 -0.00074 -0.00456 -0.00529 -1.01093 D29 1.07486 0.00003 -0.00078 -0.00405 -0.00482 1.07004 D30 -3.11853 0.00001 -0.00077 -0.00448 -0.00524 -3.12377 D31 3.10339 0.00003 0.00022 -0.00425 -0.00404 3.09935 D32 -1.09929 0.00006 0.00018 -0.00374 -0.00357 -1.10286 D33 0.99051 0.00003 0.00019 -0.00418 -0.00399 0.98651 D34 1.10913 -0.00012 -0.00061 -0.00476 -0.00537 1.10376 D35 -3.09356 -0.00009 -0.00065 -0.00425 -0.00490 -3.09846 D36 -1.00376 -0.00011 -0.00063 -0.00468 -0.00532 -1.00908 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008846 0.001800 NO RMS Displacement 0.003322 0.001200 NO Predicted change in Energy=-4.132795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006411 -0.157537 1.056458 2 6 0 0.501670 -0.150354 0.787328 3 6 0 1.483567 -0.249300 1.999969 4 6 0 2.395511 0.976906 2.072199 5 1 0 2.991872 1.038368 1.152449 6 1 0 1.810030 1.896984 2.161716 7 1 0 3.079163 0.915230 2.923911 8 1 0 -1.544352 -0.091243 0.103539 9 1 0 -1.324623 -1.073295 1.563149 10 1 0 -1.310516 0.688781 1.678594 11 1 0 0.747009 0.767222 0.237913 12 1 0 0.736639 -0.979003 0.107454 13 6 0 2.295994 -1.544659 1.950187 14 1 0 1.639709 -2.420373 1.941710 15 1 0 2.897728 -1.558513 1.032119 16 1 0 2.970837 -1.624485 2.807330 17 17 0 0.561321 -0.289070 3.623904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531924 0.000000 3 C 2.664324 1.563461 0.000000 4 C 3.727166 2.551126 1.529850 0.000000 5 H 4.174406 2.783429 2.156702 1.097891 0.000000 6 H 3.657183 2.791476 2.176988 1.094233 1.775554 7 H 4.618455 3.513393 2.180763 1.093891 1.777881 8 H 1.096280 2.158070 3.576272 4.532007 4.790987 9 H 1.093896 2.188394 2.959005 4.278067 4.822854 10 H 1.093521 2.186898 2.964824 3.737991 4.348515 11 H 2.144686 1.097266 2.163487 2.475103 2.439120 12 H 2.147938 1.097314 2.161477 3.230737 3.201230 13 C 3.691711 2.552631 1.529859 2.526476 2.791533 14 H 3.592499 2.789394 2.177460 3.482782 3.796600 15 H 4.147966 2.789969 2.156530 2.786097 2.601371 16 H 4.586501 3.514293 2.180582 2.763811 3.135261 17 Cl 3.011123 2.840593 1.867963 2.715646 3.711840 6 7 8 9 10 6 H 0.000000 7 H 1.776368 0.000000 8 H 4.409196 5.508573 0.000000 9 H 4.359689 5.019884 1.772898 0.000000 10 H 3.380971 4.568520 1.773109 1.765910 0.000000 11 H 2.471314 3.560258 2.450582 3.071712 2.512991 12 H 3.693706 4.124072 2.447663 2.525222 3.072593 13 C 3.482213 2.759084 4.502308 3.671628 4.250756 14 H 4.326313 3.763375 4.352237 3.277986 4.294170 15 H 3.794672 3.119487 4.769404 4.283186 4.814310 16 H 3.763647 2.544696 5.481628 4.505860 4.995521 17 Cl 2.911374 2.877474 4.106819 2.901466 2.871271 11 12 13 14 15 11 H 0.000000 12 H 1.751123 0.000000 13 C 3.267419 2.479359 0.000000 14 H 3.722983 2.501516 1.094375 0.000000 15 H 3.265792 2.420980 1.097782 1.775605 0.000000 16 H 4.155427 3.563371 1.093837 1.776129 1.777940 17 Cl 3.551784 3.587781 2.717889 2.921498 3.713170 16 17 16 H 0.000000 17 Cl 2.873307 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8736837 2.4467221 1.8901543 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.9845014342 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000209 0.001802 -0.000386 Rot= 1.000000 -0.000353 0.000157 -0.000105 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363310240 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001177 -0.000529743 -0.000037134 2 6 0.000130472 0.000683522 -0.000046359 3 6 -0.000470856 0.000082438 0.000391389 4 6 0.000350910 -0.000226765 -0.000307543 5 1 0.000004029 -0.000002299 -0.000001070 6 1 -0.000005539 -0.000009283 0.000002167 7 1 0.000007560 -0.000001060 0.000001195 8 1 -0.000008987 -0.000007806 -0.000010527 9 1 -0.000003719 -0.000001407 -0.000001135 10 1 0.000001007 -0.000006590 -0.000003081 11 1 0.000011364 0.000004472 0.000008348 12 1 -0.000002832 0.000011085 0.000002487 13 6 -0.000015135 -0.000006187 -0.000008473 14 1 -0.000002428 0.000008785 0.000004347 15 1 0.000000676 0.000009816 0.000004842 16 1 0.000008344 -0.000003861 0.000006350 17 17 -0.000003687 -0.000005115 -0.000005801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683522 RMS 0.000166913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466691 RMS 0.000089490 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.10D-06 DEPred=-4.13D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 1.2810D+00 9.8618D-02 Trust test= 9.93D-01 RLast= 3.29D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00342 0.00367 0.00442 0.01438 0.03526 Eigenvalues --- 0.04434 0.04996 0.05264 0.05304 0.05460 Eigenvalues --- 0.05623 0.05657 0.07078 0.07956 0.08015 Eigenvalues --- 0.11429 0.13074 0.13242 0.13785 0.14102 Eigenvalues --- 0.15001 0.15405 0.15741 0.16308 0.16634 Eigenvalues --- 0.17894 0.18656 0.20025 0.25468 0.28938 Eigenvalues --- 0.29383 0.31027 0.33363 0.33657 0.33770 Eigenvalues --- 0.34018 0.34180 0.34268 0.34389 0.34442 Eigenvalues --- 0.34652 0.34731 0.34813 0.354221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.44161079D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97171 0.02829 Iteration 1 RMS(Cart)= 0.00016127 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89492 0.00001 -0.00000 0.00001 0.00001 2.89493 R2 2.07167 0.00001 0.00000 0.00003 0.00003 2.07170 R3 2.06716 0.00000 -0.00000 0.00001 0.00001 2.06717 R4 2.06645 -0.00001 0.00000 -0.00001 -0.00001 2.06644 R5 2.95451 -0.00000 0.00003 -0.00002 0.00001 2.95452 R6 2.07353 0.00000 -0.00000 0.00001 0.00001 2.07354 R7 2.07362 -0.00001 -0.00000 -0.00003 -0.00004 2.07359 R8 2.89100 0.00001 -0.00001 0.00002 0.00001 2.89101 R9 2.89101 -0.00001 -0.00002 -0.00001 -0.00002 2.89099 R10 3.52994 -0.00000 0.00003 -0.00010 -0.00007 3.52987 R11 2.07471 0.00000 0.00001 -0.00000 0.00000 2.07472 R12 2.06780 -0.00000 0.00000 -0.00001 -0.00001 2.06779 R13 2.06715 0.00001 -0.00000 0.00002 0.00002 2.06717 R14 2.06807 -0.00001 0.00000 -0.00002 -0.00001 2.06806 R15 2.07451 -0.00000 -0.00000 -0.00001 -0.00001 2.07450 R16 2.06705 0.00001 0.00000 0.00003 0.00003 2.06708 A1 1.90717 0.00001 -0.00001 0.00004 0.00004 1.90721 A2 1.95161 0.00000 0.00002 -0.00002 0.00000 1.95161 A3 1.94990 0.00000 -0.00002 0.00003 0.00001 1.94991 A4 1.88652 -0.00001 0.00000 -0.00007 -0.00006 1.88646 A5 1.88732 0.00000 0.00000 0.00003 0.00004 1.88736 A6 1.87914 -0.00000 -0.00001 -0.00002 -0.00003 1.87911 A7 2.07338 0.00002 0.00001 0.00004 0.00005 2.07344 A8 1.88809 0.00018 -0.00009 0.00010 0.00001 1.88811 A9 1.89242 -0.00019 0.00007 -0.00005 0.00002 1.89243 A10 1.87639 -0.00002 -0.00003 -0.00011 -0.00014 1.87625 A11 1.87369 0.00001 0.00004 0.00001 0.00006 1.87375 A12 1.84771 0.00000 -0.00000 0.00000 -0.00000 1.84771 A13 1.93934 0.00007 -0.00002 0.00001 -0.00002 1.93933 A14 1.94106 -0.00000 0.00003 -0.00011 -0.00008 1.94098 A15 1.94504 -0.00000 -0.00000 -0.00001 -0.00001 1.94503 A16 1.94297 -0.00021 0.00006 -0.00005 0.00001 1.94298 A17 1.84453 0.00015 -0.00005 0.00014 0.00009 1.84462 A18 1.84673 -0.00001 -0.00002 0.00003 0.00002 1.84675 A19 1.90616 0.00000 0.00000 -0.00001 -0.00001 1.90615 A20 1.93785 -0.00001 -0.00002 -0.00006 -0.00008 1.93777 A21 1.94348 0.00000 0.00001 0.00001 0.00002 1.94350 A22 1.88820 0.00001 -0.00001 0.00006 0.00005 1.88825 A23 1.89226 -0.00000 0.00001 -0.00003 -0.00002 1.89223 A24 1.89453 0.00000 0.00001 0.00003 0.00004 1.89457 A25 1.93835 -0.00001 -0.00002 -0.00003 -0.00005 1.93830 A26 1.90602 -0.00001 -0.00000 -0.00007 -0.00008 1.90595 A27 1.94327 0.00001 0.00002 0.00006 0.00007 1.94335 A28 1.88824 0.00001 -0.00000 0.00007 0.00007 1.88830 A29 1.89405 0.00000 0.00000 0.00001 0.00001 1.89406 A30 1.89255 -0.00000 0.00000 -0.00003 -0.00003 1.89253 D1 -3.13248 0.00010 0.00010 0.00011 0.00021 -3.13227 D2 1.00726 -0.00004 0.00021 0.00014 0.00035 1.00762 D3 -0.98897 -0.00004 0.00022 0.00012 0.00034 -0.98863 D4 -1.04464 0.00009 0.00011 0.00004 0.00016 -1.04448 D5 3.09511 -0.00005 0.00023 0.00008 0.00030 3.09541 D6 1.09887 -0.00005 0.00024 0.00005 0.00029 1.09916 D7 1.06294 0.00009 0.00011 0.00002 0.00013 1.06307 D8 -1.08050 -0.00005 0.00022 0.00006 0.00028 -1.08023 D9 -3.07673 -0.00005 0.00023 0.00003 0.00026 -3.07647 D10 -2.09440 -0.00047 0.00000 0.00000 0.00000 -2.09440 D11 2.01384 -0.00024 -0.00008 0.00014 0.00006 2.01390 D12 -0.04222 -0.00023 -0.00008 0.00018 0.00010 -0.04212 D13 0.05485 -0.00023 -0.00014 0.00007 -0.00007 0.05478 D14 -2.12009 -0.00000 -0.00022 0.00022 -0.00000 -2.12010 D15 2.10703 0.00001 -0.00022 0.00025 0.00003 2.10706 D16 2.03600 -0.00023 -0.00014 0.00003 -0.00011 2.03589 D17 -0.13895 -0.00001 -0.00022 0.00017 -0.00005 -0.13900 D18 -2.19501 0.00000 -0.00022 0.00020 -0.00001 -2.19502 D19 -1.05987 0.00008 0.00007 0.00027 0.00034 -1.05953 D20 1.02083 0.00008 0.00005 0.00030 0.00035 1.02118 D21 3.13409 0.00008 0.00006 0.00030 0.00036 3.13445 D22 1.11399 -0.00003 0.00014 0.00009 0.00023 1.11422 D23 -3.08849 -0.00003 0.00011 0.00012 0.00024 -3.08825 D24 -0.97523 -0.00003 0.00012 0.00013 0.00025 -0.97498 D25 3.11096 -0.00005 0.00012 0.00018 0.00030 3.11126 D26 -1.09152 -0.00005 0.00010 0.00021 0.00031 -1.09120 D27 1.02174 -0.00005 0.00010 0.00022 0.00032 1.02206 D28 -1.01093 -0.00002 0.00015 -0.00004 0.00011 -1.01082 D29 1.07004 -0.00002 0.00014 -0.00002 0.00012 1.07015 D30 -3.12377 -0.00002 0.00015 -0.00007 0.00008 -3.12369 D31 3.09935 0.00005 0.00011 0.00007 0.00019 3.09954 D32 -1.10286 0.00005 0.00010 0.00009 0.00019 -1.10267 D33 0.98651 0.00005 0.00011 0.00004 0.00015 0.98667 D34 1.10376 -0.00003 0.00015 -0.00009 0.00007 1.10382 D35 -3.09846 -0.00003 0.00014 -0.00007 0.00007 -3.09839 D36 -1.00908 -0.00003 0.00015 -0.00012 0.00004 -1.00905 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.030255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5635 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5298 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5299 -DE/DX = 0.0 ! ! R10 R(3,17) 1.868 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0979 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.2729 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8187 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7212 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.0898 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.1356 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6667 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7962 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.1797 -DE/DX = 0.0002 ! ! A9 A(1,2,12) 108.4276 -DE/DX = -0.0002 ! ! A10 A(3,2,11) 107.5093 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.3545 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.8659 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1163 -DE/DX = 0.0001 ! ! A14 A(2,3,13) 111.2145 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.4425 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.324 -DE/DX = -0.0002 ! ! A17 A(4,3,17) 105.6835 -DE/DX = 0.0002 ! ! A18 A(13,3,17) 105.8101 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.2148 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0305 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3532 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1859 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4183 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.5488 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.059 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2072 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3413 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1879 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5209 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4354 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.4777 -DE/DX = 0.0001 ! ! D2 D(8,1,2,11) 57.712 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -56.6637 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.8532 -DE/DX = 0.0001 ! ! D5 D(9,1,2,11) 177.3365 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 62.9608 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.9021 -DE/DX = 0.0001 ! ! D8 D(10,1,2,11) -61.9082 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) -176.2839 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -120.0002 -DE/DX = -0.0005 ! ! D11 D(1,2,3,13) 115.3846 -DE/DX = -0.0002 ! ! D12 D(1,2,3,17) -2.4188 -DE/DX = -0.0002 ! ! D13 D(11,2,3,4) 3.1427 -DE/DX = -0.0002 ! ! D14 D(11,2,3,13) -121.4725 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 120.7241 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 116.6539 -DE/DX = -0.0002 ! ! D17 D(12,2,3,13) -7.9612 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -125.7646 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -60.7263 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) 58.4895 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 179.5703 -DE/DX = 0.0001 ! ! D22 D(13,3,4,5) 63.827 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -176.9572 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -55.8764 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 178.2449 -DE/DX = -0.0001 ! ! D26 D(17,3,4,6) -62.5394 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 58.5414 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -57.9223 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 61.3087 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -178.9791 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 177.5797 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -63.1894 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 56.5229 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 63.2406 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -177.5285 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -57.8162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01223214 RMS(Int)= 0.00787144 Iteration 2 RMS(Cart)= 0.00010202 RMS(Int)= 0.00787122 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00787122 Iteration 1 RMS(Cart)= 0.00819281 RMS(Int)= 0.00525118 Iteration 2 RMS(Cart)= 0.00548224 RMS(Int)= 0.00580431 Iteration 3 RMS(Cart)= 0.00366525 RMS(Int)= 0.00667701 Iteration 4 RMS(Cart)= 0.00244908 RMS(Int)= 0.00740847 Iteration 5 RMS(Cart)= 0.00163583 RMS(Int)= 0.00794437 Iteration 6 RMS(Cart)= 0.00109237 RMS(Int)= 0.00831901 Iteration 7 RMS(Cart)= 0.00072934 RMS(Int)= 0.00857559 Iteration 8 RMS(Cart)= 0.00048690 RMS(Int)= 0.00874947 Iteration 9 RMS(Cart)= 0.00032503 RMS(Int)= 0.00886663 Iteration 10 RMS(Cart)= 0.00021696 RMS(Int)= 0.00894530 Iteration 11 RMS(Cart)= 0.00014482 RMS(Int)= 0.00899801 Iteration 12 RMS(Cart)= 0.00009666 RMS(Int)= 0.00903328 Iteration 13 RMS(Cart)= 0.00006452 RMS(Int)= 0.00905686 Iteration 14 RMS(Cart)= 0.00004306 RMS(Int)= 0.00907262 Iteration 15 RMS(Cart)= 0.00002874 RMS(Int)= 0.00908314 Iteration 16 RMS(Cart)= 0.00001919 RMS(Int)= 0.00909017 Iteration 17 RMS(Cart)= 0.00001281 RMS(Int)= 0.00909486 Iteration 18 RMS(Cart)= 0.00000855 RMS(Int)= 0.00909800 Iteration 19 RMS(Cart)= 0.00000570 RMS(Int)= 0.00910009 Iteration 20 RMS(Cart)= 0.00000381 RMS(Int)= 0.00910148 Iteration 21 RMS(Cart)= 0.00000254 RMS(Int)= 0.00910242 Iteration 22 RMS(Cart)= 0.00000170 RMS(Int)= 0.00910304 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.00910345 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00910373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993401 -0.128721 1.061906 2 6 0 0.512107 -0.181827 0.783044 3 6 0 1.498614 -0.273223 1.992543 4 6 0 2.360042 0.988536 2.074488 5 1 0 2.957454 1.078372 1.157716 6 1 0 1.737387 1.883808 2.165579 7 1 0 3.042009 0.950483 2.928969 8 1 0 -1.535188 -0.057392 0.111510 9 1 0 -1.341866 -1.024060 1.585066 10 1 0 -1.261609 0.737963 1.672526 11 1 0 0.753803 0.732805 0.227127 12 1 0 0.746159 -1.014418 0.107714 13 6 0 2.311600 -1.568296 1.944873 14 1 0 1.655676 -2.444290 1.938564 15 1 0 2.912749 -1.583646 1.026451 16 1 0 2.987063 -1.646145 2.801729 17 17 0 0.582549 -0.304292 3.620123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532038 0.000000 3 C 2.664039 1.563470 0.000000 4 C 3.676841 2.540165 1.529970 0.000000 5 H 4.132252 2.776365 2.156840 1.097926 0.000000 6 H 3.567291 2.771202 2.177093 1.094308 1.775691 7 H 4.575494 3.505357 2.180922 1.093923 1.777876 8 H 1.096300 2.158208 3.576147 4.485539 4.750615 9 H 1.093963 2.188564 2.966163 4.241957 4.804894 10 H 1.093588 2.187067 2.956982 3.652494 4.263965 11 H 2.119388 1.097275 2.164146 2.461329 2.416918 12 H 2.172789 1.097296 2.160589 3.238000 3.220575 13 C 3.711474 2.551533 1.529847 2.560574 2.835771 14 H 3.626017 2.785985 2.177410 3.506979 3.835818 15 H 4.168462 2.790596 2.156460 2.831958 2.665628 16 H 4.601484 3.513506 2.180637 2.804207 3.182240 17 Cl 3.009804 2.840595 1.867929 2.686983 3.689903 6 7 8 9 10 6 H 0.000000 7 H 1.776485 0.000000 8 H 4.324026 5.468512 0.000000 9 H 4.274867 4.992320 1.772904 0.000000 10 H 3.248082 4.488312 1.773190 1.766017 0.000000 11 H 2.459642 3.547284 2.424306 3.053261 2.480139 12 H 3.690130 4.134157 2.473956 2.557833 3.090406 13 C 3.506487 2.801106 4.521264 3.711263 4.261553 14 H 4.334818 3.798330 4.383723 3.335757 4.325282 15 H 3.834361 3.171451 4.790690 4.327463 4.820016 16 H 3.798282 2.600324 5.496560 4.539481 5.001029 17 Cl 2.870040 2.846243 4.105622 2.891867 2.877560 11 12 13 14 15 11 H 0.000000 12 H 1.751316 0.000000 13 C 3.266872 2.476397 0.000000 14 H 3.719721 2.494748 1.094368 0.000000 15 H 3.265871 2.421201 1.097778 1.775638 0.000000 16 H 4.156372 3.560682 1.093852 1.776142 1.777932 17 Cl 3.552087 3.587209 2.719152 2.925548 3.713989 16 17 16 H 0.000000 17 Cl 2.872634 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8739051 2.4428119 1.9073243 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2388899553 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.11D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.003475 -0.003920 0.002516 Rot= 0.999998 -0.001462 -0.001262 -0.000422 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362684127 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315888 -0.004485536 -0.000318984 2 6 -0.000070161 0.004448652 -0.000120570 3 6 -0.005049831 0.003350318 0.001469039 4 6 0.004815102 -0.002978095 -0.001864890 5 1 0.000407007 0.000316222 -0.000086915 6 1 -0.000245160 -0.000758984 -0.000081765 7 1 0.000169316 0.000178077 -0.000001675 8 1 -0.000023437 0.000044550 -0.000005428 9 1 -0.000507695 0.000116623 0.000057566 10 1 0.000547643 -0.000010282 -0.000072991 11 1 0.002780438 -0.000672984 -0.000575858 12 1 -0.002846077 -0.000493002 0.000262226 13 6 0.002093348 0.002852719 0.000149380 14 1 -0.000288024 0.000537775 0.000021021 15 1 0.000129002 -0.000048322 -0.000086451 16 1 0.000145356 -0.000019721 -0.000045444 17 17 -0.001740939 -0.002378010 0.001301738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005049831 RMS 0.001751072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005416365 RMS 0.001268975 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 50 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00342 0.00368 0.00442 0.01441 0.03527 Eigenvalues --- 0.04408 0.04994 0.05263 0.05304 0.05459 Eigenvalues --- 0.05622 0.05656 0.07143 0.07923 0.08015 Eigenvalues --- 0.11404 0.13082 0.13242 0.13775 0.14095 Eigenvalues --- 0.14994 0.15406 0.15729 0.16306 0.16641 Eigenvalues --- 0.17885 0.18661 0.20047 0.25383 0.28940 Eigenvalues --- 0.29380 0.31025 0.33379 0.33651 0.33771 Eigenvalues --- 0.34018 0.34180 0.34269 0.34388 0.34442 Eigenvalues --- 0.34652 0.34733 0.34810 0.354291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22984190D-03 EMin= 3.42368798D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03361663 RMS(Int)= 0.00067598 Iteration 2 RMS(Cart)= 0.00073063 RMS(Int)= 0.00015804 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00015804 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000580 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000644 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000690 Iteration 6 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89513 0.00008 0.00000 -0.00018 -0.00018 2.89496 R2 2.07171 0.00002 0.00000 0.00020 0.00020 2.07191 R3 2.06729 0.00009 0.00000 -0.00085 -0.00085 2.06644 R4 2.06658 -0.00018 0.00000 0.00057 0.00057 2.06716 R5 2.95453 0.00081 0.00000 0.00104 0.00104 2.95557 R6 2.07355 0.00034 0.00000 0.00009 0.00009 2.07364 R7 2.07359 -0.00039 0.00000 -0.00051 -0.00051 2.07308 R8 2.89122 0.00011 0.00000 0.00032 0.00032 2.89155 R9 2.89099 -0.00171 0.00000 0.00014 0.00014 2.89113 R10 3.52987 0.00203 0.00000 -0.00282 -0.00282 3.52705 R11 2.07478 0.00032 0.00000 -0.00040 -0.00040 2.07438 R12 2.06794 -0.00049 0.00000 0.00013 0.00013 2.06807 R13 2.06721 0.00010 0.00000 0.00002 0.00002 2.06723 R14 2.06806 -0.00026 0.00000 -0.00026 -0.00026 2.06780 R15 2.07450 0.00014 0.00000 0.00002 0.00002 2.07452 R16 2.06708 0.00005 0.00000 0.00033 0.00033 2.06741 A1 1.90720 0.00004 0.00000 0.00023 0.00023 1.90743 A2 1.95163 0.00092 0.00000 -0.00152 -0.00152 1.95012 A3 1.94993 -0.00094 0.00000 0.00158 0.00158 1.95151 A4 1.88642 -0.00028 0.00000 0.00068 0.00068 1.88710 A5 1.88734 0.00027 0.00000 -0.00069 -0.00069 1.88665 A6 1.87914 -0.00000 0.00000 -0.00029 -0.00029 1.87884 A7 2.07289 0.00016 0.00000 0.00058 0.00032 2.07321 A8 1.85436 0.00281 0.00000 0.03623 0.03630 1.89066 A9 1.92616 -0.00299 0.00000 -0.03689 -0.03678 1.88938 A10 1.87725 -0.00168 0.00000 -0.00503 -0.00533 1.87191 A11 1.87252 0.00176 0.00000 0.00620 0.00588 1.87841 A12 1.84801 -0.00009 0.00000 -0.00017 0.00020 1.84821 A13 1.92675 0.00255 0.00000 0.01316 0.01262 1.93937 A14 1.93980 0.00149 0.00000 -0.00104 -0.00114 1.93866 A15 1.94506 -0.00155 0.00000 0.00207 0.00166 1.94673 A16 1.98297 -0.00542 0.00000 -0.04393 -0.04376 1.93920 A17 1.81643 0.00274 0.00000 0.03228 0.03212 1.84855 A18 1.84802 0.00005 0.00000 -0.00093 -0.00052 1.84750 A19 1.90617 0.00070 0.00000 -0.00054 -0.00054 1.90563 A20 1.93777 -0.00111 0.00000 0.00014 0.00014 1.93791 A21 1.94352 0.00040 0.00000 -0.00004 -0.00004 1.94348 A22 1.88827 0.00014 0.00000 0.00058 0.00058 1.88885 A23 1.89216 -0.00039 0.00000 0.00033 0.00033 1.89250 A24 1.89458 0.00026 0.00000 -0.00045 -0.00045 1.89413 A25 1.93830 -0.00086 0.00000 -0.00043 -0.00043 1.93787 A26 1.90595 0.00020 0.00000 -0.00079 -0.00079 1.90516 A27 1.94335 0.00026 0.00000 0.00053 0.00053 1.94388 A28 1.88830 0.00026 0.00000 0.00051 0.00051 1.88881 A29 1.89406 0.00029 0.00000 0.00046 0.00046 1.89452 A30 1.89253 -0.00014 0.00000 -0.00027 -0.00027 1.89226 D1 3.13243 -0.00007 0.00000 0.00189 0.00187 3.13430 D2 1.01658 -0.00025 0.00000 -0.02150 -0.02170 0.99488 D3 -0.97909 -0.00020 0.00000 -0.02284 -0.02261 -1.00171 D4 -1.06301 0.00019 0.00000 0.00194 0.00192 -1.06109 D5 3.10433 0.00000 0.00000 -0.02145 -0.02166 3.08267 D6 1.10866 0.00005 0.00000 -0.02279 -0.02257 1.08609 D7 1.04460 0.00017 0.00000 0.00161 0.00159 1.04619 D8 -1.07125 -0.00002 0.00000 -0.02178 -0.02199 -1.09323 D9 -3.06692 0.00003 0.00000 -0.02312 -0.02290 -3.08982 D10 -2.00713 -0.00431 0.00000 0.00000 -0.00000 -2.00713 D11 2.05924 -0.00029 0.00000 0.04838 0.04851 2.10775 D12 0.00236 -0.00032 0.00000 0.04888 0.04883 0.05119 D13 0.09709 -0.00183 0.00000 0.04458 0.04451 0.14161 D14 -2.11972 0.00219 0.00000 0.09296 0.09303 -2.02670 D15 2.10659 0.00216 0.00000 0.09346 0.09334 2.19993 D16 2.07844 -0.00189 0.00000 0.04497 0.04501 2.12344 D17 -0.13838 0.00213 0.00000 0.09335 0.09352 -0.04486 D18 -2.19525 0.00210 0.00000 0.09385 0.09383 -2.10142 D19 -1.07367 0.00046 0.00000 0.00869 0.00884 -1.06483 D20 1.00709 0.00039 0.00000 0.00915 0.00930 1.01639 D21 3.12038 0.00023 0.00000 0.00865 0.00880 3.12918 D22 1.11897 0.00033 0.00000 -0.01597 -0.01580 1.10317 D23 -3.08346 0.00027 0.00000 -0.01551 -0.01534 -3.09880 D24 -0.97016 0.00011 0.00000 -0.01601 -0.01584 -0.98601 D25 3.12052 -0.00055 0.00000 -0.01876 -0.01908 3.10144 D26 -1.08191 -0.00062 0.00000 -0.01831 -0.01862 -1.10053 D27 1.03138 -0.00078 0.00000 -0.01881 -0.01912 1.01226 D28 -1.00660 0.00046 0.00000 -0.01463 -0.01446 -1.02105 D29 1.07438 0.00038 0.00000 -0.01477 -0.01459 1.05978 D30 -3.11947 0.00050 0.00000 -0.01529 -0.01511 -3.13458 D31 3.09090 0.00006 0.00000 0.00289 0.00283 3.09373 D32 -1.11130 -0.00002 0.00000 0.00275 0.00269 -1.10862 D33 0.97803 0.00010 0.00000 0.00223 0.00217 0.98020 D34 1.10822 -0.00054 0.00000 -0.01329 -0.01341 1.09481 D35 -3.09399 -0.00062 0.00000 -0.01343 -0.01354 -3.10754 D36 -1.00465 -0.00050 0.00000 -0.01395 -0.01406 -1.01872 Item Value Threshold Converged? Maximum Force 0.003431 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.102421 0.001800 NO RMS Displacement 0.033621 0.001200 NO Predicted change in Energy=-6.496100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005904 -0.114281 1.057528 2 6 0 0.500095 -0.187393 0.786468 3 6 0 1.480938 -0.270415 2.001877 4 6 0 2.364055 0.976473 2.083776 5 1 0 2.964819 1.053771 1.168308 6 1 0 1.756930 1.882693 2.172239 7 1 0 3.043122 0.928084 2.940055 8 1 0 -1.543062 -0.053921 0.103629 9 1 0 -1.364042 -0.997109 1.594299 10 1 0 -1.269646 0.765124 1.652244 11 1 0 0.787440 0.691636 0.195828 12 1 0 0.691960 -1.056287 0.144848 13 6 0 2.328389 -1.542633 1.939082 14 1 0 1.696059 -2.435611 1.929379 15 1 0 2.923887 -1.533674 1.016886 16 1 0 3.011510 -1.609177 2.791028 17 17 0 0.558598 -0.351622 3.622455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531944 0.000000 3 C 2.664688 1.564022 0.000000 4 C 3.687757 2.551849 1.530141 0.000000 5 H 4.140443 2.785885 2.156435 1.097713 0.000000 6 H 3.586606 2.790206 2.177400 1.094378 1.775947 7 H 4.585307 3.514144 2.181053 1.093932 1.777925 8 H 1.096405 2.158374 3.576981 4.499806 4.762512 9 H 1.093514 2.187062 2.964476 4.246566 4.809015 10 H 1.093892 2.188341 2.959780 3.665334 4.271792 11 H 2.146652 1.097322 2.160624 2.476124 2.412019 12 H 2.145484 1.097026 2.165327 3.269168 3.265840 13 C 3.732940 2.551050 1.529920 2.523510 2.782167 14 H 3.667330 2.791247 2.177064 3.480283 3.790088 15 H 4.178467 2.782145 2.155953 2.784331 2.592195 16 H 4.623781 3.513820 2.181213 2.757714 3.118765 17 Cl 3.013777 2.841340 1.866435 2.718648 3.713202 6 7 8 9 10 6 H 0.000000 7 H 1.776263 0.000000 8 H 4.349663 5.481124 0.000000 9 H 4.285761 4.994048 1.773062 0.000000 10 H 3.267953 4.503884 1.773076 1.765710 0.000000 11 H 2.502944 3.560167 2.448591 3.071882 2.521537 12 H 3.725867 4.156786 2.449849 2.516258 3.072080 13 C 3.480487 2.759933 4.535779 3.748403 4.284142 14 H 4.325556 3.761713 4.415623 3.397910 4.372289 15 H 3.790540 3.126187 4.793468 4.359775 4.824299 16 H 3.761652 2.541830 5.512264 4.577362 5.026174 17 Cl 2.920838 2.876834 4.109469 2.868208 2.910555 11 12 13 14 15 11 H 0.000000 12 H 1.751271 0.000000 13 C 3.225743 2.476633 0.000000 14 H 3.689236 2.468867 1.094232 0.000000 15 H 3.192263 2.443327 1.097790 1.775864 0.000000 16 H 4.120108 3.562059 1.094026 1.776468 1.777908 17 Cl 3.589224 3.550787 2.717428 2.916047 3.712254 16 17 16 H 0.000000 17 Cl 2.879148 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8735908 2.4465937 1.8882727 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.9621342682 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.06D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004169 0.020999 0.002860 Rot= 0.999979 -0.006001 0.001691 -0.001927 Ang= -0.75 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363323247 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000484 0.000341786 0.000033909 2 6 -0.000065544 -0.000216176 0.000230796 3 6 0.000164540 0.000032258 -0.000368175 4 6 -0.000268478 0.000140701 0.000279115 5 1 -0.000008748 0.000021900 0.000020611 6 1 0.000062076 0.000068653 -0.000027415 7 1 -0.000058072 0.000016565 0.000007953 8 1 0.000045614 0.000058413 0.000065134 9 1 0.000000858 -0.000024236 -0.000024686 10 1 0.000002635 0.000035659 0.000021960 11 1 0.000060964 -0.000135440 -0.000143750 12 1 0.000033372 -0.000188468 0.000081193 13 6 0.000079283 0.000048750 -0.000034275 14 1 0.000032488 -0.000053517 -0.000006308 15 1 0.000002059 -0.000091028 -0.000034412 16 1 -0.000051847 0.000045119 -0.000057993 17 17 -0.000030715 -0.000100938 -0.000043656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368175 RMS 0.000118219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363562 RMS 0.000092562 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 50 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.39D-04 DEPred=-6.50D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.2810D+00 7.0859D-01 Trust test= 9.84D-01 RLast= 2.36D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00368 0.00442 0.01451 0.03530 Eigenvalues --- 0.04435 0.04996 0.05264 0.05308 0.05461 Eigenvalues --- 0.05624 0.05654 0.07057 0.07954 0.08015 Eigenvalues --- 0.11489 0.13073 0.13244 0.13787 0.14089 Eigenvalues --- 0.14999 0.15410 0.15795 0.16307 0.16628 Eigenvalues --- 0.17885 0.18686 0.19986 0.25523 0.28947 Eigenvalues --- 0.29381 0.31041 0.33369 0.33655 0.33770 Eigenvalues --- 0.34018 0.34181 0.34270 0.34384 0.34442 Eigenvalues --- 0.34652 0.34733 0.34812 0.354361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.52269526D-06 EMin= 3.41687573D-03 Quartic linear search produced a step of 0.04391. Iteration 1 RMS(Cart)= 0.00331926 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000753 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89496 -0.00001 -0.00001 -0.00000 -0.00001 2.89494 R2 2.07191 -0.00008 0.00001 -0.00022 -0.00021 2.07169 R3 2.06644 0.00001 -0.00004 0.00002 -0.00001 2.06643 R4 2.06716 0.00004 0.00003 0.00010 0.00013 2.06728 R5 2.95557 -0.00026 0.00005 -0.00094 -0.00090 2.95467 R6 2.07364 -0.00002 0.00000 -0.00014 -0.00014 2.07350 R7 2.07308 0.00011 -0.00002 0.00044 0.00042 2.07350 R8 2.89155 0.00006 0.00001 0.00021 0.00022 2.89177 R9 2.89113 0.00008 0.00001 0.00065 0.00066 2.89179 R10 3.52705 -0.00002 -0.00012 -0.00081 -0.00093 3.52612 R11 2.07438 -0.00002 -0.00002 -0.00009 -0.00010 2.07427 R12 2.06807 0.00002 0.00001 0.00011 0.00012 2.06819 R13 2.06723 -0.00003 0.00000 -0.00008 -0.00008 2.06715 R14 2.06780 0.00003 -0.00001 0.00007 0.00006 2.06786 R15 2.07452 0.00003 0.00000 0.00004 0.00004 2.07456 R16 2.06741 -0.00008 0.00001 -0.00020 -0.00019 2.06722 A1 1.90743 -0.00001 0.00001 0.00002 0.00003 1.90746 A2 1.95012 -0.00000 -0.00007 -0.00044 -0.00050 1.94961 A3 1.95151 -0.00002 0.00007 0.00025 0.00032 1.95183 A4 1.88710 0.00002 0.00003 0.00018 0.00021 1.88731 A5 1.88665 -0.00001 -0.00003 -0.00031 -0.00034 1.88630 A6 1.87884 0.00002 -0.00001 0.00031 0.00029 1.87914 A7 2.07321 -0.00015 0.00001 -0.00051 -0.00051 2.07270 A8 1.89066 -0.00008 0.00159 0.00092 0.00252 1.89317 A9 1.88938 0.00023 -0.00162 -0.00017 -0.00178 1.88760 A10 1.87191 0.00010 -0.00023 0.00196 0.00171 1.87362 A11 1.87841 -0.00006 0.00026 -0.00195 -0.00171 1.87670 A12 1.84821 -0.00003 0.00001 -0.00025 -0.00022 1.84799 A13 1.93937 0.00004 0.00055 0.00018 0.00071 1.94008 A14 1.93866 -0.00005 -0.00005 -0.00076 -0.00082 1.93784 A15 1.94673 -0.00004 0.00007 0.00040 0.00045 1.94718 A16 1.93920 0.00012 -0.00192 0.00020 -0.00172 1.93748 A17 1.84855 -0.00009 0.00141 0.00009 0.00149 1.85004 A18 1.84750 0.00003 -0.00002 -0.00006 -0.00007 1.84744 A19 1.90563 0.00002 -0.00002 -0.00002 -0.00005 1.90558 A20 1.93791 0.00012 0.00001 0.00107 0.00108 1.93899 A21 1.94348 -0.00004 -0.00000 -0.00029 -0.00029 1.94319 A22 1.88885 -0.00007 0.00003 -0.00044 -0.00041 1.88844 A23 1.89250 0.00001 0.00001 0.00009 0.00010 1.89260 A24 1.89413 -0.00005 -0.00002 -0.00044 -0.00046 1.89367 A25 1.93787 0.00007 -0.00002 0.00049 0.00048 1.93834 A26 1.90516 0.00010 -0.00003 0.00069 0.00066 1.90582 A27 1.94388 -0.00008 0.00002 -0.00058 -0.00056 1.94332 A28 1.88881 -0.00009 0.00002 -0.00052 -0.00049 1.88832 A29 1.89452 -0.00000 0.00002 -0.00016 -0.00014 1.89438 A30 1.89226 -0.00001 -0.00001 0.00005 0.00004 1.89230 D1 3.13430 -0.00005 0.00008 -0.00470 -0.00461 3.12969 D2 0.99488 -0.00001 -0.00095 -0.00779 -0.00875 0.98612 D3 -1.00171 -0.00005 -0.00099 -0.00788 -0.00886 -1.01057 D4 -1.06109 -0.00003 0.00008 -0.00474 -0.00466 -1.06574 D5 3.08267 0.00001 -0.00095 -0.00783 -0.00879 3.07388 D6 1.08609 -0.00003 -0.00099 -0.00793 -0.00891 1.07718 D7 1.04619 -0.00002 0.00007 -0.00448 -0.00441 1.04178 D8 -1.09323 0.00002 -0.00097 -0.00757 -0.00854 -1.10178 D9 -3.08982 -0.00002 -0.00101 -0.00766 -0.00866 -3.09847 D10 -2.00713 0.00036 -0.00000 0.00000 0.00000 -2.00713 D11 2.10775 0.00021 0.00213 0.00017 0.00231 2.11005 D12 0.05119 0.00024 0.00214 0.00049 0.00263 0.05382 D13 0.14161 0.00023 0.00195 0.00256 0.00452 0.14612 D14 -2.02670 0.00008 0.00408 0.00273 0.00682 -2.01988 D15 2.19993 0.00011 0.00410 0.00305 0.00715 2.20708 D16 2.12344 0.00021 0.00198 0.00229 0.00427 2.12771 D17 -0.04486 0.00006 0.00411 0.00246 0.00658 -0.03829 D18 -2.10142 0.00009 0.00412 0.00278 0.00690 -2.09452 D19 -1.06483 -0.00006 0.00039 -0.00378 -0.00338 -1.06821 D20 1.01639 -0.00006 0.00041 -0.00367 -0.00326 1.01313 D21 3.12918 -0.00006 0.00039 -0.00369 -0.00330 3.12588 D22 1.10317 -0.00001 -0.00069 -0.00449 -0.00518 1.09799 D23 -3.09880 -0.00001 -0.00067 -0.00439 -0.00505 -3.10385 D24 -0.98601 -0.00001 -0.00070 -0.00441 -0.00509 -0.99110 D25 3.10144 0.00003 -0.00084 -0.00442 -0.00527 3.09617 D26 -1.10053 0.00003 -0.00082 -0.00431 -0.00515 -1.10568 D27 1.01226 0.00003 -0.00084 -0.00433 -0.00519 1.00708 D28 -1.02105 0.00004 -0.00063 -0.00409 -0.00472 -1.02577 D29 1.05978 0.00004 -0.00064 -0.00399 -0.00462 1.05517 D30 -3.13458 0.00005 -0.00066 -0.00383 -0.00449 -3.13907 D31 3.09373 -0.00007 0.00012 -0.00391 -0.00379 3.08994 D32 -1.10862 -0.00006 0.00012 -0.00381 -0.00369 -1.11231 D33 0.98020 -0.00006 0.00010 -0.00365 -0.00356 0.97664 D34 1.09481 -0.00003 -0.00059 -0.00408 -0.00468 1.09013 D35 -3.10754 -0.00003 -0.00059 -0.00398 -0.00458 -3.11211 D36 -1.01872 -0.00002 -0.00062 -0.00382 -0.00444 -1.02316 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009554 0.001800 NO RMS Displacement 0.003320 0.001200 NO Predicted change in Energy=-3.876751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006104 -0.113511 1.057675 2 6 0 0.499865 -0.187317 0.786670 3 6 0 1.479757 -0.269791 2.002272 4 6 0 2.363823 0.976537 2.084623 5 1 0 2.967885 1.051223 1.171177 6 1 0 1.758195 1.884214 2.169096 7 1 0 3.039682 0.929060 2.943434 8 1 0 -1.542947 -0.048865 0.104010 9 1 0 -1.364875 -0.998204 1.590927 10 1 0 -1.269346 0.763972 1.655564 11 1 0 0.789351 0.688074 0.191824 12 1 0 0.690091 -1.059831 0.149107 13 6 0 2.328704 -1.541358 1.938009 14 1 0 1.697829 -2.435437 1.931788 15 1 0 2.921165 -1.533484 1.013823 16 1 0 3.014599 -1.605538 2.787775 17 17 0 0.557473 -0.354089 3.622156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531938 0.000000 3 C 2.663867 1.563546 0.000000 4 C 3.687713 2.552171 1.530258 0.000000 5 H 4.142713 2.788001 2.156461 1.097658 0.000000 6 H 3.587131 2.790294 2.178324 1.094439 1.775687 7 H 4.583822 3.514057 2.180917 1.093891 1.777913 8 H 1.096292 2.158304 3.576163 4.498569 4.764099 9 H 1.093506 2.186692 2.965083 4.248120 4.811356 10 H 1.093958 2.188616 2.957438 3.664586 4.274491 11 H 2.148463 1.097248 2.161455 2.478882 2.415992 12 H 2.144316 1.097247 2.163782 3.270228 3.269483 13 C 3.732918 2.550227 1.530269 2.522405 2.778140 14 H 3.669696 2.792929 2.177738 3.479723 3.787924 15 H 4.176325 2.779650 2.156759 2.785220 2.589914 16 H 4.624440 3.512785 2.181049 2.754096 3.110298 17 Cl 3.013173 2.840970 1.865941 2.719829 3.713796 6 7 8 9 10 6 H 0.000000 7 H 1.775986 0.000000 8 H 4.347288 5.478974 0.000000 9 H 4.289077 4.994371 1.773098 0.000000 10 H 3.268741 4.500399 1.772817 1.765947 0.000000 11 H 2.505796 3.562783 2.447530 3.072737 2.527159 12 H 3.726741 4.157467 2.451641 2.511080 3.071655 13 C 3.480435 2.760315 4.536603 3.749401 4.282556 14 H 4.326585 3.760829 4.420309 3.400291 4.372259 15 H 3.790490 3.130746 4.791675 4.357719 4.821880 16 H 3.760277 2.539498 5.513352 4.580512 5.024805 17 Cl 2.926281 2.875499 4.108804 2.869877 2.907716 11 12 13 14 15 11 H 0.000000 12 H 1.751242 0.000000 13 C 3.223219 2.473275 0.000000 14 H 3.689055 2.466937 1.094266 0.000000 15 H 3.186791 2.439216 1.097812 1.775592 0.000000 16 H 4.117201 3.558610 1.093926 1.776324 1.777871 17 Cl 3.592638 3.546508 2.717207 2.913720 3.712332 16 17 16 H 0.000000 17 Cl 2.880934 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8735586 2.4474378 1.8882130 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.9767672347 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.06D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000298 0.001706 -0.000005 Rot= 1.000000 -0.000366 0.000081 -0.000118 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363327151 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033197 0.000662951 0.000015397 2 6 -0.000205105 -0.000914564 0.000108854 3 6 0.000612664 -0.000059440 -0.000499798 4 6 -0.000429913 0.000271074 0.000387441 5 1 -0.000009716 0.000004115 -0.000007881 6 1 -0.000005515 0.000008613 -0.000007846 7 1 -0.000008948 -0.000000746 -0.000002879 8 1 -0.000000677 0.000007015 -0.000000557 9 1 0.000003015 0.000012811 -0.000000041 10 1 0.000001768 0.000008358 0.000005991 11 1 0.000005588 0.000000155 0.000002064 12 1 0.000001522 -0.000000175 -0.000000859 13 6 0.000013958 0.000018709 0.000016589 14 1 -0.000005476 -0.000006035 -0.000003302 15 1 -0.000003268 -0.000004857 -0.000001035 16 1 0.000002310 -0.000003135 0.000002367 17 17 -0.000005404 -0.000004851 -0.000014505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914564 RMS 0.000215584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588251 RMS 0.000112733 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 50 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.90D-06 DEPred=-3.88D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 1.2810D+00 1.0169D-01 Trust test= 1.01D+00 RLast= 3.39D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00339 0.00368 0.00443 0.01440 0.03547 Eigenvalues --- 0.04438 0.04996 0.05270 0.05310 0.05461 Eigenvalues --- 0.05614 0.05647 0.07050 0.07957 0.08017 Eigenvalues --- 0.11506 0.13069 0.13244 0.13785 0.14089 Eigenvalues --- 0.15005 0.15408 0.15791 0.16313 0.16619 Eigenvalues --- 0.17895 0.18706 0.20028 0.25559 0.28915 Eigenvalues --- 0.29392 0.31052 0.33308 0.33649 0.33767 Eigenvalues --- 0.34017 0.34185 0.34266 0.34383 0.34441 Eigenvalues --- 0.34651 0.34729 0.34816 0.352791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.57068133D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00923 -0.00923 Iteration 1 RMS(Cart)= 0.00013139 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89494 0.00000 -0.00000 0.00001 0.00001 2.89495 R2 2.07169 0.00000 -0.00000 0.00001 0.00000 2.07170 R3 2.06643 -0.00001 -0.00000 -0.00003 -0.00003 2.06639 R4 2.06728 0.00001 0.00000 0.00003 0.00003 2.06731 R5 2.95467 -0.00002 -0.00001 -0.00000 -0.00001 2.95466 R6 2.07350 0.00000 -0.00000 -0.00000 -0.00000 2.07350 R7 2.07350 0.00000 0.00000 -0.00001 -0.00000 2.07349 R8 2.89177 -0.00001 0.00000 -0.00003 -0.00002 2.89174 R9 2.89179 0.00000 0.00001 0.00000 0.00001 2.89180 R10 3.52612 -0.00001 -0.00001 -0.00009 -0.00010 3.52602 R11 2.07427 0.00000 -0.00000 0.00000 0.00000 2.07427 R12 2.06819 0.00001 0.00000 0.00003 0.00003 2.06822 R13 2.06715 -0.00001 -0.00000 -0.00002 -0.00002 2.06713 R14 2.06786 0.00001 0.00000 0.00002 0.00002 2.06789 R15 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 R16 2.06722 0.00000 -0.00000 0.00001 0.00001 2.06723 A1 1.90746 0.00000 0.00000 0.00005 0.00005 1.90752 A2 1.94961 0.00000 -0.00000 0.00004 0.00003 1.94964 A3 1.95183 -0.00001 0.00000 -0.00009 -0.00008 1.95175 A4 1.88731 0.00000 0.00000 0.00006 0.00007 1.88737 A5 1.88630 -0.00000 -0.00000 -0.00003 -0.00003 1.88627 A6 1.87914 -0.00000 0.00000 -0.00004 -0.00004 1.87910 A7 2.07270 -0.00002 -0.00000 -0.00007 -0.00007 2.07262 A8 1.89317 -0.00022 0.00002 0.00002 0.00004 1.89322 A9 1.88760 0.00023 -0.00002 0.00004 0.00003 1.88763 A10 1.87362 0.00001 0.00002 -0.00005 -0.00003 1.87359 A11 1.87670 0.00000 -0.00002 0.00005 0.00003 1.87673 A12 1.84799 -0.00000 -0.00000 0.00002 0.00002 1.84801 A13 1.94008 -0.00009 0.00001 -0.00010 -0.00009 1.93998 A14 1.93784 0.00001 -0.00001 0.00006 0.00005 1.93789 A15 1.94718 -0.00001 0.00000 -0.00002 -0.00002 1.94716 A16 1.93748 0.00026 -0.00002 -0.00003 -0.00005 1.93743 A17 1.85004 -0.00017 0.00001 0.00010 0.00012 1.85016 A18 1.84744 0.00000 -0.00000 -0.00000 -0.00000 1.84744 A19 1.90558 -0.00000 -0.00000 -0.00005 -0.00005 1.90553 A20 1.93899 -0.00000 0.00001 -0.00003 -0.00002 1.93897 A21 1.94319 -0.00000 -0.00000 0.00004 0.00004 1.94323 A22 1.88844 -0.00000 -0.00000 -0.00009 -0.00010 1.88834 A23 1.89260 0.00001 0.00000 0.00010 0.00010 1.89270 A24 1.89367 0.00000 -0.00000 0.00004 0.00003 1.89371 A25 1.93834 -0.00000 0.00000 -0.00003 -0.00002 1.93832 A26 1.90582 0.00000 0.00001 -0.00000 0.00001 1.90582 A27 1.94332 0.00001 -0.00001 0.00006 0.00005 1.94338 A28 1.88832 -0.00000 -0.00000 -0.00006 -0.00006 1.88825 A29 1.89438 -0.00000 -0.00000 0.00001 0.00001 1.89438 A30 1.89230 -0.00000 0.00000 0.00002 0.00002 1.89231 D1 3.12969 -0.00013 -0.00004 -0.00019 -0.00023 3.12945 D2 0.98612 0.00006 -0.00008 -0.00009 -0.00017 0.98596 D3 -1.01057 0.00006 -0.00008 -0.00014 -0.00022 -1.01079 D4 -1.06574 -0.00012 -0.00004 -0.00005 -0.00010 -1.06584 D5 3.07388 0.00007 -0.00008 0.00005 -0.00003 3.07385 D6 1.07718 0.00006 -0.00008 -0.00000 -0.00008 1.07710 D7 1.04178 -0.00013 -0.00004 -0.00014 -0.00018 1.04161 D8 -1.10178 0.00007 -0.00008 -0.00003 -0.00011 -1.10189 D9 -3.09847 0.00006 -0.00008 -0.00009 -0.00017 -3.09864 D10 -2.00713 0.00059 0.00000 0.00000 0.00000 -2.00713 D11 2.11005 0.00031 0.00002 0.00008 0.00010 2.11015 D12 0.05382 0.00030 0.00002 0.00005 0.00008 0.05390 D13 0.14612 0.00028 0.00004 -0.00007 -0.00003 0.14610 D14 -2.01988 0.00000 0.00006 0.00001 0.00007 -2.01981 D15 2.20708 -0.00000 0.00007 -0.00001 0.00005 2.20713 D16 2.12771 0.00028 0.00004 -0.00005 -0.00001 2.12770 D17 -0.03829 0.00000 0.00006 0.00003 0.00009 -0.03820 D18 -2.09452 -0.00000 0.00006 0.00001 0.00007 -2.09445 D19 -1.06821 -0.00010 -0.00003 0.00025 0.00022 -1.06799 D20 1.01313 -0.00011 -0.00003 0.00009 0.00006 1.01319 D21 3.12588 -0.00010 -0.00003 0.00014 0.00011 3.12599 D22 1.09799 0.00004 -0.00005 0.00023 0.00018 1.09817 D23 -3.10385 0.00003 -0.00005 0.00006 0.00001 -3.10384 D24 -0.99110 0.00003 -0.00005 0.00012 0.00007 -0.99103 D25 3.09617 0.00007 -0.00005 0.00027 0.00022 3.09639 D26 -1.10568 0.00007 -0.00005 0.00010 0.00006 -1.10562 D27 1.00708 0.00007 -0.00005 0.00016 0.00011 1.00719 D28 -1.02577 0.00003 -0.00004 -0.00005 -0.00010 -1.02587 D29 1.05517 0.00002 -0.00004 -0.00014 -0.00018 1.05498 D30 -3.13907 0.00003 -0.00004 -0.00008 -0.00013 -3.13919 D31 3.08994 -0.00005 -0.00003 0.00006 0.00003 3.08996 D32 -1.11231 -0.00005 -0.00003 -0.00003 -0.00006 -1.11237 D33 0.97664 -0.00005 -0.00003 0.00003 -0.00000 0.97664 D34 1.09013 0.00003 -0.00004 -0.00005 -0.00009 1.09004 D35 -3.11211 0.00002 -0.00004 -0.00013 -0.00018 -3.11229 D36 -1.02316 0.00003 -0.00004 -0.00008 -0.00012 -1.02328 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.410688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5635 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5303 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8659 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0977 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.2895 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7045 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8318 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.1348 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.0772 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6665 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.7567 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.4709 -DE/DX = -0.0002 ! ! A9 A(1,2,12) 108.1514 -DE/DX = 0.0002 ! ! A10 A(3,2,11) 107.3508 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.5271 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.8821 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1582 -DE/DX = -0.0001 ! ! A14 A(2,3,13) 111.0303 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.5652 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.0095 -DE/DX = 0.0003 ! ! A17 A(4,3,17) 105.9995 -DE/DX = -0.0002 ! ! A18 A(13,3,17) 105.8503 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1817 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.096 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3367 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1997 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4381 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4995 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0589 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.1952 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3443 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1926 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5399 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4206 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.3178 -DE/DX = -0.0001 ! ! D2 D(8,1,2,11) 56.5008 -DE/DX = 0.0001 ! ! D3 D(8,1,2,12) -57.9016 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -61.0626 -DE/DX = -0.0001 ! ! D5 D(9,1,2,11) 176.1204 -DE/DX = 0.0001 ! ! D6 D(9,1,2,12) 61.718 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 59.6899 -DE/DX = -0.0001 ! ! D8 D(10,1,2,11) -63.1271 -DE/DX = 0.0001 ! ! D9 D(10,1,2,12) -177.5295 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -115.0002 -DE/DX = 0.0006 ! ! D11 D(1,2,3,13) 120.8971 -DE/DX = 0.0003 ! ! D12 D(1,2,3,17) 3.0837 -DE/DX = 0.0003 ! ! D13 D(11,2,3,4) 8.3722 -DE/DX = 0.0003 ! ! D14 D(11,2,3,13) -115.7304 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 126.4562 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 121.909 -DE/DX = 0.0003 ! ! D17 D(12,2,3,13) -2.1937 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -120.0071 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -61.204 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) 58.048 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 179.0998 -DE/DX = -0.0001 ! ! D22 D(13,3,4,5) 62.9105 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -177.8375 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -56.7858 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 177.3975 -DE/DX = 0.0001 ! ! D26 D(17,3,4,6) -63.3505 -DE/DX = 0.0001 ! ! D27 D(17,3,4,7) 57.7012 -DE/DX = 0.0001 ! ! D28 D(2,3,13,14) -58.7724 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 60.4566 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -179.8553 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 177.0404 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -63.7306 -DE/DX = -0.0001 ! ! D33 D(4,3,13,16) 55.9575 -DE/DX = -0.0001 ! ! D34 D(17,3,13,14) 62.4601 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -178.3109 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -58.6228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01228327 RMS(Int)= 0.00787025 Iteration 2 RMS(Cart)= 0.00010126 RMS(Int)= 0.00787003 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00787003 Iteration 1 RMS(Cart)= 0.00822425 RMS(Int)= 0.00524867 Iteration 2 RMS(Cart)= 0.00550150 RMS(Int)= 0.00580162 Iteration 3 RMS(Cart)= 0.00367688 RMS(Int)= 0.00667380 Iteration 4 RMS(Cart)= 0.00245599 RMS(Int)= 0.00740455 Iteration 5 RMS(Cart)= 0.00163987 RMS(Int)= 0.00793971 Iteration 6 RMS(Cart)= 0.00109467 RMS(Int)= 0.00831371 Iteration 7 RMS(Cart)= 0.00073061 RMS(Int)= 0.00856975 Iteration 8 RMS(Cart)= 0.00048758 RMS(Int)= 0.00874321 Iteration 9 RMS(Cart)= 0.00032536 RMS(Int)= 0.00886004 Iteration 10 RMS(Cart)= 0.00021710 RMS(Int)= 0.00893845 Iteration 11 RMS(Cart)= 0.00014486 RMS(Int)= 0.00899098 Iteration 12 RMS(Cart)= 0.00009666 RMS(Int)= 0.00902611 Iteration 13 RMS(Cart)= 0.00006449 RMS(Int)= 0.00904959 Iteration 14 RMS(Cart)= 0.00004303 RMS(Int)= 0.00906527 Iteration 15 RMS(Cart)= 0.00002871 RMS(Int)= 0.00907574 Iteration 16 RMS(Cart)= 0.00001916 RMS(Int)= 0.00908273 Iteration 17 RMS(Cart)= 0.00001278 RMS(Int)= 0.00908740 Iteration 18 RMS(Cart)= 0.00000853 RMS(Int)= 0.00909051 Iteration 19 RMS(Cart)= 0.00000569 RMS(Int)= 0.00909259 Iteration 20 RMS(Cart)= 0.00000380 RMS(Int)= 0.00909398 Iteration 21 RMS(Cart)= 0.00000253 RMS(Int)= 0.00909490 Iteration 22 RMS(Cart)= 0.00000169 RMS(Int)= 0.00909552 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.00909593 Iteration 24 RMS(Cart)= 0.00000075 RMS(Int)= 0.00909620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991508 -0.084695 1.062368 2 6 0 0.509064 -0.218566 0.783913 3 6 0 1.494628 -0.293318 1.995417 4 6 0 2.327249 0.987458 2.086812 5 1 0 2.931074 1.090818 1.175966 6 1 0 1.684985 1.869543 2.173022 7 1 0 3.001378 0.963397 2.947968 8 1 0 -1.531613 -0.014658 0.110924 9 1 0 -1.379536 -0.947183 1.611375 10 1 0 -1.218219 0.811099 1.648109 11 1 0 0.794077 0.653644 0.182270 12 1 0 0.698119 -1.094856 0.151200 13 6 0 2.344345 -1.564445 1.932552 14 1 0 1.714054 -2.458967 1.929440 15 1 0 2.935138 -1.558296 1.007285 16 1 0 3.031796 -1.626271 2.781240 17 17 0 0.580117 -0.369048 3.620066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532049 0.000000 3 C 2.663640 1.563543 0.000000 4 C 3.634989 2.541227 1.530359 0.000000 5 H 4.096510 2.781066 2.156550 1.097692 0.000000 6 H 3.495170 2.769949 2.178474 1.094536 1.775746 7 H 4.538406 3.505967 2.181051 1.093901 1.777968 8 H 1.096295 2.158438 3.575905 4.449627 4.719319 9 H 1.093554 2.186866 2.972515 4.208221 4.787942 10 H 1.094046 2.188733 2.949559 3.576857 4.185427 11 H 2.123213 1.097250 2.162177 2.467656 2.396938 12 H 2.169215 1.097247 2.162874 3.276689 3.288374 13 C 3.751640 2.549318 1.530273 2.556618 2.822604 14 H 3.702573 2.789915 2.177736 3.504086 3.827510 15 H 4.194411 2.780397 2.156767 2.831214 2.654482 16 H 4.638746 3.512140 2.181094 2.794674 3.157471 17 Cl 3.015407 2.841030 1.865891 2.691365 3.692131 6 7 8 9 10 6 H 0.000000 7 H 1.776101 0.000000 8 H 4.260160 5.436306 0.000000 9 H 4.200081 4.962782 1.773156 0.000000 10 H 3.134395 4.417899 1.772859 1.766048 0.000000 11 H 2.497043 3.552072 2.420858 3.054437 2.494557 12 H 3.721469 4.166932 2.477934 2.543732 3.089621 13 C 3.504976 2.802275 4.554472 3.788332 4.291385 14 H 4.335456 3.795679 4.451516 3.457883 4.401216 15 H 3.830393 3.182699 4.810212 4.399408 4.824424 16 H 3.795333 2.595208 5.527440 4.614065 5.028657 17 Cl 2.885473 2.844227 4.110848 2.865191 2.918111 11 12 13 14 15 11 H 0.000000 12 H 1.751407 0.000000 13 C 3.222846 2.470585 0.000000 14 H 3.686096 2.460703 1.094279 0.000000 15 H 3.187079 2.439654 1.097813 1.775563 0.000000 16 H 4.118258 3.556060 1.093930 1.776342 1.777887 17 Cl 3.593065 3.545949 2.718304 2.917497 3.713092 16 17 16 H 0.000000 17 Cl 2.880099 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8749179 2.4421554 1.9046674 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2095577670 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.11D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.003105 -0.004119 0.004047 Rot= 0.999998 -0.001431 -0.001372 -0.000465 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362980139 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314715 -0.003256252 -0.000023990 2 6 -0.000124009 0.002787171 -0.000116172 3 6 -0.004041723 0.003100945 0.000524094 4 6 0.004003824 -0.002426888 -0.001238313 5 1 0.000401397 0.000324618 -0.000083310 6 1 -0.000241704 -0.000753715 -0.000083462 7 1 0.000149008 0.000172383 -0.000005495 8 1 -0.000014462 0.000049525 0.000013942 9 1 -0.000497213 0.000130527 0.000075719 10 1 0.000547246 -0.000019762 -0.000051300 11 1 0.002771162 -0.000797609 -0.000523460 12 1 -0.002863591 -0.000346070 0.000299152 13 6 0.002019412 0.002940619 0.000143733 14 1 -0.000296210 0.000524580 0.000032759 15 1 0.000133729 -0.000038469 -0.000086559 16 1 0.000138377 -0.000013400 -0.000043228 17 17 -0.001770527 -0.002378201 0.001165889 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041723 RMS 0.001468766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004946599 RMS 0.001147831 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 51 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00339 0.00368 0.00443 0.01442 0.03549 Eigenvalues --- 0.04412 0.04994 0.05269 0.05309 0.05459 Eigenvalues --- 0.05614 0.05645 0.07112 0.07925 0.08017 Eigenvalues --- 0.11483 0.13077 0.13243 0.13774 0.14083 Eigenvalues --- 0.15000 0.15409 0.15779 0.16312 0.16626 Eigenvalues --- 0.17887 0.18709 0.20053 0.25475 0.28918 Eigenvalues --- 0.29389 0.31050 0.33327 0.33643 0.33768 Eigenvalues --- 0.34017 0.34184 0.34267 0.34383 0.34441 Eigenvalues --- 0.34651 0.34731 0.34813 0.352871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21280102D-03 EMin= 3.39213839D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03316768 RMS(Int)= 0.00066325 Iteration 2 RMS(Cart)= 0.00071914 RMS(Int)= 0.00015434 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015434 Iteration 1 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000479 Iteration 4 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000532 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000570 Iteration 6 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89515 0.00001 0.00000 -0.00028 -0.00028 2.89488 R2 2.07170 -0.00000 0.00000 -0.00007 -0.00007 2.07162 R3 2.06652 0.00011 0.00000 -0.00104 -0.00104 2.06548 R4 2.06745 -0.00016 0.00000 0.00089 0.00089 2.06834 R5 2.95467 0.00049 0.00000 -0.00078 -0.00078 2.95389 R6 2.07350 0.00037 0.00000 0.00006 0.00006 2.07356 R7 2.07350 -0.00039 0.00000 -0.00011 -0.00011 2.07339 R8 2.89196 0.00002 0.00000 0.00007 0.00007 2.89203 R9 2.89180 -0.00173 0.00000 0.00025 0.00025 2.89205 R10 3.52602 0.00198 0.00000 -0.00298 -0.00298 3.52304 R11 2.07434 0.00032 0.00000 -0.00041 -0.00041 2.07393 R12 2.06837 -0.00047 0.00000 0.00039 0.00039 2.06877 R13 2.06717 0.00008 0.00000 -0.00028 -0.00028 2.06690 R14 2.06789 -0.00026 0.00000 0.00001 0.00001 2.06790 R15 2.07457 0.00015 0.00000 0.00010 0.00010 2.07467 R16 2.06723 0.00005 0.00000 0.00013 0.00013 2.06736 A1 1.90751 0.00005 0.00000 0.00069 0.00069 1.90820 A2 1.94967 0.00091 0.00000 -0.00141 -0.00141 1.94826 A3 1.95177 -0.00095 0.00000 0.00082 0.00082 1.95259 A4 1.88734 -0.00027 0.00000 0.00145 0.00145 1.88879 A5 1.88625 0.00027 0.00000 -0.00125 -0.00125 1.88500 A6 1.87912 -0.00000 0.00000 -0.00029 -0.00029 1.87883 A7 2.07229 -0.00021 0.00000 -0.00146 -0.00172 2.07057 A8 1.85940 0.00253 0.00000 0.03689 0.03698 1.89638 A9 1.92128 -0.00247 0.00000 -0.03568 -0.03559 1.88568 A10 1.87458 -0.00160 0.00000 -0.00456 -0.00483 1.86975 A11 1.87550 0.00186 0.00000 0.00581 0.00545 1.88096 A12 1.84824 -0.00012 0.00000 0.00015 0.00052 1.84876 A13 1.92753 0.00233 0.00000 0.01255 0.01204 1.93956 A14 1.93681 0.00157 0.00000 -0.00020 -0.00031 1.93649 A15 1.94729 -0.00169 0.00000 0.00080 0.00041 1.94770 A16 1.97744 -0.00495 0.00000 -0.04377 -0.04361 1.93383 A17 1.82206 0.00243 0.00000 0.03235 0.03222 1.85427 A18 1.84856 0.00014 0.00000 -0.00050 -0.00010 1.84846 A19 1.90555 0.00071 0.00000 -0.00072 -0.00072 1.90483 A20 1.93897 -0.00111 0.00000 0.00074 0.00074 1.93972 A21 1.94324 0.00038 0.00000 -0.00011 -0.00011 1.94313 A22 1.88837 0.00014 0.00000 -0.00043 -0.00043 1.88794 A23 1.89263 -0.00038 0.00000 0.00108 0.00108 1.89371 A24 1.89372 0.00027 0.00000 -0.00056 -0.00056 1.89316 A25 1.93832 -0.00084 0.00000 -0.00018 -0.00018 1.93814 A26 1.90582 0.00020 0.00000 -0.00010 -0.00010 1.90572 A27 1.94338 0.00024 0.00000 0.00031 0.00031 1.94369 A28 1.88825 0.00026 0.00000 -0.00043 -0.00043 1.88783 A29 1.89438 0.00029 0.00000 0.00038 0.00038 1.89476 A30 1.89231 -0.00013 0.00000 0.00000 0.00000 1.89232 D1 3.11099 -0.00030 0.00000 0.00018 0.00015 3.11113 D2 0.99494 -0.00011 0.00000 -0.02307 -0.02326 0.97168 D3 -1.00132 -0.00012 0.00000 -0.02548 -0.02525 -1.02657 D4 -1.08435 -0.00003 0.00000 0.00156 0.00153 -1.08282 D5 3.08280 0.00015 0.00000 -0.02169 -0.02189 3.06091 D6 1.08654 0.00015 0.00000 -0.02410 -0.02387 1.06267 D7 1.02316 -0.00007 0.00000 0.00077 0.00073 1.02389 D8 -1.09288 0.00012 0.00000 -0.02248 -0.02268 -1.11556 D9 -3.08914 0.00011 0.00000 -0.02489 -0.02466 -3.11381 D10 -1.91987 -0.00324 0.00000 0.00000 -0.00000 -1.91987 D11 2.15540 0.00029 0.00000 0.04787 0.04799 2.20338 D12 0.09836 0.00017 0.00000 0.04812 0.04805 0.14641 D13 0.18847 -0.00133 0.00000 0.04443 0.04437 0.23285 D14 -2.01945 0.00220 0.00000 0.09230 0.09236 -1.92709 D15 2.20670 0.00208 0.00000 0.09255 0.09243 2.29913 D16 2.17023 -0.00134 0.00000 0.04521 0.04525 2.21548 D17 -0.03769 0.00219 0.00000 0.09307 0.09323 0.05555 D18 -2.09472 0.00207 0.00000 0.09332 0.09330 -2.00142 D19 -1.08218 0.00022 0.00000 0.00757 0.00771 -1.07447 D20 0.99904 0.00016 0.00000 0.00704 0.00718 1.00622 D21 3.11187 -0.00001 0.00000 0.00676 0.00690 3.11877 D22 1.10286 0.00039 0.00000 -0.01605 -0.01588 1.08698 D23 -3.09910 0.00033 0.00000 -0.01658 -0.01641 -3.11552 D24 -0.98628 0.00017 0.00000 -0.01685 -0.01669 -1.00296 D25 3.10575 -0.00038 0.00000 -0.01854 -0.01885 3.08690 D26 -1.09621 -0.00044 0.00000 -0.01907 -0.01938 -1.11559 D27 1.01661 -0.00060 0.00000 -0.01934 -0.01965 0.99696 D28 -1.02172 0.00053 0.00000 -0.01533 -0.01516 -1.03688 D29 1.05913 0.00046 0.00000 -0.01603 -0.01586 1.04327 D30 -3.13505 0.00058 0.00000 -0.01590 -0.01573 3.13241 D31 3.08142 -0.00002 0.00000 0.00173 0.00167 3.08310 D32 -1.12091 -0.00010 0.00000 0.00102 0.00097 -1.11994 D33 0.96810 0.00002 0.00000 0.00116 0.00110 0.96920 D34 1.09443 -0.00054 0.00000 -0.01479 -0.01490 1.07953 D35 -3.10790 -0.00061 0.00000 -0.01549 -0.01560 -3.12351 D36 -1.01889 -0.00049 0.00000 -0.01536 -0.01547 -1.03436 Item Value Threshold Converged? Maximum Force 0.003453 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.103067 0.001800 NO RMS Displacement 0.033179 0.001200 NO Predicted change in Energy=-6.402557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001972 -0.070524 1.058371 2 6 0 0.497804 -0.224156 0.786717 3 6 0 1.476477 -0.291495 2.003699 4 6 0 2.330582 0.975072 2.095491 5 1 0 2.938785 1.065577 1.186452 6 1 0 1.703744 1.868859 2.177253 7 1 0 3.000523 0.941473 2.959406 8 1 0 -1.539050 -0.008653 0.104696 9 1 0 -1.398842 -0.920350 1.619572 10 1 0 -1.222048 0.836541 1.630007 11 1 0 0.826884 0.609058 0.153088 12 1 0 0.643578 -1.132681 0.189091 13 6 0 2.360242 -1.538574 1.926923 14 1 0 1.754398 -2.449823 1.920794 15 1 0 2.944811 -1.509973 0.998068 16 1 0 3.054515 -1.587636 2.770971 17 17 0 0.554717 -0.417058 3.619328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531903 0.000000 3 C 2.661801 1.563131 0.000000 4 C 3.643461 2.551492 1.530397 0.000000 5 H 4.103255 2.789550 2.155895 1.097477 0.000000 6 H 3.511980 2.787219 2.179197 1.094744 1.775464 7 H 4.545112 3.513243 2.180895 1.093755 1.778365 8 H 1.096256 2.158788 3.574858 4.461505 4.730240 9 H 1.093003 2.185314 2.968243 4.210431 4.790251 10 H 1.094517 2.189544 2.948583 3.585672 4.190671 11 H 2.150834 1.097281 2.158177 2.483546 2.395073 12 H 2.142817 1.097190 2.166591 3.304991 3.330922 13 C 3.770151 2.548811 1.530405 2.519466 2.768504 14 H 3.741980 2.796204 2.177727 3.477415 3.781544 15 H 4.201517 2.772334 2.156846 2.785150 2.582438 16 H 4.657221 3.511853 2.181488 2.747330 3.092513 17 Cl 3.016930 2.839742 1.864313 2.722830 3.714953 6 7 8 9 10 6 H 0.000000 7 H 1.775794 0.000000 8 H 4.282085 5.446084 0.000000 9 H 4.209125 4.961447 1.773612 0.000000 10 H 3.150463 4.428139 1.772404 1.765794 0.000000 11 H 2.540320 3.565197 2.445721 3.073031 2.535973 12 H 3.753129 4.187117 2.456507 2.502567 3.071585 13 C 3.479116 2.761633 4.567893 3.821960 4.308379 14 H 4.326586 3.759313 4.483785 3.517520 4.443420 15 H 3.787773 3.139990 4.812180 4.427329 4.823710 16 H 3.758249 2.536694 5.541033 4.647943 5.046525 17 Cl 2.936879 2.874556 4.111362 2.840549 2.947168 11 12 13 14 15 11 H 0.000000 12 H 1.751728 0.000000 13 C 3.179622 2.476236 0.000000 14 H 3.652646 2.442863 1.094285 0.000000 15 H 3.112860 2.468292 1.097866 1.775338 0.000000 16 H 4.079352 3.561699 1.094001 1.776646 1.777990 17 Cl 3.625164 3.505216 2.716975 2.907987 3.711875 16 17 16 H 0.000000 17 Cl 2.887724 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8745324 2.4485538 1.8878400 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0149177623 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.06D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.002921 0.021115 0.000590 Rot= 0.999978 -0.006073 0.001936 -0.001902 Ang= -0.76 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363613617 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181893 0.001794408 0.000005407 2 6 -0.000545476 -0.002074867 0.000549781 3 6 0.001337767 0.000046465 -0.001276967 4 6 -0.001136201 0.000792280 0.000826128 5 1 0.000071977 -0.000013113 0.000056018 6 1 0.000051707 -0.000044017 0.000025648 7 1 0.000047420 0.000018731 0.000034729 8 1 -0.000013199 -0.000019976 0.000003052 9 1 -0.000047123 -0.000086495 -0.000026660 10 1 0.000007113 -0.000048015 -0.000020101 11 1 0.000097724 -0.000116936 -0.000116582 12 1 -0.000004357 -0.000109171 0.000109085 13 6 -0.000085316 -0.000085020 -0.000182303 14 1 0.000043014 0.000031395 0.000037141 15 1 0.000018795 0.000002980 0.000006231 16 1 -0.000012208 0.000037046 -0.000027131 17 17 -0.000013528 -0.000125696 -0.000003476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074867 RMS 0.000530336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374001 RMS 0.000269559 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 51 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.33D-04 DEPred=-6.40D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.2810D+00 7.0843D-01 Trust test= 9.89D-01 RLast= 2.36D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00368 0.00443 0.01449 0.03551 Eigenvalues --- 0.04438 0.04994 0.05268 0.05311 0.05460 Eigenvalues --- 0.05615 0.05645 0.07003 0.07952 0.08023 Eigenvalues --- 0.11563 0.13069 0.13245 0.13787 0.14094 Eigenvalues --- 0.14994 0.15405 0.15794 0.16312 0.16633 Eigenvalues --- 0.17878 0.18742 0.19974 0.25684 0.28926 Eigenvalues --- 0.29362 0.31052 0.33308 0.33647 0.33767 Eigenvalues --- 0.34017 0.34183 0.34264 0.34380 0.34441 Eigenvalues --- 0.34651 0.34730 0.34803 0.352841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.03465004D-06 EMin= 3.40032104D-03 Quartic linear search produced a step of 0.04777. Iteration 1 RMS(Cart)= 0.00273119 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000805 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89488 0.00003 -0.00001 0.00005 0.00004 2.89491 R2 2.07162 0.00000 -0.00000 -0.00001 -0.00001 2.07161 R3 2.06548 0.00007 -0.00005 0.00020 0.00015 2.06562 R4 2.06834 -0.00005 0.00004 -0.00012 -0.00007 2.06826 R5 2.95389 -0.00022 -0.00004 -0.00083 -0.00087 2.95302 R6 2.07356 0.00001 0.00000 -0.00002 -0.00002 2.07354 R7 2.07339 0.00003 -0.00001 0.00020 0.00019 2.07358 R8 2.89203 0.00014 0.00000 0.00032 0.00032 2.89236 R9 2.89205 -0.00000 0.00001 0.00051 0.00052 2.89257 R10 3.52304 0.00001 -0.00014 -0.00085 -0.00099 3.52205 R11 2.07393 -0.00001 -0.00002 -0.00007 -0.00009 2.07384 R12 2.06877 -0.00006 0.00002 -0.00012 -0.00010 2.06866 R13 2.06690 0.00006 -0.00001 0.00018 0.00017 2.06707 R14 2.06790 -0.00005 0.00000 -0.00013 -0.00013 2.06777 R15 2.07467 0.00001 0.00000 -0.00004 -0.00003 2.07463 R16 2.06736 -0.00003 0.00001 -0.00004 -0.00003 2.06733 A1 1.90820 0.00001 0.00003 -0.00001 0.00003 1.90823 A2 1.94826 0.00000 -0.00007 -0.00046 -0.00052 1.94773 A3 1.95259 0.00001 0.00004 0.00058 0.00061 1.95320 A4 1.88879 -0.00004 0.00007 -0.00049 -0.00042 1.88837 A5 1.88500 -0.00000 -0.00006 0.00007 0.00001 1.88502 A6 1.87883 0.00001 -0.00001 0.00028 0.00027 1.87910 A7 2.07057 0.00007 -0.00008 0.00025 0.00016 2.07072 A8 1.89638 -0.00052 0.00177 0.00069 0.00245 1.89884 A9 1.88568 0.00054 -0.00170 -0.00019 -0.00189 1.88379 A10 1.86975 0.00001 -0.00023 0.00135 0.00111 1.87086 A11 1.88096 -0.00012 0.00026 -0.00179 -0.00155 1.87941 A12 1.84876 -0.00000 0.00002 -0.00040 -0.00035 1.84840 A13 1.93956 -0.00002 0.00058 0.00049 0.00103 1.94060 A14 1.93649 -0.00020 -0.00001 -0.00168 -0.00170 1.93480 A15 1.94770 0.00001 0.00002 0.00053 0.00053 1.94823 A16 1.93383 0.00063 -0.00208 0.00056 -0.00152 1.93232 A17 1.85427 -0.00045 0.00154 0.00021 0.00174 1.85601 A18 1.84846 0.00005 -0.00000 -0.00003 -0.00001 1.84845 A19 1.90483 0.00005 -0.00003 0.00021 0.00018 1.90500 A20 1.93972 0.00002 0.00004 0.00056 0.00060 1.94031 A21 1.94313 0.00001 -0.00001 -0.00027 -0.00028 1.94286 A22 1.88794 0.00000 -0.00002 0.00043 0.00041 1.88835 A23 1.89371 -0.00006 0.00005 -0.00060 -0.00055 1.89316 A24 1.89316 -0.00003 -0.00003 -0.00034 -0.00036 1.89279 A25 1.93814 0.00004 -0.00001 0.00029 0.00028 1.93842 A26 1.90572 0.00001 -0.00000 0.00012 0.00011 1.90583 A27 1.94369 -0.00005 0.00001 -0.00034 -0.00033 1.94336 A28 1.88783 0.00000 -0.00002 0.00026 0.00024 1.88806 A29 1.89476 0.00000 0.00002 -0.00013 -0.00011 1.89465 A30 1.89232 -0.00000 0.00000 -0.00019 -0.00019 1.89213 D1 3.11113 -0.00024 0.00001 -0.00259 -0.00259 3.10855 D2 0.97168 0.00014 -0.00111 -0.00522 -0.00634 0.96534 D3 -1.02657 0.00012 -0.00121 -0.00500 -0.00620 -1.03276 D4 -1.08282 -0.00028 0.00007 -0.00349 -0.00342 -1.08624 D5 3.06091 0.00010 -0.00105 -0.00612 -0.00718 3.05374 D6 1.06267 0.00008 -0.00114 -0.00590 -0.00703 1.05564 D7 1.02389 -0.00026 0.00004 -0.00304 -0.00301 1.02088 D8 -1.11556 0.00012 -0.00108 -0.00567 -0.00677 -1.12233 D9 -3.11381 0.00011 -0.00118 -0.00546 -0.00662 -3.12043 D10 -1.91987 0.00137 -0.00000 0.00000 0.00000 -1.91987 D11 2.20338 0.00072 0.00229 0.00014 0.00244 2.20582 D12 0.14641 0.00079 0.00230 0.00093 0.00322 0.14963 D13 0.23285 0.00074 0.00212 0.00227 0.00439 0.23724 D14 -1.92709 0.00009 0.00441 0.00241 0.00683 -1.92026 D15 2.29913 0.00016 0.00442 0.00320 0.00761 2.30673 D16 2.21548 0.00068 0.00216 0.00162 0.00378 2.21926 D17 0.05555 0.00003 0.00445 0.00176 0.00622 0.06176 D18 -2.00142 0.00010 0.00446 0.00254 0.00700 -1.99443 D19 -1.07447 -0.00020 0.00037 -0.00258 -0.00220 -1.07667 D20 1.00622 -0.00015 0.00034 -0.00157 -0.00122 1.00500 D21 3.11877 -0.00016 0.00033 -0.00180 -0.00146 3.11731 D22 1.08698 -0.00002 -0.00076 -0.00399 -0.00474 1.08224 D23 -3.11552 0.00003 -0.00078 -0.00298 -0.00376 -3.11927 D24 -1.00296 0.00002 -0.00080 -0.00321 -0.00400 -1.00696 D25 3.08690 0.00010 -0.00090 -0.00363 -0.00455 3.08235 D26 -1.11559 0.00015 -0.00093 -0.00262 -0.00356 -1.11916 D27 0.99696 0.00013 -0.00094 -0.00285 -0.00381 0.99315 D28 -1.03688 0.00009 -0.00072 -0.00221 -0.00292 -1.03980 D29 1.04327 0.00013 -0.00076 -0.00164 -0.00239 1.04088 D30 3.13241 0.00010 -0.00075 -0.00201 -0.00275 3.12966 D31 3.08310 -0.00018 0.00008 -0.00203 -0.00196 3.08114 D32 -1.11994 -0.00015 0.00005 -0.00146 -0.00142 -1.12136 D33 0.96920 -0.00017 0.00005 -0.00184 -0.00179 0.96742 D34 1.07953 0.00002 -0.00071 -0.00253 -0.00325 1.07628 D35 -3.12351 0.00005 -0.00075 -0.00196 -0.00272 -3.12622 D36 -1.03436 0.00003 -0.00074 -0.00234 -0.00308 -1.03745 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009669 0.001800 NO RMS Displacement 0.002731 0.001200 NO Predicted change in Energy=-3.346987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002354 -0.069829 1.058193 2 6 0 0.497522 -0.224357 0.787495 3 6 0 1.475448 -0.290547 2.004549 4 6 0 2.330812 0.975375 2.096385 5 1 0 2.941543 1.063781 1.188895 6 1 0 1.705333 1.870243 2.175970 7 1 0 2.998928 0.941938 2.961832 8 1 0 -1.538666 -0.006283 0.104203 9 1 0 -1.400042 -0.920741 1.617313 10 1 0 -1.222724 0.836278 1.631159 11 1 0 0.828949 0.604838 0.149849 12 1 0 0.641595 -1.136114 0.194207 13 6 0 2.360142 -1.537168 1.925582 14 1 0 1.755302 -2.449012 1.921343 15 1 0 2.942541 -1.508159 0.995398 16 1 0 3.056549 -1.585262 2.767903 17 17 0 0.554271 -0.419324 3.619654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531922 0.000000 3 C 2.661543 1.562672 0.000000 4 C 3.644213 2.552156 1.530569 0.000000 5 H 4.105665 2.791713 2.156138 1.097427 0.000000 6 H 3.513527 2.788192 2.179735 1.094690 1.775645 7 H 4.545082 3.513548 2.180917 1.093844 1.778045 8 H 1.096250 2.158820 3.574494 4.461535 4.732216 9 H 1.093080 2.185017 2.969097 4.212367 4.792832 10 H 1.094478 2.189968 2.947759 3.586558 4.193862 11 H 2.152658 1.097270 2.158608 2.486341 2.398604 12 H 2.141495 1.097291 2.165094 3.306073 3.334472 13 C 3.769859 2.547170 1.530681 2.518513 2.765081 14 H 3.743021 2.795839 2.178122 3.476821 3.779334 15 H 4.199397 2.769385 2.157158 2.784660 2.579209 16 H 4.657719 3.510371 2.181486 2.744904 3.086086 17 Cl 3.017667 2.839429 1.863790 2.724267 3.715812 6 7 8 9 10 6 H 0.000000 7 H 1.775589 0.000000 8 H 4.282183 5.445633 0.000000 9 H 4.212486 4.962685 1.773401 0.000000 10 H 3.152684 4.427662 1.772377 1.765999 0.000000 11 H 2.544496 3.567869 2.445640 3.073962 2.541103 12 H 3.754610 4.187489 2.457266 2.497978 3.070968 13 C 3.478781 2.761853 4.567465 3.822826 4.307768 14 H 4.327042 3.758692 4.485437 3.519125 4.443644 15 H 3.786560 3.142136 4.809478 4.426044 4.821826 16 H 3.757218 2.535285 5.541162 4.650446 5.046605 17 Cl 2.941306 2.874389 4.112102 2.842557 2.947602 11 12 13 14 15 11 H 0.000000 12 H 1.751566 0.000000 13 C 3.175842 2.472228 0.000000 14 H 3.649976 2.438656 1.094216 0.000000 15 H 3.105959 2.464686 1.097849 1.775420 0.000000 16 H 4.075899 3.557759 1.093984 1.776506 1.777841 17 Cl 3.628209 3.500728 2.716731 2.906264 3.711619 16 17 16 H 0.000000 17 Cl 2.888994 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8742788 2.4487717 1.8874349 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0148490378 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.06D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000458 0.001653 0.000624 Rot= 1.000000 -0.000336 0.000018 -0.000111 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363617041 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191342 0.001935338 -0.000037703 2 6 -0.000707385 -0.002539792 0.000445212 3 6 0.001764180 -0.000142047 -0.001441720 4 6 -0.001236531 0.000798697 0.001038734 5 1 0.000005133 -0.000005171 0.000002540 6 1 0.000003518 -0.000012095 0.000004859 7 1 0.000008642 0.000001783 -0.000000034 8 1 -0.000012135 -0.000012620 -0.000005575 9 1 -0.000006158 -0.000013967 -0.000000860 10 1 -0.000001680 -0.000014342 -0.000008455 11 1 0.000009474 0.000001211 0.000007976 12 1 -0.000000525 0.000004515 0.000009127 13 6 -0.000020987 -0.000026195 -0.000023691 14 1 0.000005119 0.000012249 0.000012953 15 1 0.000003615 0.000008462 0.000003029 16 1 0.000008480 0.000004042 0.000001489 17 17 -0.000014101 -0.000000067 -0.000007883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539792 RMS 0.000616657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604800 RMS 0.000307060 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 51 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.42D-06 DEPred=-3.35D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 1.2810D+00 8.1240D-02 Trust test= 1.02D+00 RLast= 2.71D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00339 0.00368 0.00448 0.01441 0.03552 Eigenvalues --- 0.04441 0.04993 0.05251 0.05302 0.05458 Eigenvalues --- 0.05607 0.05639 0.06999 0.07954 0.08016 Eigenvalues --- 0.11593 0.13070 0.13243 0.13785 0.14093 Eigenvalues --- 0.14962 0.15409 0.15797 0.16320 0.16632 Eigenvalues --- 0.17876 0.18756 0.19841 0.25620 0.28746 Eigenvalues --- 0.29312 0.31052 0.33314 0.33641 0.33767 Eigenvalues --- 0.34015 0.34177 0.34263 0.34384 0.34417 Eigenvalues --- 0.34650 0.34726 0.34767 0.352471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.36444105D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01147 -0.01147 Iteration 1 RMS(Cart)= 0.00025892 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89491 0.00002 0.00000 0.00004 0.00004 2.89495 R2 2.07161 0.00001 -0.00000 0.00003 0.00003 2.07164 R3 2.06562 0.00001 0.00000 0.00003 0.00004 2.06566 R4 2.06826 -0.00002 -0.00000 -0.00004 -0.00004 2.06822 R5 2.95302 -0.00002 -0.00001 -0.00004 -0.00005 2.95297 R6 2.07354 -0.00000 -0.00000 0.00000 0.00000 2.07354 R7 2.07358 -0.00001 0.00000 -0.00003 -0.00003 2.07355 R8 2.89236 0.00003 0.00000 0.00008 0.00008 2.89244 R9 2.89257 0.00000 0.00001 0.00001 0.00002 2.89259 R10 3.52205 0.00000 -0.00001 -0.00002 -0.00003 3.52202 R11 2.07384 0.00000 -0.00000 -0.00000 -0.00000 2.07383 R12 2.06866 -0.00001 -0.00000 -0.00003 -0.00003 2.06863 R13 2.06707 0.00001 0.00000 0.00001 0.00001 2.06708 R14 2.06777 -0.00001 -0.00000 -0.00004 -0.00004 2.06773 R15 2.07463 0.00000 -0.00000 -0.00000 -0.00000 2.07463 R16 2.06733 0.00001 -0.00000 0.00002 0.00002 2.06735 A1 1.90823 0.00001 0.00000 0.00003 0.00003 1.90826 A2 1.94773 -0.00001 -0.00001 -0.00006 -0.00007 1.94766 A3 1.95320 0.00001 0.00001 0.00010 0.00010 1.95330 A4 1.88837 -0.00001 -0.00000 -0.00012 -0.00013 1.88824 A5 1.88502 -0.00000 0.00000 0.00004 0.00004 1.88506 A6 1.87910 -0.00000 0.00000 0.00001 0.00002 1.87912 A7 2.07072 0.00002 0.00000 0.00007 0.00007 2.07080 A8 1.89884 -0.00062 0.00003 0.00005 0.00008 1.89891 A9 1.88379 0.00062 -0.00002 -0.00005 -0.00007 1.88372 A10 1.87086 0.00001 0.00001 -0.00011 -0.00010 1.87076 A11 1.87941 -0.00003 -0.00002 0.00000 -0.00002 1.87939 A12 1.84840 0.00000 -0.00000 0.00003 0.00003 1.84843 A13 1.94060 -0.00020 0.00001 0.00008 0.00009 1.94069 A14 1.93480 -0.00003 -0.00002 -0.00005 -0.00007 1.93473 A15 1.94823 -0.00001 0.00001 -0.00010 -0.00009 1.94814 A16 1.93232 0.00073 -0.00002 -0.00004 -0.00005 1.93226 A17 1.85601 -0.00051 0.00002 0.00004 0.00006 1.85607 A18 1.84845 0.00002 -0.00000 0.00006 0.00006 1.84851 A19 1.90500 -0.00000 0.00000 -0.00002 -0.00002 1.90499 A20 1.94031 -0.00000 0.00001 -0.00001 -0.00001 1.94031 A21 1.94286 0.00001 -0.00000 -0.00001 -0.00001 1.94285 A22 1.88835 0.00001 0.00000 0.00008 0.00008 1.88843 A23 1.89316 -0.00001 -0.00001 -0.00005 -0.00005 1.89311 A24 1.89279 -0.00000 -0.00000 0.00001 0.00001 1.89280 A25 1.93842 -0.00000 0.00000 0.00001 0.00002 1.93844 A26 1.90583 -0.00001 0.00000 -0.00005 -0.00005 1.90578 A27 1.94336 0.00000 -0.00000 -0.00001 -0.00002 1.94335 A28 1.88806 0.00001 0.00000 0.00012 0.00012 1.88818 A29 1.89465 0.00000 -0.00000 -0.00000 -0.00001 1.89465 A30 1.89213 -0.00000 -0.00000 -0.00005 -0.00006 1.89207 D1 3.10855 -0.00033 -0.00003 0.00030 0.00027 3.10881 D2 0.96534 0.00018 -0.00007 0.00035 0.00028 0.96561 D3 -1.03276 0.00017 -0.00007 0.00031 0.00024 -1.03252 D4 -1.08624 -0.00034 -0.00004 0.00012 0.00008 -1.08615 D5 3.05374 0.00017 -0.00008 0.00017 0.00009 3.05383 D6 1.05564 0.00016 -0.00008 0.00014 0.00006 1.05569 D7 1.02088 -0.00034 -0.00003 0.00016 0.00013 1.02101 D8 -1.12233 0.00017 -0.00008 0.00021 0.00014 -1.12219 D9 -3.12043 0.00017 -0.00008 0.00018 0.00010 -3.12033 D10 -1.91987 0.00160 0.00000 0.00000 0.00000 -1.91986 D11 2.20582 0.00083 0.00003 0.00003 0.00006 2.20588 D12 0.14963 0.00082 0.00004 0.00004 0.00008 0.14971 D13 0.23724 0.00078 0.00005 0.00003 0.00008 0.23731 D14 -1.92026 0.00001 0.00008 0.00005 0.00013 -1.92013 D15 2.30673 0.00000 0.00009 0.00007 0.00016 2.30689 D16 2.21926 0.00078 0.00004 0.00001 0.00005 2.21932 D17 0.06176 0.00000 0.00007 0.00004 0.00011 0.06187 D18 -1.99443 -0.00000 0.00008 0.00005 0.00013 -1.99429 D19 -1.07667 -0.00027 -0.00003 0.00013 0.00011 -1.07657 D20 1.00500 -0.00026 -0.00001 0.00021 0.00019 1.00519 D21 3.11731 -0.00026 -0.00002 0.00021 0.00019 3.11750 D22 1.08224 0.00008 -0.00005 0.00010 0.00004 1.08228 D23 -3.11927 0.00008 -0.00004 0.00017 0.00013 -3.11914 D24 -1.00696 0.00008 -0.00005 0.00017 0.00013 -1.00684 D25 3.08235 0.00018 -0.00005 0.00017 0.00012 3.08248 D26 -1.11916 0.00019 -0.00004 0.00025 0.00021 -1.11895 D27 0.99315 0.00019 -0.00004 0.00025 0.00021 0.99336 D28 -1.03980 0.00008 -0.00003 -0.00058 -0.00062 -1.04042 D29 1.04088 0.00008 -0.00003 -0.00046 -0.00049 1.04039 D30 3.12966 0.00008 -0.00003 -0.00057 -0.00061 3.12905 D31 3.08114 -0.00016 -0.00002 -0.00062 -0.00065 3.08049 D32 -1.12136 -0.00016 -0.00002 -0.00051 -0.00052 -1.12188 D33 0.96742 -0.00016 -0.00002 -0.00062 -0.00064 0.96678 D34 1.07628 0.00007 -0.00004 -0.00069 -0.00073 1.07555 D35 -3.12622 0.00008 -0.00003 -0.00057 -0.00060 -3.12683 D36 -1.03745 0.00007 -0.00004 -0.00068 -0.00072 -1.03816 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000983 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-3.215019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5627 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5307 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8638 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0947 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3333 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5969 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9101 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.1957 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.0036 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6438 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.7953 -DE/DX = -0.0006 ! ! A9 A(1,2,12) 107.9333 -DE/DX = 0.0006 ! ! A10 A(3,2,11) 107.1923 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.6823 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.9057 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.188 -DE/DX = -0.0002 ! ! A14 A(2,3,13) 110.8557 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.6252 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.7135 -DE/DX = 0.0007 ! ! A17 A(4,3,17) 106.3417 -DE/DX = -0.0005 ! ! A18 A(13,3,17) 105.9082 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1487 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1717 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3175 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1945 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.47 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4491 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0634 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.196 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3466 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1781 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5556 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.411 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.1066 -DE/DX = -0.0003 ! ! D2 D(8,1,2,11) 55.3097 -DE/DX = 0.0002 ! ! D3 D(8,1,2,12) -59.173 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -62.2368 -DE/DX = -0.0003 ! ! D5 D(9,1,2,11) 174.9662 -DE/DX = 0.0002 ! ! D6 D(9,1,2,12) 60.4836 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.4922 -DE/DX = -0.0003 ! ! D8 D(10,1,2,11) -64.3047 -DE/DX = 0.0002 ! ! D9 D(10,1,2,12) -178.7874 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -110.0002 -DE/DX = 0.0016 ! ! D11 D(1,2,3,13) 126.3844 -DE/DX = 0.0008 ! ! D12 D(1,2,3,17) 8.5733 -DE/DX = 0.0008 ! ! D13 D(11,2,3,4) 13.5926 -DE/DX = 0.0008 ! ! D14 D(11,2,3,13) -110.0228 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 132.1661 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 127.1542 -DE/DX = 0.0008 ! ! D17 D(12,2,3,13) 3.5388 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -114.2722 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -61.6887 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) 57.5824 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 178.6088 -DE/DX = -0.0003 ! ! D22 D(13,3,4,5) 62.0078 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) -178.7211 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -57.6947 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) 176.6059 -DE/DX = 0.0002 ! ! D26 D(17,3,4,6) -64.123 -DE/DX = 0.0002 ! ! D27 D(17,3,4,7) 56.9034 -DE/DX = 0.0002 ! ! D28 D(2,3,13,14) -59.5763 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 59.6381 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) 179.3161 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 176.5363 -DE/DX = -0.0002 ! ! D32 D(4,3,13,15) -64.2493 -DE/DX = -0.0002 ! ! D33 D(4,3,13,16) 55.4288 -DE/DX = -0.0002 ! ! D34 D(17,3,13,14) 61.6662 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) -179.1194 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -59.4413 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01232870 RMS(Int)= 0.00786939 Iteration 2 RMS(Cart)= 0.00010041 RMS(Int)= 0.00786918 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00786918 Iteration 1 RMS(Cart)= 0.00825252 RMS(Int)= 0.00524690 Iteration 2 RMS(Cart)= 0.00551909 RMS(Int)= 0.00579971 Iteration 3 RMS(Cart)= 0.00368772 RMS(Int)= 0.00667151 Iteration 4 RMS(Cart)= 0.00246260 RMS(Int)= 0.00740176 Iteration 5 RMS(Cart)= 0.00164386 RMS(Int)= 0.00793642 Iteration 6 RMS(Cart)= 0.00109705 RMS(Int)= 0.00830996 Iteration 7 RMS(Cart)= 0.00073201 RMS(Int)= 0.00856562 Iteration 8 RMS(Cart)= 0.00048838 RMS(Int)= 0.00873878 Iteration 9 RMS(Cart)= 0.00032581 RMS(Int)= 0.00885537 Iteration 10 RMS(Cart)= 0.00021735 RMS(Int)= 0.00893361 Iteration 11 RMS(Cart)= 0.00014499 RMS(Int)= 0.00898600 Iteration 12 RMS(Cart)= 0.00009671 RMS(Int)= 0.00902103 Iteration 13 RMS(Cart)= 0.00006451 RMS(Int)= 0.00904444 Iteration 14 RMS(Cart)= 0.00004303 RMS(Int)= 0.00906007 Iteration 15 RMS(Cart)= 0.00002870 RMS(Int)= 0.00907050 Iteration 16 RMS(Cart)= 0.00001915 RMS(Int)= 0.00907747 Iteration 17 RMS(Cart)= 0.00001277 RMS(Int)= 0.00908211 Iteration 18 RMS(Cart)= 0.00000852 RMS(Int)= 0.00908521 Iteration 19 RMS(Cart)= 0.00000568 RMS(Int)= 0.00908728 Iteration 20 RMS(Cart)= 0.00000379 RMS(Int)= 0.00908866 Iteration 21 RMS(Cart)= 0.00000253 RMS(Int)= 0.00908958 Iteration 22 RMS(Cart)= 0.00000169 RMS(Int)= 0.00909019 Iteration 23 RMS(Cart)= 0.00000112 RMS(Int)= 0.00909060 Iteration 24 RMS(Cart)= 0.00000075 RMS(Int)= 0.00909088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986338 -0.041139 1.061993 2 6 0 0.505427 -0.255263 0.786395 3 6 0 1.490200 -0.313461 1.998299 4 6 0 2.293478 0.985683 2.098763 5 1 0 2.902739 1.103136 1.193542 6 1 0 1.632050 1.854167 2.180826 7 1 0 2.960057 0.975016 2.966010 8 1 0 -1.525241 0.026964 0.109761 9 1 0 -1.412047 -0.867961 1.636575 10 1 0 -1.170122 0.881461 1.621479 11 1 0 0.831605 0.570481 0.141596 12 1 0 0.648160 -1.170642 0.198409 13 6 0 2.375579 -1.559632 1.919683 14 1 0 1.771444 -2.471928 1.919850 15 1 0 2.954940 -1.532528 0.987547 16 1 0 3.074803 -1.604971 2.759837 17 17 0 0.578414 -0.433730 3.619365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532046 0.000000 3 C 2.661591 1.562650 0.000000 4 C 3.589770 2.541531 1.530727 0.000000 5 H 4.056056 2.785340 2.156304 1.097460 0.000000 6 H 3.420516 2.768287 2.179919 1.094754 1.775789 7 H 4.497987 3.505640 2.181082 1.093873 1.778016 8 H 1.096266 2.158958 3.574262 4.411109 4.683987 9 H 1.093164 2.185157 2.976802 4.168996 4.764334 10 H 1.094529 2.190200 2.940603 3.497884 4.101277 11 H 2.127469 1.097274 2.159270 2.477896 2.383256 12 H 2.166365 1.097278 2.164115 3.311820 3.353130 13 C 3.787339 2.546210 1.530692 2.552927 2.809895 14 H 3.774919 2.793048 2.178126 3.501372 3.819481 15 H 4.214671 2.769834 2.157129 2.830851 2.644217 16 H 4.671307 3.509683 2.181491 2.785494 3.133166 17 Cl 3.023695 2.839524 1.863780 2.695999 3.694464 6 7 8 9 10 6 H 0.000000 7 H 1.775675 0.000000 8 H 4.194814 5.401375 0.000000 9 H 4.119796 4.927398 1.773376 0.000000 10 H 3.018476 4.344525 1.772446 1.766135 0.000000 11 H 2.539098 3.559673 2.418914 3.055822 2.508719 12 H 3.747998 4.196228 2.483101 2.530689 3.089078 13 C 3.503577 2.803721 4.583611 3.860656 4.315073 14 H 4.336200 3.793241 4.515419 3.575971 4.470688 15 H 3.826703 3.194075 4.824370 4.464691 4.821344 16 H 3.792417 2.590755 5.553963 4.683665 5.049514 17 Cl 2.900693 2.843179 4.117635 2.842876 2.962879 11 12 13 14 15 11 H 0.000000 12 H 1.751682 0.000000 13 C 3.175347 2.469427 0.000000 14 H 3.647154 2.432790 1.094195 0.000000 15 H 3.105935 2.464739 1.097849 1.775479 0.000000 16 H 4.076728 3.555017 1.093996 1.776495 1.777815 17 Cl 3.628694 3.500120 2.717788 2.909625 3.712371 16 17 16 H 0.000000 17 Cl 2.888347 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8770794 2.4416617 1.9029908 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2194437006 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.11D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.002670 -0.004332 0.005646 Rot= 0.999998 -0.001368 -0.001495 -0.000500 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363535476 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210712 -0.002061024 0.000149846 2 6 -0.000342223 0.001182854 0.000060944 3 6 -0.002978375 0.002905728 -0.000436815 4 6 0.003196158 -0.001919141 -0.000644369 5 1 0.000403854 0.000326464 -0.000079238 6 1 -0.000230105 -0.000761305 -0.000080041 7 1 0.000139757 0.000163402 -0.000013018 8 1 -0.000010882 0.000043696 0.000029938 9 1 -0.000492725 0.000129513 0.000094400 10 1 0.000546033 -0.000038741 -0.000047787 11 1 0.002747835 -0.000909935 -0.000464413 12 1 -0.002867266 -0.000191308 0.000332679 13 6 0.001929852 0.003007660 0.000127609 14 1 -0.000305278 0.000516180 0.000047918 15 1 0.000137670 -0.000020584 -0.000082943 16 1 0.000132442 -0.000007634 -0.000037803 17 17 -0.001796033 -0.002365824 0.001043090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196158 RMS 0.001246605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004497199 RMS 0.001059773 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 52 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00339 0.00368 0.00448 0.01441 0.03553 Eigenvalues --- 0.04414 0.04991 0.05249 0.05301 0.05457 Eigenvalues --- 0.05607 0.05636 0.07065 0.07923 0.08016 Eigenvalues --- 0.11571 0.13079 0.13242 0.13773 0.14087 Eigenvalues --- 0.14960 0.15410 0.15785 0.16318 0.16640 Eigenvalues --- 0.17869 0.18758 0.19869 0.25538 0.28747 Eigenvalues --- 0.29310 0.31051 0.33334 0.33636 0.33768 Eigenvalues --- 0.34016 0.34177 0.34264 0.34383 0.34417 Eigenvalues --- 0.34650 0.34727 0.34765 0.352551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19553403D-03 EMin= 3.38815462D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03318299 RMS(Int)= 0.00065832 Iteration 2 RMS(Cart)= 0.00071814 RMS(Int)= 0.00015331 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015331 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000293 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000325 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89515 -0.00006 0.00000 -0.00009 -0.00009 2.89506 R2 2.07164 -0.00002 0.00000 0.00009 0.00009 2.07173 R3 2.06578 0.00014 0.00000 -0.00044 -0.00044 2.06534 R4 2.06836 -0.00015 0.00000 0.00035 0.00035 2.06871 R5 2.95298 0.00021 0.00000 -0.00267 -0.00267 2.95031 R6 2.07355 0.00040 0.00000 0.00019 0.00019 2.07374 R7 2.07355 -0.00039 0.00000 -0.00022 -0.00022 2.07333 R8 2.89265 -0.00007 0.00000 0.00084 0.00084 2.89349 R9 2.89259 -0.00175 0.00000 0.00023 0.00023 2.89282 R10 3.52203 0.00194 0.00000 -0.00238 -0.00238 3.51965 R11 2.07390 0.00032 0.00000 -0.00042 -0.00042 2.07348 R12 2.06878 -0.00047 0.00000 -0.00014 -0.00014 2.06864 R13 2.06712 0.00007 0.00000 -0.00002 -0.00002 2.06711 R14 2.06773 -0.00026 0.00000 -0.00047 -0.00047 2.06725 R15 2.07463 0.00014 0.00000 0.00007 0.00007 2.07471 R16 2.06735 0.00006 0.00000 0.00026 0.00026 2.06761 A1 1.90825 0.00006 0.00000 0.00094 0.00094 1.90919 A2 1.94769 0.00089 0.00000 -0.00217 -0.00217 1.94552 A3 1.95332 -0.00096 0.00000 0.00194 0.00194 1.95526 A4 1.88821 -0.00027 0.00000 -0.00013 -0.00013 1.88808 A5 1.88504 0.00027 0.00000 -0.00079 -0.00080 1.88425 A6 1.87914 0.00000 0.00000 0.00017 0.00017 1.87931 A7 2.07067 -0.00053 0.00000 -0.00134 -0.00160 2.06907 A8 1.86500 0.00225 0.00000 0.03748 0.03758 1.90258 A9 1.91734 -0.00199 0.00000 -0.03521 -0.03513 1.88221 A10 1.87175 -0.00152 0.00000 -0.00537 -0.00564 1.86611 A11 1.87815 0.00194 0.00000 0.00513 0.00477 1.88292 A12 1.84859 -0.00014 0.00000 0.00050 0.00086 1.84945 A13 1.92837 0.00214 0.00000 0.01381 0.01331 1.94167 A14 1.93371 0.00163 0.00000 -0.00116 -0.00124 1.93248 A15 1.94835 -0.00182 0.00000 -0.00111 -0.00151 1.94685 A16 1.97229 -0.00450 0.00000 -0.04311 -0.04295 1.92934 A17 1.82803 0.00213 0.00000 0.03193 0.03182 1.85985 A18 1.84950 0.00024 0.00000 0.00054 0.00093 1.85042 A19 1.90501 0.00071 0.00000 -0.00043 -0.00043 1.90457 A20 1.94031 -0.00111 0.00000 0.00086 0.00086 1.94117 A21 1.94286 0.00037 0.00000 -0.00051 -0.00051 1.94235 A22 1.88845 0.00015 0.00000 0.00098 0.00097 1.88943 A23 1.89304 -0.00038 0.00000 -0.00015 -0.00015 1.89288 A24 1.89281 0.00027 0.00000 -0.00072 -0.00072 1.89210 A25 1.93844 -0.00083 0.00000 0.00008 0.00008 1.93852 A26 1.90578 0.00019 0.00000 -0.00056 -0.00056 1.90521 A27 1.94335 0.00023 0.00000 -0.00019 -0.00019 1.94316 A28 1.88818 0.00027 0.00000 0.00100 0.00100 1.88918 A29 1.89465 0.00028 0.00000 0.00027 0.00027 1.89492 A30 1.89207 -0.00013 0.00000 -0.00057 -0.00057 1.89150 D1 3.09039 -0.00051 0.00000 0.00482 0.00479 3.09518 D2 0.97461 0.00002 0.00000 -0.01794 -0.01814 0.95647 D3 -1.02311 -0.00003 0.00000 -0.02106 -0.02084 -1.04394 D4 -1.10461 -0.00024 0.00000 0.00391 0.00388 -1.10073 D5 3.06279 0.00029 0.00000 -0.01885 -0.01905 3.04374 D6 1.06507 0.00023 0.00000 -0.02197 -0.02174 1.04333 D7 1.00261 -0.00028 0.00000 0.00396 0.00393 1.00654 D8 -1.11317 0.00025 0.00000 -0.01880 -0.01900 -1.13217 D9 -3.11089 0.00020 0.00000 -0.02192 -0.02169 -3.13259 D10 -1.83260 -0.00224 0.00000 0.00000 0.00000 -1.83260 D11 2.25105 0.00081 0.00000 0.04665 0.04677 2.29782 D12 0.19417 0.00062 0.00000 0.04745 0.04737 0.24154 D13 0.27975 -0.00086 0.00000 0.04459 0.04453 0.32428 D14 -1.91978 0.00219 0.00000 0.09124 0.09130 -1.82849 D15 2.30652 0.00200 0.00000 0.09203 0.09190 2.39842 D16 2.26182 -0.00082 0.00000 0.04502 0.04506 2.30688 D17 0.06229 0.00223 0.00000 0.09167 0.09183 0.15411 D18 -1.99459 0.00203 0.00000 0.09246 0.09243 -1.90216 D19 -1.09080 -0.00001 0.00000 0.00694 0.00710 -1.08370 D20 0.99100 -0.00006 0.00000 0.00840 0.00856 0.99956 D21 3.10333 -0.00023 0.00000 0.00773 0.00789 3.11122 D22 1.08691 0.00044 0.00000 -0.01620 -0.01605 1.07086 D23 -3.11448 0.00039 0.00000 -0.01474 -0.01459 -3.12907 D24 -1.00214 0.00022 0.00000 -0.01541 -0.01526 -1.01741 D25 3.09195 -0.00021 0.00000 -0.01771 -0.01802 3.07393 D26 -1.10944 -0.00027 0.00000 -0.01625 -0.01656 -1.12600 D27 1.00289 -0.00043 0.00000 -0.01692 -0.01723 0.98566 D28 -1.03634 0.00060 0.00000 -0.01734 -0.01717 -1.05352 D29 1.04446 0.00054 0.00000 -0.01642 -0.01625 1.02821 D30 3.13313 0.00065 0.00000 -0.01761 -0.01744 3.11568 D31 3.07204 -0.00011 0.00000 -0.00218 -0.00224 3.06980 D32 -1.13034 -0.00017 0.00000 -0.00126 -0.00132 -1.13166 D33 0.95832 -0.00006 0.00000 -0.00245 -0.00251 0.95581 D34 1.07993 -0.00053 0.00000 -0.01901 -0.01912 1.06080 D35 -3.12245 -0.00059 0.00000 -0.01809 -0.01820 -3.14065 D36 -1.03379 -0.00048 0.00000 -0.01928 -0.01939 -1.05318 Item Value Threshold Converged? Maximum Force 0.003465 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.103632 0.001800 NO RMS Displacement 0.033187 0.001200 NO Predicted change in Energy=-6.304026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995734 -0.027452 1.057378 2 6 0 0.494524 -0.260854 0.789657 3 6 0 1.472105 -0.311552 2.005889 4 6 0 2.297938 0.973769 2.108044 5 1 0 2.912505 1.078893 1.205164 6 1 0 1.652378 1.854221 2.187887 7 1 0 2.961112 0.951665 2.977671 8 1 0 -1.532626 0.027926 0.103132 9 1 0 -1.428661 -0.840575 1.645512 10 1 0 -1.174095 0.906588 1.599738 11 1 0 0.863604 0.522581 0.115680 12 1 0 0.593320 -1.204330 0.238428 13 6 0 2.389478 -1.533510 1.912919 14 1 0 1.809871 -2.461286 1.912668 15 1 0 2.960680 -1.484875 0.976585 16 1 0 3.096719 -1.564704 2.747165 17 17 0 0.552031 -0.480848 3.616413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531998 0.000000 3 C 2.659063 1.561236 0.000000 4 C 3.599252 2.552399 1.531171 0.000000 5 H 4.064501 2.795389 2.156211 1.097240 0.000000 6 H 3.439657 2.787331 2.180870 1.094677 1.776175 7 H 4.505866 3.513071 2.181105 1.093865 1.777732 8 H 1.096314 2.159640 3.572694 4.425778 4.698744 9 H 1.092930 2.183392 2.970552 4.170529 4.766967 10 H 1.094713 2.191675 2.941292 3.509686 4.109218 11 H 2.155567 1.097376 2.153820 2.496076 2.386305 12 H 2.140283 1.097161 2.166388 3.338458 3.395041 13 C 3.802606 2.544056 1.530816 2.516526 2.756650 14 H 3.811363 2.798784 2.178103 3.475052 3.774815 15 H 4.217087 2.759546 2.156852 2.786460 2.574388 16 H 4.686863 3.507603 2.181570 2.736854 3.065991 17 Cl 3.024864 2.835887 1.862521 2.727504 3.717357 6 7 8 9 10 6 H 0.000000 7 H 1.775149 0.000000 8 H 4.222062 5.413867 0.000000 9 H 4.129030 4.925127 1.773144 0.000000 10 H 3.038565 4.358976 1.772123 1.766203 0.000000 11 H 2.586401 3.574163 2.446786 3.074582 2.549922 12 H 3.778456 4.214049 2.460977 2.490102 3.071301 13 C 3.477879 2.763432 4.593072 3.889710 4.330266 14 H 4.327141 3.756038 4.543444 3.631276 4.510493 15 H 3.785297 3.152947 4.820922 4.486524 4.817030 16 H 3.753393 2.530540 5.564011 4.713498 5.065937 17 Cl 2.950253 2.874675 4.116769 2.817267 2.995241 11 12 13 14 15 11 H 0.000000 12 H 1.752239 0.000000 13 C 3.128237 2.477591 0.000000 14 H 3.609439 2.421366 1.093944 0.000000 15 H 3.027997 2.495591 1.097888 1.775948 0.000000 16 H 4.033394 3.562392 1.094134 1.776576 1.777592 17 Cl 3.655007 3.454839 2.717756 2.899490 3.711920 16 17 16 H 0.000000 17 Cl 2.899271 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8754302 2.4489306 1.8873999 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0479555668 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001853 0.021808 -0.001058 Rot= 0.999978 -0.006044 0.002120 -0.001795 Ang= -0.76 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.364156990 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338263 0.002384994 -0.000199960 2 6 -0.001107547 -0.003239268 0.000898349 3 6 0.002384103 0.000054031 -0.001987173 4 6 -0.001804978 0.000822823 0.001474551 5 1 -0.000019890 0.000043515 -0.000018158 6 1 -0.000006795 0.000077842 -0.000052449 7 1 -0.000051633 -0.000006246 0.000011718 8 1 0.000062287 0.000081561 0.000028520 9 1 0.000010122 0.000075552 -0.000029039 10 1 0.000041599 0.000082936 0.000055922 11 1 0.000041750 -0.000121304 -0.000161921 12 1 0.000006421 -0.000136087 0.000065902 13 6 0.000109976 0.000196526 0.000037819 14 1 -0.000018803 -0.000086425 -0.000064361 15 1 -0.000015004 -0.000078318 -0.000009051 16 1 -0.000046270 -0.000006077 -0.000025142 17 17 0.000076397 -0.000146054 -0.000025527 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239268 RMS 0.000820389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002305281 RMS 0.000444527 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 52 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.22D-04 DEPred=-6.30D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.2810D+00 6.9838D-01 Trust test= 9.86D-01 RLast= 2.33D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00368 0.00448 0.01448 0.03554 Eigenvalues --- 0.04441 0.04993 0.05253 0.05308 0.05458 Eigenvalues --- 0.05596 0.05639 0.06953 0.07950 0.08018 Eigenvalues --- 0.11704 0.13068 0.13247 0.13798 0.14089 Eigenvalues --- 0.14962 0.15411 0.15807 0.16319 0.16607 Eigenvalues --- 0.17874 0.18781 0.19849 0.25660 0.28748 Eigenvalues --- 0.29321 0.31047 0.33308 0.33639 0.33767 Eigenvalues --- 0.34016 0.34177 0.34264 0.34380 0.34417 Eigenvalues --- 0.34650 0.34726 0.34785 0.352311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.52461850D-06 EMin= 3.40067303D-03 Quartic linear search produced a step of 0.04181. Iteration 1 RMS(Cart)= 0.00255903 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89506 -0.00006 -0.00000 -0.00015 -0.00016 2.89490 R2 2.07173 -0.00005 0.00000 -0.00014 -0.00013 2.07160 R3 2.06534 -0.00008 -0.00002 -0.00024 -0.00026 2.06508 R4 2.06871 0.00009 0.00001 0.00029 0.00030 2.06901 R5 2.95031 -0.00016 -0.00011 -0.00048 -0.00059 2.94972 R6 2.07374 0.00003 0.00001 -0.00001 -0.00000 2.07374 R7 2.07333 0.00008 -0.00001 0.00032 0.00031 2.07364 R8 2.89349 -0.00013 0.00004 -0.00042 -0.00038 2.89311 R9 2.89282 0.00000 0.00001 0.00046 0.00047 2.89329 R10 3.51965 -0.00005 -0.00010 -0.00141 -0.00151 3.51815 R11 2.07348 0.00001 -0.00002 -0.00003 -0.00005 2.07344 R12 2.06864 0.00006 -0.00001 0.00025 0.00024 2.06888 R13 2.06711 -0.00002 -0.00000 -0.00002 -0.00002 2.06708 R14 2.06725 0.00008 -0.00002 0.00028 0.00026 2.06752 R15 2.07471 -0.00000 0.00000 -0.00004 -0.00004 2.07467 R16 2.06761 -0.00005 0.00001 -0.00013 -0.00012 2.06750 A1 1.90919 -0.00003 0.00004 0.00010 0.00014 1.90933 A2 1.94552 0.00007 -0.00009 0.00026 0.00017 1.94569 A3 1.95526 -0.00010 0.00008 -0.00059 -0.00051 1.95475 A4 1.88808 0.00003 -0.00001 0.00060 0.00060 1.88867 A5 1.88425 0.00002 -0.00003 -0.00031 -0.00035 1.88390 A6 1.87931 0.00001 0.00001 -0.00004 -0.00003 1.87928 A7 2.06907 -0.00011 -0.00007 -0.00062 -0.00070 2.06837 A8 1.90258 -0.00087 0.00157 0.00051 0.00209 1.90467 A9 1.88221 0.00096 -0.00147 0.00022 -0.00125 1.88096 A10 1.86611 0.00013 -0.00024 0.00188 0.00163 1.86774 A11 1.88292 -0.00007 0.00020 -0.00162 -0.00144 1.88148 A12 1.84945 -0.00004 0.00004 -0.00039 -0.00034 1.84911 A13 1.94167 -0.00034 0.00056 -0.00056 -0.00002 1.94165 A14 1.93248 -0.00005 -0.00005 -0.00122 -0.00128 1.93120 A15 1.94685 0.00006 -0.00006 0.00123 0.00115 1.94800 A16 1.92934 0.00106 -0.00180 0.00031 -0.00148 1.92785 A17 1.85985 -0.00068 0.00133 0.00073 0.00206 1.86191 A18 1.85042 -0.00005 0.00004 -0.00039 -0.00033 1.85009 A19 1.90457 0.00003 -0.00002 -0.00003 -0.00005 1.90453 A20 1.94117 0.00005 0.00004 0.00047 0.00050 1.94167 A21 1.94235 -0.00004 -0.00002 -0.00001 -0.00003 1.94232 A22 1.88943 -0.00006 0.00004 -0.00066 -0.00062 1.88881 A23 1.89288 0.00003 -0.00001 0.00032 0.00032 1.89320 A24 1.89210 -0.00000 -0.00003 -0.00011 -0.00014 1.89196 A25 1.93852 0.00003 0.00000 0.00008 0.00009 1.93861 A26 1.90521 0.00007 -0.00002 0.00049 0.00047 1.90568 A27 1.94316 -0.00001 -0.00001 0.00011 0.00010 1.94326 A28 1.88918 -0.00008 0.00004 -0.00083 -0.00079 1.88839 A29 1.89492 -0.00000 0.00001 -0.00006 -0.00005 1.89487 A30 1.89150 -0.00001 -0.00002 0.00017 0.00015 1.89165 D1 3.09518 -0.00049 0.00020 -0.00462 -0.00442 3.09076 D2 0.95647 0.00017 -0.00076 -0.00717 -0.00793 0.94854 D3 -1.04394 0.00015 -0.00087 -0.00709 -0.00795 -1.05189 D4 -1.10073 -0.00043 0.00016 -0.00365 -0.00349 -1.10422 D5 3.04374 0.00023 -0.00080 -0.00619 -0.00700 3.03675 D6 1.04333 0.00022 -0.00091 -0.00611 -0.00701 1.03632 D7 1.00654 -0.00044 0.00016 -0.00393 -0.00376 1.00277 D8 -1.13217 0.00022 -0.00079 -0.00647 -0.00727 -1.13944 D9 -3.13259 0.00021 -0.00091 -0.00639 -0.00728 -3.13987 D10 -1.83260 0.00231 0.00000 0.00000 0.00000 -1.83260 D11 2.29782 0.00121 0.00196 0.00087 0.00283 2.30065 D12 0.24154 0.00126 0.00198 0.00137 0.00335 0.24489 D13 0.32428 0.00116 0.00186 0.00185 0.00371 0.32799 D14 -1.82849 0.00007 0.00382 0.00272 0.00654 -1.82194 D15 2.39842 0.00012 0.00384 0.00322 0.00706 2.40548 D16 2.30688 0.00114 0.00188 0.00155 0.00343 2.31031 D17 0.15411 0.00005 0.00384 0.00242 0.00626 0.16038 D18 -1.90216 0.00010 0.00386 0.00291 0.00678 -1.89539 D19 -1.08370 -0.00033 0.00030 -0.00077 -0.00046 -1.08416 D20 0.99956 -0.00036 0.00036 -0.00132 -0.00095 0.99861 D21 3.11122 -0.00036 0.00033 -0.00114 -0.00080 3.11042 D22 1.07086 0.00012 -0.00067 -0.00251 -0.00317 1.06769 D23 -3.12907 0.00010 -0.00061 -0.00306 -0.00366 -3.13273 D24 -1.01741 0.00010 -0.00064 -0.00288 -0.00351 -1.02092 D25 3.07393 0.00023 -0.00075 -0.00241 -0.00318 3.07075 D26 -1.12600 0.00020 -0.00069 -0.00296 -0.00367 -1.12967 D27 0.98566 0.00020 -0.00072 -0.00279 -0.00352 0.98214 D28 -1.05352 0.00011 -0.00072 0.00131 0.00060 -1.05292 D29 1.02821 0.00007 -0.00068 0.00065 -0.00002 1.02819 D30 3.11568 0.00010 -0.00073 0.00125 0.00053 3.11621 D31 3.06980 -0.00018 -0.00009 0.00267 0.00257 3.07237 D32 -1.13166 -0.00021 -0.00006 0.00201 0.00195 -1.12970 D33 0.95581 -0.00018 -0.00010 0.00261 0.00250 0.95832 D34 1.06080 0.00013 -0.00080 0.00187 0.00107 1.06187 D35 -3.14065 0.00009 -0.00076 0.00121 0.00044 -3.14021 D36 -1.05318 0.00012 -0.00081 0.00181 0.00100 -1.05219 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008900 0.001800 NO RMS Displacement 0.002560 0.001200 NO Predicted change in Energy=-3.282143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995558 -0.026780 1.057555 2 6 0 0.494494 -0.261338 0.790175 3 6 0 1.470957 -0.311069 2.006944 4 6 0 2.297272 0.973780 2.108104 5 1 0 2.912869 1.077182 1.205756 6 1 0 1.652474 1.855172 2.185461 7 1 0 2.959198 0.952714 2.978694 8 1 0 -1.531782 0.032388 0.103241 9 1 0 -1.429903 -0.840536 1.643508 10 1 0 -1.172577 0.906333 1.602268 11 1 0 0.865311 0.518114 0.112544 12 1 0 0.591702 -1.207604 0.243138 13 6 0 2.389738 -1.532158 1.912361 14 1 0 1.811052 -2.460670 1.910100 15 1 0 2.961229 -1.482071 0.976303 16 1 0 3.096543 -1.564186 2.746864 17 17 0 0.552130 -0.483615 3.616911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531915 0.000000 3 C 2.658168 1.560923 0.000000 4 C 3.598264 2.551953 1.530970 0.000000 5 H 4.064049 2.795152 2.155981 1.097216 0.000000 6 H 3.438893 2.786997 2.181151 1.094806 1.775862 7 H 4.504472 3.512591 2.180895 1.093853 1.777905 8 H 1.096244 2.159617 3.571903 4.423499 4.697026 9 H 1.092792 2.183335 2.971095 4.171262 4.767487 10 H 1.094874 2.191364 2.938385 3.507175 4.108197 11 H 2.157033 1.097376 2.154786 2.498080 2.387501 12 H 2.139396 1.097324 2.165151 3.338489 3.396277 13 C 3.802248 2.542880 1.531066 2.515271 2.753472 14 H 3.811524 2.797253 2.178492 3.474344 3.771803 15 H 4.216709 2.758553 2.157400 2.784424 2.569973 16 H 4.686435 3.506666 2.181814 2.736444 3.063589 17 Cl 3.025614 2.836048 1.861722 2.728740 3.717909 6 7 8 9 10 6 H 0.000000 7 H 1.775155 0.000000 8 H 4.218727 5.411480 0.000000 9 H 4.130569 4.925715 1.773358 0.000000 10 H 3.036663 4.355257 1.771973 1.766202 0.000000 11 H 2.589273 3.576038 2.445827 3.075352 2.554013 12 H 3.778684 4.213701 2.462993 2.486496 3.070610 13 C 3.477376 2.763319 4.593369 3.891051 4.328105 14 H 4.327524 3.756504 4.544735 3.633138 4.509271 15 H 3.783133 3.152420 4.821096 4.487624 4.815045 16 H 3.754001 2.531283 5.564098 4.714846 5.063493 17 Cl 2.954612 2.874776 4.117623 2.819603 2.994221 11 12 13 14 15 11 H 0.000000 12 H 1.752147 0.000000 13 C 3.125193 2.474789 0.000000 14 H 3.605383 2.415731 1.094084 0.000000 15 H 3.023192 2.495500 1.097869 1.775539 0.000000 16 H 4.031627 3.559498 1.094072 1.776610 1.777622 17 Cl 3.658160 3.450808 2.716936 2.899455 3.711265 16 17 16 H 0.000000 17 Cl 2.898044 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8755429 2.4497370 1.8873625 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0717225129 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000468 0.001041 0.000895 Rot= 1.000000 -0.000331 -0.000015 -0.000146 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364160302 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404812 0.002866101 -0.000224176 2 6 -0.001314497 -0.003853818 0.000917819 3 6 0.002865958 -0.000159366 -0.002336115 4 6 -0.001945781 0.001103271 0.001634995 5 1 -0.000009279 0.000008808 -0.000001878 6 1 -0.000002800 0.000016872 -0.000010219 7 1 -0.000015665 0.000002183 -0.000002718 8 1 0.000009470 0.000016011 0.000008333 9 1 0.000006276 0.000011143 0.000003292 10 1 0.000001478 0.000019483 0.000011076 11 1 -0.000001769 -0.000012765 0.000002665 12 1 -0.000001622 -0.000008341 -0.000016698 13 6 0.000028181 0.000023324 0.000043697 14 1 -0.000000223 -0.000010610 -0.000000866 15 1 -0.000006842 -0.000013098 -0.000007607 16 1 -0.000005472 0.000000625 -0.000002474 17 17 -0.000012225 -0.000009821 -0.000019127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853818 RMS 0.000962336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002509323 RMS 0.000480100 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 52 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-06 DEPred=-3.28D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 1.2810D+00 8.0405D-02 Trust test= 1.01D+00 RLast= 2.68D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00325 0.00375 0.00448 0.01515 0.03556 Eigenvalues --- 0.04445 0.04992 0.05239 0.05289 0.05453 Eigenvalues --- 0.05542 0.05638 0.06919 0.07951 0.08016 Eigenvalues --- 0.11813 0.13066 0.13246 0.13807 0.14082 Eigenvalues --- 0.14970 0.15377 0.15809 0.16289 0.16583 Eigenvalues --- 0.17879 0.18842 0.19823 0.25751 0.28773 Eigenvalues --- 0.29300 0.31068 0.33123 0.33635 0.33766 Eigenvalues --- 0.34010 0.34178 0.34255 0.34328 0.34402 Eigenvalues --- 0.34632 0.34724 0.34752 0.349881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.31914050D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04516 -0.04516 Iteration 1 RMS(Cart)= 0.00048354 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89490 0.00000 -0.00001 0.00003 0.00002 2.89492 R2 2.07160 -0.00001 -0.00001 -0.00003 -0.00003 2.07157 R3 2.06508 -0.00001 -0.00001 -0.00002 -0.00003 2.06505 R4 2.06901 0.00002 0.00001 0.00005 0.00006 2.06907 R5 2.94972 -0.00002 -0.00003 -0.00006 -0.00008 2.94963 R6 2.07374 -0.00001 -0.00000 -0.00004 -0.00004 2.07370 R7 2.07364 0.00001 0.00001 0.00005 0.00006 2.07370 R8 2.89311 -0.00001 -0.00002 -0.00002 -0.00003 2.89308 R9 2.89329 0.00001 0.00002 -0.00001 0.00001 2.89331 R10 3.51815 -0.00001 -0.00007 0.00011 0.00004 3.51819 R11 2.07344 -0.00000 -0.00000 0.00000 -0.00000 2.07344 R12 2.06888 0.00001 0.00001 0.00003 0.00004 2.06893 R13 2.06708 -0.00001 -0.00000 -0.00004 -0.00004 2.06705 R14 2.06752 0.00001 0.00001 0.00002 0.00003 2.06755 R15 2.07467 0.00000 -0.00000 0.00001 0.00001 2.07468 R16 2.06750 -0.00001 -0.00001 -0.00002 -0.00002 2.06747 A1 1.90933 0.00000 0.00001 0.00000 0.00001 1.90933 A2 1.94569 0.00000 0.00001 0.00004 0.00005 1.94574 A3 1.95475 -0.00001 -0.00002 -0.00009 -0.00011 1.95464 A4 1.88867 0.00001 0.00003 0.00013 0.00016 1.88883 A5 1.88390 -0.00000 -0.00002 -0.00007 -0.00008 1.88382 A6 1.87928 0.00000 -0.00000 -0.00002 -0.00002 1.87926 A7 2.06837 -0.00004 -0.00003 -0.00007 -0.00010 2.06827 A8 1.90467 -0.00096 0.00009 -0.00003 0.00006 1.90473 A9 1.88096 0.00098 -0.00006 0.00003 -0.00002 1.88094 A10 1.86774 0.00004 0.00007 -0.00006 0.00001 1.86775 A11 1.88148 -0.00001 -0.00006 0.00018 0.00011 1.88160 A12 1.84911 -0.00002 -0.00002 -0.00005 -0.00007 1.84904 A13 1.94165 -0.00035 -0.00000 0.00001 0.00001 1.94165 A14 1.93120 0.00002 -0.00006 0.00035 0.00029 1.93149 A15 1.94800 -0.00001 0.00005 -0.00021 -0.00016 1.94784 A16 1.92785 0.00113 -0.00007 0.00000 -0.00007 1.92779 A17 1.86191 -0.00078 0.00009 -0.00003 0.00007 1.86198 A18 1.85009 0.00001 -0.00002 -0.00014 -0.00016 1.84993 A19 1.90453 0.00000 -0.00000 0.00002 0.00002 1.90454 A20 1.94167 0.00001 0.00002 0.00003 0.00005 1.94172 A21 1.94232 -0.00001 -0.00000 -0.00000 -0.00000 1.94232 A22 1.88881 -0.00001 -0.00003 -0.00012 -0.00015 1.88866 A23 1.89320 0.00001 0.00001 0.00008 0.00009 1.89329 A24 1.89196 -0.00000 -0.00001 -0.00000 -0.00001 1.89195 A25 1.93861 0.00000 0.00000 0.00001 0.00002 1.93862 A26 1.90568 0.00001 0.00002 0.00006 0.00008 1.90576 A27 1.94326 -0.00000 0.00000 -0.00004 -0.00003 1.94322 A28 1.88839 -0.00001 -0.00004 -0.00008 -0.00012 1.88827 A29 1.89487 -0.00000 -0.00000 -0.00002 -0.00002 1.89485 A30 1.89165 0.00000 0.00001 0.00007 0.00008 1.89173 D1 3.09076 -0.00054 -0.00020 -0.00051 -0.00071 3.09004 D2 0.94854 0.00026 -0.00036 -0.00035 -0.00071 0.94783 D3 -1.05189 0.00025 -0.00036 -0.00029 -0.00065 -1.05254 D4 -1.10422 -0.00053 -0.00016 -0.00032 -0.00048 -1.10470 D5 3.03675 0.00027 -0.00032 -0.00016 -0.00048 3.03627 D6 1.03632 0.00027 -0.00032 -0.00010 -0.00042 1.03590 D7 1.00277 -0.00053 -0.00017 -0.00038 -0.00055 1.00223 D8 -1.13944 0.00027 -0.00033 -0.00021 -0.00054 -1.13999 D9 -3.13987 0.00026 -0.00033 -0.00015 -0.00048 -3.14035 D10 -1.83260 0.00251 0.00000 0.00000 0.00000 -1.83260 D11 2.30065 0.00129 0.00013 -0.00025 -0.00012 2.30053 D12 0.24489 0.00128 0.00015 -0.00017 -0.00002 0.24487 D13 0.32799 0.00122 0.00017 -0.00014 0.00003 0.32802 D14 -1.82194 0.00001 0.00030 -0.00039 -0.00010 -1.82204 D15 2.40548 -0.00001 0.00032 -0.00031 0.00001 2.40549 D16 2.31031 0.00122 0.00015 -0.00015 0.00001 2.31032 D17 0.16038 0.00001 0.00028 -0.00040 -0.00012 0.16026 D18 -1.89539 -0.00001 0.00031 -0.00032 -0.00001 -1.89540 D19 -1.08416 -0.00043 -0.00002 -0.00060 -0.00062 -1.08479 D20 0.99861 -0.00044 -0.00004 -0.00072 -0.00077 0.99784 D21 3.11042 -0.00044 -0.00004 -0.00071 -0.00075 3.10967 D22 1.06769 0.00015 -0.00014 -0.00015 -0.00029 1.06739 D23 -3.13273 0.00014 -0.00017 -0.00027 -0.00044 -3.13317 D24 -1.02092 0.00014 -0.00016 -0.00026 -0.00042 -1.02134 D25 3.07075 0.00029 -0.00014 -0.00033 -0.00048 3.07027 D26 -1.12967 0.00029 -0.00017 -0.00045 -0.00062 -1.13029 D27 0.98214 0.00029 -0.00016 -0.00044 -0.00060 0.98154 D28 -1.05292 0.00012 0.00003 -0.00075 -0.00072 -1.05364 D29 1.02819 0.00011 -0.00000 -0.00081 -0.00081 1.02738 D30 3.11621 0.00012 0.00002 -0.00071 -0.00068 3.11553 D31 3.07237 -0.00024 0.00012 -0.00100 -0.00089 3.07148 D32 -1.12970 -0.00024 0.00009 -0.00106 -0.00097 -1.13068 D33 0.95832 -0.00024 0.00011 -0.00096 -0.00085 0.95747 D34 1.06187 0.00012 0.00005 -0.00089 -0.00085 1.06102 D35 -3.14021 0.00011 0.00002 -0.00095 -0.00093 -3.14114 D36 -1.05219 0.00012 0.00004 -0.00085 -0.00081 -1.05299 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-7.140856D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5609 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5311 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8617 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.3963 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4797 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.999 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.213 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.9396 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6747 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5088 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.1294 -DE/DX = -0.001 ! ! A9 A(1,2,12) 107.771 -DE/DX = 0.001 ! ! A10 A(3,2,11) 107.0135 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.8011 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.9464 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2482 -DE/DX = -0.0004 ! ! A14 A(2,3,13) 110.6497 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.612 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.4579 -DE/DX = 0.0011 ! ! A17 A(4,3,17) 106.6795 -DE/DX = -0.0008 ! ! A18 A(13,3,17) 106.0021 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1212 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2495 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2868 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2207 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4722 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4012 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0739 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.1875 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3403 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1969 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5682 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3837 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.0872 -DE/DX = -0.0005 ! ! D2 D(8,1,2,11) 54.3471 -DE/DX = 0.0003 ! ! D3 D(8,1,2,12) -60.2689 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -63.2671 -DE/DX = -0.0005 ! ! D5 D(9,1,2,11) 173.9928 -DE/DX = 0.0003 ! ! D6 D(9,1,2,12) 59.3768 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 57.4548 -DE/DX = -0.0005 ! ! D8 D(10,1,2,11) -65.2853 -DE/DX = 0.0003 ! ! D9 D(10,1,2,12) -179.9014 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -105.0001 -DE/DX = 0.0025 ! ! D11 D(1,2,3,13) 131.8178 -DE/DX = 0.0013 ! ! D12 D(1,2,3,17) 14.0312 -DE/DX = 0.0013 ! ! D13 D(11,2,3,4) 18.7924 -DE/DX = 0.0012 ! ! D14 D(11,2,3,13) -104.3897 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 137.8237 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 132.3711 -DE/DX = 0.0012 ! ! D17 D(12,2,3,13) 9.189 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -108.5976 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.118 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) 57.2159 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 178.2137 -DE/DX = -0.0004 ! ! D22 D(13,3,4,5) 61.1739 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) -179.4923 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -58.4945 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) 175.9408 -DE/DX = 0.0003 ! ! D26 D(17,3,4,6) -64.7253 -DE/DX = 0.0003 ! ! D27 D(17,3,4,7) 56.2725 -DE/DX = 0.0003 ! ! D28 D(2,3,13,14) -60.3276 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 58.9112 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) 178.5459 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 176.034 -DE/DX = -0.0002 ! ! D32 D(4,3,13,15) -64.7273 -DE/DX = -0.0002 ! ! D33 D(4,3,13,16) 54.9074 -DE/DX = -0.0002 ! ! D34 D(17,3,13,14) 60.8407 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) -179.9206 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -60.2858 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01236678 RMS(Int)= 0.00786891 Iteration 2 RMS(Cart)= 0.00009946 RMS(Int)= 0.00786870 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00786870 Iteration 1 RMS(Cart)= 0.00827665 RMS(Int)= 0.00524600 Iteration 2 RMS(Cart)= 0.00553447 RMS(Int)= 0.00579869 Iteration 3 RMS(Cart)= 0.00369746 RMS(Int)= 0.00667029 Iteration 4 RMS(Cart)= 0.00246875 RMS(Int)= 0.00740028 Iteration 5 RMS(Cart)= 0.00164773 RMS(Int)= 0.00793469 Iteration 6 RMS(Cart)= 0.00109947 RMS(Int)= 0.00830801 Iteration 7 RMS(Cart)= 0.00073351 RMS(Int)= 0.00856347 Iteration 8 RMS(Cart)= 0.00048931 RMS(Int)= 0.00873647 Iteration 9 RMS(Cart)= 0.00032638 RMS(Int)= 0.00885294 Iteration 10 RMS(Cart)= 0.00021770 RMS(Int)= 0.00893109 Iteration 11 RMS(Cart)= 0.00014520 RMS(Int)= 0.00898341 Iteration 12 RMS(Cart)= 0.00009684 RMS(Int)= 0.00901839 Iteration 13 RMS(Cart)= 0.00006459 RMS(Int)= 0.00904176 Iteration 14 RMS(Cart)= 0.00004308 RMS(Int)= 0.00905736 Iteration 15 RMS(Cart)= 0.00002873 RMS(Int)= 0.00906777 Iteration 16 RMS(Cart)= 0.00001916 RMS(Int)= 0.00907472 Iteration 17 RMS(Cart)= 0.00001278 RMS(Int)= 0.00907936 Iteration 18 RMS(Cart)= 0.00000852 RMS(Int)= 0.00908245 Iteration 19 RMS(Cart)= 0.00000568 RMS(Int)= 0.00908451 Iteration 20 RMS(Cart)= 0.00000379 RMS(Int)= 0.00908589 Iteration 21 RMS(Cart)= 0.00000253 RMS(Int)= 0.00908680 Iteration 22 RMS(Cart)= 0.00000169 RMS(Int)= 0.00908742 Iteration 23 RMS(Cart)= 0.00000112 RMS(Int)= 0.00908782 Iteration 24 RMS(Cart)= 0.00000075 RMS(Int)= 0.00908810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978037 0.001609 1.060713 2 6 0 0.501158 -0.291783 0.790493 3 6 0 1.485600 -0.333469 2.001068 4 6 0 2.259015 0.983356 2.110433 5 1 0 2.872250 1.115897 1.210247 6 1 0 1.578851 1.837683 2.190007 7 1 0 2.918993 0.985006 2.982753 8 1 0 -1.516359 0.066095 0.107944 9 1 0 -1.439219 -0.786528 1.661089 10 1 0 -1.117847 0.948934 1.591753 11 1 0 0.865675 0.484118 0.105435 12 1 0 0.596913 -1.241371 0.248914 13 6 0 2.405116 -1.553994 1.906247 14 1 0 1.827301 -2.483065 1.909265 15 1 0 2.972531 -1.506331 0.967579 16 1 0 3.115463 -1.582838 2.737839 17 17 0 0.577742 -0.497665 3.618150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532030 0.000000 3 C 2.658205 1.560883 0.000000 4 C 3.541786 2.541316 1.531065 0.000000 5 H 4.011073 2.789235 2.156120 1.097250 0.000000 6 H 3.344271 2.766711 2.181351 1.094910 1.775890 7 H 4.455127 3.504586 2.180985 1.093854 1.777947 8 H 1.096229 2.159704 3.571460 4.370901 4.645109 9 H 1.092840 2.183522 2.979163 4.124480 4.734051 10 H 1.094977 2.191478 2.930876 3.416637 4.011769 11 H 2.131817 1.097361 2.155500 2.492118 2.376152 12 H 2.164367 1.097358 2.164277 3.343239 3.414385 13 C 3.818449 2.542270 1.531072 2.549742 2.798382 14 H 3.842339 2.794999 2.178520 3.498988 3.812226 15 H 4.229604 2.759379 2.157468 2.830859 2.635341 16 H 4.698932 3.506219 2.181790 2.777138 3.110604 17 Cl 3.034832 2.836176 1.861752 2.700613 3.696801 6 7 8 9 10 6 H 0.000000 7 H 1.775242 0.000000 8 H 4.129629 5.364818 0.000000 9 H 4.034226 4.886629 1.773464 0.000000 10 H 2.901717 4.269925 1.771978 1.766329 0.000000 11 H 2.585769 3.570149 2.418436 3.057308 2.521815 12 H 3.769962 4.221692 2.489027 2.519316 3.088860 13 C 3.502385 2.805255 4.608313 3.927851 4.332993 14 H 4.336981 3.791000 4.574170 3.689171 4.533578 15 H 3.823493 3.204770 4.833387 4.523562 4.811353 16 H 3.789625 2.586968 5.575760 4.747486 5.064020 17 Cl 2.914731 2.843149 4.126091 2.825183 3.012301 11 12 13 14 15 11 H 0.000000 12 H 1.752179 0.000000 13 C 3.125173 2.472667 0.000000 14 H 3.603152 2.410897 1.094099 0.000000 15 H 3.023909 2.496046 1.097875 1.775481 0.000000 16 H 4.032791 3.557308 1.094061 1.776599 1.777669 17 Cl 3.658684 3.450393 2.717671 2.902326 3.711866 16 17 16 H 0.000000 17 Cl 2.896993 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8804320 2.4409175 1.9022057 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2611595597 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.002228 -0.004786 0.007046 Rot= 0.999998 -0.001303 -0.001616 -0.000555 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364309921 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048112 -0.001055585 0.000208206 2 6 -0.000670540 -0.000197230 0.000362111 3 6 -0.001959144 0.002765121 -0.001330273 4 6 0.002477949 -0.001518926 -0.000127576 5 1 0.000399053 0.000334051 -0.000082064 6 1 -0.000215561 -0.000761860 -0.000078568 7 1 0.000127487 0.000155287 -0.000023714 8 1 -0.000003593 0.000042490 0.000047582 9 1 -0.000488624 0.000137901 0.000117684 10 1 0.000543690 -0.000059276 -0.000044644 11 1 0.002713390 -0.001016343 -0.000407595 12 1 -0.002855449 -0.000033745 0.000350226 13 6 0.001852905 0.003075806 0.000136946 14 1 -0.000313922 0.000499037 0.000057169 15 1 0.000136806 -0.000008507 -0.000080504 16 1 0.000121195 -0.000007040 -0.000031602 17 17 -0.001817527 -0.002351183 0.000926616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075806 RMS 0.001127716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004104505 RMS 0.001008849 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00325 0.00375 0.00448 0.01513 0.03560 Eigenvalues --- 0.04417 0.04990 0.05237 0.05288 0.05452 Eigenvalues --- 0.05543 0.05635 0.06981 0.07920 0.08016 Eigenvalues --- 0.11791 0.13074 0.13246 0.13795 0.14076 Eigenvalues --- 0.14969 0.15379 0.15798 0.16290 0.16589 Eigenvalues --- 0.17872 0.18845 0.19854 0.25669 0.28774 Eigenvalues --- 0.29300 0.31067 0.33150 0.33629 0.33767 Eigenvalues --- 0.34010 0.34177 0.34256 0.34328 0.34403 Eigenvalues --- 0.34631 0.34727 0.34751 0.349911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16984076D-03 EMin= 3.25051922D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03211093 RMS(Int)= 0.00061651 Iteration 2 RMS(Cart)= 0.00067001 RMS(Int)= 0.00014473 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014473 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89512 -0.00012 0.00000 -0.00028 -0.00028 2.89484 R2 2.07157 -0.00004 0.00000 -0.00037 -0.00037 2.07120 R3 2.06517 0.00017 0.00000 -0.00087 -0.00087 2.06430 R4 2.06921 -0.00014 0.00000 0.00107 0.00107 2.07028 R5 2.94964 -0.00004 0.00000 -0.00433 -0.00433 2.94531 R6 2.07371 0.00044 0.00000 0.00004 0.00004 2.07375 R7 2.07371 -0.00039 0.00000 0.00053 0.00053 2.07423 R8 2.89329 -0.00015 0.00000 -0.00017 -0.00017 2.89313 R9 2.89331 -0.00176 0.00000 0.00012 0.00012 2.89343 R10 3.51820 0.00190 0.00000 -0.00175 -0.00175 3.51646 R11 2.07350 0.00033 0.00000 -0.00036 -0.00036 2.07314 R12 2.06908 -0.00047 0.00000 0.00035 0.00035 2.06943 R13 2.06708 0.00006 0.00000 -0.00038 -0.00038 2.06670 R14 2.06755 -0.00026 0.00000 0.00006 0.00006 2.06760 R15 2.07468 0.00014 0.00000 0.00015 0.00015 2.07484 R16 2.06748 0.00005 0.00000 -0.00011 -0.00011 2.06737 A1 1.90932 0.00007 0.00000 0.00106 0.00106 1.91038 A2 1.94576 0.00088 0.00000 -0.00115 -0.00115 1.94461 A3 1.95466 -0.00096 0.00000 0.00009 0.00009 1.95475 A4 1.88880 -0.00027 0.00000 0.00183 0.00183 1.89063 A5 1.88380 0.00027 0.00000 -0.00177 -0.00177 1.88203 A6 1.87928 0.00000 0.00000 -0.00004 -0.00004 1.87925 A7 2.06834 -0.00081 0.00000 -0.00351 -0.00377 2.06457 A8 1.87070 0.00201 0.00000 0.03761 0.03773 1.90842 A9 1.91454 -0.00157 0.00000 -0.03371 -0.03366 1.88088 A10 1.86874 -0.00144 0.00000 -0.00459 -0.00482 1.86392 A11 1.88034 0.00201 0.00000 0.00552 0.00515 1.88548 A12 1.84914 -0.00016 0.00000 -0.00002 0.00032 1.84946 A13 1.92946 0.00196 0.00000 0.01306 0.01265 1.94211 A14 1.93054 0.00171 0.00000 0.00137 0.00131 1.93185 A15 1.94814 -0.00193 0.00000 -0.00275 -0.00312 1.94501 A16 1.96781 -0.00410 0.00000 -0.04249 -0.04234 1.92548 A17 1.83396 0.00187 0.00000 0.03195 0.03185 1.86581 A18 1.85079 0.00031 0.00000 -0.00068 -0.00031 1.85047 A19 1.90457 0.00071 0.00000 -0.00007 -0.00007 1.90449 A20 1.94172 -0.00111 0.00000 0.00137 0.00137 1.94309 A21 1.94233 0.00035 0.00000 -0.00055 -0.00055 1.94178 A22 1.88868 0.00015 0.00000 -0.00070 -0.00070 1.88797 A23 1.89322 -0.00037 0.00000 0.00076 0.00076 1.89398 A24 1.89196 0.00028 0.00000 -0.00081 -0.00081 1.89115 A25 1.93862 -0.00082 0.00000 0.00016 0.00016 1.93878 A26 1.90576 0.00018 0.00000 0.00046 0.00046 1.90622 A27 1.94322 0.00022 0.00000 -0.00032 -0.00032 1.94290 A28 1.88827 0.00027 0.00000 -0.00074 -0.00074 1.88753 A29 1.89485 0.00028 0.00000 0.00008 0.00008 1.89493 A30 1.89173 -0.00012 0.00000 0.00035 0.00035 1.89208 D1 3.07167 -0.00069 0.00000 0.00011 0.00007 3.07174 D2 0.95683 0.00014 0.00000 -0.02226 -0.02244 0.93438 D3 -1.04319 0.00004 0.00000 -0.02538 -0.02515 -1.06834 D4 -1.12310 -0.00042 0.00000 0.00236 0.00232 -1.12079 D5 3.04524 0.00041 0.00000 -0.02002 -0.02020 3.02504 D6 1.04522 0.00031 0.00000 -0.02313 -0.02290 1.02232 D7 0.98388 -0.00046 0.00000 0.00157 0.00152 0.98541 D8 -1.13096 0.00036 0.00000 -0.02081 -0.02099 -1.15195 D9 -3.13098 0.00027 0.00000 -0.02392 -0.02370 3.12851 D10 -1.74533 -0.00138 0.00000 0.00000 0.00000 -1.74533 D11 2.34564 0.00126 0.00000 0.04445 0.04454 2.39019 D12 0.28934 0.00099 0.00000 0.04616 0.04607 0.33541 D13 0.37051 -0.00045 0.00000 0.04383 0.04379 0.41430 D14 -1.82170 0.00219 0.00000 0.08829 0.08834 -1.73337 D15 2.40518 0.00192 0.00000 0.09000 0.08986 2.49504 D16 2.35280 -0.00037 0.00000 0.04421 0.04426 2.39706 D17 0.16059 0.00226 0.00000 0.08866 0.08881 0.24940 D18 -1.89571 0.00199 0.00000 0.09037 0.09033 -1.80538 D19 -1.09908 -0.00021 0.00000 0.00323 0.00339 -1.09569 D20 0.98359 -0.00026 0.00000 0.00315 0.00331 0.98690 D21 3.09544 -0.00042 0.00000 0.00268 0.00283 3.09828 D22 1.07197 0.00049 0.00000 -0.01649 -0.01634 1.05562 D23 -3.12855 0.00044 0.00000 -0.01657 -0.01642 3.13821 D24 -1.01670 0.00027 0.00000 -0.01704 -0.01690 -1.03359 D25 3.07985 -0.00006 0.00000 -0.01946 -0.01976 3.06008 D26 -1.12067 -0.00011 0.00000 -0.01953 -0.01984 -1.14051 D27 0.99118 -0.00028 0.00000 -0.02001 -0.02032 0.97087 D28 -1.04963 0.00066 0.00000 -0.01569 -0.01555 -1.06517 D29 1.03140 0.00060 0.00000 -0.01621 -0.01607 1.01532 D30 3.11954 0.00072 0.00000 -0.01568 -0.01554 3.10401 D31 3.06310 -0.00017 0.00000 -0.00235 -0.00237 3.06074 D32 -1.13906 -0.00023 0.00000 -0.00288 -0.00290 -1.14196 D33 0.94909 -0.00012 0.00000 -0.00234 -0.00236 0.94673 D34 1.06539 -0.00052 0.00000 -0.01865 -0.01877 1.04661 D35 -3.13678 -0.00058 0.00000 -0.01918 -0.01930 3.12711 D36 -1.04863 -0.00047 0.00000 -0.01865 -0.01877 -1.06739 Item Value Threshold Converged? Maximum Force 0.003471 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.103618 0.001800 NO RMS Displacement 0.032129 0.001200 NO Predicted change in Energy=-6.154482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985518 0.014428 1.057430 2 6 0 0.490727 -0.297302 0.792493 3 6 0 1.467652 -0.332658 2.006400 4 6 0 2.262529 0.971040 2.117906 5 1 0 2.883681 1.090948 1.221620 6 1 0 1.597534 1.838022 2.191085 7 1 0 2.915973 0.963223 2.994846 8 1 0 -1.523144 0.072723 0.104096 9 1 0 -1.453394 -0.760595 1.668758 10 1 0 -1.116434 0.970845 1.575450 11 1 0 0.894835 0.434399 0.081470 12 1 0 0.542081 -1.270064 0.286624 13 6 0 2.418710 -1.527933 1.900669 14 1 0 1.865919 -2.472144 1.902627 15 1 0 2.979097 -1.461694 0.958816 16 1 0 3.134198 -1.541354 2.728161 17 17 0 0.550704 -0.546228 3.611479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531884 0.000000 3 C 2.653122 1.558590 0.000000 4 C 3.548172 2.550430 1.530977 0.000000 5 H 4.019522 2.799575 2.155846 1.097059 0.000000 6 H 3.358992 2.782210 2.182390 1.095094 1.775431 7 H 4.458186 3.510143 2.180359 1.093651 1.778114 8 H 1.096032 2.160205 3.567626 4.381065 4.658943 9 H 1.092378 2.182221 2.971471 4.124121 4.736915 10 H 1.095544 2.191845 2.926147 3.422228 4.017529 11 H 2.159769 1.097380 2.149849 2.511104 2.384639 12 H 2.139538 1.097636 2.166343 3.366910 3.454227 13 C 3.831279 2.541579 1.531135 2.513254 2.745149 14 H 3.876608 2.802407 2.178712 3.472629 3.767656 15 H 4.231647 2.752355 2.157921 2.788397 2.567909 16 H 4.709974 3.504627 2.181573 2.728431 3.043261 17 Cl 3.032734 2.830590 1.860828 2.731886 3.719483 6 7 8 9 10 6 H 0.000000 7 H 1.774707 0.000000 8 H 4.148546 5.371703 0.000000 9 H 4.041509 4.880720 1.774105 0.000000 10 H 2.914897 4.274932 1.771135 1.766389 0.000000 11 H 2.629528 3.585026 2.444984 3.075983 2.562216 12 H 3.794885 4.237617 2.470131 2.480277 3.071387 13 C 3.476826 2.765927 4.618223 3.954210 4.341301 14 H 4.328137 3.754637 4.603999 3.741916 4.566798 15 H 3.783561 3.166959 4.832718 4.543406 4.803213 16 H 3.750995 2.528170 5.584066 4.772622 5.070281 17 Cl 2.966146 2.872834 4.121368 2.799379 3.037478 11 12 13 14 15 11 H 0.000000 12 H 1.752632 0.000000 13 C 3.079355 2.488649 0.000000 14 H 3.564773 2.410188 1.094128 0.000000 15 H 2.951111 2.535274 1.097957 1.775093 0.000000 16 H 3.990403 3.571242 1.094004 1.776628 1.777915 17 Cl 3.679812 3.402744 2.716627 2.891213 3.711037 16 17 16 H 0.000000 17 Cl 2.906022 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8790150 2.4511334 1.8891405 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.1819411527 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000804 0.021625 -0.003469 Rot= 0.999977 -0.006172 0.002285 -0.001819 Ang= -0.78 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.364913838 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000785716 0.003874829 -0.000363524 2 6 -0.001715140 -0.004875222 0.001313994 3 6 0.003375006 -0.000015474 -0.002637872 4 6 -0.002542935 0.001536512 0.001891143 5 1 0.000058439 -0.000049588 0.000007222 6 1 0.000022791 -0.000107170 0.000042743 7 1 0.000098640 0.000003326 0.000032849 8 1 -0.000090198 -0.000085387 -0.000051915 9 1 -0.000069245 -0.000076142 -0.000043998 10 1 0.000013826 -0.000131885 -0.000041316 11 1 0.000078519 -0.000004751 -0.000125284 12 1 0.000027356 0.000006010 0.000211462 13 6 -0.000180254 -0.000142677 -0.000358315 14 1 0.000012252 0.000063404 0.000016035 15 1 0.000051590 0.000068328 0.000056854 16 1 0.000041452 0.000012150 0.000006947 17 17 0.000032185 -0.000076261 0.000042975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004875222 RMS 0.001215163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003074092 RMS 0.000593868 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.04D-04 DEPred=-6.15D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.2810D+00 6.8747D-01 Trust test= 9.81D-01 RLast= 2.29D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00375 0.00448 0.01498 0.03558 Eigenvalues --- 0.04444 0.04990 0.05235 0.05290 0.05452 Eigenvalues --- 0.05549 0.05635 0.06899 0.07946 0.08034 Eigenvalues --- 0.11952 0.13065 0.13244 0.13801 0.14110 Eigenvalues --- 0.14954 0.15373 0.15799 0.16295 0.16597 Eigenvalues --- 0.17851 0.18930 0.19773 0.25954 0.28769 Eigenvalues --- 0.29274 0.31055 0.33143 0.33628 0.33766 Eigenvalues --- 0.34009 0.34171 0.34253 0.34337 0.34399 Eigenvalues --- 0.34632 0.34709 0.34750 0.350141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.47507794D-06 EMin= 3.29169456D-03 Quartic linear search produced a step of 0.03201. Iteration 1 RMS(Cart)= 0.00294313 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89484 0.00003 -0.00001 0.00002 0.00001 2.89485 R2 2.07120 0.00008 -0.00001 0.00024 0.00023 2.07143 R3 2.06430 0.00006 -0.00003 0.00019 0.00016 2.06446 R4 2.07028 -0.00014 0.00003 -0.00034 -0.00030 2.06997 R5 2.94531 -0.00012 -0.00014 -0.00008 -0.00022 2.94509 R6 2.07375 0.00011 0.00000 0.00027 0.00027 2.07402 R7 2.07423 -0.00010 0.00002 -0.00035 -0.00034 2.07390 R8 2.89313 0.00009 -0.00001 0.00030 0.00030 2.89342 R9 2.89343 -0.00003 0.00000 0.00048 0.00048 2.89391 R10 3.51646 0.00003 -0.00006 -0.00157 -0.00163 3.51483 R11 2.07314 0.00002 -0.00001 -0.00004 -0.00005 2.07309 R12 2.06943 -0.00010 0.00001 -0.00023 -0.00022 2.06921 R13 2.06670 0.00009 -0.00001 0.00030 0.00029 2.06699 R14 2.06760 -0.00006 0.00000 -0.00016 -0.00016 2.06745 R15 2.07484 -0.00002 0.00000 -0.00011 -0.00010 2.07474 R16 2.06737 0.00003 -0.00000 0.00016 0.00016 2.06753 A1 1.91038 0.00004 0.00003 0.00041 0.00044 1.91082 A2 1.94461 0.00001 -0.00004 -0.00041 -0.00045 1.94416 A3 1.95475 0.00002 0.00000 0.00052 0.00053 1.95527 A4 1.89063 -0.00008 0.00006 -0.00113 -0.00107 1.88956 A5 1.88203 0.00001 -0.00006 0.00048 0.00042 1.88245 A6 1.87925 0.00000 -0.00000 0.00009 0.00009 1.87934 A7 2.06457 0.00021 -0.00012 0.00013 0.00000 2.06457 A8 1.90842 -0.00126 0.00121 0.00040 0.00161 1.91003 A9 1.88088 0.00121 -0.00108 0.00008 -0.00099 1.87988 A10 1.86392 0.00002 -0.00015 0.00105 0.00089 1.86481 A11 1.88548 -0.00023 0.00016 -0.00194 -0.00179 1.88370 A12 1.84946 0.00003 0.00001 0.00027 0.00029 1.84976 A13 1.94211 -0.00029 0.00040 -0.00020 0.00019 1.94230 A14 1.93185 -0.00037 0.00004 -0.00309 -0.00305 1.92880 A15 1.94501 0.00013 -0.00010 0.00134 0.00123 1.94625 A16 1.92548 0.00151 -0.00136 0.00023 -0.00112 1.92435 A17 1.86581 -0.00103 0.00102 0.00097 0.00199 1.86780 A18 1.85047 0.00008 -0.00001 0.00094 0.00095 1.85142 A19 1.90449 -0.00003 -0.00000 -0.00037 -0.00038 1.90412 A20 1.94309 -0.00005 0.00004 -0.00007 -0.00003 1.94306 A21 1.94178 0.00004 -0.00002 0.00014 0.00012 1.94190 A22 1.88797 0.00007 -0.00002 0.00080 0.00077 1.88875 A23 1.89398 -0.00004 0.00002 -0.00050 -0.00047 1.89351 A24 1.89115 0.00001 -0.00003 0.00002 -0.00001 1.89114 A25 1.93878 -0.00001 0.00001 0.00004 0.00004 1.93882 A26 1.90622 -0.00003 0.00001 -0.00035 -0.00033 1.90589 A27 1.94290 0.00000 -0.00001 0.00019 0.00018 1.94309 A28 1.88753 0.00005 -0.00002 0.00068 0.00065 1.88818 A29 1.89493 0.00001 0.00000 0.00007 0.00007 1.89500 A30 1.89208 -0.00003 0.00001 -0.00063 -0.00062 1.89147 D1 3.07174 -0.00055 0.00000 0.00039 0.00039 3.07213 D2 0.93438 0.00035 -0.00072 -0.00149 -0.00222 0.93217 D3 -1.06834 0.00032 -0.00081 -0.00206 -0.00286 -1.07120 D4 -1.12079 -0.00063 0.00007 -0.00101 -0.00094 -1.12173 D5 3.02504 0.00028 -0.00065 -0.00289 -0.00354 3.02150 D6 1.02232 0.00024 -0.00073 -0.00346 -0.00418 1.01813 D7 0.98541 -0.00060 0.00005 -0.00082 -0.00077 0.98463 D8 -1.15195 0.00030 -0.00067 -0.00270 -0.00338 -1.15533 D9 3.12851 0.00026 -0.00076 -0.00327 -0.00402 3.12449 D10 -1.74533 0.00307 0.00000 0.00000 0.00000 -1.74533 D11 2.39019 0.00161 0.00143 0.00204 0.00346 2.39365 D12 0.33541 0.00166 0.00147 0.00199 0.00347 0.33888 D13 0.41430 0.00154 0.00140 0.00152 0.00292 0.41722 D14 -1.73337 0.00008 0.00283 0.00356 0.00639 -1.72698 D15 2.49504 0.00013 0.00288 0.00352 0.00639 2.50143 D16 2.39706 0.00148 0.00142 0.00143 0.00285 2.39992 D17 0.24940 0.00002 0.00284 0.00347 0.00632 0.25571 D18 -1.80538 0.00007 0.00289 0.00343 0.00632 -1.79906 D19 -1.09569 -0.00037 0.00011 0.00373 0.00385 -1.09184 D20 0.98690 -0.00034 0.00011 0.00444 0.00455 0.99144 D21 3.09828 -0.00033 0.00009 0.00451 0.00460 3.10288 D22 1.05562 0.00001 -0.00052 -0.00019 -0.00071 1.05491 D23 3.13821 0.00005 -0.00053 0.00051 -0.00001 3.13820 D24 -1.03359 0.00005 -0.00054 0.00058 0.00004 -1.03355 D25 3.06008 0.00031 -0.00063 0.00157 0.00093 3.06101 D26 -1.14051 0.00034 -0.00064 0.00227 0.00163 -1.13889 D27 0.97087 0.00035 -0.00065 0.00234 0.00168 0.97255 D28 -1.06517 0.00014 -0.00050 0.00272 0.00223 -1.06294 D29 1.01532 0.00018 -0.00051 0.00336 0.00285 1.01817 D30 3.10401 0.00013 -0.00050 0.00247 0.00198 3.10598 D31 3.06074 -0.00028 -0.00008 0.00495 0.00488 3.06561 D32 -1.14196 -0.00024 -0.00009 0.00559 0.00550 -1.13646 D33 0.94673 -0.00029 -0.00008 0.00471 0.00463 0.95136 D34 1.04661 0.00015 -0.00060 0.00318 0.00258 1.04919 D35 3.12711 0.00019 -0.00062 0.00382 0.00320 3.13031 D36 -1.06739 0.00013 -0.00060 0.00294 0.00233 -1.06506 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.011981 0.001800 NO RMS Displacement 0.002943 0.001200 NO Predicted change in Energy=-3.838162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985381 0.015243 1.056657 2 6 0 0.490887 -0.298131 0.793761 3 6 0 1.466534 -0.331876 2.008594 4 6 0 2.262520 0.971458 2.118591 5 1 0 2.881579 1.090812 1.220816 6 1 0 1.598258 1.838653 2.194125 7 1 0 2.918612 0.962891 2.993736 8 1 0 -1.522587 0.071808 0.102843 9 1 0 -1.454302 -0.759015 1.668309 10 1 0 -1.116572 0.972180 1.573305 11 1 0 0.897167 0.429571 0.079658 12 1 0 0.541099 -1.273373 0.292964 13 6 0 2.418140 -1.526744 1.899559 14 1 0 1.865647 -2.471033 1.897526 15 1 0 2.979772 -1.456345 0.958811 16 1 0 3.133045 -1.543005 2.727615 17 17 0 0.550731 -0.547439 3.613059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531889 0.000000 3 C 2.653029 1.558475 0.000000 4 C 3.548367 2.550630 1.531134 0.000000 5 H 4.017111 2.797669 2.155687 1.097032 0.000000 6 H 3.360632 2.784446 2.182423 1.094979 1.775813 7 H 4.459985 3.510543 2.180701 1.093805 1.777914 8 H 1.096153 2.160625 3.567869 4.381740 4.656707 9 H 1.092465 2.181973 2.971451 4.124567 4.735185 10 H 1.095383 2.192100 2.926171 3.422806 4.015412 11 H 2.161060 1.097523 2.150528 2.512982 2.382725 12 H 2.138668 1.097459 2.164770 3.366819 3.453713 13 C 3.830426 2.539012 1.531389 2.512609 2.743550 14 H 3.875176 2.798172 2.178903 3.472336 3.765208 15 H 4.230553 2.750136 2.157860 2.784558 2.562479 16 H 4.709742 3.502928 2.181991 2.729697 3.044778 17 Cl 3.035035 2.830932 1.859966 2.733259 3.720154 6 7 8 9 10 6 H 0.000000 7 H 1.774731 0.000000 8 H 4.151491 5.373596 0.000000 9 H 4.042584 4.883041 1.773588 0.000000 10 H 2.916590 4.277899 1.771377 1.766388 0.000000 11 H 2.635909 3.586436 2.446168 3.076679 2.565258 12 H 3.796934 4.236462 2.470721 2.477451 3.070775 13 C 3.476331 2.765136 4.616588 3.954578 4.341112 14 H 4.328148 3.755295 4.600767 3.742406 4.566669 15 H 3.780422 3.161860 4.831062 4.544300 4.801600 16 H 3.751773 2.529094 5.583186 4.772895 5.071276 17 Cl 2.967175 2.876025 4.123558 2.801245 3.041338 11 12 13 14 15 11 H 0.000000 12 H 1.752799 0.000000 13 C 3.074503 2.483672 0.000000 14 H 3.557541 2.400716 1.094045 0.000000 15 H 2.943948 2.534552 1.097903 1.775402 0.000000 16 H 3.987717 3.566288 1.094089 1.776677 1.777546 17 Cl 3.682321 3.398544 2.717046 2.893487 3.710981 16 17 16 H 0.000000 17 Cl 2.905772 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8779085 2.4511865 1.8885689 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.1715072679 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000335 0.000804 0.001403 Rot= 1.000000 -0.000156 -0.000006 -0.000060 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364917749 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000717071 0.003779011 -0.000463098 2 6 -0.001961103 -0.004950422 0.001457818 3 6 0.003831379 -0.000156132 -0.003121422 4 6 -0.002584127 0.001443115 0.002128017 5 1 0.000012450 -0.000004138 0.000008916 6 1 0.000010334 -0.000017129 0.000007009 7 1 0.000008867 -0.000003332 0.000001438 8 1 -0.000010458 -0.000019722 -0.000006563 9 1 -0.000012953 -0.000023696 -0.000002478 10 1 -0.000003454 -0.000021629 -0.000018522 11 1 0.000003067 -0.000009139 0.000015165 12 1 0.000000549 -0.000012151 0.000010817 13 6 -0.000036130 -0.000036270 -0.000035260 14 1 0.000008324 0.000011599 0.000020840 15 1 0.000001212 0.000009576 0.000007268 16 1 0.000008361 0.000009026 0.000000241 17 17 0.000006611 0.000001435 -0.000010188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004950422 RMS 0.001277495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003236916 RMS 0.000619300 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.91D-06 DEPred=-3.84D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.2810D+00 6.6053D-02 Trust test= 1.02D+00 RLast= 2.20D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00329 0.00392 0.00450 0.01476 0.03631 Eigenvalues --- 0.04449 0.04983 0.05167 0.05285 0.05452 Eigenvalues --- 0.05524 0.05635 0.06874 0.07944 0.08025 Eigenvalues --- 0.12007 0.13072 0.13238 0.13796 0.14048 Eigenvalues --- 0.14815 0.15441 0.15802 0.16291 0.16594 Eigenvalues --- 0.17856 0.18898 0.19531 0.25562 0.28714 Eigenvalues --- 0.29185 0.31021 0.33062 0.33640 0.33762 Eigenvalues --- 0.33989 0.34151 0.34209 0.34294 0.34380 Eigenvalues --- 0.34603 0.34678 0.34770 0.349681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.18950630D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92913 0.07087 Iteration 1 RMS(Cart)= 0.00059852 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89485 0.00001 -0.00000 0.00001 0.00001 2.89486 R2 2.07143 0.00001 -0.00002 0.00005 0.00003 2.07146 R3 2.06446 0.00002 -0.00001 0.00008 0.00007 2.06453 R4 2.06997 -0.00003 0.00002 -0.00010 -0.00008 2.06990 R5 2.94509 -0.00001 0.00002 -0.00013 -0.00011 2.94498 R6 2.07402 -0.00001 -0.00002 -0.00001 -0.00002 2.07399 R7 2.07390 0.00001 0.00002 -0.00000 0.00002 2.07392 R8 2.89342 0.00003 -0.00002 0.00011 0.00009 2.89351 R9 2.89391 -0.00001 -0.00003 0.00005 0.00002 2.89393 R10 3.51483 -0.00001 0.00012 -0.00013 -0.00002 3.51481 R11 2.07309 -0.00000 0.00000 -0.00000 0.00000 2.07309 R12 2.06921 -0.00002 0.00002 -0.00008 -0.00007 2.06914 R13 2.06699 0.00001 -0.00002 0.00004 0.00002 2.06701 R14 2.06745 -0.00001 0.00001 -0.00006 -0.00005 2.06739 R15 2.07474 -0.00000 0.00001 -0.00003 -0.00002 2.07472 R16 2.06753 0.00000 -0.00001 0.00004 0.00003 2.06756 A1 1.91082 -0.00000 -0.00003 -0.00004 -0.00007 1.91075 A2 1.94416 -0.00000 0.00003 -0.00012 -0.00009 1.94407 A3 1.95527 0.00001 -0.00004 0.00023 0.00020 1.95547 A4 1.88956 -0.00001 0.00008 -0.00029 -0.00021 1.88935 A5 1.88245 -0.00000 -0.00003 0.00011 0.00008 1.88253 A6 1.87934 0.00000 -0.00001 0.00010 0.00009 1.87943 A7 2.06457 0.00010 -0.00000 0.00031 0.00031 2.06488 A8 1.91003 -0.00128 -0.00011 0.00023 0.00012 1.91015 A9 1.87988 0.00123 0.00007 -0.00028 -0.00021 1.87968 A10 1.86481 0.00002 -0.00006 -0.00001 -0.00007 1.86474 A11 1.88370 -0.00007 0.00013 -0.00032 -0.00020 1.88350 A12 1.84976 0.00001 -0.00002 0.00004 0.00002 1.84978 A13 1.94230 -0.00039 -0.00001 0.00038 0.00037 1.94267 A14 1.92880 -0.00006 0.00022 -0.00039 -0.00017 1.92863 A15 1.94625 0.00002 -0.00009 -0.00000 -0.00009 1.94616 A16 1.92435 0.00148 0.00008 -0.00010 -0.00002 1.92433 A17 1.86780 -0.00105 -0.00014 0.00006 -0.00008 1.86772 A18 1.85142 0.00003 -0.00007 0.00004 -0.00003 1.85139 A19 1.90412 0.00001 0.00003 0.00003 0.00006 1.90418 A20 1.94306 0.00000 0.00000 0.00004 0.00004 1.94311 A21 1.94190 -0.00001 -0.00001 -0.00013 -0.00014 1.94176 A22 1.88875 0.00001 -0.00005 0.00020 0.00015 1.88889 A23 1.89351 -0.00001 0.00003 -0.00016 -0.00012 1.89338 A24 1.89114 0.00000 0.00000 0.00001 0.00001 1.89115 A25 1.93882 0.00000 -0.00000 0.00004 0.00004 1.93886 A26 1.90589 -0.00001 0.00002 -0.00006 -0.00004 1.90585 A27 1.94309 -0.00001 -0.00001 -0.00005 -0.00007 1.94302 A28 1.88818 0.00001 -0.00005 0.00023 0.00019 1.88837 A29 1.89500 -0.00000 -0.00001 -0.00003 -0.00003 1.89497 A30 1.89147 -0.00000 0.00004 -0.00013 -0.00008 1.89138 D1 3.07213 -0.00066 -0.00003 0.00076 0.00073 3.07286 D2 0.93217 0.00035 0.00016 0.00033 0.00049 0.93266 D3 -1.07120 0.00034 0.00020 0.00032 0.00052 -1.07068 D4 -1.12173 -0.00068 0.00007 0.00030 0.00037 -1.12136 D5 3.02150 0.00033 0.00025 -0.00013 0.00013 3.02162 D6 1.01813 0.00033 0.00030 -0.00014 0.00016 1.01829 D7 0.98463 -0.00067 0.00005 0.00051 0.00056 0.98519 D8 -1.15533 0.00034 0.00024 0.00008 0.00032 -1.15501 D9 3.12449 0.00034 0.00028 0.00006 0.00035 3.12484 D10 -1.74533 0.00324 -0.00000 0.00000 0.00000 -1.74533 D11 2.39365 0.00166 -0.00025 0.00014 -0.00011 2.39354 D12 0.33888 0.00166 -0.00025 0.00034 0.00009 0.33897 D13 0.41722 0.00159 -0.00021 0.00054 0.00033 0.41755 D14 -1.72698 0.00001 -0.00045 0.00067 0.00022 -1.72676 D15 2.50143 0.00001 -0.00045 0.00087 0.00042 2.50185 D16 2.39992 0.00157 -0.00020 0.00042 0.00022 2.40014 D17 0.25571 -0.00001 -0.00045 0.00055 0.00011 0.25582 D18 -1.79906 -0.00001 -0.00045 0.00076 0.00031 -1.79875 D19 -1.09184 -0.00054 -0.00027 0.00003 -0.00024 -1.09209 D20 0.99144 -0.00053 -0.00032 0.00033 0.00001 0.99145 D21 3.10288 -0.00053 -0.00033 0.00029 -0.00004 3.10284 D22 1.05491 0.00016 0.00005 -0.00027 -0.00022 1.05469 D23 3.13820 0.00017 0.00000 0.00003 0.00003 3.13823 D24 -1.03355 0.00016 -0.00000 -0.00002 -0.00002 -1.03357 D25 3.06101 0.00036 -0.00007 -0.00024 -0.00030 3.06071 D26 -1.13889 0.00037 -0.00012 0.00006 -0.00005 -1.13894 D27 0.97255 0.00037 -0.00012 0.00002 -0.00010 0.97244 D28 -1.06294 0.00015 -0.00016 -0.00092 -0.00108 -1.06403 D29 1.01817 0.00016 -0.00020 -0.00065 -0.00085 1.01732 D30 3.10598 0.00016 -0.00014 -0.00088 -0.00102 3.10496 D31 3.06561 -0.00034 -0.00035 -0.00107 -0.00142 3.06419 D32 -1.13646 -0.00032 -0.00039 -0.00080 -0.00119 -1.13765 D33 0.95136 -0.00033 -0.00033 -0.00103 -0.00136 0.95000 D34 1.04919 0.00015 -0.00018 -0.00112 -0.00131 1.04789 D35 3.13031 0.00017 -0.00023 -0.00085 -0.00107 3.12923 D36 -1.06506 0.00016 -0.00017 -0.00108 -0.00125 -1.06631 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-1.134707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985533 0.015238 1.056455 2 6 0 0.490827 -0.298004 0.793880 3 6 0 1.466561 -0.331690 2.008570 4 6 0 2.262763 0.971532 2.118951 5 1 0 2.882089 1.090965 1.221369 6 1 0 1.598689 1.838809 2.194697 7 1 0 2.918742 0.962507 2.994189 8 1 0 -1.522637 0.070939 0.102513 9 1 0 -1.454342 -0.758917 1.668385 10 1 0 -1.117169 0.972393 1.572499 11 1 0 0.897228 0.429481 0.079646 12 1 0 0.541028 -1.273395 0.293348 13 6 0 2.418019 -1.526667 1.899288 14 1 0 1.865540 -2.470934 1.898421 15 1 0 2.978814 -1.456716 0.958021 16 1 0 3.133729 -1.542409 2.726678 17 17 0 0.550801 -0.547475 3.613020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531896 0.000000 3 C 2.653233 1.558417 0.000000 4 C 3.548919 2.550940 1.531179 0.000000 5 H 4.017822 2.798235 2.155772 1.097034 0.000000 6 H 3.361430 2.784891 2.182468 1.094943 1.775881 7 H 4.460437 3.510701 2.180647 1.093815 1.777845 8 H 1.096169 2.160588 3.567977 4.382504 4.657671 9 H 1.092500 2.181944 2.971519 4.124844 4.735665 10 H 1.095342 2.192215 2.926849 3.423821 4.016394 11 H 2.161144 1.097510 2.150411 2.513418 2.383436 12 H 2.138526 1.097469 2.164579 3.367030 3.454271 13 C 3.830406 2.538820 1.531400 2.512639 2.743526 14 H 3.875381 2.798476 2.178917 3.472317 3.765487 15 H 4.229940 2.749479 2.157834 2.785117 2.563081 16 H 4.710014 3.502740 2.181965 2.729068 3.043671 17 Cl 3.035292 2.830792 1.859957 2.733210 3.720132 6 7 8 9 10 6 H 0.000000 7 H 1.774720 0.000000 8 H 4.152742 5.374247 0.000000 9 H 4.043041 4.883127 1.773493 0.000000 10 H 2.917823 4.279004 1.771406 1.766440 0.000000 11 H 2.636606 3.586809 2.446389 3.076729 2.565377 12 H 3.797313 4.236428 2.470296 2.477280 3.070733 13 C 3.476348 2.765054 4.616223 3.954483 4.341617 14 H 4.328148 3.754791 4.600668 3.742398 4.567195 15 H 3.780819 3.162630 4.829978 4.543613 4.801586 16 H 3.751265 2.528318 5.583089 4.773285 5.072129 17 Cl 2.967164 2.875786 4.123741 2.801235 3.042343 11 12 13 14 15 11 H 0.000000 12 H 1.752807 0.000000 13 C 3.074153 2.483201 0.000000 14 H 3.557805 2.400977 1.094016 0.000000 15 H 2.943175 2.533417 1.097894 1.775492 0.000000 16 H 3.987113 3.565889 1.094104 1.776646 1.777496 17 Cl 3.682281 3.398129 2.717019 2.892763 3.710928 16 17 16 H 0.000000 17 Cl 2.906375 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8779900 2.4509108 1.8884987 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.1683713540 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000014 0.000261 0.000013 Rot= 1.000000 -0.000026 -0.000001 -0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364917869 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706379 0.003726398 -0.000466754 2 6 -0.001957240 -0.004960598 0.001431614 3 6 0.003827648 -0.000167315 -0.003078696 4 6 -0.002577545 0.001398505 0.002117454 5 1 -0.000000398 0.000000746 -0.000000698 6 1 -0.000000125 -0.000000248 -0.000000249 7 1 -0.000000008 0.000000288 -0.000001407 8 1 -0.000000165 -0.000003081 -0.000001099 9 1 -0.000000286 -0.000001522 -0.000000892 10 1 -0.000001184 -0.000001069 -0.000004484 11 1 -0.000001883 0.000001071 0.000003177 12 1 0.000002574 -0.000000814 0.000001533 13 6 -0.000001747 -0.000000740 -0.000004550 14 1 0.000000920 0.000000966 0.000000978 15 1 0.000001643 0.000000637 0.000000639 16 1 0.000000556 0.000001494 0.000001117 17 17 0.000000858 0.000005280 0.000002317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004960598 RMS 0.001270566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003244861 RMS 0.000620637 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-07 DEPred=-1.13D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.97D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00333 0.00392 0.00437 0.01480 0.03652 Eigenvalues --- 0.04449 0.04985 0.05118 0.05283 0.05463 Eigenvalues --- 0.05528 0.05637 0.06954 0.07954 0.08030 Eigenvalues --- 0.12038 0.13075 0.13229 0.13775 0.14017 Eigenvalues --- 0.14664 0.15413 0.15799 0.16285 0.16575 Eigenvalues --- 0.17844 0.18753 0.19207 0.25144 0.28779 Eigenvalues --- 0.29084 0.30961 0.32723 0.33607 0.33757 Eigenvalues --- 0.34009 0.34118 0.34184 0.34279 0.34404 Eigenvalues --- 0.34538 0.34666 0.34782 0.348111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.39855412D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06302 -0.06767 0.00465 Iteration 1 RMS(Cart)= 0.00014123 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89486 0.00000 0.00000 0.00000 0.00000 2.89487 R2 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 R3 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R4 2.06990 -0.00000 -0.00000 -0.00000 -0.00001 2.06989 R5 2.94498 0.00000 -0.00001 0.00001 0.00001 2.94499 R6 2.07399 -0.00000 -0.00000 -0.00000 -0.00000 2.07399 R7 2.07392 -0.00000 0.00000 -0.00001 -0.00000 2.07391 R8 2.89351 0.00000 0.00000 0.00001 0.00001 2.89352 R9 2.89393 -0.00000 -0.00000 -0.00000 -0.00000 2.89392 R10 3.51481 0.00000 0.00001 0.00000 0.00001 3.51482 R11 2.07309 0.00000 0.00000 0.00000 0.00000 2.07310 R12 2.06914 -0.00000 -0.00000 -0.00000 -0.00001 2.06914 R13 2.06701 -0.00000 -0.00000 -0.00000 -0.00000 2.06701 R14 2.06739 -0.00000 -0.00000 -0.00000 -0.00000 2.06739 R15 2.07472 0.00000 -0.00000 0.00000 0.00000 2.07472 R16 2.06756 0.00000 0.00000 0.00000 0.00000 2.06756 A1 1.91075 -0.00000 -0.00001 -0.00001 -0.00002 1.91073 A2 1.94407 -0.00000 -0.00000 0.00001 0.00000 1.94408 A3 1.95547 0.00000 0.00001 0.00001 0.00002 1.95549 A4 1.88935 -0.00000 -0.00001 -0.00001 -0.00002 1.88933 A5 1.88253 -0.00000 0.00000 -0.00000 0.00000 1.88253 A6 1.87943 0.00000 0.00001 0.00001 0.00001 1.87944 A7 2.06488 0.00004 0.00002 0.00003 0.00005 2.06494 A8 1.91015 -0.00127 0.00000 -0.00003 -0.00003 1.91011 A9 1.87968 0.00125 -0.00001 0.00002 0.00001 1.87968 A10 1.86474 0.00004 -0.00001 -0.00000 -0.00001 1.86472 A11 1.88350 -0.00005 -0.00000 -0.00003 -0.00003 1.88347 A12 1.84978 -0.00001 -0.00000 0.00002 0.00002 1.84979 A13 1.94267 -0.00043 0.00002 0.00001 0.00003 1.94270 A14 1.92863 -0.00003 0.00000 -0.00003 -0.00003 1.92860 A15 1.94616 0.00002 -0.00001 0.00002 0.00001 1.94616 A16 1.92433 0.00148 0.00000 0.00000 0.00001 1.92434 A17 1.86772 -0.00104 -0.00001 -0.00004 -0.00005 1.86767 A18 1.85139 0.00002 -0.00001 0.00005 0.00004 1.85143 A19 1.90418 -0.00000 0.00001 -0.00001 -0.00000 1.90417 A20 1.94311 0.00000 0.00000 -0.00000 0.00000 1.94311 A21 1.94176 0.00000 -0.00001 0.00001 -0.00000 1.94175 A22 1.88889 -0.00000 0.00001 -0.00000 0.00000 1.88890 A23 1.89338 -0.00000 -0.00001 -0.00000 -0.00001 1.89338 A24 1.89115 0.00000 0.00000 0.00001 0.00001 1.89116 A25 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A26 1.90585 0.00000 -0.00000 -0.00000 -0.00000 1.90585 A27 1.94302 -0.00000 -0.00000 0.00000 -0.00000 1.94301 A28 1.88837 0.00000 0.00001 0.00000 0.00001 1.88839 A29 1.89497 0.00000 -0.00000 0.00000 0.00000 1.89497 A30 1.89138 -0.00000 -0.00000 -0.00001 -0.00001 1.89137 D1 3.07286 -0.00068 0.00004 0.00029 0.00033 3.07319 D2 0.93266 0.00034 0.00004 0.00029 0.00034 0.93299 D3 -1.07068 0.00034 0.00005 0.00028 0.00033 -1.07035 D4 -1.12136 -0.00068 0.00003 0.00027 0.00029 -1.12106 D5 3.02162 0.00034 0.00002 0.00028 0.00030 3.02192 D6 1.01829 0.00034 0.00003 0.00026 0.00029 1.01858 D7 0.98519 -0.00068 0.00004 0.00029 0.00033 0.98552 D8 -1.15501 0.00034 0.00004 0.00030 0.00033 -1.15468 D9 3.12484 0.00034 0.00004 0.00028 0.00033 3.12517 D10 -1.74533 0.00324 0.00000 0.00000 0.00000 -1.74533 D11 2.39354 0.00167 -0.00002 0.00002 -0.00001 2.39353 D12 0.33897 0.00165 -0.00001 -0.00003 -0.00004 0.33893 D13 0.41755 0.00159 0.00001 -0.00002 -0.00002 0.41754 D14 -1.72676 0.00001 -0.00002 -0.00001 -0.00002 -1.72679 D15 2.50185 -0.00000 -0.00000 -0.00005 -0.00006 2.50179 D16 2.40014 0.00158 0.00000 -0.00002 -0.00002 2.40012 D17 0.25582 0.00000 -0.00002 -0.00000 -0.00003 0.25580 D18 -1.79875 -0.00001 -0.00001 -0.00005 -0.00006 -1.79881 D19 -1.09209 -0.00054 -0.00003 0.00017 0.00014 -1.09195 D20 0.99145 -0.00054 -0.00002 0.00016 0.00014 0.99159 D21 3.10284 -0.00054 -0.00002 0.00018 0.00015 3.10299 D22 1.05469 0.00017 -0.00001 0.00014 0.00013 1.05482 D23 3.13823 0.00017 0.00000 0.00013 0.00013 3.13836 D24 -1.03357 0.00017 -0.00000 0.00014 0.00014 -1.03343 D25 3.06071 0.00037 -0.00002 0.00017 0.00015 3.06085 D26 -1.13894 0.00037 -0.00001 0.00016 0.00015 -1.13879 D27 0.97244 0.00037 -0.00001 0.00018 0.00016 0.97261 D28 -1.06403 0.00015 -0.00008 0.00007 -0.00001 -1.06404 D29 1.01732 0.00015 -0.00007 0.00007 0.00000 1.01732 D30 3.10496 0.00015 -0.00007 0.00006 -0.00001 3.10495 D31 3.06419 -0.00031 -0.00011 0.00008 -0.00003 3.06416 D32 -1.13765 -0.00031 -0.00010 0.00008 -0.00002 -1.13767 D33 0.95000 -0.00031 -0.00011 0.00007 -0.00004 0.94996 D34 1.04789 0.00016 -0.00009 0.00010 0.00000 1.04789 D35 3.12923 0.00016 -0.00008 0.00010 0.00002 3.12925 D36 -1.06631 0.00016 -0.00009 0.00009 0.00000 -1.06631 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.811242D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5584 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5312 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5314 -DE/DX = 0.0 ! ! R10 R(3,17) 1.86 -DE/DX = 0.0 ! ! R11 R(4,5) 1.097 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.094 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.4779 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3873 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0402 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.2517 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.861 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6833 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3091 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.4435 -DE/DX = -0.0013 ! ! A9 A(1,2,12) 107.6976 -DE/DX = 0.0012 ! ! A10 A(3,2,11) 106.8415 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.9167 -DE/DX = -0.0001 ! ! A12 A(11,2,12) 105.9843 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3068 -DE/DX = -0.0004 ! ! A14 A(2,3,13) 110.5023 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.5065 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.2562 -DE/DX = 0.0015 ! ! A17 A(4,3,17) 107.0124 -DE/DX = -0.001 ! ! A18 A(13,3,17) 106.0769 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1012 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3318 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2544 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2257 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4829 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.355 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0883 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.197 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3268 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1957 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5739 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3682 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.0621 -DE/DX = -0.0007 ! ! D2 D(8,1,2,11) 53.4375 -DE/DX = 0.0003 ! ! D3 D(8,1,2,12) -61.3452 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -64.249 -DE/DX = -0.0007 ! ! D5 D(9,1,2,11) 173.1263 -DE/DX = 0.0003 ! ! D6 D(9,1,2,12) 58.3436 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 56.4475 -DE/DX = -0.0007 ! ! D8 D(10,1,2,11) -66.1771 -DE/DX = 0.0003 ! ! D9 D(10,1,2,12) 179.0402 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -100.0 -DE/DX = 0.0032 ! ! D11 D(1,2,3,13) 137.1397 -DE/DX = 0.0017 ! ! D12 D(1,2,3,17) 19.4215 -DE/DX = 0.0017 ! ! D13 D(11,2,3,4) 23.924 -DE/DX = 0.0016 ! ! D14 D(11,2,3,13) -98.9362 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 143.3455 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 137.5177 -DE/DX = 0.0016 ! ! D17 D(12,2,3,13) 14.6574 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -103.0609 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.5719 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) 56.8061 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 177.7795 -DE/DX = -0.0005 ! ! D22 D(13,3,4,5) 60.4295 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.8075 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.2191 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 175.3656 -DE/DX = 0.0004 ! ! D26 D(17,3,4,6) -65.2564 -DE/DX = 0.0004 ! ! D27 D(17,3,4,7) 55.717 -DE/DX = 0.0004 ! ! D28 D(2,3,13,14) -60.9642 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 58.2879 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) 177.9013 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 175.5654 -DE/DX = -0.0003 ! ! D32 D(4,3,13,15) -65.1824 -DE/DX = -0.0003 ! ! D33 D(4,3,13,16) 54.4309 -DE/DX = -0.0003 ! ! D34 D(17,3,13,14) 60.0396 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 179.2917 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -61.0949 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01239872 RMS(Int)= 0.00786878 Iteration 2 RMS(Cart)= 0.00009843 RMS(Int)= 0.00786857 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00786857 Iteration 1 RMS(Cart)= 0.00829759 RMS(Int)= 0.00524602 Iteration 2 RMS(Cart)= 0.00554833 RMS(Int)= 0.00579863 Iteration 3 RMS(Cart)= 0.00370664 RMS(Int)= 0.00667021 Iteration 4 RMS(Cart)= 0.00247482 RMS(Int)= 0.00740023 Iteration 5 RMS(Cart)= 0.00165174 RMS(Int)= 0.00793465 Iteration 6 RMS(Cart)= 0.00110213 RMS(Int)= 0.00830798 Iteration 7 RMS(Cart)= 0.00073527 RMS(Int)= 0.00856346 Iteration 8 RMS(Cart)= 0.00049048 RMS(Int)= 0.00873646 Iteration 9 RMS(Cart)= 0.00032716 RMS(Int)= 0.00885294 Iteration 10 RMS(Cart)= 0.00021821 RMS(Int)= 0.00893108 Iteration 11 RMS(Cart)= 0.00014554 RMS(Int)= 0.00898340 Iteration 12 RMS(Cart)= 0.00009707 RMS(Int)= 0.00901838 Iteration 13 RMS(Cart)= 0.00006474 RMS(Int)= 0.00904175 Iteration 14 RMS(Cart)= 0.00004318 RMS(Int)= 0.00905735 Iteration 15 RMS(Cart)= 0.00002880 RMS(Int)= 0.00906776 Iteration 16 RMS(Cart)= 0.00001920 RMS(Int)= 0.00907471 Iteration 17 RMS(Cart)= 0.00001281 RMS(Int)= 0.00907934 Iteration 18 RMS(Cart)= 0.00000854 RMS(Int)= 0.00908244 Iteration 19 RMS(Cart)= 0.00000570 RMS(Int)= 0.00908450 Iteration 20 RMS(Cart)= 0.00000380 RMS(Int)= 0.00908587 Iteration 21 RMS(Cart)= 0.00000253 RMS(Int)= 0.00908679 Iteration 22 RMS(Cart)= 0.00000169 RMS(Int)= 0.00908740 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.00908781 Iteration 24 RMS(Cart)= 0.00000075 RMS(Int)= 0.00908808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966629 0.043287 1.058638 2 6 0 0.496300 -0.327982 0.795913 3 6 0 1.481078 -0.353349 2.003498 4 6 0 2.223883 0.980501 2.121639 5 1 0 2.838873 1.129572 1.225463 6 1 0 1.525162 1.819878 2.201053 7 1 0 2.878818 0.993414 2.997633 8 1 0 -1.505412 0.102646 0.105863 9 1 0 -1.460773 -0.703009 1.685191 10 1 0 -1.061138 1.013138 1.559020 11 1 0 0.895567 0.395707 0.073837 12 1 0 0.545163 -1.306599 0.301585 13 6 0 2.432982 -1.547817 1.892576 14 1 0 1.881291 -2.492534 1.896766 15 1 0 2.989140 -1.479757 0.948420 16 1 0 3.152727 -1.560894 2.716509 17 17 0 0.578117 -0.560547 3.616327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532001 0.000000 3 C 2.653555 1.558427 0.000000 4 C 3.491091 2.540517 1.531298 0.000000 5 H 3.961022 2.792244 2.155922 1.097072 0.000000 6 H 3.266559 2.765191 2.182633 1.095021 1.775988 7 H 4.410205 3.502864 2.180769 1.093833 1.777842 8 H 1.096171 2.160662 3.567643 4.329160 4.602270 9 H 1.092568 2.182108 2.979608 4.074480 4.696451 10 H 1.095410 2.192384 2.920224 3.333012 3.915980 11 H 2.135839 1.097512 2.151162 2.509961 2.375129 12 H 2.163524 1.097469 2.163592 3.370687 3.471251 13 C 3.845051 2.537992 1.531398 2.547270 2.788943 14 H 3.904292 2.795596 2.178916 3.497129 3.806214 15 H 4.240274 2.750290 2.157832 2.831065 2.628294 16 H 4.721338 3.502194 2.181962 2.770435 3.091978 17 Cl 3.048381 2.831169 1.859969 2.705082 3.699155 6 7 8 9 10 6 H 0.000000 7 H 1.774815 0.000000 8 H 4.064860 5.327032 0.000000 9 H 3.942953 4.840703 1.773514 0.000000 10 H 2.784238 4.194431 1.771451 1.766576 0.000000 11 H 2.636228 3.583172 2.419010 3.058754 2.532919 12 H 3.787246 4.243192 2.495824 2.510471 3.089097 13 C 3.501523 2.806738 4.628965 3.989741 4.344954 14 H 4.337777 3.789301 4.627315 3.796913 4.589302 15 H 3.820983 3.213724 4.838894 4.576887 4.795009 16 H 3.787384 2.584288 5.592951 4.804577 5.071694 17 Cl 2.926827 2.844433 4.135731 2.811877 3.065315 11 12 13 14 15 11 H 0.000000 12 H 1.752854 0.000000 13 C 3.073880 2.480584 0.000000 14 H 3.554807 2.395053 1.094015 0.000000 15 H 2.943689 2.534049 1.097896 1.775502 0.000000 16 H 3.988329 3.563132 1.094107 1.776649 1.777493 17 Cl 3.682991 3.397821 2.717819 2.896156 3.711564 16 17 16 H 0.000000 17 Cl 2.904993 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8851240 2.4398055 1.9023498 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3335626340 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001688 -0.005366 0.008799 Rot= 0.999998 -0.001164 -0.001764 -0.000587 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365250244 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141560 -0.000267845 0.000188056 2 6 -0.001050793 -0.001250844 0.000724930 3 6 -0.001065018 0.002654998 -0.002106097 4 6 0.001888543 -0.001207576 0.000294132 5 1 0.000396865 0.000345657 -0.000087567 6 1 -0.000185371 -0.000770074 -0.000072711 7 1 0.000121451 0.000146364 -0.000035332 8 1 0.000000568 0.000032155 0.000059531 9 1 -0.000492028 0.000136310 0.000138733 10 1 0.000534938 -0.000099243 -0.000059933 11 1 0.002675774 -0.001117857 -0.000345122 12 1 -0.002836314 0.000121067 0.000358690 13 6 0.001767118 0.003125876 0.000141690 14 1 -0.000322431 0.000484757 0.000070441 15 1 0.000134835 0.000003526 -0.000073602 16 1 0.000113354 -0.000008146 -0.000024707 17 17 -0.001823051 -0.002329125 0.000828868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125876 RMS 0.001102913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003792743 RMS 0.000985919 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 54 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00333 0.00392 0.00437 0.01480 0.03664 Eigenvalues --- 0.04421 0.04983 0.05118 0.05283 0.05462 Eigenvalues --- 0.05528 0.05634 0.07017 0.07929 0.08026 Eigenvalues --- 0.12021 0.13085 0.13228 0.13763 0.14009 Eigenvalues --- 0.14669 0.15412 0.15786 0.16286 0.16579 Eigenvalues --- 0.17837 0.18771 0.19209 0.25058 0.28776 Eigenvalues --- 0.29088 0.30965 0.32755 0.33603 0.33757 Eigenvalues --- 0.34010 0.34118 0.34184 0.34279 0.34404 Eigenvalues --- 0.34538 0.34668 0.34783 0.348071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12565932D-03 EMin= 3.33012548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03205254 RMS(Int)= 0.00060358 Iteration 2 RMS(Cart)= 0.00066335 RMS(Int)= 0.00013964 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013964 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89506 -0.00017 0.00000 -0.00038 -0.00038 2.89468 R2 2.07146 -0.00005 0.00000 -0.00016 -0.00016 2.07130 R3 2.06465 0.00021 0.00000 -0.00048 -0.00048 2.06417 R4 2.07003 -0.00016 0.00000 0.00050 0.00050 2.07053 R5 2.94500 -0.00022 0.00000 -0.00472 -0.00472 2.94028 R6 2.07400 0.00046 0.00000 0.00036 0.00036 2.07435 R7 2.07392 -0.00040 0.00000 0.00009 0.00009 2.07400 R8 2.89373 -0.00021 0.00000 0.00008 0.00008 2.89381 R9 2.89392 -0.00177 0.00000 -0.00014 -0.00014 2.89378 R10 3.51483 0.00186 0.00000 -0.00140 -0.00140 3.51343 R11 2.07316 0.00034 0.00000 -0.00022 -0.00022 2.07294 R12 2.06929 -0.00048 0.00000 -0.00014 -0.00014 2.06915 R13 2.06705 0.00005 0.00000 -0.00018 -0.00018 2.06686 R14 2.06739 -0.00026 0.00000 -0.00017 -0.00017 2.06722 R15 2.07472 0.00013 0.00000 0.00009 0.00009 2.07481 R16 2.06756 0.00006 0.00000 0.00007 0.00007 2.06763 A1 1.91072 0.00008 0.00000 0.00097 0.00097 1.91170 A2 1.94410 0.00087 0.00000 -0.00115 -0.00115 1.94295 A3 1.95550 -0.00095 0.00000 0.00070 0.00070 1.95621 A4 1.88929 -0.00027 0.00000 0.00035 0.00035 1.88964 A5 1.88251 0.00026 0.00000 -0.00126 -0.00126 1.88125 A6 1.87947 0.00000 0.00000 0.00036 0.00036 1.87983 A7 2.06516 -0.00098 0.00000 -0.00265 -0.00290 2.06227 A8 1.87593 0.00181 0.00000 0.03678 0.03689 1.91282 A9 1.91331 -0.00126 0.00000 -0.03261 -0.03256 1.88075 A10 1.86571 -0.00140 0.00000 -0.00503 -0.00526 1.86045 A11 1.88218 0.00204 0.00000 0.00406 0.00371 1.88588 A12 1.84984 -0.00017 0.00000 0.00077 0.00110 1.85094 A13 1.93064 0.00183 0.00000 0.01366 0.01323 1.94387 A14 1.92768 0.00175 0.00000 -0.00067 -0.00072 1.92696 A15 1.94653 -0.00202 0.00000 -0.00298 -0.00334 1.94319 A16 1.96436 -0.00379 0.00000 -0.04144 -0.04129 1.92307 A17 1.83965 0.00166 0.00000 0.03076 0.03068 1.87034 A18 1.85218 0.00038 0.00000 0.00108 0.00143 1.85360 A19 1.90420 0.00071 0.00000 -0.00016 -0.00016 1.90404 A20 1.94311 -0.00109 0.00000 0.00105 0.00105 1.94416 A21 1.94176 0.00034 0.00000 -0.00062 -0.00062 1.94113 A22 1.88891 0.00015 0.00000 0.00030 0.00030 1.88921 A23 1.89331 -0.00037 0.00000 -0.00004 -0.00004 1.89326 A24 1.89118 0.00028 0.00000 -0.00052 -0.00052 1.89066 A25 1.93886 -0.00081 0.00000 0.00008 0.00008 1.93894 A26 1.90584 0.00018 0.00000 0.00004 0.00004 1.90588 A27 1.94301 0.00022 0.00000 -0.00022 -0.00022 1.94280 A28 1.88839 0.00027 0.00000 0.00024 0.00024 1.88862 A29 1.89497 0.00027 0.00000 0.00018 0.00018 1.89516 A30 1.89137 -0.00011 0.00000 -0.00032 -0.00032 1.89105 D1 3.05489 -0.00082 0.00000 0.00912 0.00909 3.06398 D2 0.94198 0.00023 0.00000 -0.01248 -0.01265 0.92933 D3 -1.06105 0.00010 0.00000 -0.01650 -0.01629 -1.07734 D4 -1.13940 -0.00055 0.00000 0.00946 0.00943 -1.12997 D5 3.03087 0.00050 0.00000 -0.01214 -0.01231 3.01856 D6 1.02784 0.00037 0.00000 -0.01616 -0.01595 1.01189 D7 0.96725 -0.00060 0.00000 0.00960 0.00957 0.97681 D8 -1.14567 0.00045 0.00000 -0.01200 -0.01217 -1.15784 D9 3.13449 0.00032 0.00000 -0.01602 -0.01581 3.11867 D10 -1.65807 -0.00071 0.00000 0.00000 -0.00000 -1.65807 D11 2.43860 0.00158 0.00000 0.04407 0.04417 2.48277 D12 0.38342 0.00126 0.00000 0.04503 0.04495 0.42837 D13 0.46007 -0.00012 0.00000 0.04286 0.04281 0.50288 D14 -1.72645 0.00218 0.00000 0.08693 0.08698 -1.63947 D15 2.50156 0.00185 0.00000 0.08789 0.08776 2.58932 D16 2.44258 -0.00002 0.00000 0.04323 0.04327 2.48585 D17 0.25606 0.00227 0.00000 0.08730 0.08744 0.34349 D18 -1.79912 0.00195 0.00000 0.08826 0.08822 -1.71090 D19 -1.10629 -0.00037 0.00000 0.00931 0.00947 -1.09681 D20 0.97729 -0.00041 0.00000 0.01023 0.01039 0.98768 D21 3.08871 -0.00058 0.00000 0.00986 0.01002 3.09873 D22 1.05935 0.00052 0.00000 -0.01171 -0.01158 1.04777 D23 -3.14025 0.00048 0.00000 -0.01079 -0.01066 3.13227 D24 -1.02883 0.00032 0.00000 -0.01116 -0.01104 -1.03987 D25 3.07052 0.00006 0.00000 -0.01304 -0.01333 3.05719 D26 -1.12908 0.00002 0.00000 -0.01212 -0.01241 -1.14150 D27 0.98234 -0.00015 0.00000 -0.01250 -0.01279 0.96955 D28 -1.06007 0.00071 0.00000 -0.00983 -0.00968 -1.06975 D29 1.02129 0.00066 0.00000 -0.00946 -0.00931 1.01197 D30 3.10892 0.00077 0.00000 -0.00997 -0.00982 3.09910 D31 3.05584 -0.00024 0.00000 0.00317 0.00313 3.05896 D32 -1.14599 -0.00028 0.00000 0.00354 0.00349 -1.14249 D33 0.94164 -0.00017 0.00000 0.00303 0.00299 0.94463 D34 1.05224 -0.00052 0.00000 -0.01314 -0.01324 1.03900 D35 3.13360 -0.00056 0.00000 -0.01277 -0.01288 3.12073 D36 -1.06195 -0.00045 0.00000 -0.01328 -0.01338 -1.07534 Item Value Threshold Converged? Maximum Force 0.003465 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.101306 0.001800 NO RMS Displacement 0.032063 0.001200 NO Predicted change in Energy=-5.895748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973196 0.055431 1.053932 2 6 0 0.486203 -0.333926 0.799060 3 6 0 1.463384 -0.352508 2.009715 4 6 0 2.228329 0.968636 2.129895 5 1 0 2.846791 1.107896 1.234676 6 1 0 1.544632 1.820133 2.210053 7 1 0 2.882374 0.969036 3.006527 8 1 0 -1.512610 0.099242 0.100771 9 1 0 -1.472263 -0.673290 1.696621 10 1 0 -1.059994 1.036956 1.533081 11 1 0 0.923158 0.343305 0.053824 12 1 0 0.491554 -1.331867 0.342303 13 6 0 2.444492 -1.521739 1.886091 14 1 0 1.916701 -2.479917 1.883285 15 1 0 2.996662 -1.431401 0.941409 16 1 0 3.166460 -1.523716 2.708226 17 17 0 0.552472 -0.606614 3.610462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531798 0.000000 3 C 2.648935 1.555928 0.000000 4 C 3.498771 2.550057 1.531341 0.000000 5 H 3.966440 2.800176 2.155755 1.096953 0.000000 6 H 3.284851 2.784088 2.183370 1.094949 1.776024 7 H 4.417321 3.508883 2.180286 1.093736 1.777640 8 H 1.096085 2.161133 3.564363 4.343709 4.616004 9 H 1.092314 2.180912 2.969672 4.071612 4.694704 10 H 1.095678 2.192905 2.919799 3.342742 3.918807 11 H 2.163156 1.097701 2.145113 2.530728 2.383144 12 H 2.139276 1.097516 2.164222 3.391782 3.506553 13 C 3.854937 2.535238 1.531325 2.511600 2.738825 14 H 3.932851 2.797703 2.178841 3.471375 3.762733 15 H 4.240649 2.743560 2.157830 2.786219 2.560565 16 H 4.729391 3.499185 2.181769 2.725138 3.032972 17 Cl 3.049887 2.825373 1.859226 2.735322 3.721263 6 7 8 9 10 6 H 0.000000 7 H 1.774343 0.000000 8 H 4.093564 5.340023 0.000000 9 H 3.947458 4.834869 1.773462 0.000000 10 H 2.802808 4.209267 1.770785 1.766819 0.000000 11 H 2.686368 3.598406 2.448415 3.077383 2.569483 12 H 3.812161 4.255381 2.474486 2.474769 3.071901 13 C 3.476033 2.766057 4.633961 4.012074 4.353499 14 H 4.328469 3.753594 4.646459 3.844974 4.620795 15 H 3.780254 3.168575 4.835605 4.595256 4.785324 16 H 3.749644 2.526559 5.597009 4.823311 5.079461 17 Cl 2.972310 2.876779 4.132883 2.786895 3.101109 11 12 13 14 15 11 H 0.000000 12 H 1.753768 0.000000 13 C 3.024904 2.496657 0.000000 14 H 3.507797 2.392423 1.093927 0.000000 15 H 2.869984 2.577674 1.097942 1.775622 0.000000 16 H 3.945126 3.576244 1.094143 1.776723 1.777356 17 Cl 3.699923 3.348218 2.718575 2.890247 3.711898 16 17 16 H 0.000000 17 Cl 2.913425 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8814680 2.4493230 1.8893991 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2308086484 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.10D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000237 0.021158 -0.002770 Rot= 0.999979 -0.005900 0.002251 -0.001672 Ang= -0.75 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.365833865 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000976789 0.004019839 -0.000644044 2 6 -0.002291109 -0.005261862 0.001958151 3 6 0.004154538 0.000152217 -0.003444631 4 6 -0.002894330 0.001448479 0.002231697 5 1 0.000007531 0.000011784 0.000011283 6 1 0.000010379 0.000008755 -0.000003727 7 1 0.000006288 0.000003249 0.000033318 8 1 -0.000014382 0.000022680 -0.000005646 9 1 -0.000018798 -0.000014136 -0.000008699 10 1 0.000030365 -0.000009458 0.000033912 11 1 0.000050144 -0.000101531 -0.000115912 12 1 -0.000009843 -0.000053914 0.000078916 13 6 -0.000004798 -0.000020686 -0.000021640 14 1 0.000016534 -0.000023088 0.000005793 15 1 -0.000011733 -0.000013325 0.000018632 16 1 -0.000011348 0.000000514 -0.000011468 17 17 0.000003772 -0.000169517 -0.000115933 ------------------------------------------------------------------- Cartesian Forces: Max 0.005261862 RMS 0.001393183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003563265 RMS 0.000683626 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 54 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.84D-04 DEPred=-5.90D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.2810D+00 6.5172D-01 Trust test= 9.90D-01 RLast= 2.17D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00392 0.00437 0.01502 0.03657 Eigenvalues --- 0.04448 0.04984 0.05119 0.05282 0.05462 Eigenvalues --- 0.05525 0.05636 0.06905 0.07949 0.08042 Eigenvalues --- 0.12097 0.13074 0.13233 0.13780 0.14018 Eigenvalues --- 0.14670 0.15413 0.15810 0.16277 0.16578 Eigenvalues --- 0.17859 0.18727 0.19212 0.25131 0.28766 Eigenvalues --- 0.29110 0.30969 0.32683 0.33592 0.33757 Eigenvalues --- 0.34009 0.34117 0.34179 0.34278 0.34399 Eigenvalues --- 0.34540 0.34666 0.34782 0.347951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.75547144D-06 EMin= 3.32533574D-03 Quartic linear search produced a step of 0.03621. Iteration 1 RMS(Cart)= 0.00204281 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89468 -0.00001 -0.00001 0.00004 0.00002 2.89470 R2 2.07130 0.00001 -0.00001 0.00003 0.00003 2.07133 R3 2.06417 0.00001 -0.00002 -0.00001 -0.00003 2.06415 R4 2.07053 0.00001 0.00002 0.00005 0.00006 2.07059 R5 2.94028 -0.00023 -0.00017 -0.00053 -0.00070 2.93957 R6 2.07435 0.00004 0.00001 0.00002 0.00003 2.07438 R7 2.07400 0.00002 0.00000 0.00015 0.00016 2.07416 R8 2.89381 0.00001 0.00000 -0.00007 -0.00006 2.89375 R9 2.89378 0.00004 -0.00000 0.00053 0.00053 2.89431 R10 3.51343 -0.00008 -0.00005 -0.00116 -0.00122 3.51221 R11 2.07294 -0.00000 -0.00001 -0.00005 -0.00006 2.07288 R12 2.06915 -0.00000 -0.00000 0.00009 0.00009 2.06924 R13 2.06686 0.00003 -0.00001 0.00011 0.00010 2.06696 R14 2.06722 0.00001 -0.00001 0.00006 0.00005 2.06727 R15 2.07481 -0.00002 0.00000 -0.00008 -0.00008 2.07473 R16 2.06763 -0.00002 0.00000 -0.00004 -0.00003 2.06760 A1 1.91170 0.00003 0.00004 0.00040 0.00043 1.91213 A2 1.94295 0.00002 -0.00004 -0.00021 -0.00025 1.94270 A3 1.95621 -0.00005 0.00003 -0.00016 -0.00014 1.95607 A4 1.88964 -0.00001 0.00001 0.00008 0.00009 1.88974 A5 1.88125 0.00001 -0.00005 -0.00003 -0.00008 1.88117 A6 1.87983 0.00001 0.00001 -0.00007 -0.00006 1.87977 A7 2.06227 -0.00018 -0.00010 -0.00075 -0.00087 2.06140 A8 1.91282 -0.00132 0.00134 0.00059 0.00193 1.91475 A9 1.88075 0.00146 -0.00118 0.00014 -0.00104 1.87971 A10 1.86045 0.00014 -0.00019 0.00138 0.00118 1.86163 A11 1.88588 -0.00004 0.00013 -0.00100 -0.00088 1.88500 A12 1.85094 -0.00006 0.00004 -0.00036 -0.00031 1.85064 A13 1.94387 -0.00048 0.00048 -0.00041 0.00006 1.94393 A14 1.92696 -0.00003 -0.00003 -0.00065 -0.00067 1.92629 A15 1.94319 -0.00002 -0.00012 0.00024 0.00011 1.94330 A16 1.92307 0.00164 -0.00149 0.00063 -0.00086 1.92221 A17 1.87034 -0.00103 0.00111 0.00099 0.00210 1.87243 A18 1.85360 -0.00005 0.00005 -0.00077 -0.00070 1.85290 A19 1.90404 0.00002 -0.00001 -0.00003 -0.00003 1.90401 A20 1.94416 0.00002 0.00004 0.00030 0.00034 1.94450 A21 1.94113 -0.00001 -0.00002 0.00005 0.00002 1.94116 A22 1.88921 -0.00002 0.00001 -0.00020 -0.00019 1.88902 A23 1.89326 -0.00000 -0.00000 0.00004 0.00004 1.89331 A24 1.89066 -0.00001 -0.00002 -0.00017 -0.00019 1.89046 A25 1.93894 0.00003 0.00000 0.00017 0.00018 1.93911 A26 1.90588 0.00001 0.00000 0.00020 0.00020 1.90609 A27 1.94280 -0.00001 -0.00001 -0.00009 -0.00010 1.94270 A28 1.88862 -0.00002 0.00001 -0.00015 -0.00015 1.88848 A29 1.89516 -0.00002 0.00001 -0.00016 -0.00016 1.89500 A30 1.89105 -0.00000 -0.00001 0.00003 0.00002 1.89107 D1 3.06398 -0.00073 0.00033 -0.00407 -0.00375 3.06023 D2 0.92933 0.00036 -0.00046 -0.00589 -0.00636 0.92297 D3 -1.07734 0.00032 -0.00059 -0.00585 -0.00643 -1.08378 D4 -1.12997 -0.00072 0.00034 -0.00384 -0.00350 -1.13348 D5 3.01856 0.00037 -0.00045 -0.00566 -0.00612 3.01245 D6 1.01189 0.00033 -0.00058 -0.00562 -0.00619 1.00570 D7 0.97681 -0.00074 0.00035 -0.00419 -0.00385 0.97297 D8 -1.15784 0.00035 -0.00044 -0.00601 -0.00646 -1.16430 D9 3.11867 0.00032 -0.00057 -0.00597 -0.00653 3.11214 D10 -1.65807 0.00356 -0.00000 0.00000 0.00000 -1.65806 D11 2.48277 0.00182 0.00160 -0.00007 0.00153 2.48430 D12 0.42837 0.00192 0.00163 0.00114 0.00277 0.43114 D13 0.50288 0.00177 0.00155 0.00142 0.00297 0.50585 D14 -1.63947 0.00003 0.00315 0.00135 0.00450 -1.63497 D15 2.58932 0.00012 0.00318 0.00256 0.00574 2.59505 D16 2.48585 0.00176 0.00157 0.00121 0.00278 2.48862 D17 0.34349 0.00001 0.00317 0.00114 0.00431 0.34780 D18 -1.71090 0.00011 0.00319 0.00235 0.00554 -1.70536 D19 -1.09681 -0.00060 0.00034 -0.00094 -0.00060 -1.09741 D20 0.98768 -0.00059 0.00038 -0.00103 -0.00064 0.98704 D21 3.09873 -0.00060 0.00036 -0.00101 -0.00064 3.09809 D22 1.04777 0.00018 -0.00042 -0.00160 -0.00202 1.04575 D23 3.13227 0.00019 -0.00039 -0.00169 -0.00207 3.13020 D24 -1.03987 0.00018 -0.00040 -0.00167 -0.00206 -1.04193 D25 3.05719 0.00040 -0.00048 -0.00165 -0.00214 3.05505 D26 -1.14150 0.00040 -0.00045 -0.00173 -0.00219 -1.14369 D27 0.96955 0.00040 -0.00046 -0.00171 -0.00218 0.96737 D28 -1.06975 0.00018 -0.00035 -0.00103 -0.00137 -1.07113 D29 1.01197 0.00019 -0.00034 -0.00098 -0.00132 1.01066 D30 3.09910 0.00019 -0.00036 -0.00088 -0.00123 3.09787 D31 3.05896 -0.00031 0.00011 -0.00051 -0.00039 3.05857 D32 -1.14249 -0.00031 0.00013 -0.00046 -0.00034 -1.14283 D33 0.94463 -0.00031 0.00011 -0.00035 -0.00025 0.94438 D34 1.03900 0.00011 -0.00048 -0.00156 -0.00205 1.03695 D35 3.12073 0.00011 -0.00047 -0.00152 -0.00199 3.11874 D36 -1.07534 0.00011 -0.00048 -0.00141 -0.00190 -1.07724 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007910 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-2.121022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972808 0.056036 1.054141 2 6 0 0.486365 -0.334116 0.799118 3 6 0 1.462600 -0.352089 2.010066 4 6 0 2.227896 0.968855 2.129781 5 1 0 2.847381 1.106950 1.235127 6 1 0 1.544697 1.820963 2.208300 7 1 0 2.880969 0.969921 3.007205 8 1 0 -1.511903 0.103427 0.100954 9 1 0 -1.472807 -0.674096 1.694476 10 1 0 -1.058745 1.036200 1.536300 11 1 0 0.924496 0.339816 0.051563 12 1 0 0.490149 -1.333572 0.345472 13 6 0 2.444558 -1.520909 1.885865 14 1 0 1.917557 -2.479554 1.883709 15 1 0 2.996006 -1.430582 0.940807 16 1 0 3.167071 -1.522213 2.707500 17 17 0 0.551666 -0.609380 3.609545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531810 0.000000 3 C 2.647937 1.555555 0.000000 4 C 3.497820 2.549770 1.531308 0.000000 5 H 3.966235 2.800209 2.155678 1.096922 0.000000 6 H 3.284035 2.783923 2.183619 1.094995 1.775912 7 H 4.416021 3.508602 2.180314 1.093790 1.777685 8 H 1.096100 2.161470 3.563688 4.341797 4.614842 9 H 1.092301 2.180735 2.969831 4.072343 4.695439 10 H 1.095711 2.192844 2.917015 3.340474 3.918358 11 H 2.164591 1.097717 2.145699 2.532495 2.384702 12 H 2.138566 1.097598 2.163294 3.391857 3.507731 13 C 3.854467 2.534565 1.531604 2.511048 2.737037 14 H 3.933397 2.797776 2.179233 3.471078 3.761415 15 H 4.239618 2.742374 2.158193 2.785848 2.558864 16 H 4.728960 3.498525 2.181932 2.724193 3.030278 17 Cl 3.049081 2.824630 1.858583 2.736836 3.722090 6 7 8 9 10 6 H 0.000000 7 H 1.774300 0.000000 8 H 4.090677 5.338017 0.000000 9 H 3.949008 4.835433 1.773524 0.000000 10 H 2.800955 4.205864 1.770773 1.766799 0.000000 11 H 2.688858 3.600088 2.448338 3.078026 2.573448 12 H 3.812255 4.255223 2.476483 2.471419 3.071313 13 C 3.475892 2.766242 4.634432 4.012415 4.351337 14 H 4.328836 3.753569 4.648785 3.845784 4.619479 15 H 3.779600 3.169487 4.835264 4.594625 4.783370 16 H 3.749416 2.526344 5.597284 4.824311 5.076879 17 Cl 2.975931 2.877960 4.132388 2.787502 3.098339 11 12 13 14 15 11 H 0.000000 12 H 1.753644 0.000000 13 C 3.022838 2.495520 0.000000 14 H 3.505963 2.391012 1.093953 0.000000 15 H 2.866395 2.577432 1.097901 1.775516 0.000000 16 H 3.943386 3.575006 1.094125 1.776631 1.777319 17 Cl 3.701244 3.344011 2.717536 2.888203 3.710975 16 17 16 H 0.000000 17 Cl 2.913295 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8816160 2.4504426 1.8899273 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2639897574 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.10D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000120 0.001250 -0.000345 Rot= 1.000000 -0.000347 0.000097 -0.000116 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365836098 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999596 0.004230297 -0.000732763 2 6 -0.002514995 -0.005647686 0.001967846 3 6 0.004532041 -0.000070258 -0.003665554 4 6 -0.002990628 0.001545689 0.002423374 5 1 0.000000962 -0.000008777 0.000006660 6 1 0.000000539 -0.000011710 0.000005175 7 1 0.000001252 -0.000001667 0.000002675 8 1 -0.000008527 -0.000005778 0.000001852 9 1 -0.000008501 -0.000006725 -0.000004525 10 1 0.000004068 -0.000009333 0.000009579 11 1 -0.000004676 -0.000000553 0.000000544 12 1 0.000012471 0.000002277 0.000005195 13 6 -0.000010591 -0.000018798 -0.000014309 14 1 0.000001264 0.000007043 0.000006510 15 1 0.000005441 0.000006525 0.000003410 16 1 0.000003800 0.000000082 0.000001122 17 17 -0.000023515 -0.000010628 -0.000016789 ------------------------------------------------------------------- Cartesian Forces: Max 0.005647686 RMS 0.001486638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003724995 RMS 0.000712638 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 54 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.23D-06 DEPred=-2.12D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 1.2810D+00 6.5313D-02 Trust test= 1.05D+00 RLast= 2.18D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00314 0.00393 0.00437 0.01576 0.03658 Eigenvalues --- 0.04453 0.04984 0.05131 0.05275 0.05463 Eigenvalues --- 0.05537 0.05634 0.06839 0.07915 0.08007 Eigenvalues --- 0.12065 0.13067 0.13241 0.13812 0.14019 Eigenvalues --- 0.14674 0.15411 0.15809 0.16275 0.16577 Eigenvalues --- 0.17863 0.18721 0.19241 0.25106 0.28488 Eigenvalues --- 0.29053 0.30913 0.32276 0.33540 0.33760 Eigenvalues --- 0.34005 0.34101 0.34161 0.34278 0.34378 Eigenvalues --- 0.34537 0.34666 0.34755 0.347901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11267243D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10538 -0.10538 Iteration 1 RMS(Cart)= 0.00034341 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89470 0.00001 0.00000 0.00004 0.00004 2.89474 R2 2.07133 0.00000 0.00000 0.00000 0.00000 2.07133 R3 2.06415 0.00001 -0.00000 0.00002 0.00002 2.06417 R4 2.07059 -0.00000 0.00001 -0.00003 -0.00002 2.07057 R5 2.93957 -0.00004 -0.00007 -0.00001 -0.00009 2.93949 R6 2.07438 -0.00000 0.00000 -0.00001 -0.00001 2.07438 R7 2.07416 -0.00000 0.00002 -0.00003 -0.00001 2.07415 R8 2.89375 0.00001 -0.00001 0.00002 0.00001 2.89377 R9 2.89431 0.00000 0.00006 -0.00002 0.00004 2.89435 R10 3.51221 -0.00000 -0.00013 0.00015 0.00002 3.51223 R11 2.07288 -0.00001 -0.00001 -0.00001 -0.00002 2.07287 R12 2.06924 -0.00001 0.00001 -0.00004 -0.00003 2.06921 R13 2.06696 0.00000 0.00001 0.00000 0.00001 2.06697 R14 2.06727 -0.00001 0.00001 -0.00002 -0.00002 2.06725 R15 2.07473 0.00000 -0.00001 0.00001 -0.00000 2.07473 R16 2.06760 0.00000 -0.00000 0.00001 0.00001 2.06761 A1 1.91213 0.00001 0.00005 0.00004 0.00009 1.91222 A2 1.94270 0.00000 -0.00003 0.00003 0.00000 1.94270 A3 1.95607 -0.00001 -0.00001 -0.00003 -0.00005 1.95602 A4 1.88974 -0.00001 0.00001 -0.00010 -0.00009 1.88965 A5 1.88117 0.00000 -0.00001 0.00008 0.00007 1.88125 A6 1.87977 -0.00000 -0.00001 -0.00002 -0.00003 1.87974 A7 2.06140 -0.00001 -0.00009 -0.00004 -0.00013 2.06127 A8 1.91475 -0.00146 0.00020 -0.00020 0.00000 1.91475 A9 1.87971 0.00146 -0.00011 0.00020 0.00009 1.87980 A10 1.86163 0.00006 0.00012 -0.00007 0.00006 1.86169 A11 1.88500 -0.00005 -0.00009 0.00008 -0.00001 1.88499 A12 1.85064 -0.00002 -0.00003 0.00003 0.00000 1.85064 A13 1.94393 -0.00048 0.00001 0.00008 0.00009 1.94402 A14 1.92629 -0.00003 -0.00007 0.00002 -0.00005 1.92624 A15 1.94330 -0.00000 0.00001 -0.00018 -0.00016 1.94314 A16 1.92221 0.00169 -0.00009 0.00009 -0.00000 1.92220 A17 1.87243 -0.00117 0.00022 -0.00007 0.00015 1.87259 A18 1.85290 0.00002 -0.00007 0.00005 -0.00003 1.85287 A19 1.90401 -0.00001 -0.00000 -0.00005 -0.00005 1.90395 A20 1.94450 -0.00001 0.00004 -0.00005 -0.00001 1.94449 A21 1.94116 -0.00000 0.00000 -0.00003 -0.00003 1.94113 A22 1.88902 0.00001 -0.00002 0.00013 0.00011 1.88913 A23 1.89331 0.00000 0.00000 -0.00002 -0.00002 1.89329 A24 1.89046 0.00000 -0.00002 0.00003 0.00001 1.89048 A25 1.93911 -0.00000 0.00002 -0.00004 -0.00003 1.93909 A26 1.90609 -0.00000 0.00002 -0.00003 -0.00000 1.90608 A27 1.94270 0.00000 -0.00001 0.00002 0.00001 1.94271 A28 1.88848 0.00001 -0.00002 0.00009 0.00007 1.88855 A29 1.89500 -0.00000 -0.00002 -0.00000 -0.00002 1.89499 A30 1.89107 -0.00000 0.00000 -0.00004 -0.00004 1.89103 D1 3.06023 -0.00078 -0.00039 -0.00048 -0.00087 3.05936 D2 0.92297 0.00040 -0.00067 -0.00018 -0.00085 0.92212 D3 -1.08378 0.00038 -0.00068 -0.00023 -0.00091 -1.08468 D4 -1.13348 -0.00078 -0.00037 -0.00056 -0.00093 -1.13440 D5 3.01245 0.00040 -0.00064 -0.00026 -0.00091 3.01154 D6 1.00570 0.00038 -0.00065 -0.00031 -0.00096 1.00474 D7 0.97297 -0.00078 -0.00041 -0.00059 -0.00100 0.97197 D8 -1.16430 0.00039 -0.00068 -0.00029 -0.00097 -1.16527 D9 3.11214 0.00037 -0.00069 -0.00034 -0.00103 3.11111 D10 -1.65806 0.00372 0.00000 0.00000 0.00000 -1.65806 D11 2.48430 0.00192 0.00016 -0.00018 -0.00002 2.48428 D12 0.43114 0.00191 0.00029 -0.00014 0.00015 0.43128 D13 0.50585 0.00181 0.00031 -0.00035 -0.00004 0.50581 D14 -1.63497 0.00001 0.00047 -0.00054 -0.00006 -1.63504 D15 2.59505 0.00000 0.00060 -0.00050 0.00010 2.59515 D16 2.48862 0.00180 0.00029 -0.00031 -0.00002 2.48861 D17 0.34780 -0.00000 0.00045 -0.00049 -0.00004 0.34776 D18 -1.70536 -0.00001 0.00058 -0.00046 0.00013 -1.70523 D19 -1.09741 -0.00063 -0.00006 -0.00016 -0.00022 -1.09763 D20 0.98704 -0.00063 -0.00007 -0.00006 -0.00013 0.98691 D21 3.09809 -0.00063 -0.00007 -0.00008 -0.00014 3.09795 D22 1.04575 0.00019 -0.00021 -0.00001 -0.00023 1.04553 D23 3.13020 0.00019 -0.00022 0.00008 -0.00013 3.13007 D24 -1.04193 0.00019 -0.00022 0.00007 -0.00015 -1.04208 D25 3.05505 0.00044 -0.00023 0.00005 -0.00017 3.05488 D26 -1.14369 0.00044 -0.00023 0.00015 -0.00008 -1.14377 D27 0.96737 0.00044 -0.00023 0.00014 -0.00009 0.96727 D28 -1.07113 0.00018 -0.00014 0.00023 0.00008 -1.07104 D29 1.01066 0.00018 -0.00014 0.00029 0.00015 1.01081 D30 3.09787 0.00018 -0.00013 0.00024 0.00011 3.09798 D31 3.05857 -0.00035 -0.00004 0.00005 0.00001 3.05858 D32 -1.14283 -0.00035 -0.00004 0.00011 0.00008 -1.14276 D33 0.94438 -0.00035 -0.00003 0.00006 0.00004 0.94442 D34 1.03695 0.00017 -0.00022 0.00006 -0.00016 1.03680 D35 3.11874 0.00017 -0.00021 0.00012 -0.00009 3.11865 D36 -1.07724 0.00017 -0.00020 0.00007 -0.00013 -1.07736 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001715 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-6.299310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5556 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5313 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5316 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8586 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R12 R(4,6) 1.095 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.094 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.5569 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3085 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0745 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.2738 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7832 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7029 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1097 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.707 -DE/DX = -0.0015 ! ! A9 A(1,2,12) 107.6992 -DE/DX = 0.0015 ! ! A10 A(3,2,11) 106.6635 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 108.0027 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.0337 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.379 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 110.3681 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.343 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.1344 -DE/DX = 0.0017 ! ! A17 A(4,3,17) 107.2825 -DE/DX = -0.0012 ! ! A18 A(13,3,17) 106.1633 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0916 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4118 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2201 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2328 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4784 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3155 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.103 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2106 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3084 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2019 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5756 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3503 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 175.3385 -DE/DX = -0.0008 ! ! D2 D(8,1,2,11) 52.8822 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -62.0958 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -64.9433 -DE/DX = -0.0008 ! ! D5 D(9,1,2,11) 172.6004 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 57.6224 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 55.7468 -DE/DX = -0.0008 ! ! D8 D(10,1,2,11) -66.7095 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) 178.3125 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -95.0001 -DE/DX = 0.0037 ! ! D11 D(1,2,3,13) 142.3399 -DE/DX = 0.0019 ! ! D12 D(1,2,3,17) 24.7023 -DE/DX = 0.0019 ! ! D13 D(11,2,3,4) 28.9831 -DE/DX = 0.0018 ! ! D14 D(11,2,3,13) -93.6769 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 148.6855 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 142.5876 -DE/DX = 0.0018 ! ! D17 D(12,2,3,13) 19.9276 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -97.7099 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.8769 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) 56.5531 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 177.5074 -DE/DX = -0.0006 ! ! D22 D(13,3,4,5) 59.9173 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.3473 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.6984 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 175.0417 -DE/DX = 0.0004 ! ! D26 D(17,3,4,6) -65.5283 -DE/DX = 0.0004 ! ! D27 D(17,3,4,7) 55.426 -DE/DX = 0.0004 ! ! D28 D(2,3,13,14) -61.3711 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 57.9064 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) 177.4948 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 175.2431 -DE/DX = -0.0004 ! ! D32 D(4,3,13,15) -65.4794 -DE/DX = -0.0004 ! ! D33 D(4,3,13,16) 54.109 -DE/DX = -0.0004 ! ! D34 D(17,3,13,14) 59.413 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 178.6905 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -61.7211 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01242370 RMS(Int)= 0.00786955 Iteration 2 RMS(Cart)= 0.00009733 RMS(Int)= 0.00786933 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00786933 Iteration 1 RMS(Cart)= 0.00831453 RMS(Int)= 0.00524717 Iteration 2 RMS(Cart)= 0.00556015 RMS(Int)= 0.00579974 Iteration 3 RMS(Cart)= 0.00371490 RMS(Int)= 0.00667154 Iteration 4 RMS(Cart)= 0.00248060 RMS(Int)= 0.00740187 Iteration 5 RMS(Cart)= 0.00165578 RMS(Int)= 0.00793662 Iteration 6 RMS(Cart)= 0.00110495 RMS(Int)= 0.00831023 Iteration 7 RMS(Cart)= 0.00073724 RMS(Int)= 0.00856593 Iteration 8 RMS(Cart)= 0.00049185 RMS(Int)= 0.00873911 Iteration 9 RMS(Cart)= 0.00032811 RMS(Int)= 0.00885572 Iteration 10 RMS(Cart)= 0.00021887 RMS(Int)= 0.00893396 Iteration 11 RMS(Cart)= 0.00014600 RMS(Int)= 0.00898635 Iteration 12 RMS(Cart)= 0.00009738 RMS(Int)= 0.00902139 Iteration 13 RMS(Cart)= 0.00006496 RMS(Int)= 0.00904479 Iteration 14 RMS(Cart)= 0.00004333 RMS(Int)= 0.00906042 Iteration 15 RMS(Cart)= 0.00002890 RMS(Int)= 0.00907086 Iteration 16 RMS(Cart)= 0.00001928 RMS(Int)= 0.00907782 Iteration 17 RMS(Cart)= 0.00001286 RMS(Int)= 0.00908246 Iteration 18 RMS(Cart)= 0.00000858 RMS(Int)= 0.00908556 Iteration 19 RMS(Cart)= 0.00000572 RMS(Int)= 0.00908763 Iteration 20 RMS(Cart)= 0.00000382 RMS(Int)= 0.00908901 Iteration 21 RMS(Cart)= 0.00000254 RMS(Int)= 0.00908993 Iteration 22 RMS(Cart)= 0.00000170 RMS(Int)= 0.00909054 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.00909095 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00909122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952499 0.083599 1.055615 2 6 0 0.490710 -0.363578 0.802627 3 6 0 1.476962 -0.372897 2.005478 4 6 0 2.188436 0.977254 2.132605 5 1 0 2.802410 1.144773 1.239144 6 1 0 1.471384 1.800780 2.215076 7 1 0 2.840518 1.000004 3.010502 8 1 0 -1.492962 0.135243 0.103420 9 1 0 -1.476548 -0.617476 1.709185 10 1 0 -1.000960 1.073911 1.522146 11 1 0 0.920766 0.306250 0.046736 12 1 0 0.493228 -1.366156 0.355923 13 6 0 2.459163 -1.541264 1.878693 14 1 0 1.932927 -2.500315 1.882131 15 1 0 3.005108 -1.452957 0.930254 16 1 0 3.186409 -1.539830 2.696150 17 17 0 0.580095 -0.621685 3.614245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531934 0.000000 3 C 2.648190 1.555516 0.000000 4 C 3.438604 2.539477 1.531425 0.000000 5 H 3.906291 2.794571 2.155784 1.096950 0.000000 6 H 3.188773 2.764269 2.183766 1.095061 1.776068 7 H 4.364443 3.500809 2.180417 1.093815 1.777672 8 H 1.096103 2.161635 3.563212 4.287104 4.556230 9 H 1.092377 2.180921 2.978393 4.019272 4.651444 10 H 1.095773 2.192981 2.909805 3.248730 3.814542 11 H 2.139283 1.097720 2.146454 2.531419 2.380239 12 H 2.163674 1.097594 2.162251 3.394392 3.523799 13 C 3.867438 2.533706 1.531625 2.545721 2.782379 14 H 3.960483 2.794810 2.179226 3.495927 3.802118 15 H 4.247278 2.743216 2.158209 2.831700 2.623872 16 H 4.738928 3.497970 2.181965 2.765727 3.078542 17 Cl 3.064777 2.824856 1.858601 2.708989 3.701373 6 7 8 9 10 6 H 0.000000 7 H 1.774393 0.000000 8 H 4.002556 5.289422 0.000000 9 H 3.846322 4.790274 1.773510 0.000000 10 H 2.668516 4.120391 1.770860 1.766906 0.000000 11 H 2.690446 3.598701 2.420442 3.060085 2.541489 12 H 3.800358 4.260900 2.502580 2.504368 3.089758 13 C 3.501159 2.807929 4.645596 4.046225 4.351864 14 H 4.338582 3.788031 4.674045 3.898655 4.638144 15 H 3.819670 3.220487 4.841350 4.624933 4.773257 16 H 3.785818 2.582483 5.605768 4.854689 5.073854 17 Cl 2.936053 2.846734 4.146854 2.803400 3.122765 11 12 13 14 15 11 H 0.000000 12 H 1.753661 0.000000 13 C 3.022588 2.492868 0.000000 14 H 3.502849 2.385028 1.093945 0.000000 15 H 2.867036 2.578164 1.097903 1.775557 0.000000 16 H 3.944686 3.572121 1.094132 1.776620 1.777303 17 Cl 3.701924 3.343419 2.718210 2.891302 3.711538 16 17 16 H 0.000000 17 Cl 2.911832 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8915056 2.4374549 1.9030773 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4214191250 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.14D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001233 -0.005966 0.009964 Rot= 0.999998 -0.001040 -0.001864 -0.000633 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366285239 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300405 0.000228534 0.000130115 2 6 -0.001376402 -0.001924547 0.001059979 3 6 -0.000406897 0.002598852 -0.002674550 4 6 0.001505289 -0.001002556 0.000571452 5 1 0.000391073 0.000356698 -0.000094633 6 1 -0.000132080 -0.000791421 -0.000060112 7 1 0.000118752 0.000136393 -0.000048743 8 1 -0.000001171 0.000018264 0.000071991 9 1 -0.000499224 0.000138405 0.000160725 10 1 0.000513928 -0.000148406 -0.000083134 11 1 0.002622872 -0.001209164 -0.000287784 12 1 -0.002799146 0.000278129 0.000354744 13 6 0.001680698 0.003158153 0.000154143 14 1 -0.000328513 0.000470429 0.000081901 15 1 0.000132690 0.000015587 -0.000065359 16 1 0.000107167 -0.000010942 -0.000016758 17 17 -0.001829442 -0.002312408 0.000746023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003158153 RMS 0.001129132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003620131 RMS 0.000980540 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00314 0.00393 0.00437 0.01573 0.03671 Eigenvalues --- 0.04424 0.04982 0.05131 0.05274 0.05462 Eigenvalues --- 0.05537 0.05632 0.06898 0.07882 0.08012 Eigenvalues --- 0.12046 0.13075 0.13241 0.13802 0.14011 Eigenvalues --- 0.14678 0.15410 0.15796 0.16278 0.16580 Eigenvalues --- 0.17856 0.18736 0.19247 0.25019 0.28492 Eigenvalues --- 0.29055 0.30919 0.32305 0.33537 0.33760 Eigenvalues --- 0.34006 0.34100 0.34161 0.34279 0.34378 Eigenvalues --- 0.34537 0.34669 0.34752 0.347911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07964721D-03 EMin= 3.14105058D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03022363 RMS(Int)= 0.00054344 Iteration 2 RMS(Cart)= 0.00059598 RMS(Int)= 0.00013062 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013062 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89494 -0.00018 0.00000 -0.00005 -0.00005 2.89488 R2 2.07133 -0.00006 0.00000 -0.00014 -0.00014 2.07120 R3 2.06429 0.00025 0.00000 -0.00017 -0.00017 2.06412 R4 2.07071 -0.00019 0.00000 0.00018 0.00018 2.07089 R5 2.93950 -0.00032 0.00000 -0.00598 -0.00598 2.93352 R6 2.07439 0.00049 0.00000 0.00047 0.00047 2.07486 R7 2.07415 -0.00040 0.00000 -0.00003 -0.00003 2.07412 R8 2.89397 -0.00024 0.00000 -0.00010 -0.00010 2.89387 R9 2.89435 -0.00176 0.00000 -0.00003 -0.00003 2.89432 R10 3.51225 0.00184 0.00000 -0.00010 -0.00010 3.51214 R11 2.07294 0.00035 0.00000 -0.00029 -0.00029 2.07265 R12 2.06937 -0.00051 0.00000 -0.00057 -0.00057 2.06880 R13 2.06701 0.00003 0.00000 -0.00005 -0.00005 2.06696 R14 2.06726 -0.00025 0.00000 -0.00030 -0.00030 2.06696 R15 2.07474 0.00012 0.00000 0.00004 0.00004 2.07478 R16 2.06761 0.00006 0.00000 0.00011 0.00011 2.06772 A1 1.91220 0.00008 0.00000 0.00181 0.00181 1.91401 A2 1.94272 0.00085 0.00000 -0.00091 -0.00091 1.94182 A3 1.95604 -0.00092 0.00000 0.00010 0.00010 1.95614 A4 1.88961 -0.00027 0.00000 -0.00058 -0.00058 1.88903 A5 1.88123 0.00026 0.00000 -0.00052 -0.00052 1.88071 A6 1.87976 -0.00000 0.00000 0.00005 0.00005 1.87981 A7 2.06163 -0.00106 0.00000 -0.00425 -0.00447 2.05716 A8 1.88040 0.00168 0.00000 0.03550 0.03561 1.91601 A9 1.91347 -0.00108 0.00000 -0.02983 -0.02982 1.88365 A10 1.86266 -0.00136 0.00000 -0.00476 -0.00493 1.85773 A11 1.88366 0.00204 0.00000 0.00398 0.00364 1.88730 A12 1.85066 -0.00017 0.00000 0.00080 0.00108 1.85174 A13 1.93208 0.00180 0.00000 0.01449 0.01412 1.94620 A14 1.92533 0.00178 0.00000 -0.00033 -0.00034 1.92499 A15 1.94355 -0.00211 0.00000 -0.00596 -0.00632 1.93724 A16 1.96219 -0.00362 0.00000 -0.03954 -0.03938 1.92281 A17 1.84455 0.00153 0.00000 0.03096 0.03091 1.87545 A18 1.85354 0.00044 0.00000 0.00057 0.00089 1.85443 A19 1.90398 0.00070 0.00000 -0.00044 -0.00045 1.90354 A20 1.94449 -0.00106 0.00000 0.00097 0.00097 1.94546 A21 1.94113 0.00032 0.00000 -0.00108 -0.00108 1.94005 A22 1.88914 0.00014 0.00000 0.00144 0.00144 1.89058 A23 1.89322 -0.00037 0.00000 -0.00041 -0.00041 1.89281 A24 1.89049 0.00027 0.00000 -0.00044 -0.00044 1.89005 A25 1.93909 -0.00080 0.00000 -0.00025 -0.00025 1.93884 A26 1.90608 0.00017 0.00000 0.00000 0.00000 1.90608 A27 1.94271 0.00021 0.00000 -0.00009 -0.00009 1.94262 A28 1.88855 0.00028 0.00000 0.00093 0.00093 1.88948 A29 1.89499 0.00026 0.00000 -0.00003 -0.00003 1.89496 A30 1.89103 -0.00011 0.00000 -0.00054 -0.00054 1.89049 D1 3.04113 -0.00088 0.00000 0.00355 0.00351 3.04464 D2 0.93106 0.00030 0.00000 -0.01608 -0.01623 0.91484 D3 -1.07542 0.00015 0.00000 -0.02080 -0.02061 -1.09604 D4 -1.15266 -0.00063 0.00000 0.00344 0.00340 -1.14927 D5 3.02045 0.00055 0.00000 -0.01620 -0.01634 3.00411 D6 1.01396 0.00040 0.00000 -0.02091 -0.02073 0.99324 D7 0.95377 -0.00067 0.00000 0.00293 0.00289 0.95665 D8 -1.15630 0.00051 0.00000 -0.01670 -0.01685 -1.17315 D9 3.12039 0.00036 0.00000 -0.02142 -0.02123 3.09916 D10 -1.57080 -0.00031 0.00000 0.00000 0.00001 -1.57079 D11 2.52932 0.00177 0.00000 0.04074 0.04082 2.57015 D12 0.47582 0.00141 0.00000 0.04396 0.04385 0.51967 D13 0.54837 0.00008 0.00000 0.04017 0.04014 0.58851 D14 -1.63469 0.00217 0.00000 0.08091 0.08096 -1.55374 D15 2.59498 0.00180 0.00000 0.08412 0.08399 2.67897 D16 2.53104 0.00018 0.00000 0.04064 0.04070 2.57174 D17 0.34798 0.00227 0.00000 0.08139 0.08151 0.42949 D18 -1.70552 0.00190 0.00000 0.08460 0.08454 -1.62099 D19 -1.11202 -0.00048 0.00000 0.00748 0.00766 -1.10436 D20 0.97255 -0.00051 0.00000 0.00958 0.00976 0.98231 D21 3.08362 -0.00067 0.00000 0.00894 0.00911 3.09273 D22 1.05004 0.00055 0.00000 -0.01102 -0.01090 1.03913 D23 3.13461 0.00052 0.00000 -0.00892 -0.00880 3.12581 D24 -1.03751 0.00035 0.00000 -0.00956 -0.00945 -1.04696 D25 3.06462 0.00014 0.00000 -0.01211 -0.01240 3.05222 D26 -1.13399 0.00011 0.00000 -0.01001 -0.01030 -1.14429 D27 0.97708 -0.00005 0.00000 -0.01065 -0.01094 0.96613 D28 -1.06710 0.00076 0.00000 -0.00554 -0.00540 -1.07250 D29 1.01476 0.00072 0.00000 -0.00454 -0.00441 1.01035 D30 3.10193 0.00083 0.00000 -0.00527 -0.00513 3.09680 D31 3.05029 -0.00029 0.00000 0.00454 0.00451 3.05480 D32 -1.15104 -0.00033 0.00000 0.00554 0.00551 -1.14554 D33 0.93613 -0.00022 0.00000 0.00481 0.00478 0.94091 D34 1.04114 -0.00052 0.00000 -0.01255 -0.01265 1.02849 D35 3.12299 -0.00056 0.00000 -0.01155 -0.01166 3.11133 D36 -1.07302 -0.00045 0.00000 -0.01228 -0.01239 -1.08540 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.100733 0.001800 NO RMS Displacement 0.030244 0.001200 NO Predicted change in Energy=-5.625773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957571 0.094189 1.051914 2 6 0 0.481240 -0.370118 0.804975 3 6 0 1.460140 -0.371411 2.009780 4 6 0 2.193519 0.966724 2.138792 5 1 0 2.812101 1.123690 1.246781 6 1 0 1.491000 1.802234 2.221805 7 1 0 2.844531 0.976971 3.017686 8 1 0 -1.500012 0.136193 0.100455 9 1 0 -1.486570 -0.592133 1.716905 10 1 0 -0.996663 1.092037 1.503246 11 1 0 0.944668 0.252945 0.028729 12 1 0 0.442246 -1.387665 0.395397 13 6 0 2.469138 -1.515566 1.873201 14 1 0 1.965080 -2.486275 1.868129 15 1 0 3.013776 -1.405820 0.926224 16 1 0 3.195851 -1.504495 2.691137 17 17 0 0.552674 -0.665845 3.604774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531906 0.000000 3 C 2.641896 1.552354 0.000000 4 C 3.445575 2.549140 1.531370 0.000000 5 H 3.912579 2.803493 2.155294 1.096798 0.000000 6 H 3.206488 2.783188 2.184180 1.094760 1.776627 7 H 4.370303 3.506549 2.179575 1.093791 1.777268 8 H 1.096030 2.162881 3.558888 4.299624 4.569851 9 H 1.092287 2.180179 2.969444 4.018840 4.652273 10 H 1.095869 2.193097 2.904159 3.255285 3.817521 11 H 2.165785 1.097966 2.140115 2.553717 2.393565 12 H 2.141587 1.097578 2.162200 3.413140 3.556399 13 C 3.874036 2.530790 1.531607 2.511627 2.734172 14 H 3.983326 2.794673 2.178917 3.471116 3.759703 15 H 4.247048 2.738817 2.158212 2.787850 2.557704 16 H 4.742759 3.494787 2.181931 2.723359 3.023373 17 Cl 3.061958 2.816280 1.858546 2.739846 3.723920 6 7 8 9 10 6 H 0.000000 7 H 1.773847 0.000000 8 H 4.027651 5.300208 0.000000 9 H 3.854069 4.786706 1.773006 0.000000 10 H 2.684991 4.130562 1.770543 1.766943 0.000000 11 H 2.740138 3.614908 2.448517 3.078151 2.578186 12 H 3.822448 4.270699 2.486262 2.469734 3.073550 13 C 3.476504 2.768304 4.650278 4.065068 4.352957 14 H 4.329105 3.753530 4.691361 3.940118 4.659332 15 H 3.780077 3.174988 4.840865 4.641161 4.759817 16 H 3.749833 2.527397 5.608442 4.868943 5.072499 17 Cl 2.980684 2.880299 4.139691 2.779928 3.147541 11 12 13 14 15 11 H 0.000000 12 H 1.754558 0.000000 13 C 2.975519 2.511683 0.000000 14 H 3.453687 2.386400 1.093789 0.000000 15 H 2.799679 2.625808 1.097926 1.776043 0.000000 16 H 3.904464 3.586978 1.094191 1.776522 1.777022 17 Cl 3.712941 3.291401 2.719045 2.885272 3.712037 16 17 16 H 0.000000 17 Cl 2.919667 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8856705 2.4500845 1.8927664 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3780674069 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000976 0.020426 -0.005845 Rot= 0.999980 -0.005654 0.002470 -0.001573 Ang= -0.73 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.366845753 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001144785 0.003964518 -0.000953394 2 6 -0.002790207 -0.005236706 0.002236759 3 6 0.004555187 -0.000091560 -0.003685742 4 6 -0.003076947 0.001197839 0.002594686 5 1 -0.000028030 0.000094021 -0.000048577 6 1 -0.000010795 0.000090696 -0.000042081 7 1 -0.000007779 0.000015461 -0.000002934 8 1 0.000038638 0.000046170 -0.000023052 9 1 0.000035895 0.000026700 0.000010637 10 1 0.000017587 0.000051092 -0.000043391 11 1 0.000062493 -0.000094578 -0.000118723 12 1 -0.000120236 -0.000032452 0.000066611 13 6 0.000062802 0.000153597 0.000052948 14 1 0.000023641 -0.000058251 -0.000035900 15 1 -0.000018838 -0.000052655 -0.000000528 16 1 -0.000035856 0.000012083 -0.000008787 17 17 0.000147659 -0.000085974 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005236706 RMS 0.001470466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003788807 RMS 0.000726790 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.61D-04 DEPred=-5.63D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.2810D+00 6.2149D-01 Trust test= 9.96D-01 RLast= 2.07D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00393 0.00437 0.01563 0.03664 Eigenvalues --- 0.04450 0.04985 0.05132 0.05276 0.05461 Eigenvalues --- 0.05529 0.05635 0.06835 0.07903 0.07999 Eigenvalues --- 0.12075 0.13066 0.13251 0.13849 0.14008 Eigenvalues --- 0.14678 0.15416 0.15805 0.16263 0.16589 Eigenvalues --- 0.17872 0.18713 0.19283 0.25176 0.28505 Eigenvalues --- 0.29045 0.30909 0.32303 0.33543 0.33760 Eigenvalues --- 0.34007 0.34101 0.34164 0.34278 0.34380 Eigenvalues --- 0.34538 0.34667 0.34771 0.347911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.89625946D-06 EMin= 3.15952644D-03 Quartic linear search produced a step of 0.03756. Iteration 1 RMS(Cart)= 0.00224162 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89488 -0.00008 -0.00000 -0.00016 -0.00016 2.89472 R2 2.07120 0.00000 -0.00001 0.00002 0.00002 2.07121 R3 2.06412 -0.00003 -0.00001 -0.00012 -0.00013 2.06399 R4 2.07089 0.00003 0.00001 0.00018 0.00018 2.07108 R5 2.93352 0.00010 -0.00022 0.00028 0.00006 2.93358 R6 2.07486 0.00006 0.00002 0.00004 0.00005 2.07491 R7 2.07412 0.00001 -0.00000 0.00010 0.00010 2.07422 R8 2.89387 -0.00006 -0.00000 -0.00009 -0.00009 2.89378 R9 2.89432 -0.00002 -0.00000 0.00025 0.00025 2.89457 R10 3.51214 -0.00006 -0.00000 -0.00144 -0.00144 3.51070 R11 2.07265 0.00004 -0.00001 0.00006 0.00005 2.07270 R12 2.06880 0.00007 -0.00002 0.00029 0.00027 2.06907 R13 2.06696 -0.00001 -0.00000 -0.00002 -0.00002 2.06695 R14 2.06696 0.00004 -0.00001 0.00013 0.00012 2.06708 R15 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 R16 2.06772 -0.00003 0.00000 -0.00009 -0.00008 2.06764 A1 1.91401 -0.00004 0.00007 -0.00009 -0.00003 1.91399 A2 1.94182 0.00001 -0.00003 -0.00017 -0.00021 1.94161 A3 1.95614 -0.00003 0.00000 0.00004 0.00004 1.95618 A4 1.88903 0.00005 -0.00002 0.00057 0.00055 1.88959 A5 1.88071 -0.00001 -0.00002 -0.00048 -0.00050 1.88020 A6 1.87981 0.00002 0.00000 0.00015 0.00015 1.87997 A7 2.05716 0.00013 -0.00017 0.00005 -0.00013 2.05703 A8 1.91601 -0.00151 0.00134 0.00059 0.00193 1.91794 A9 1.88365 0.00139 -0.00112 -0.00078 -0.00190 1.88175 A10 1.85773 0.00005 -0.00019 0.00120 0.00101 1.85874 A11 1.88730 -0.00008 0.00014 -0.00096 -0.00084 1.88647 A12 1.85174 -0.00000 0.00004 -0.00012 -0.00007 1.85168 A13 1.94620 -0.00057 0.00053 -0.00076 -0.00024 1.94596 A14 1.92499 -0.00000 -0.00001 -0.00040 -0.00041 1.92458 A15 1.93724 0.00014 -0.00024 0.00135 0.00110 1.93833 A16 1.92281 0.00173 -0.00148 0.00003 -0.00145 1.92136 A17 1.87545 -0.00120 0.00116 0.00014 0.00130 1.87675 A18 1.85443 -0.00007 0.00003 -0.00032 -0.00027 1.85416 A19 1.90354 0.00006 -0.00002 0.00022 0.00020 1.90374 A20 1.94546 0.00004 0.00004 0.00034 0.00037 1.94583 A21 1.94005 0.00001 -0.00004 0.00034 0.00030 1.94035 A22 1.89058 -0.00009 0.00005 -0.00110 -0.00105 1.88953 A23 1.89281 -0.00001 -0.00002 0.00031 0.00030 1.89311 A24 1.89005 -0.00002 -0.00002 -0.00015 -0.00016 1.88989 A25 1.93884 0.00007 -0.00001 0.00051 0.00050 1.93934 A26 1.90608 0.00004 0.00000 0.00032 0.00032 1.90640 A27 1.94262 -0.00005 -0.00000 -0.00035 -0.00036 1.94226 A28 1.88948 -0.00007 0.00003 -0.00054 -0.00050 1.88897 A29 1.89496 -0.00001 -0.00000 -0.00008 -0.00008 1.89488 A30 1.89049 0.00001 -0.00002 0.00012 0.00010 1.89060 D1 3.04464 -0.00078 0.00013 0.00265 0.00278 3.04743 D2 0.91484 0.00033 -0.00061 0.00048 -0.00014 0.91470 D3 -1.09604 0.00037 -0.00077 0.00074 -0.00003 -1.09606 D4 -1.14927 -0.00074 0.00013 0.00319 0.00332 -1.14595 D5 3.00411 0.00037 -0.00061 0.00102 0.00040 3.00451 D6 0.99324 0.00041 -0.00078 0.00129 0.00051 0.99375 D7 0.95665 -0.00072 0.00011 0.00330 0.00340 0.96006 D8 -1.17315 0.00039 -0.00063 0.00113 0.00049 -1.17267 D9 3.09916 0.00042 -0.00080 0.00139 0.00060 3.09976 D10 -1.57079 0.00379 0.00000 0.00000 -0.00000 -1.57079 D11 2.57015 0.00197 0.00153 0.00077 0.00231 2.57245 D12 0.51967 0.00198 0.00165 0.00058 0.00223 0.52189 D13 0.58851 0.00191 0.00151 0.00182 0.00333 0.59184 D14 -1.55374 0.00010 0.00304 0.00259 0.00564 -1.54810 D15 2.67897 0.00010 0.00315 0.00240 0.00555 2.68452 D16 2.57174 0.00190 0.00153 0.00182 0.00335 2.57509 D17 0.42949 0.00008 0.00306 0.00259 0.00566 0.43515 D18 -1.62099 0.00009 0.00318 0.00241 0.00558 -1.61541 D19 -1.10436 -0.00056 0.00029 0.00325 0.00354 -1.10083 D20 0.98231 -0.00061 0.00037 0.00222 0.00260 0.98491 D21 3.09273 -0.00060 0.00034 0.00250 0.00285 3.09558 D22 1.03913 0.00026 -0.00041 0.00223 0.00183 1.04096 D23 3.12581 0.00021 -0.00033 0.00121 0.00089 3.12669 D24 -1.04696 0.00022 -0.00035 0.00149 0.00114 -1.04582 D25 3.05222 0.00041 -0.00047 0.00195 0.00147 3.05369 D26 -1.14429 0.00036 -0.00039 0.00093 0.00053 -1.14376 D27 0.96613 0.00037 -0.00041 0.00121 0.00079 0.96692 D28 -1.07250 0.00012 -0.00020 -0.00124 -0.00144 -1.07393 D29 1.01035 0.00010 -0.00017 -0.00139 -0.00155 1.00880 D30 3.09680 0.00011 -0.00019 -0.00125 -0.00143 3.09537 D31 3.05480 -0.00034 0.00017 -0.00003 0.00014 3.05494 D32 -1.14554 -0.00036 0.00021 -0.00017 0.00003 -1.14551 D33 0.94091 -0.00035 0.00018 -0.00003 0.00015 0.94105 D34 1.02849 0.00024 -0.00048 -0.00003 -0.00051 1.02797 D35 3.11133 0.00023 -0.00044 -0.00018 -0.00062 3.11071 D36 -1.08540 0.00024 -0.00047 -0.00004 -0.00051 -1.08591 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007596 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-2.176209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957447 0.095193 1.051120 2 6 0 0.481152 -0.369996 0.805148 3 6 0 1.459159 -0.371718 2.010716 4 6 0 2.193024 0.966087 2.139818 5 1 0 2.809555 1.124406 1.246595 6 1 0 1.491051 1.802046 2.224778 7 1 0 2.845725 0.975572 3.017456 8 1 0 -1.500061 0.134711 0.099641 9 1 0 -1.486036 -0.589035 1.718478 10 1 0 -0.996343 1.094607 1.499226 11 1 0 0.946282 0.249700 0.027187 12 1 0 0.439813 -1.388654 0.398436 13 6 0 2.469452 -1.514747 1.872825 14 1 0 1.966937 -2.486324 1.867366 15 1 0 3.013530 -1.404140 0.925649 16 1 0 3.196407 -1.503068 2.690481 17 17 0 0.552949 -0.668984 3.605010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531819 0.000000 3 C 2.641745 1.552384 0.000000 4 C 3.445169 2.548916 1.531322 0.000000 5 H 3.909961 2.801709 2.155421 1.096824 0.000000 6 H 3.207174 2.784423 2.184511 1.094903 1.776089 7 H 4.371003 3.506575 2.179743 1.093781 1.777473 8 H 1.096039 2.162792 3.558884 4.300277 4.568127 9 H 1.092219 2.179904 2.967626 4.016394 4.648727 10 H 1.095966 2.193125 2.905378 3.255601 3.814389 11 H 2.167140 1.097994 2.140932 2.555541 2.392457 12 H 2.140125 1.097628 2.161636 3.413352 3.556757 13 C 3.874370 2.530559 1.531738 2.510426 2.733673 14 H 3.985287 2.795480 2.179438 3.470517 3.759353 15 H 4.246458 2.738049 2.158549 2.786649 2.556983 16 H 4.743043 3.494417 2.181758 2.721532 3.022927 17 Cl 3.063922 2.816696 1.857783 2.740455 3.724331 6 7 8 9 10 6 H 0.000000 7 H 1.773849 0.000000 8 H 4.030256 5.301561 0.000000 9 H 3.851838 4.785342 1.773312 0.000000 10 H 2.685893 4.132878 1.770303 1.767067 0.000000 11 H 2.745170 3.616142 2.450115 3.078979 2.579643 12 H 3.823767 4.270509 2.484558 2.467954 3.072600 13 C 3.475954 2.766487 4.649938 4.065299 4.354313 14 H 4.329472 3.752293 4.691988 3.942702 4.662577 15 H 3.779591 3.172829 4.839716 4.641020 4.759392 16 H 3.748186 2.524589 5.608171 4.868832 5.074067 17 Cl 2.981789 2.882119 4.141060 2.779003 3.153551 11 12 13 14 15 11 H 0.000000 12 H 1.754577 0.000000 13 C 2.973164 2.511804 0.000000 14 H 3.451641 2.386366 1.093852 0.000000 15 H 2.795700 2.627206 1.097906 1.775756 0.000000 16 H 3.902358 3.586833 1.094149 1.776488 1.777037 17 Cl 3.714769 3.288288 2.718228 2.884700 3.711318 16 17 16 H 0.000000 17 Cl 2.918892 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8864678 2.4495090 1.8922280 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3796715712 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000143 0.001378 0.000669 Rot= 1.000000 -0.000401 0.000041 -0.000109 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366848158 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001220181 0.004301611 -0.001001895 2 6 -0.002970226 -0.005694749 0.002400267 3 6 0.004929612 -0.000092865 -0.004016515 4 6 -0.003235194 0.001481907 0.002629715 5 1 0.000005283 0.000012655 -0.000004073 6 1 -0.000002924 0.000010907 -0.000004517 7 1 -0.000000486 0.000002448 -0.000000405 8 1 0.000017193 0.000003880 -0.000001477 9 1 0.000005197 0.000001379 0.000001162 10 1 0.000001681 0.000010531 -0.000023008 11 1 -0.000002037 -0.000018581 -0.000004847 12 1 -0.000009888 -0.000021602 -0.000001674 13 6 0.000021461 0.000025452 0.000010974 14 1 -0.000001697 -0.000013269 -0.000011250 15 1 -0.000005656 -0.000009367 0.000002364 16 1 -0.000006265 -0.000005397 0.000002476 17 17 0.000033766 0.000005060 0.000022703 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694749 RMS 0.001584458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003952622 RMS 0.000756470 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.41D-06 DEPred=-2.18D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.2810D+00 4.7694D-02 Trust test= 1.11D+00 RLast= 1.59D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00309 0.00393 0.00443 0.01498 0.03668 Eigenvalues --- 0.04452 0.04989 0.05124 0.05276 0.05426 Eigenvalues --- 0.05489 0.05637 0.06879 0.07832 0.07981 Eigenvalues --- 0.12080 0.13066 0.13224 0.13754 0.14032 Eigenvalues --- 0.14705 0.15369 0.15790 0.16301 0.16588 Eigenvalues --- 0.17880 0.18726 0.19236 0.25017 0.28088 Eigenvalues --- 0.29047 0.30898 0.32202 0.33530 0.33747 Eigenvalues --- 0.33984 0.34097 0.34157 0.34278 0.34376 Eigenvalues --- 0.34565 0.34666 0.34706 0.348331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.47500205D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14494 -0.14494 Iteration 1 RMS(Cart)= 0.00073002 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89472 -0.00002 -0.00002 -0.00005 -0.00007 2.89465 R2 2.07121 -0.00001 0.00000 -0.00003 -0.00003 2.07119 R3 2.06399 -0.00000 -0.00002 -0.00000 -0.00002 2.06397 R4 2.07108 0.00000 0.00003 0.00000 0.00003 2.07111 R5 2.93358 0.00003 0.00001 -0.00001 -0.00001 2.93357 R6 2.07491 -0.00001 0.00001 -0.00004 -0.00003 2.07487 R7 2.07422 0.00002 0.00001 0.00008 0.00009 2.07431 R8 2.89378 -0.00001 -0.00001 -0.00001 -0.00003 2.89375 R9 2.89457 0.00001 0.00004 -0.00002 0.00002 2.89458 R10 3.51070 0.00000 -0.00021 0.00019 -0.00002 3.51068 R11 2.07270 0.00001 0.00001 0.00002 0.00003 2.07273 R12 2.06907 0.00001 0.00004 -0.00001 0.00003 2.06910 R13 2.06695 -0.00000 -0.00000 -0.00000 -0.00000 2.06694 R14 2.06708 0.00001 0.00002 0.00003 0.00005 2.06713 R15 2.07474 -0.00001 -0.00001 -0.00001 -0.00002 2.07473 R16 2.06764 -0.00000 -0.00001 -0.00000 -0.00001 2.06763 A1 1.91399 -0.00002 -0.00000 -0.00018 -0.00018 1.91381 A2 1.94161 0.00000 -0.00003 0.00008 0.00005 1.94166 A3 1.95618 -0.00000 0.00001 0.00000 0.00001 1.95619 A4 1.88959 0.00001 0.00008 0.00006 0.00014 1.88973 A5 1.88020 -0.00000 -0.00007 -0.00007 -0.00015 1.88006 A6 1.87997 0.00001 0.00002 0.00011 0.00013 1.88010 A7 2.05703 0.00011 -0.00002 0.00029 0.00027 2.05730 A8 1.91794 -0.00158 0.00028 -0.00008 0.00020 1.91814 A9 1.88175 0.00150 -0.00028 -0.00005 -0.00032 1.88142 A10 1.85874 0.00004 0.00015 -0.00000 0.00014 1.85889 A11 1.88647 -0.00008 -0.00012 -0.00012 -0.00024 1.88623 A12 1.85168 -0.00000 -0.00001 -0.00008 -0.00009 1.85159 A13 1.94596 -0.00053 -0.00004 0.00005 0.00001 1.94597 A14 1.92458 -0.00004 -0.00006 0.00001 -0.00005 1.92453 A15 1.93833 0.00006 0.00016 0.00007 0.00023 1.93856 A16 1.92136 0.00182 -0.00021 0.00021 -0.00000 1.92136 A17 1.87675 -0.00128 0.00019 -0.00033 -0.00014 1.87662 A18 1.85416 0.00000 -0.00004 -0.00002 -0.00006 1.85409 A19 1.90374 0.00001 0.00003 0.00008 0.00011 1.90385 A20 1.94583 0.00000 0.00005 -0.00003 0.00003 1.94586 A21 1.94035 0.00000 0.00004 -0.00002 0.00002 1.94038 A22 1.88953 -0.00001 -0.00015 0.00003 -0.00012 1.88941 A23 1.89311 -0.00001 0.00004 -0.00007 -0.00003 1.89308 A24 1.88989 -0.00000 -0.00002 0.00001 -0.00002 1.88987 A25 1.93934 0.00000 0.00007 -0.00008 -0.00001 1.93933 A26 1.90640 0.00001 0.00005 0.00001 0.00006 1.90646 A27 1.94226 0.00000 -0.00005 0.00008 0.00002 1.94229 A28 1.88897 -0.00001 -0.00007 -0.00006 -0.00014 1.88884 A29 1.89488 -0.00000 -0.00001 0.00000 -0.00001 1.89487 A30 1.89060 0.00000 0.00001 0.00005 0.00007 1.89066 D1 3.04743 -0.00081 0.00040 0.00131 0.00171 3.04914 D2 0.91470 0.00040 -0.00002 0.00116 0.00114 0.91584 D3 -1.09606 0.00041 -0.00000 0.00132 0.00132 -1.09474 D4 -1.14595 -0.00081 0.00048 0.00132 0.00180 -1.14414 D5 3.00451 0.00040 0.00006 0.00117 0.00123 3.00574 D6 0.99375 0.00041 0.00007 0.00133 0.00141 0.99516 D7 0.96006 -0.00080 0.00049 0.00152 0.00201 0.96207 D8 -1.17267 0.00042 0.00007 0.00137 0.00144 -1.17123 D9 3.09976 0.00042 0.00009 0.00153 0.00162 3.10137 D10 -1.57079 0.00395 -0.00000 0.00000 0.00000 -1.57079 D11 2.57245 0.00203 0.00033 -0.00031 0.00003 2.57248 D12 0.52189 0.00201 0.00032 -0.00033 -0.00001 0.52189 D13 0.59184 0.00195 0.00048 0.00010 0.00058 0.59242 D14 -1.54810 0.00002 0.00082 -0.00021 0.00061 -1.54749 D15 2.68452 0.00001 0.00081 -0.00023 0.00057 2.68510 D16 2.57509 0.00193 0.00049 -0.00005 0.00044 2.57553 D17 0.43515 -0.00000 0.00082 -0.00036 0.00046 0.43562 D18 -1.61541 -0.00001 0.00081 -0.00038 0.00043 -1.61498 D19 -1.10083 -0.00065 0.00051 -0.00030 0.00021 -1.10062 D20 0.98491 -0.00065 0.00038 -0.00023 0.00015 0.98506 D21 3.09558 -0.00065 0.00041 -0.00025 0.00016 3.09574 D22 1.04096 0.00021 0.00026 -0.00011 0.00016 1.04112 D23 3.12669 0.00020 0.00013 -0.00003 0.00010 3.12679 D24 -1.04582 0.00021 0.00017 -0.00006 0.00011 -1.04571 D25 3.05369 0.00045 0.00021 -0.00021 0.00001 3.05370 D26 -1.14376 0.00044 0.00008 -0.00013 -0.00005 -1.14381 D27 0.96692 0.00045 0.00011 -0.00016 -0.00004 0.96688 D28 -1.07393 0.00017 -0.00021 0.00066 0.00045 -1.07348 D29 1.00880 0.00016 -0.00022 0.00054 0.00032 1.00912 D30 3.09537 0.00017 -0.00021 0.00066 0.00045 3.09582 D31 3.05494 -0.00037 0.00002 0.00045 0.00047 3.05541 D32 -1.14551 -0.00038 0.00000 0.00033 0.00033 -1.14517 D33 0.94105 -0.00037 0.00002 0.00045 0.00047 0.94153 D34 1.02797 0.00022 -0.00007 0.00074 0.00066 1.02864 D35 3.11071 0.00021 -0.00009 0.00062 0.00053 3.11124 D36 -1.08591 0.00022 -0.00007 0.00074 0.00066 -1.08525 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003618 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-1.098841D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957532 0.095255 1.050976 2 6 0 0.481116 -0.369805 0.805282 3 6 0 1.459166 -0.371724 2.010811 4 6 0 2.193030 0.966044 2.140128 5 1 0 2.809413 1.124733 1.246848 6 1 0 1.491073 1.802003 2.225414 7 1 0 2.845888 0.975336 3.017648 8 1 0 -1.500276 0.133085 0.099521 9 1 0 -1.485696 -0.588058 1.719591 10 1 0 -0.996651 1.095470 1.497312 11 1 0 0.946359 0.249495 0.027100 12 1 0 0.439592 -1.388617 0.398848 13 6 0 2.469459 -1.514728 1.872606 14 1 0 1.966892 -2.486301 1.866510 15 1 0 3.013731 -1.403787 0.925590 16 1 0 3.196199 -1.503519 2.690450 17 17 0 0.553385 -0.669226 3.605295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531781 0.000000 3 C 2.641927 1.552380 0.000000 4 C 3.445368 2.548913 1.531308 0.000000 5 H 3.909995 2.801713 2.155503 1.096841 0.000000 6 H 3.207485 2.784518 2.184528 1.094918 1.776037 7 H 4.371309 3.506582 2.179746 1.093779 1.777465 8 H 1.096025 2.162617 3.558954 4.300978 4.568714 9 H 1.092208 2.179895 2.967123 4.015608 4.648129 10 H 1.095982 2.193110 2.906437 3.256383 3.814408 11 H 2.167236 1.097976 2.141025 2.555879 2.392655 12 H 2.139884 1.097675 2.161487 3.413361 3.556977 13 C 3.874453 2.530521 1.531748 2.510420 2.733843 14 H 3.985195 2.795227 2.179460 3.470546 3.759441 15 H 4.246619 2.738199 2.158595 2.786530 2.557023 16 H 4.743145 3.494401 2.181777 2.721753 3.023458 17 Cl 3.064611 2.816904 1.857774 2.740302 3.724275 6 7 8 9 10 6 H 0.000000 7 H 1.773849 0.000000 8 H 4.031486 5.302264 0.000000 9 H 3.850896 4.784535 1.773383 0.000000 10 H 2.686650 4.134122 1.770210 1.767156 0.000000 11 H 2.745829 3.616411 2.450474 3.079109 2.579241 12 H 3.823874 4.270439 2.483599 2.468196 3.072476 13 C 3.475977 2.766449 4.649507 4.065143 4.355215 14 H 4.329523 3.752424 4.690916 3.942751 4.663474 15 H 3.779566 3.172555 4.839486 4.641196 4.759865 16 H 3.748358 2.524777 5.607875 4.868344 5.075265 17 Cl 2.981661 2.881923 4.141459 2.778547 3.156003 11 12 13 14 15 11 H 0.000000 12 H 1.754543 0.000000 13 C 2.972912 2.511618 0.000000 14 H 3.451014 2.385705 1.093876 0.000000 15 H 2.795470 2.627523 1.097898 1.775680 0.000000 16 H 3.902341 3.586575 1.094141 1.776494 1.777068 17 Cl 3.715098 3.288127 2.718166 2.884985 3.711294 16 17 16 H 0.000000 17 Cl 2.918467 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8865969 2.4490782 1.8920456 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3732736223 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000079 0.000179 0.000353 Rot= 1.000000 -0.000039 -0.000034 -0.000012 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366848280 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001241094 0.004361298 -0.000999348 2 6 -0.002980534 -0.005815596 0.002403270 3 6 0.004952971 -0.000063841 -0.004014618 4 6 -0.003223917 0.001514610 0.002614614 5 1 0.000000960 -0.000000185 0.000000536 6 1 -0.000002295 -0.000000263 0.000000530 7 1 -0.000000270 0.000001063 0.000001059 8 1 0.000001714 -0.000001286 -0.000003313 9 1 0.000001036 -0.000001801 -0.000002885 10 1 -0.000002296 -0.000000459 -0.000005480 11 1 -0.000001552 0.000002462 0.000001403 12 1 0.000001128 0.000000370 -0.000001980 13 6 0.000005431 0.000001192 0.000002308 14 1 0.000001012 -0.000000718 -0.000000055 15 1 -0.000000373 0.000000483 0.000000202 16 1 -0.000001001 0.000000010 0.000000584 17 17 0.000006892 0.000002659 0.000003172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815596 RMS 0.001597901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003959493 RMS 0.000757643 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-07 DEPred=-1.10D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.10D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00287 0.00395 0.00446 0.01547 0.03743 Eigenvalues --- 0.04445 0.04990 0.05159 0.05262 0.05385 Eigenvalues --- 0.05477 0.05642 0.06786 0.07722 0.07979 Eigenvalues --- 0.12089 0.13064 0.13213 0.13748 0.14022 Eigenvalues --- 0.14778 0.15306 0.15778 0.16319 0.16610 Eigenvalues --- 0.17913 0.18771 0.19190 0.23754 0.27496 Eigenvalues --- 0.29044 0.30858 0.31790 0.33508 0.33751 Eigenvalues --- 0.33989 0.34079 0.34168 0.34279 0.34369 Eigenvalues --- 0.34550 0.34671 0.34681 0.348471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.26123246D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18101 -0.19372 0.01271 Iteration 1 RMS(Cart)= 0.00012755 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89465 -0.00000 -0.00001 -0.00001 -0.00002 2.89463 R2 2.07119 0.00000 -0.00001 0.00001 0.00000 2.07119 R3 2.06397 -0.00000 -0.00000 -0.00000 -0.00000 2.06397 R4 2.07111 -0.00000 0.00000 -0.00000 -0.00000 2.07110 R5 2.93357 0.00001 -0.00000 0.00003 0.00003 2.93361 R6 2.07487 -0.00000 -0.00001 0.00000 -0.00000 2.07487 R7 2.07431 0.00000 0.00001 -0.00001 0.00000 2.07431 R8 2.89375 -0.00000 -0.00000 0.00001 0.00001 2.89376 R9 2.89458 0.00000 0.00000 0.00000 0.00000 2.89459 R10 3.51068 -0.00000 0.00002 -0.00005 -0.00003 3.51065 R11 2.07273 0.00000 0.00000 0.00000 0.00001 2.07273 R12 2.06910 0.00000 0.00000 -0.00000 0.00000 2.06910 R13 2.06694 0.00000 -0.00000 0.00000 0.00000 2.06694 R14 2.06713 0.00000 0.00001 -0.00000 0.00000 2.06713 R15 2.07473 -0.00000 -0.00000 -0.00000 -0.00000 2.07472 R16 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06762 A1 1.91381 -0.00000 -0.00003 -0.00002 -0.00006 1.91375 A2 1.94166 -0.00000 0.00001 0.00000 0.00001 1.94167 A3 1.95619 0.00000 0.00000 0.00003 0.00003 1.95622 A4 1.88973 0.00000 0.00002 -0.00002 0.00000 1.88973 A5 1.88006 -0.00000 -0.00002 -0.00001 -0.00003 1.88003 A6 1.88010 0.00000 0.00002 0.00002 0.00004 1.88014 A7 2.05730 0.00006 0.00005 0.00005 0.00010 2.05740 A8 1.91814 -0.00157 0.00001 -0.00006 -0.00005 1.91809 A9 1.88142 0.00152 -0.00003 0.00002 -0.00001 1.88141 A10 1.85889 0.00004 0.00001 -0.00004 -0.00002 1.85886 A11 1.88623 -0.00006 -0.00003 0.00002 -0.00001 1.88621 A12 1.85159 -0.00001 -0.00001 0.00001 -0.00000 1.85159 A13 1.94597 -0.00053 0.00001 -0.00008 -0.00007 1.94590 A14 1.92453 -0.00003 -0.00000 0.00003 0.00003 1.92456 A15 1.93856 0.00003 0.00003 0.00004 0.00007 1.93863 A16 1.92136 0.00181 0.00002 -0.00001 0.00001 1.92137 A17 1.87662 -0.00127 -0.00004 -0.00000 -0.00004 1.87657 A18 1.85409 0.00001 -0.00001 0.00002 0.00001 1.85410 A19 1.90385 -0.00000 0.00002 -0.00002 -0.00000 1.90385 A20 1.94586 -0.00000 -0.00000 -0.00001 -0.00001 1.94584 A21 1.94038 0.00000 0.00000 0.00002 0.00002 1.94040 A22 1.88941 0.00000 -0.00001 0.00001 0.00000 1.88941 A23 1.89308 -0.00000 -0.00001 -0.00000 -0.00001 1.89307 A24 1.88987 0.00000 -0.00000 0.00001 0.00001 1.88988 A25 1.93933 0.00000 -0.00001 0.00001 0.00000 1.93934 A26 1.90646 -0.00000 0.00001 -0.00000 0.00001 1.90647 A27 1.94229 0.00000 0.00001 -0.00002 -0.00001 1.94228 A28 1.88884 -0.00000 -0.00002 0.00001 -0.00000 1.88883 A29 1.89487 -0.00000 -0.00000 -0.00001 -0.00001 1.89486 A30 1.89066 0.00000 0.00001 0.00000 0.00001 1.89068 D1 3.04914 -0.00082 0.00028 0.00003 0.00031 3.04945 D2 0.91584 0.00041 0.00021 0.00010 0.00031 0.91615 D3 -1.09474 0.00041 0.00024 0.00011 0.00035 -1.09440 D4 -1.14414 -0.00082 0.00028 -0.00000 0.00028 -1.14386 D5 3.00574 0.00041 0.00022 0.00006 0.00028 3.00602 D6 0.99516 0.00041 0.00025 0.00007 0.00032 0.99548 D7 0.96207 -0.00082 0.00032 0.00004 0.00036 0.96243 D8 -1.17123 0.00042 0.00025 0.00010 0.00036 -1.17087 D9 3.10137 0.00041 0.00028 0.00011 0.00040 3.10177 D10 -1.57079 0.00396 0.00000 0.00000 0.00000 -1.57079 D11 2.57248 0.00204 -0.00002 0.00004 0.00001 2.57249 D12 0.52189 0.00202 -0.00003 -0.00003 -0.00006 0.52183 D13 0.59242 0.00194 0.00006 -0.00008 -0.00002 0.59240 D14 -1.54749 0.00002 0.00004 -0.00004 -0.00000 -1.54750 D15 2.68510 0.00000 0.00003 -0.00011 -0.00007 2.68502 D16 2.57553 0.00192 0.00004 -0.00007 -0.00004 2.57549 D17 0.43562 -0.00000 0.00001 -0.00004 -0.00002 0.43559 D18 -1.61498 -0.00002 0.00001 -0.00010 -0.00010 -1.61508 D19 -1.10062 -0.00066 -0.00001 0.00000 -0.00001 -1.10062 D20 0.98506 -0.00066 -0.00001 -0.00001 -0.00001 0.98504 D21 3.09574 -0.00066 -0.00001 0.00001 -0.00000 3.09574 D22 1.04112 0.00020 0.00001 -0.00001 -0.00001 1.04111 D23 3.12679 0.00020 0.00001 -0.00002 -0.00002 3.12677 D24 -1.04571 0.00020 0.00000 -0.00001 -0.00000 -1.04571 D25 3.05370 0.00046 -0.00002 0.00000 -0.00002 3.05369 D26 -1.14381 0.00046 -0.00002 -0.00001 -0.00002 -1.14383 D27 0.96688 0.00046 -0.00002 0.00001 -0.00001 0.96687 D28 -1.07348 0.00017 0.00010 -0.00021 -0.00011 -1.07359 D29 1.00912 0.00017 0.00008 -0.00019 -0.00011 1.00901 D30 3.09582 0.00017 0.00010 -0.00020 -0.00010 3.09572 D31 3.05541 -0.00037 0.00008 -0.00013 -0.00005 3.05536 D32 -1.14517 -0.00037 0.00006 -0.00011 -0.00005 -1.14522 D33 0.94153 -0.00037 0.00008 -0.00012 -0.00004 0.94149 D34 1.02864 0.00020 0.00013 -0.00014 -0.00001 1.02863 D35 3.11124 0.00020 0.00010 -0.00011 -0.00001 3.11123 D36 -1.08525 0.00020 0.00013 -0.00012 0.00000 -1.08524 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.320045D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,8) 1.096 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,10) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5524 -DE/DX = 0.0 ! ! R6 R(2,11) 1.098 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5313 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5317 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8578 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6531 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2488 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0814 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.2734 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7193 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7217 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8748 -DE/DX = 0.0001 ! ! A8 A(1,2,11) 109.9012 -DE/DX = -0.0016 ! ! A9 A(1,2,12) 107.7977 -DE/DX = 0.0015 ! ! A10 A(3,2,11) 106.5063 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.0727 -DE/DX = -0.0001 ! ! A12 A(11,2,12) 106.0883 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4961 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 110.2676 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.0712 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.0856 -DE/DX = 0.0018 ! ! A17 A(4,3,17) 107.5223 -DE/DX = -0.0013 ! ! A18 A(13,3,17) 106.2318 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0826 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4894 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1754 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2553 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4655 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2816 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1156 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2323 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.2849 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2223 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5678 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.327 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 174.7028 -DE/DX = -0.0008 ! ! D2 D(8,1,2,11) 52.4739 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -62.7241 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -65.5546 -DE/DX = -0.0008 ! ! D5 D(9,1,2,11) 172.2165 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 57.0184 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 55.1226 -DE/DX = -0.0008 ! ! D8 D(10,1,2,11) -67.1063 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) 177.6956 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -89.9998 -DE/DX = 0.004 ! ! D11 D(1,2,3,13) 147.3922 -DE/DX = 0.002 ! ! D12 D(1,2,3,17) 29.9018 -DE/DX = 0.002 ! ! D13 D(11,2,3,4) 33.9431 -DE/DX = 0.0019 ! ! D14 D(11,2,3,13) -88.6649 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 153.8447 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 147.5669 -DE/DX = 0.0019 ! ! D17 D(12,2,3,13) 24.959 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -92.5315 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.0606 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) 56.4395 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 177.3731 -DE/DX = -0.0007 ! ! D22 D(13,3,4,5) 59.6516 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.1518 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.9147 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 174.9643 -DE/DX = 0.0005 ! ! D26 D(17,3,4,6) -65.5356 -DE/DX = 0.0005 ! ! D27 D(17,3,4,7) 55.398 -DE/DX = 0.0005 ! ! D28 D(2,3,13,14) -61.5059 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 57.8185 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) 177.3774 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 175.0621 -DE/DX = -0.0004 ! ! D32 D(4,3,13,15) -65.6135 -DE/DX = -0.0004 ! ! D33 D(4,3,13,16) 53.9454 -DE/DX = -0.0004 ! ! D34 D(17,3,13,14) 58.9366 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 178.261 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -62.1801 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01243883 RMS(Int)= 0.00787007 Iteration 2 RMS(Cart)= 0.00009613 RMS(Int)= 0.00786986 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00786986 Iteration 1 RMS(Cart)= 0.00832615 RMS(Int)= 0.00524907 Iteration 2 RMS(Cart)= 0.00556905 RMS(Int)= 0.00580163 Iteration 3 RMS(Cart)= 0.00372167 RMS(Int)= 0.00667379 Iteration 4 RMS(Cart)= 0.00248571 RMS(Int)= 0.00740470 Iteration 5 RMS(Cart)= 0.00165959 RMS(Int)= 0.00794003 Iteration 6 RMS(Cart)= 0.00110777 RMS(Int)= 0.00831417 Iteration 7 RMS(Cart)= 0.00073931 RMS(Int)= 0.00857030 Iteration 8 RMS(Cart)= 0.00049335 RMS(Int)= 0.00874381 Iteration 9 RMS(Cart)= 0.00032920 RMS(Int)= 0.00886068 Iteration 10 RMS(Cart)= 0.00021965 RMS(Int)= 0.00893912 Iteration 11 RMS(Cart)= 0.00014656 RMS(Int)= 0.00899166 Iteration 12 RMS(Cart)= 0.00009778 RMS(Int)= 0.00902680 Iteration 13 RMS(Cart)= 0.00006524 RMS(Int)= 0.00905028 Iteration 14 RMS(Cart)= 0.00004353 RMS(Int)= 0.00906597 Iteration 15 RMS(Cart)= 0.00002904 RMS(Int)= 0.00907644 Iteration 16 RMS(Cart)= 0.00001938 RMS(Int)= 0.00908343 Iteration 17 RMS(Cart)= 0.00001293 RMS(Int)= 0.00908809 Iteration 18 RMS(Cart)= 0.00000862 RMS(Int)= 0.00909121 Iteration 19 RMS(Cart)= 0.00000575 RMS(Int)= 0.00909328 Iteration 20 RMS(Cart)= 0.00000384 RMS(Int)= 0.00909467 Iteration 21 RMS(Cart)= 0.00000256 RMS(Int)= 0.00909559 Iteration 22 RMS(Cart)= 0.00000171 RMS(Int)= 0.00909621 Iteration 23 RMS(Cart)= 0.00000114 RMS(Int)= 0.00909662 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.00909690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936014 0.122345 1.051442 2 6 0 0.484306 -0.398438 0.810393 3 6 0 1.473401 -0.391867 2.006893 4 6 0 2.153053 0.973653 2.143566 5 1 0 2.762184 1.162016 1.251025 6 1 0 1.418062 1.780297 2.233754 7 1 0 2.805486 1.004238 3.020943 8 1 0 -1.480017 0.162775 0.100809 9 1 0 -1.486318 -0.529640 1.733457 10 1 0 -0.937834 1.131163 1.479946 11 1 0 0.940706 0.216677 0.023694 12 1 0 0.441622 -1.420127 0.411355 13 6 0 2.483698 -1.534389 1.864769 14 1 0 1.981931 -2.506398 1.864685 15 1 0 3.021366 -1.425501 0.913749 16 1 0 3.216012 -1.520412 2.677584 17 17 0 0.583503 -0.680734 3.611866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531871 0.000000 3 C 2.642458 1.552406 0.000000 4 C 3.385233 2.538641 1.531421 0.000000 5 H 3.846741 2.796050 2.155655 1.096881 0.000000 6 H 3.112610 2.764913 2.184680 1.094999 1.776145 7 H 4.319201 3.498843 2.179875 1.093798 1.777463 8 H 1.096027 2.162645 3.558575 4.246125 4.507520 9 H 1.092273 2.180050 2.975514 3.958926 4.598282 10 H 1.096054 2.193277 2.900233 3.165246 3.707221 11 H 2.141786 1.097982 2.141767 2.556688 2.391190 12 H 2.164905 1.097680 2.160469 3.414635 3.571766 13 C 3.885962 2.529755 1.531749 2.545059 2.779358 14 H 4.010743 2.792473 2.179465 3.495399 3.800346 15 H 4.251546 2.739017 2.158601 2.832376 2.622246 16 H 4.752085 3.493915 2.181773 2.763226 3.071880 17 Cl 3.083770 2.817406 1.857768 2.712266 3.703504 6 7 8 9 10 6 H 0.000000 7 H 1.773945 0.000000 8 H 3.945211 5.253644 0.000000 9 H 3.744533 4.736030 1.773420 0.000000 10 H 2.557312 4.050089 1.770242 1.767305 0.000000 11 H 2.749026 3.616788 2.422550 3.061164 2.546737 12 H 3.810156 4.274967 2.508926 2.501574 3.090933 13 C 3.501268 2.808009 4.658643 4.097291 4.354324 14 H 4.339346 3.786785 4.713897 3.994189 4.680267 15 H 3.819704 3.223430 4.842100 4.668372 4.746828 16 H 3.784745 2.580753 5.614764 4.897439 5.071452 17 Cl 2.941489 2.850531 4.158983 2.799179 3.184732 11 12 13 14 15 11 H 0.000000 12 H 1.754563 0.000000 13 C 2.972644 2.509092 0.000000 14 H 3.447975 2.380064 1.093880 0.000000 15 H 2.796085 2.628214 1.097899 1.775681 0.000000 16 H 3.903540 3.583726 1.094142 1.776494 1.777079 17 Cl 3.715901 3.287872 2.718790 2.888129 3.711831 16 17 16 H 0.000000 17 Cl 2.916855 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8998112 2.4334393 1.9041363 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5150806671 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.16D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000670 -0.006595 0.011580 Rot= 0.999997 -0.000912 -0.002012 -0.000676 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367340702 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379784 0.000403117 0.000081179 2 6 -0.001579362 -0.002129516 0.001288548 3 6 -0.000041512 0.002540914 -0.003000036 4 6 0.001338699 -0.000908455 0.000703745 5 1 0.000389805 0.000371208 -0.000103652 6 1 -0.000050522 -0.000809007 -0.000047463 7 1 0.000122392 0.000126509 -0.000061577 8 1 -0.000000032 0.000003930 0.000080387 9 1 -0.000504753 0.000141021 0.000184193 10 1 0.000466711 -0.000218004 -0.000120873 11 1 0.002564655 -0.001302763 -0.000240060 12 1 -0.002762112 0.000423453 0.000343130 13 6 0.001608037 0.003187796 0.000181534 14 1 -0.000336060 0.000451048 0.000086895 15 1 0.000124369 0.000022710 -0.000057467 16 1 0.000098576 -0.000015951 -0.000008855 17 17 -0.001818675 -0.002288010 0.000690371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187796 RMS 0.001151088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003596997 RMS 0.000978290 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00395 0.00446 0.01546 0.03757 Eigenvalues --- 0.04415 0.04988 0.05159 0.05260 0.05385 Eigenvalues --- 0.05475 0.05640 0.06846 0.07687 0.07985 Eigenvalues --- 0.12071 0.13073 0.13211 0.13735 0.14013 Eigenvalues --- 0.14780 0.15305 0.15771 0.16321 0.16610 Eigenvalues --- 0.17907 0.18787 0.19206 0.23675 0.27504 Eigenvalues --- 0.29045 0.30866 0.31809 0.33508 0.33750 Eigenvalues --- 0.33989 0.34079 0.34168 0.34280 0.34369 Eigenvalues --- 0.34550 0.34672 0.34681 0.348471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03275885D-03 EMin= 2.87232162D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03008977 RMS(Int)= 0.00050903 Iteration 2 RMS(Cart)= 0.00056101 RMS(Int)= 0.00011851 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011851 Iteration 1 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000182 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89482 -0.00017 0.00000 -0.00055 -0.00055 2.89427 R2 2.07119 -0.00007 0.00000 -0.00013 -0.00013 2.07107 R3 2.06410 0.00029 0.00000 -0.00012 -0.00012 2.06398 R4 2.07124 -0.00025 0.00000 0.00001 0.00001 2.07126 R5 2.93362 -0.00032 0.00000 -0.00545 -0.00545 2.92817 R6 2.07488 0.00051 0.00000 0.00059 0.00059 2.07547 R7 2.07431 -0.00041 0.00000 0.00007 0.00007 2.07438 R8 2.89397 -0.00024 0.00000 -0.00026 -0.00026 2.89370 R9 2.89459 -0.00175 0.00000 -0.00041 -0.00041 2.89418 R10 3.51067 0.00182 0.00000 0.00066 0.00066 3.51133 R11 2.07281 0.00037 0.00000 -0.00003 -0.00003 2.07278 R12 2.06925 -0.00057 0.00000 -0.00070 -0.00070 2.06855 R13 2.06698 0.00003 0.00000 -0.00006 -0.00006 2.06692 R14 2.06713 -0.00025 0.00000 -0.00015 -0.00015 2.06698 R15 2.07473 0.00011 0.00000 -0.00001 -0.00001 2.07472 R16 2.06763 0.00006 0.00000 0.00001 0.00001 2.06764 A1 1.91373 0.00007 0.00000 0.00039 0.00039 1.91413 A2 1.94169 0.00083 0.00000 -0.00057 -0.00057 1.94112 A3 1.95623 -0.00085 0.00000 0.00087 0.00087 1.95710 A4 1.88970 -0.00027 0.00000 -0.00034 -0.00034 1.88936 A5 1.88001 0.00023 0.00000 -0.00120 -0.00120 1.87881 A6 1.88016 -0.00001 0.00000 0.00079 0.00079 1.88095 A7 2.05785 -0.00099 0.00000 -0.00187 -0.00207 2.05578 A8 1.88356 0.00161 0.00000 0.03438 0.03448 1.91804 A9 1.91514 -0.00106 0.00000 -0.02999 -0.02995 1.88519 A10 1.85982 -0.00137 0.00000 -0.00561 -0.00581 1.85401 A11 1.88483 0.00201 0.00000 0.00369 0.00341 1.88824 A12 1.85161 -0.00016 0.00000 0.00063 0.00091 1.85251 A13 1.93406 0.00186 0.00000 0.01407 0.01376 1.94782 A14 1.92364 0.00178 0.00000 0.00101 0.00102 1.92465 A15 1.93907 -0.00218 0.00000 -0.00589 -0.00621 1.93286 A16 1.96130 -0.00360 0.00000 -0.03867 -0.03853 1.92276 A17 1.84849 0.00146 0.00000 0.02893 0.02888 1.87736 A18 1.85472 0.00051 0.00000 0.00066 0.00095 1.85567 A19 1.90388 0.00070 0.00000 -0.00004 -0.00004 1.90385 A20 1.94584 -0.00100 0.00000 0.00105 0.00105 1.94690 A21 1.94040 0.00029 0.00000 -0.00097 -0.00097 1.93943 A22 1.88943 0.00013 0.00000 0.00114 0.00114 1.89057 A23 1.89300 -0.00037 0.00000 -0.00074 -0.00074 1.89226 A24 1.88989 0.00025 0.00000 -0.00044 -0.00044 1.88945 A25 1.93933 -0.00078 0.00000 -0.00017 -0.00017 1.93916 A26 1.90647 0.00016 0.00000 0.00012 0.00012 1.90659 A27 1.94228 0.00021 0.00000 -0.00024 -0.00024 1.94203 A28 1.88883 0.00028 0.00000 0.00057 0.00057 1.88941 A29 1.89486 0.00025 0.00000 -0.00011 -0.00011 1.89475 A30 1.89068 -0.00010 0.00000 -0.00014 -0.00014 1.89054 D1 3.03129 -0.00088 0.00000 0.01300 0.01298 3.04428 D2 0.92504 0.00031 0.00000 -0.00604 -0.00619 0.91885 D3 -1.08516 0.00017 0.00000 -0.00987 -0.00970 -1.09486 D4 -1.16205 -0.00065 0.00000 0.01247 0.01245 -1.14959 D5 3.01489 0.00055 0.00000 -0.00657 -0.00672 3.00817 D6 1.00468 0.00041 0.00000 -0.01040 -0.01023 0.99445 D7 0.94430 -0.00067 0.00000 0.01369 0.01367 0.95797 D8 -1.16195 0.00052 0.00000 -0.00535 -0.00551 -1.16746 D9 3.11103 0.00038 0.00000 -0.00918 -0.00901 3.10202 D10 -1.48353 -0.00021 0.00000 0.00000 0.00001 -1.48353 D11 2.61754 0.00180 0.00000 0.03897 0.03904 2.65658 D12 0.56642 0.00140 0.00000 0.04115 0.04105 0.60747 D13 0.63496 0.00015 0.00000 0.03949 0.03946 0.67442 D14 -1.54714 0.00216 0.00000 0.07846 0.07849 -1.46865 D15 2.68492 0.00177 0.00000 0.08063 0.08050 2.76542 D16 2.61790 0.00024 0.00000 0.03921 0.03926 2.65716 D17 0.43579 0.00225 0.00000 0.07818 0.07829 0.51409 D18 -1.61533 0.00185 0.00000 0.08036 0.08030 -1.53503 D19 -1.11507 -0.00053 0.00000 0.00915 0.00931 -1.10576 D20 0.97063 -0.00054 0.00000 0.01120 0.01136 0.98199 D21 3.08136 -0.00070 0.00000 0.01069 0.01085 3.09220 D22 1.04561 0.00055 0.00000 -0.00732 -0.00721 1.03840 D23 3.13131 0.00054 0.00000 -0.00527 -0.00517 3.12615 D24 -1.04115 0.00038 0.00000 -0.00578 -0.00568 -1.04683 D25 3.06349 0.00018 0.00000 -0.00922 -0.00949 3.05400 D26 -1.13400 0.00017 0.00000 -0.00717 -0.00744 -1.14143 D27 0.97673 0.00000 0.00000 -0.00768 -0.00795 0.96878 D28 -1.06964 0.00081 0.00000 -0.00394 -0.00383 -1.07347 D29 1.01296 0.00077 0.00000 -0.00326 -0.00315 1.00981 D30 3.09967 0.00088 0.00000 -0.00351 -0.00340 3.09628 D31 3.04708 -0.00033 0.00000 0.00498 0.00496 3.05204 D32 -1.15351 -0.00037 0.00000 0.00566 0.00564 -1.14787 D33 0.93321 -0.00026 0.00000 0.00541 0.00539 0.93860 D34 1.03297 -0.00052 0.00000 -0.01006 -0.01016 1.02281 D35 3.11557 -0.00056 0.00000 -0.00938 -0.00948 3.10609 D36 -1.08090 -0.00045 0.00000 -0.00963 -0.00973 -1.09063 Item Value Threshold Converged? Maximum Force 0.003498 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.098391 0.001800 NO RMS Displacement 0.030100 0.001200 NO Predicted change in Energy=-5.360144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941309 0.132430 1.046304 2 6 0 0.474318 -0.403838 0.813584 3 6 0 1.457455 -0.391400 2.011211 4 6 0 2.158884 0.962614 2.150732 5 1 0 2.770538 1.143251 1.258338 6 1 0 1.438072 1.780971 2.245271 7 1 0 2.813004 0.979166 3.027189 8 1 0 -1.488128 0.154673 0.096765 9 1 0 -1.493834 -0.500147 1.744508 10 1 0 -0.935713 1.151235 1.450477 11 1 0 0.961971 0.164610 0.010273 12 1 0 0.390713 -1.436076 0.449619 13 6 0 2.493136 -1.509379 1.859270 14 1 0 2.013180 -2.492200 1.849219 15 1 0 3.029692 -1.378953 0.910339 16 1 0 3.223791 -1.486907 2.673398 17 17 0 0.559378 -0.724395 3.603431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531582 0.000000 3 C 2.638089 1.549523 0.000000 4 C 3.394137 2.548120 1.531281 0.000000 5 H 3.852860 2.804267 2.155495 1.096867 0.000000 6 H 3.133156 2.784230 2.185029 1.094630 1.776567 7 H 4.328480 3.504597 2.179031 1.093766 1.776953 8 H 1.095961 2.162628 3.555244 4.262892 4.523580 9 H 1.092212 2.179339 2.965310 3.955634 4.595866 10 H 1.096062 2.193644 2.901964 3.178437 3.711236 11 H 2.167227 1.098293 2.135042 2.578948 2.405476 12 H 2.142552 1.097714 2.160522 3.431316 3.601461 13 C 3.892540 2.528103 1.531535 2.511458 2.733956 14 H 4.032662 2.793187 2.179090 3.471005 3.760218 15 H 4.251072 2.736813 2.158497 2.789232 2.559253 16 H 4.755811 3.491639 2.181414 2.721646 3.020855 17 Cl 3.086278 2.809491 1.858115 2.741305 3.725157 6 7 8 9 10 6 H 0.000000 7 H 1.773337 0.000000 8 H 3.977885 5.269432 0.000000 9 H 3.748377 4.731014 1.773099 0.000000 10 H 2.581302 4.070443 1.769417 1.767771 0.000000 11 H 2.799019 3.632025 2.451646 3.079035 2.578531 12 H 3.830237 4.283078 2.486972 2.470672 3.074947 13 C 3.476860 2.767527 4.661111 4.114323 4.359241 14 H 4.329849 3.752028 4.726118 4.034649 4.704209 15 H 3.781589 3.176277 4.839897 4.682993 4.734768 16 H 3.748480 2.524961 5.615692 4.908413 5.075115 17 Cl 2.982207 2.883229 4.154726 2.778770 3.223119 11 12 13 14 15 11 H 0.000000 12 H 1.755437 0.000000 13 C 2.926687 2.532326 0.000000 14 H 3.397853 2.388865 1.093799 0.000000 15 H 2.732796 2.679503 1.097895 1.775982 0.000000 16 H 3.864656 3.601958 1.094150 1.776362 1.776993 17 Cl 3.723331 3.237510 2.719875 2.883736 3.712633 16 17 16 H 0.000000 17 Cl 2.923266 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8937965 2.4428195 1.8927960 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4131153486 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001188 0.020218 -0.004256 Rot= 0.999981 -0.005599 0.002279 -0.001503 Ang= -0.71 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.367878866 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001327271 0.003932140 -0.001085320 2 6 -0.002768202 -0.005288449 0.002438552 3 6 0.004585165 0.000278643 -0.003762070 4 6 -0.002991006 0.001192782 0.002536547 5 1 -0.000054497 0.000067769 -0.000024720 6 1 -0.000001885 0.000066151 -0.000024996 7 1 -0.000007019 -0.000002675 0.000002787 8 1 -0.000021334 0.000015655 0.000014617 9 1 -0.000005042 0.000010043 0.000052735 10 1 0.000051126 0.000010111 0.000038665 11 1 0.000003240 -0.000120026 -0.000153835 12 1 -0.000045271 -0.000013877 0.000117860 13 6 -0.000062288 0.000028945 -0.000035804 14 1 0.000024124 -0.000035395 -0.000030009 15 1 0.000017856 -0.000027902 0.000019004 16 1 -0.000028135 0.000009852 -0.000005164 17 17 -0.000024102 -0.000123766 -0.000098850 ------------------------------------------------------------------- Cartesian Forces: Max 0.005288449 RMS 0.001482897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003708989 RMS 0.000714046 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.38D-04 DEPred=-5.36D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.2810D+00 5.8648D-01 Trust test= 1.00D+00 RLast= 1.95D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00395 0.00446 0.01535 0.03751 Eigenvalues --- 0.04443 0.04990 0.05159 0.05258 0.05383 Eigenvalues --- 0.05478 0.05643 0.06746 0.07731 0.07979 Eigenvalues --- 0.12209 0.13061 0.13222 0.13763 0.14028 Eigenvalues --- 0.14774 0.15311 0.15823 0.16288 0.16624 Eigenvalues --- 0.17923 0.18812 0.19203 0.23520 0.27535 Eigenvalues --- 0.29056 0.30877 0.31748 0.33503 0.33750 Eigenvalues --- 0.33989 0.34078 0.34171 0.34280 0.34367 Eigenvalues --- 0.34552 0.34669 0.34691 0.348431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.30287918D-06 EMin= 2.87316629D-03 Quartic linear search produced a step of 0.04093. Iteration 1 RMS(Cart)= 0.00249178 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89427 -0.00001 -0.00002 0.00022 0.00020 2.89447 R2 2.07107 -0.00000 -0.00001 0.00001 0.00001 2.07107 R3 2.06398 0.00003 -0.00000 0.00003 0.00002 2.06401 R4 2.07126 0.00002 0.00000 0.00011 0.00011 2.07136 R5 2.92817 -0.00016 -0.00022 -0.00026 -0.00049 2.92769 R6 2.07547 0.00005 0.00002 -0.00001 0.00002 2.07549 R7 2.07438 -0.00002 0.00000 -0.00002 -0.00002 2.07436 R8 2.89370 -0.00000 -0.00001 -0.00010 -0.00011 2.89359 R9 2.89418 -0.00001 -0.00002 0.00030 0.00029 2.89447 R10 3.51133 -0.00005 0.00003 -0.00075 -0.00072 3.51061 R11 2.07278 0.00000 -0.00000 -0.00004 -0.00004 2.07273 R12 2.06855 0.00005 -0.00003 0.00022 0.00019 2.06874 R13 2.06692 -0.00000 -0.00000 0.00001 0.00001 2.06693 R14 2.06698 0.00002 -0.00001 0.00008 0.00007 2.06705 R15 2.07472 -0.00001 -0.00000 -0.00002 -0.00002 2.07470 R16 2.06764 -0.00002 0.00000 -0.00007 -0.00007 2.06757 A1 1.91413 0.00007 0.00002 0.00095 0.00096 1.91509 A2 1.94112 0.00001 -0.00002 -0.00039 -0.00041 1.94072 A3 1.95710 -0.00009 0.00004 -0.00043 -0.00040 1.95671 A4 1.88936 -0.00001 -0.00001 0.00023 0.00021 1.88958 A5 1.87881 0.00002 -0.00005 0.00010 0.00005 1.87886 A6 1.88095 0.00001 0.00003 -0.00044 -0.00041 1.88054 A7 2.05578 -0.00039 -0.00008 -0.00192 -0.00202 2.05376 A8 1.91804 -0.00137 0.00141 0.00088 0.00230 1.92034 A9 1.88519 0.00157 -0.00123 -0.00004 -0.00126 1.88392 A10 1.85401 0.00027 -0.00024 0.00245 0.00220 1.85621 A11 1.88824 0.00000 0.00014 -0.00118 -0.00106 1.88718 A12 1.85251 -0.00009 0.00004 -0.00005 0.00000 1.85252 A13 1.94782 -0.00040 0.00056 0.00017 0.00072 1.94854 A14 1.92465 -0.00010 0.00004 -0.00108 -0.00104 1.92361 A15 1.93286 -0.00005 -0.00025 0.00012 -0.00015 1.93270 A16 1.92276 0.00169 -0.00158 0.00080 -0.00077 1.92199 A17 1.87736 -0.00114 0.00118 0.00048 0.00166 1.87902 A18 1.85567 0.00001 0.00004 -0.00047 -0.00042 1.85525 A19 1.90385 0.00004 -0.00000 0.00005 0.00004 1.90389 A20 1.94690 0.00004 0.00004 0.00025 0.00029 1.94719 A21 1.93943 -0.00001 -0.00004 0.00018 0.00014 1.93956 A22 1.89057 -0.00007 0.00005 -0.00080 -0.00075 1.88982 A23 1.89226 0.00001 -0.00003 0.00040 0.00037 1.89263 A24 1.88945 -0.00001 -0.00002 -0.00009 -0.00011 1.88934 A25 1.93916 0.00006 -0.00001 0.00034 0.00033 1.93949 A26 1.90659 0.00005 0.00000 0.00030 0.00030 1.90689 A27 1.94203 -0.00004 -0.00001 -0.00018 -0.00019 1.94185 A28 1.88941 -0.00005 0.00002 -0.00032 -0.00029 1.88911 A29 1.89475 -0.00001 -0.00000 -0.00006 -0.00006 1.89468 A30 1.89054 -0.00001 -0.00001 -0.00010 -0.00011 1.89043 D1 3.04428 -0.00072 0.00053 0.00120 0.00173 3.04601 D2 0.91885 0.00036 -0.00025 -0.00142 -0.00168 0.91717 D3 -1.09486 0.00032 -0.00040 -0.00182 -0.00221 -1.09707 D4 -1.14959 -0.00067 0.00051 0.00186 0.00237 -1.14723 D5 3.00817 0.00041 -0.00028 -0.00077 -0.00105 3.00712 D6 0.99445 0.00036 -0.00042 -0.00116 -0.00157 0.99288 D7 0.95797 -0.00072 0.00056 0.00072 0.00128 0.95925 D8 -1.16746 0.00036 -0.00023 -0.00190 -0.00213 -1.16959 D9 3.10202 0.00031 -0.00037 -0.00229 -0.00265 3.09936 D10 -1.48353 0.00371 0.00000 0.00000 0.00000 -1.48353 D11 2.65658 0.00189 0.00160 -0.00037 0.00123 2.65781 D12 0.60747 0.00197 0.00168 0.00080 0.00248 0.60995 D13 0.67442 0.00184 0.00161 0.00185 0.00347 0.67789 D14 -1.46865 0.00003 0.00321 0.00148 0.00469 -1.46396 D15 2.76542 0.00011 0.00329 0.00265 0.00594 2.77136 D16 2.65716 0.00188 0.00161 0.00244 0.00405 2.66121 D17 0.51409 0.00006 0.00320 0.00207 0.00528 0.51936 D18 -1.53503 0.00014 0.00329 0.00324 0.00652 -1.52850 D19 -1.10576 -0.00058 0.00038 0.00317 0.00355 -1.10220 D20 0.98199 -0.00062 0.00046 0.00236 0.00283 0.98482 D21 3.09220 -0.00061 0.00044 0.00253 0.00298 3.09519 D22 1.03840 0.00021 -0.00030 0.00247 0.00218 1.04057 D23 3.12615 0.00017 -0.00021 0.00166 0.00145 3.12760 D24 -1.04683 0.00018 -0.00023 0.00183 0.00160 -1.04522 D25 3.05400 0.00047 -0.00039 0.00260 0.00220 3.05620 D26 -1.14143 0.00043 -0.00030 0.00179 0.00148 -1.13996 D27 0.96878 0.00044 -0.00033 0.00197 0.00163 0.97041 D28 -1.07347 0.00024 -0.00016 0.00264 0.00249 -1.07098 D29 1.00981 0.00024 -0.00013 0.00265 0.00252 1.01234 D30 3.09628 0.00024 -0.00014 0.00260 0.00247 3.09874 D31 3.05204 -0.00035 0.00020 0.00261 0.00282 3.05485 D32 -1.14787 -0.00034 0.00023 0.00262 0.00285 -1.14501 D33 0.93860 -0.00035 0.00022 0.00258 0.00280 0.94139 D34 1.02281 0.00013 -0.00042 0.00190 0.00148 1.02429 D35 3.10609 0.00014 -0.00039 0.00191 0.00152 3.10761 D36 -1.09063 0.00013 -0.00040 0.00186 0.00146 -1.08917 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008556 0.001800 NO RMS Displacement 0.002492 0.001200 NO Predicted change in Energy=-2.978016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940316 0.132952 1.046359 2 6 0 0.474921 -0.404219 0.812652 3 6 0 1.456596 -0.390843 2.011134 4 6 0 2.158469 0.962820 2.151169 5 1 0 2.768521 1.144587 1.257937 6 1 0 1.438129 1.781529 2.247413 7 1 0 2.813795 0.978436 3.026750 8 1 0 -1.489278 0.154032 0.098027 9 1 0 -1.491513 -0.498103 1.747005 10 1 0 -0.933405 1.152370 1.449116 11 1 0 0.963110 0.160083 0.006734 12 1 0 0.389180 -1.437756 0.452921 13 6 0 2.492866 -1.508456 1.858975 14 1 0 2.013373 -2.491505 1.845593 15 1 0 3.031728 -1.376068 0.911635 16 1 0 3.221583 -1.487556 2.674827 17 17 0 0.557389 -0.726646 3.601681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531688 0.000000 3 C 2.636349 1.549265 0.000000 4 C 3.392897 2.548481 1.531222 0.000000 5 H 3.850148 2.803155 2.155458 1.096844 0.000000 6 H 3.133263 2.786360 2.185262 1.094732 1.776148 7 H 4.327832 3.504895 2.179080 1.093772 1.777176 8 H 1.095964 2.163426 3.554580 4.263284 4.522769 9 H 1.092224 2.179150 2.961860 3.952217 4.591896 10 H 1.096118 2.193499 2.899910 3.176239 3.706867 11 H 2.169005 1.098303 2.136509 2.582997 2.407128 12 H 2.141693 1.097705 2.159498 3.431792 3.602473 13 C 3.891182 2.527099 1.531687 2.510857 2.734203 14 H 4.031231 2.791158 2.179491 3.470848 3.759887 15 H 4.251168 2.737070 2.158845 2.787368 2.557910 16 H 4.753878 3.490769 2.181387 2.721906 3.023412 17 Cl 3.084104 2.808815 1.857734 2.742579 3.726091 6 7 8 9 10 6 H 0.000000 7 H 1.773353 0.000000 8 H 3.979738 5.270056 0.000000 9 H 3.745656 4.727959 1.773250 0.000000 10 H 2.580173 4.069482 1.769495 1.767565 0.000000 11 H 2.806310 3.635276 2.454093 3.080086 2.581059 12 H 3.832009 4.282679 2.487638 2.468726 3.074148 13 C 3.476687 2.766103 4.660716 4.112010 4.357443 14 H 4.330264 3.751839 4.724554 4.033311 4.703033 15 H 3.780778 3.172522 4.841762 4.682775 4.733304 16 H 3.748374 2.524135 5.614884 4.904401 5.073018 17 Cl 2.983402 2.886038 4.152112 2.773095 3.222842 11 12 13 14 15 11 H 0.000000 12 H 1.755440 0.000000 13 C 2.924888 2.531300 0.000000 14 H 3.393431 2.384937 1.093836 0.000000 15 H 2.730896 2.682776 1.097885 1.775817 0.000000 16 H 3.864471 3.600258 1.094112 1.776321 1.776885 17 Cl 3.724855 3.232439 2.719250 2.884174 3.712203 16 17 16 H 0.000000 17 Cl 2.921639 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8933811 2.4448607 1.8938319 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4568673750 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000844 0.001549 -0.001469 Rot= 1.000000 -0.000334 0.000245 -0.000077 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367881880 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001355553 0.004147487 -0.001204761 2 6 -0.003198954 -0.005564646 0.002669576 3 6 0.004969126 0.000063599 -0.004041619 4 6 -0.003183838 0.001353497 0.002601324 5 1 -0.000010541 0.000010014 -0.000006072 6 1 0.000007103 0.000008479 0.000000037 7 1 -0.000000600 -0.000007480 -0.000005844 8 1 0.000010067 0.000004419 0.000005256 9 1 0.000001640 0.000004992 -0.000018442 10 1 0.000016093 0.000013287 0.000000016 11 1 -0.000026847 0.000003500 -0.000004043 12 1 0.000011385 -0.000012203 0.000008319 13 6 -0.000002312 -0.000007713 0.000005213 14 1 0.000006914 -0.000001848 0.000004057 15 1 0.000003847 -0.000002216 0.000008133 16 1 0.000007047 0.000000753 0.000006566 17 17 0.000034317 -0.000013922 -0.000027716 ------------------------------------------------------------------- Cartesian Forces: Max 0.005564646 RMS 0.001587867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003885077 RMS 0.000743804 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.01D-06 DEPred=-2.98D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.2810D+00 5.3689D-02 Trust test= 1.01D+00 RLast= 1.79D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00287 0.00384 0.00444 0.01499 0.03789 Eigenvalues --- 0.04456 0.04987 0.05163 0.05261 0.05395 Eigenvalues --- 0.05478 0.05636 0.06621 0.07761 0.07970 Eigenvalues --- 0.12074 0.13046 0.13215 0.13758 0.14030 Eigenvalues --- 0.14779 0.15452 0.15764 0.16187 0.16624 Eigenvalues --- 0.17916 0.18849 0.19200 0.24099 0.27907 Eigenvalues --- 0.29051 0.30999 0.32144 0.33525 0.33748 Eigenvalues --- 0.33988 0.34079 0.34165 0.34289 0.34425 Eigenvalues --- 0.34563 0.34673 0.34705 0.348901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.09645730D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11248 -0.11248 Iteration 1 RMS(Cart)= 0.00054552 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89447 -0.00000 0.00002 -0.00003 -0.00000 2.89447 R2 2.07107 -0.00001 0.00000 -0.00003 -0.00003 2.07105 R3 2.06401 -0.00002 0.00000 -0.00003 -0.00003 2.06398 R4 2.07136 0.00001 0.00001 0.00002 0.00003 2.07140 R5 2.92769 0.00004 -0.00005 0.00017 0.00012 2.92780 R6 2.07549 -0.00001 0.00000 -0.00003 -0.00002 2.07547 R7 2.07436 0.00001 -0.00000 0.00002 0.00002 2.07438 R8 2.89359 -0.00002 -0.00001 -0.00007 -0.00008 2.89351 R9 2.89447 0.00002 0.00003 0.00010 0.00013 2.89460 R10 3.51061 -0.00004 -0.00008 -0.00027 -0.00035 3.51026 R11 2.07273 0.00000 -0.00000 0.00000 -0.00000 2.07273 R12 2.06874 0.00000 0.00002 -0.00001 0.00002 2.06876 R13 2.06693 -0.00000 0.00000 -0.00001 -0.00000 2.06692 R14 2.06705 -0.00000 0.00001 -0.00002 -0.00001 2.06704 R15 2.07470 -0.00001 -0.00000 -0.00001 -0.00001 2.07469 R16 2.06757 0.00001 -0.00001 0.00003 0.00002 2.06759 A1 1.91509 -0.00000 0.00011 -0.00017 -0.00006 1.91503 A2 1.94072 0.00001 -0.00005 0.00018 0.00013 1.94085 A3 1.95671 -0.00002 -0.00004 -0.00012 -0.00017 1.95654 A4 1.88958 -0.00000 0.00002 -0.00000 0.00002 1.88960 A5 1.87886 0.00001 0.00001 -0.00002 -0.00002 1.87884 A6 1.88054 0.00001 -0.00005 0.00014 0.00010 1.88064 A7 2.05376 0.00010 -0.00023 0.00038 0.00016 2.05391 A8 1.92034 -0.00158 0.00026 -0.00045 -0.00019 1.92015 A9 1.88392 0.00150 -0.00014 0.00018 0.00003 1.88396 A10 1.85621 0.00005 0.00025 -0.00013 0.00012 1.85633 A11 1.88718 -0.00009 -0.00012 -0.00004 -0.00016 1.88702 A12 1.85252 -0.00000 0.00000 0.00004 0.00004 1.85256 A13 1.94854 -0.00051 0.00008 -0.00005 0.00003 1.94857 A14 1.92361 -0.00002 -0.00012 0.00011 -0.00001 1.92361 A15 1.93270 0.00003 -0.00002 0.00011 0.00010 1.93280 A16 1.92199 0.00175 -0.00009 -0.00013 -0.00022 1.92177 A17 1.87902 -0.00123 0.00019 0.00007 0.00026 1.87928 A18 1.85525 -0.00001 -0.00005 -0.00012 -0.00017 1.85508 A19 1.90389 0.00000 0.00000 0.00000 0.00001 1.90390 A20 1.94719 0.00002 0.00003 0.00010 0.00014 1.94733 A21 1.93956 -0.00001 0.00002 -0.00007 -0.00006 1.93950 A22 1.88982 -0.00001 -0.00008 -0.00003 -0.00012 1.88970 A23 1.89263 0.00000 0.00004 -0.00000 0.00004 1.89267 A24 1.88934 -0.00000 -0.00001 0.00000 -0.00001 1.88933 A25 1.93949 0.00001 0.00004 0.00003 0.00007 1.93956 A26 1.90689 0.00001 0.00003 0.00004 0.00007 1.90696 A27 1.94185 -0.00000 -0.00002 -0.00004 -0.00006 1.94179 A28 1.88911 -0.00000 -0.00003 0.00004 0.00001 1.88912 A29 1.89468 -0.00000 -0.00001 -0.00003 -0.00003 1.89465 A30 1.89043 -0.00000 -0.00001 -0.00005 -0.00006 1.89037 D1 3.04601 -0.00081 0.00019 -0.00102 -0.00082 3.04518 D2 0.91717 0.00039 -0.00019 -0.00075 -0.00094 0.91623 D3 -1.09707 0.00039 -0.00025 -0.00065 -0.00090 -1.09797 D4 -1.14723 -0.00080 0.00027 -0.00102 -0.00075 -1.14798 D5 3.00712 0.00039 -0.00012 -0.00075 -0.00087 3.00625 D6 0.99288 0.00040 -0.00018 -0.00065 -0.00083 0.99205 D7 0.95925 -0.00080 0.00014 -0.00080 -0.00065 0.95860 D8 -1.16959 0.00040 -0.00024 -0.00053 -0.00077 -1.17036 D9 3.09936 0.00040 -0.00030 -0.00043 -0.00073 3.09863 D10 -1.48353 0.00389 0.00000 0.00000 0.00000 -1.48353 D11 2.65781 0.00201 0.00014 0.00013 0.00026 2.65807 D12 0.60995 0.00201 0.00028 0.00014 0.00042 0.61037 D13 0.67789 0.00189 0.00039 -0.00044 -0.00005 0.67784 D14 -1.46396 0.00001 0.00053 -0.00032 0.00021 -1.46375 D15 2.77136 0.00002 0.00067 -0.00030 0.00037 2.77173 D16 2.66121 0.00187 0.00046 -0.00048 -0.00002 2.66119 D17 0.51936 -0.00001 0.00059 -0.00035 0.00024 0.51960 D18 -1.52850 -0.00000 0.00073 -0.00034 0.00039 -1.52811 D19 -1.10220 -0.00064 0.00040 0.00084 0.00124 -1.10096 D20 0.98482 -0.00065 0.00032 0.00087 0.00119 0.98601 D21 3.09519 -0.00064 0.00034 0.00089 0.00123 3.09642 D22 1.04057 0.00022 0.00024 0.00086 0.00110 1.04167 D23 3.12760 0.00021 0.00016 0.00088 0.00104 3.12864 D24 -1.04522 0.00022 0.00018 0.00090 0.00108 -1.04414 D25 3.05620 0.00044 0.00025 0.00069 0.00093 3.05713 D26 -1.13996 0.00044 0.00017 0.00071 0.00088 -1.13908 D27 0.97041 0.00044 0.00018 0.00073 0.00092 0.97132 D28 -1.07098 0.00017 0.00028 -0.00038 -0.00010 -1.07108 D29 1.01234 0.00018 0.00028 -0.00028 0.00000 1.01234 D30 3.09874 0.00017 0.00028 -0.00034 -0.00006 3.09868 D31 3.05485 -0.00037 0.00032 -0.00030 0.00002 3.05488 D32 -1.14501 -0.00037 0.00032 -0.00020 0.00012 -1.14489 D33 0.94139 -0.00037 0.00031 -0.00026 0.00006 0.94145 D34 1.02429 0.00020 0.00017 -0.00025 -0.00008 1.02421 D35 3.10761 0.00020 0.00017 -0.00016 0.00001 3.10762 D36 -1.08917 0.00020 0.00016 -0.00021 -0.00005 -1.08922 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001975 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-8.982669D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940456 0.132993 1.046143 2 6 0 0.474787 -0.404302 0.812772 3 6 0 1.456492 -0.390805 2.011309 4 6 0 2.158491 0.962767 2.151142 5 1 0 2.767576 1.144914 1.257329 6 1 0 1.438357 1.781543 2.248458 7 1 0 2.814733 0.977971 3.026041 8 1 0 -1.488934 0.154655 0.097559 9 1 0 -1.492156 -0.498208 1.746239 10 1 0 -0.933364 1.152274 1.449292 11 1 0 0.962905 0.159831 0.006709 12 1 0 0.389085 -1.437955 0.453331 13 6 0 2.492930 -1.508357 1.859150 14 1 0 2.013622 -2.491493 1.845863 15 1 0 3.031825 -1.375981 0.911832 16 1 0 3.221656 -1.487283 2.675006 17 17 0 0.557599 -0.726907 3.601754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531686 0.000000 3 C 2.636526 1.549327 0.000000 4 C 3.393084 2.548523 1.531180 0.000000 5 H 3.849426 2.802602 2.155425 1.096843 0.000000 6 H 3.134011 2.787037 2.185329 1.094741 1.776080 7 H 4.328444 3.504937 2.179001 1.093770 1.777199 8 H 1.095951 2.163369 3.554645 4.263093 4.521455 9 H 1.092210 2.179230 2.962486 3.952925 4.591753 10 H 1.096136 2.193394 2.899718 3.176173 3.705923 11 H 2.168853 1.098290 2.136644 2.583162 2.406507 12 H 2.141724 1.097716 2.159438 3.431738 3.602060 13 C 3.891420 2.527201 1.531757 2.510690 2.734495 14 H 4.031632 2.791354 2.179600 3.470749 3.760090 15 H 4.251359 2.737227 2.158957 2.787175 2.558145 16 H 4.754121 3.490853 2.181413 2.721672 3.023981 17 Cl 3.084598 2.808799 1.857549 2.742649 3.726129 6 7 8 9 10 6 H 0.000000 7 H 1.773351 0.000000 8 H 3.980222 5.270238 0.000000 9 H 3.746651 4.729301 1.773241 0.000000 10 H 2.580641 4.069982 1.769487 1.767630 0.000000 11 H 2.807391 3.635242 2.453527 3.079984 2.581051 12 H 3.832573 4.282441 2.487958 2.468563 3.074101 13 C 3.476655 2.765324 4.660907 4.112671 4.357343 14 H 4.330341 3.751237 4.725100 4.034054 4.703088 15 H 3.780961 3.171451 4.841813 4.683281 4.733251 16 H 3.747976 2.523151 5.615056 4.905192 5.072853 17 Cl 2.983197 2.886643 4.152690 2.774299 3.222946 11 12 13 14 15 11 H 0.000000 12 H 1.755465 0.000000 13 C 2.924956 2.531294 0.000000 14 H 3.393525 2.384997 1.093832 0.000000 15 H 2.731007 2.682934 1.097881 1.775815 0.000000 16 H 3.864551 3.600241 1.094124 1.776305 1.776853 17 Cl 3.724906 3.232113 2.718978 2.883907 3.711977 16 17 16 H 0.000000 17 Cl 2.921341 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8937105 2.4445072 1.8936766 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4548492412 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000040 -0.000045 0.000135 Rot= 1.000000 -0.000018 -0.000010 -0.000016 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367881969 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001382997 0.004172677 -0.001185828 2 6 -0.003190560 -0.005596307 0.002682067 3 6 0.005001999 0.000024308 -0.004103955 4 6 -0.003193007 0.001389158 0.002611950 5 1 -0.000001629 0.000000991 0.000000201 6 1 0.000001538 -0.000000165 0.000000200 7 1 -0.000000437 -0.000000153 -0.000001577 8 1 0.000000469 -0.000000371 0.000001778 9 1 0.000002007 0.000001467 -0.000001969 10 1 0.000001834 0.000002324 -0.000000010 11 1 -0.000006248 -0.000000183 0.000000138 12 1 0.000006601 -0.000002374 -0.000001135 13 6 -0.000002159 0.000002501 -0.000005849 14 1 -0.000000204 -0.000001049 0.000001535 15 1 0.000001133 -0.000000094 0.000002949 16 1 -0.000000956 0.000000752 0.000003446 17 17 -0.000003379 0.000006517 -0.000003940 ------------------------------------------------------------------- Cartesian Forces: Max 0.005596307 RMS 0.001597992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890998 RMS 0.000744809 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.92D-08 DEPred=-8.98D-08 R= 9.92D-01 Trust test= 9.92D-01 RLast= 4.19D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00291 0.00350 0.00445 0.01586 0.03891 Eigenvalues --- 0.04476 0.04970 0.05168 0.05256 0.05396 Eigenvalues --- 0.05477 0.05625 0.06608 0.07770 0.07957 Eigenvalues --- 0.11716 0.13019 0.13211 0.13793 0.14018 Eigenvalues --- 0.14783 0.15126 0.15737 0.16141 0.16615 Eigenvalues --- 0.17847 0.18995 0.19238 0.24578 0.28349 Eigenvalues --- 0.29105 0.31028 0.32607 0.33521 0.33747 Eigenvalues --- 0.33988 0.34059 0.34131 0.34259 0.34401 Eigenvalues --- 0.34559 0.34669 0.34723 0.348421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.99324184D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09384 -0.09242 -0.00143 Iteration 1 RMS(Cart)= 0.00011395 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89447 0.00000 -0.00000 0.00002 0.00002 2.89448 R2 2.07105 -0.00000 -0.00000 -0.00000 -0.00001 2.07104 R3 2.06398 -0.00000 -0.00000 -0.00001 -0.00001 2.06397 R4 2.07140 0.00000 0.00000 0.00000 0.00001 2.07140 R5 2.92780 -0.00000 0.00001 -0.00002 -0.00001 2.92780 R6 2.07547 -0.00000 -0.00000 -0.00000 -0.00001 2.07546 R7 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 R8 2.89351 0.00000 -0.00001 0.00000 -0.00000 2.89351 R9 2.89460 -0.00000 0.00001 -0.00002 -0.00001 2.89459 R10 3.51026 -0.00000 -0.00003 0.00007 0.00003 3.51029 R11 2.07273 -0.00000 -0.00000 0.00000 0.00000 2.07273 R12 2.06876 -0.00000 0.00000 -0.00001 -0.00001 2.06875 R13 2.06692 -0.00000 -0.00000 -0.00000 -0.00001 2.06692 R14 2.06704 0.00000 -0.00000 0.00000 0.00000 2.06705 R15 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 R16 2.06759 0.00000 0.00000 0.00000 0.00000 2.06760 A1 1.91503 0.00000 -0.00000 0.00002 0.00001 1.91504 A2 1.94085 0.00000 0.00001 0.00000 0.00001 1.94086 A3 1.95654 -0.00000 -0.00002 -0.00002 -0.00004 1.95650 A4 1.88960 -0.00000 0.00000 0.00001 0.00001 1.88961 A5 1.87884 0.00000 -0.00000 0.00001 0.00000 1.87884 A6 1.88064 0.00000 0.00001 -0.00001 0.00000 1.88064 A7 2.05391 0.00004 0.00001 -0.00003 -0.00001 2.05390 A8 1.92015 -0.00155 -0.00001 -0.00005 -0.00006 1.92009 A9 1.88396 0.00151 0.00000 0.00006 0.00006 1.88401 A10 1.85633 0.00005 0.00001 0.00003 0.00005 1.85638 A11 1.88702 -0.00006 -0.00002 -0.00000 -0.00002 1.88700 A12 1.85256 -0.00001 0.00000 -0.00001 -0.00001 1.85255 A13 1.94857 -0.00049 0.00000 0.00008 0.00009 1.94865 A14 1.92361 -0.00004 -0.00000 0.00001 0.00001 1.92362 A15 1.93280 0.00002 0.00001 -0.00006 -0.00005 1.93275 A16 1.92177 0.00176 -0.00002 0.00005 0.00002 1.92180 A17 1.87928 -0.00125 0.00003 -0.00010 -0.00007 1.87921 A18 1.85508 0.00002 -0.00002 0.00001 -0.00001 1.85508 A19 1.90390 -0.00000 0.00000 0.00001 0.00001 1.90390 A20 1.94733 0.00000 0.00001 0.00000 0.00001 1.94734 A21 1.93950 -0.00000 -0.00001 -0.00001 -0.00002 1.93949 A22 1.88970 -0.00000 -0.00001 0.00000 -0.00001 1.88969 A23 1.89267 0.00000 0.00000 -0.00000 0.00000 1.89268 A24 1.88933 -0.00000 -0.00000 0.00001 0.00001 1.88933 A25 1.93956 -0.00000 0.00001 -0.00001 -0.00000 1.93956 A26 1.90696 0.00000 0.00001 0.00001 0.00002 1.90698 A27 1.94179 -0.00000 -0.00001 -0.00001 -0.00002 1.94177 A28 1.88912 0.00000 0.00000 0.00001 0.00001 1.88913 A29 1.89465 0.00000 -0.00000 -0.00001 -0.00001 1.89464 A30 1.89037 0.00000 -0.00001 0.00001 0.00000 1.89037 D1 3.04518 -0.00080 -0.00007 0.00008 0.00000 3.04518 D2 0.91623 0.00040 -0.00009 0.00009 0.00000 0.91623 D3 -1.09797 0.00040 -0.00009 0.00010 0.00001 -1.09796 D4 -1.14798 -0.00080 -0.00007 0.00010 0.00003 -1.14795 D5 3.00625 0.00041 -0.00008 0.00011 0.00003 3.00628 D6 0.99205 0.00040 -0.00008 0.00012 0.00004 0.99209 D7 0.95860 -0.00080 -0.00006 0.00007 0.00001 0.95861 D8 -1.17036 0.00040 -0.00008 0.00009 0.00001 -1.17034 D9 3.09863 0.00040 -0.00007 0.00010 0.00003 3.09866 D10 -1.48353 0.00389 0.00000 0.00000 0.00000 -1.48353 D11 2.65807 0.00200 0.00003 -0.00012 -0.00010 2.65797 D12 0.61037 0.00199 0.00004 -0.00011 -0.00007 0.61030 D13 0.67784 0.00190 0.00000 -0.00005 -0.00005 0.67778 D14 -1.46375 0.00001 0.00003 -0.00018 -0.00015 -1.46390 D15 2.77173 0.00000 0.00004 -0.00016 -0.00012 2.77161 D16 2.66119 0.00189 0.00000 -0.00005 -0.00005 2.66114 D17 0.51960 -0.00000 0.00003 -0.00018 -0.00015 0.51945 D18 -1.52811 -0.00001 0.00005 -0.00016 -0.00012 -1.52822 D19 -1.10096 -0.00066 0.00012 0.00004 0.00017 -1.10079 D20 0.98601 -0.00066 0.00012 0.00005 0.00017 0.98618 D21 3.09642 -0.00066 0.00012 0.00005 0.00017 3.09659 D22 1.04167 0.00020 0.00011 0.00015 0.00026 1.04193 D23 3.12864 0.00020 0.00010 0.00016 0.00026 3.12890 D24 -1.04414 0.00020 0.00010 0.00016 0.00026 -1.04387 D25 3.05713 0.00046 0.00009 0.00014 0.00023 3.05736 D26 -1.13908 0.00046 0.00008 0.00014 0.00023 -1.13886 D27 0.97132 0.00046 0.00009 0.00014 0.00023 0.97155 D28 -1.07108 0.00018 -0.00001 0.00020 0.00020 -1.07088 D29 1.01234 0.00018 0.00000 0.00022 0.00022 1.01256 D30 3.09868 0.00018 -0.00000 0.00022 0.00022 3.09891 D31 3.05488 -0.00038 0.00001 0.00005 0.00006 3.05493 D32 -1.14489 -0.00037 0.00002 0.00007 0.00008 -1.14481 D33 0.94145 -0.00037 0.00001 0.00008 0.00009 0.94154 D34 1.02421 0.00019 -0.00001 0.00014 0.00013 1.02434 D35 3.10762 0.00019 0.00000 0.00015 0.00016 3.10778 D36 -1.08922 0.00019 -0.00000 0.00016 0.00016 -1.08906 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-9.164369D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,8) 1.096 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5312 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5318 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8575 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0968 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0947 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7229 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2022 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1017 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.266 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6496 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7527 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6806 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.0164 -DE/DX = -0.0015 ! ! A9 A(1,2,12) 107.9427 -DE/DX = 0.0015 ! ! A10 A(3,2,11) 106.36 -DE/DX = 0.0001 ! ! A11 A(3,2,12) 108.1183 -DE/DX = -0.0001 ! ! A12 A(11,2,12) 106.1437 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6447 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 110.2146 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.7413 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.1096 -DE/DX = 0.0018 ! ! A17 A(4,3,17) 107.675 -DE/DX = -0.0012 ! ! A18 A(13,3,17) 106.2885 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0852 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5735 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1254 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2718 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4422 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2506 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1288 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2608 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.2562 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2387 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5554 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3104 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 174.4761 -DE/DX = -0.0008 ! ! D2 D(8,1,2,11) 52.496 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -62.909 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -65.7745 -DE/DX = -0.0008 ! ! D5 D(9,1,2,11) 172.2454 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 56.8403 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 54.9236 -DE/DX = -0.0008 ! ! D8 D(10,1,2,11) -67.0564 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) 177.5385 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -84.9998 -DE/DX = 0.0039 ! ! D11 D(1,2,3,13) 152.2964 -DE/DX = 0.002 ! ! D12 D(1,2,3,17) 34.9714 -DE/DX = 0.002 ! ! D13 D(11,2,3,4) 38.8371 -DE/DX = 0.0019 ! ! D14 D(11,2,3,13) -83.8667 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 158.8083 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 152.4748 -DE/DX = 0.0019 ! ! D17 D(12,2,3,13) 29.771 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -87.554 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.0803 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) 56.4943 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 177.4115 -DE/DX = -0.0007 ! ! D22 D(13,3,4,5) 59.6836 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.2581 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.8246 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 175.1609 -DE/DX = 0.0005 ! ! D26 D(17,3,4,6) -65.2646 -DE/DX = 0.0005 ! ! D27 D(17,3,4,7) 55.6527 -DE/DX = 0.0005 ! ! D28 D(2,3,13,14) -61.3683 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 58.0027 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) 177.5415 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 175.0315 -DE/DX = -0.0004 ! ! D32 D(4,3,13,15) -65.5976 -DE/DX = -0.0004 ! ! D33 D(4,3,13,16) 53.9412 -DE/DX = -0.0004 ! ! D34 D(17,3,13,14) 58.6826 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 178.0536 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -62.4076 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01244287 RMS(Int)= 0.00787149 Iteration 2 RMS(Cart)= 0.00009486 RMS(Int)= 0.00787129 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00787129 Iteration 1 RMS(Cart)= 0.00833094 RMS(Int)= 0.00525205 Iteration 2 RMS(Cart)= 0.00557399 RMS(Int)= 0.00580465 Iteration 3 RMS(Cart)= 0.00372623 RMS(Int)= 0.00667740 Iteration 4 RMS(Cart)= 0.00248964 RMS(Int)= 0.00740917 Iteration 5 RMS(Cart)= 0.00166283 RMS(Int)= 0.00794538 Iteration 6 RMS(Cart)= 0.00111035 RMS(Int)= 0.00832028 Iteration 7 RMS(Cart)= 0.00074131 RMS(Int)= 0.00857705 Iteration 8 RMS(Cart)= 0.00049488 RMS(Int)= 0.00875108 Iteration 9 RMS(Cart)= 0.00033035 RMS(Int)= 0.00886833 Iteration 10 RMS(Cart)= 0.00022051 RMS(Int)= 0.00894706 Iteration 11 RMS(Cart)= 0.00014718 RMS(Int)= 0.00899982 Iteration 12 RMS(Cart)= 0.00009824 RMS(Int)= 0.00903511 Iteration 13 RMS(Cart)= 0.00006557 RMS(Int)= 0.00905871 Iteration 14 RMS(Cart)= 0.00004376 RMS(Int)= 0.00907448 Iteration 15 RMS(Cart)= 0.00002921 RMS(Int)= 0.00908501 Iteration 16 RMS(Cart)= 0.00001950 RMS(Int)= 0.00909205 Iteration 17 RMS(Cart)= 0.00001301 RMS(Int)= 0.00909674 Iteration 18 RMS(Cart)= 0.00000869 RMS(Int)= 0.00909988 Iteration 19 RMS(Cart)= 0.00000580 RMS(Int)= 0.00910197 Iteration 20 RMS(Cart)= 0.00000387 RMS(Int)= 0.00910337 Iteration 21 RMS(Cart)= 0.00000258 RMS(Int)= 0.00910430 Iteration 22 RMS(Cart)= 0.00000172 RMS(Int)= 0.00910492 Iteration 23 RMS(Cart)= 0.00000115 RMS(Int)= 0.00910534 Iteration 24 RMS(Cart)= 0.00000077 RMS(Int)= 0.00910561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917748 0.159361 1.045761 2 6 0 0.476933 -0.432211 0.819274 3 6 0 1.470585 -0.409969 2.007799 4 6 0 2.118243 0.969773 2.155064 5 1 0 2.718408 1.181496 1.261685 6 1 0 1.366102 1.758618 2.258175 7 1 0 2.774584 1.005860 3.029295 8 1 0 -1.467692 0.183305 0.098086 9 1 0 -1.489712 -0.438966 1.758448 10 1 0 -0.873261 1.184982 1.430211 11 1 0 0.955248 0.127484 0.004286 12 1 0 0.390324 -1.468615 0.468052 13 6 0 2.506648 -1.527174 1.850677 14 1 0 2.027962 -2.510681 1.843567 15 1 0 3.038280 -1.396877 0.898975 16 1 0 3.241501 -1.503473 2.660953 17 17 0 0.588745 -0.737259 3.609623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531793 0.000000 3 C 2.637003 1.549332 0.000000 4 C 3.332351 2.538463 1.531286 0.000000 5 H 3.783254 2.797139 2.155576 1.096882 0.000000 6 H 3.040319 2.767812 2.185491 1.094817 1.776174 7 H 4.276013 3.497348 2.179092 1.093785 1.777203 8 H 1.095948 2.163456 3.554216 4.208162 4.458002 9 H 1.092272 2.179400 2.970922 3.893481 4.536622 10 H 1.096212 2.193532 2.893284 3.085584 3.595622 11 H 2.143315 1.098294 2.137403 2.586089 2.408470 12 H 2.166819 1.097721 2.158360 3.431829 3.615649 13 C 3.901126 2.526357 1.531752 2.545242 2.780045 14 H 4.054975 2.788351 2.179595 3.495532 3.800983 15 H 4.253655 2.738143 2.158969 2.832889 2.623335 16 H 4.761639 3.490303 2.181400 2.763074 3.072562 17 Cl 3.105935 2.809199 1.857579 2.714603 3.705388 6 7 8 9 10 6 H 0.000000 7 H 1.773441 0.000000 8 H 3.895893 5.221637 0.000000 9 H 3.637963 4.678333 1.773276 0.000000 10 H 2.455469 3.986970 1.769537 1.767755 0.000000 11 H 2.812368 3.637610 2.425397 3.061989 2.548531 12 H 3.817291 4.285754 2.513551 2.501966 3.092568 13 C 3.501904 2.806634 4.668265 4.142898 4.353892 14 H 4.340146 3.785427 4.745931 4.083292 4.716554 15 H 3.821093 3.221947 4.841713 4.707334 4.716817 16 H 3.784255 2.578845 5.620499 4.932754 5.066930 17 Cl 2.942804 2.855371 4.172201 2.799252 3.253046 11 12 13 14 15 11 H 0.000000 12 H 1.755491 0.000000 13 C 2.924705 2.528618 0.000000 14 H 3.390219 2.379033 1.093836 0.000000 15 H 2.731880 2.683750 1.097883 1.775826 0.000000 16 H 3.865858 3.597116 1.094129 1.776307 1.776859 17 Cl 3.725662 3.231675 2.719598 2.887096 3.712537 16 17 16 H 0.000000 17 Cl 2.919619 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9102644 2.4268528 1.9050294 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5950544566 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000208 -0.007300 0.012571 Rot= 0.999997 -0.000743 -0.002108 -0.000712 Ang= -0.27 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368341410 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333937 0.000272511 0.000086228 2 6 -0.001578065 -0.001918321 0.001328175 3 6 -0.000032245 0.002490853 -0.003017998 4 6 0.001430489 -0.000904389 0.000666285 5 1 0.000385107 0.000384931 -0.000115491 6 1 0.000036222 -0.000831506 -0.000026821 7 1 0.000132798 0.000116032 -0.000075507 8 1 -0.000004255 -0.000013906 0.000088403 9 1 -0.000513389 0.000149433 0.000201548 10 1 0.000415523 -0.000290283 -0.000172973 11 1 0.002497082 -0.001387421 -0.000199275 12 1 -0.002714794 0.000563361 0.000323502 13 6 0.001537749 0.003204103 0.000213299 14 1 -0.000342833 0.000433114 0.000093710 15 1 0.000115026 0.000028418 -0.000048117 16 1 0.000092629 -0.000020373 0.000000088 17 17 -0.001790981 -0.002276558 0.000654943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204103 RMS 0.001139642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003719602 RMS 0.000977835 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.00350 0.00445 0.01583 0.03909 Eigenvalues --- 0.04438 0.04970 0.05168 0.05254 0.05395 Eigenvalues --- 0.05474 0.05623 0.06658 0.07739 0.07961 Eigenvalues --- 0.11702 0.13025 0.13212 0.13783 0.14008 Eigenvalues --- 0.14779 0.15120 0.15735 0.16153 0.16613 Eigenvalues --- 0.17847 0.18992 0.19264 0.24506 0.28356 Eigenvalues --- 0.29105 0.31032 0.32648 0.33519 0.33746 Eigenvalues --- 0.33988 0.34059 0.34131 0.34260 0.34401 Eigenvalues --- 0.34558 0.34670 0.34727 0.348421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01802832D-03 EMin= 2.90756779D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03071343 RMS(Int)= 0.00051562 Iteration 2 RMS(Cart)= 0.00056932 RMS(Int)= 0.00011967 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011967 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000390 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000433 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89467 -0.00013 0.00000 -0.00018 -0.00018 2.89449 R2 2.07104 -0.00007 0.00000 -0.00028 -0.00028 2.07076 R3 2.06410 0.00032 0.00000 -0.00014 -0.00014 2.06395 R4 2.07154 -0.00032 0.00000 0.00002 0.00002 2.07156 R5 2.92781 -0.00023 0.00000 -0.00555 -0.00555 2.92226 R6 2.07548 0.00053 0.00000 0.00063 0.00063 2.07611 R7 2.07439 -0.00042 0.00000 0.00006 0.00006 2.07445 R8 2.89371 -0.00023 0.00000 -0.00073 -0.00073 2.89298 R9 2.89459 -0.00174 0.00000 -0.00053 -0.00053 2.89406 R10 3.51032 0.00182 0.00000 0.00159 0.00159 3.51190 R11 2.07281 0.00038 0.00000 0.00010 0.00010 2.07291 R12 2.06890 -0.00063 0.00000 -0.00086 -0.00086 2.06805 R13 2.06695 0.00002 0.00000 -0.00017 -0.00017 2.06678 R14 2.06705 -0.00024 0.00000 -0.00004 -0.00004 2.06701 R15 2.07470 0.00010 0.00000 -0.00009 -0.00009 2.07461 R16 2.06760 0.00006 0.00000 0.00003 0.00003 2.06764 A1 1.91502 0.00005 0.00000 0.00075 0.00075 1.91577 A2 1.94088 0.00082 0.00000 -0.00022 -0.00022 1.94066 A3 1.95652 -0.00079 0.00000 0.00002 0.00002 1.95654 A4 1.88958 -0.00028 0.00000 -0.00013 -0.00013 1.88945 A5 1.87883 0.00021 0.00000 -0.00119 -0.00119 1.87764 A6 1.88066 -0.00002 0.00000 0.00072 0.00072 1.88138 A7 2.05439 -0.00079 0.00000 -0.00219 -0.00241 2.05199 A8 1.88539 0.00162 0.00000 0.03354 0.03363 1.91903 A9 1.91781 -0.00118 0.00000 -0.02907 -0.02905 1.88876 A10 1.85732 -0.00140 0.00000 -0.00373 -0.00392 1.85339 A11 1.88557 0.00192 0.00000 0.00238 0.00209 1.88766 A12 1.85259 -0.00013 0.00000 0.00041 0.00067 1.85326 A13 1.93689 0.00201 0.00000 0.01723 0.01696 1.95384 A14 1.92265 0.00174 0.00000 0.00106 0.00113 1.92378 A15 1.93319 -0.00223 0.00000 -0.00797 -0.00832 1.92487 A16 1.96164 -0.00372 0.00000 -0.03820 -0.03807 1.92357 A17 1.85106 0.00147 0.00000 0.02793 0.02786 1.87893 A18 1.85568 0.00056 0.00000 -0.00011 0.00015 1.85583 A19 1.90394 0.00069 0.00000 0.00038 0.00037 1.90431 A20 1.94734 -0.00094 0.00000 0.00201 0.00201 1.94935 A21 1.93948 0.00027 0.00000 -0.00164 -0.00163 1.93785 A22 1.88970 0.00011 0.00000 0.00029 0.00028 1.88999 A23 1.89261 -0.00037 0.00000 -0.00055 -0.00055 1.89206 A24 1.88935 0.00023 0.00000 -0.00050 -0.00050 1.88885 A25 1.93956 -0.00077 0.00000 0.00007 0.00007 1.93962 A26 1.90698 0.00016 0.00000 0.00073 0.00073 1.90771 A27 1.94177 0.00021 0.00000 -0.00075 -0.00075 1.94102 A28 1.88913 0.00028 0.00000 0.00052 0.00052 1.88966 A29 1.89464 0.00024 0.00000 -0.00033 -0.00033 1.89431 A30 1.89037 -0.00009 0.00000 -0.00022 -0.00022 1.89016 D1 3.02710 -0.00081 0.00000 0.01615 0.01613 3.04323 D2 0.92507 0.00029 0.00000 -0.00427 -0.00441 0.92065 D3 -1.08873 0.00018 0.00000 -0.00790 -0.00774 -1.09647 D4 -1.16607 -0.00060 0.00000 0.01634 0.01632 -1.14975 D5 3.01508 0.00050 0.00000 -0.00408 -0.00423 3.01086 D6 1.00129 0.00039 0.00000 -0.00772 -0.00755 0.99374 D7 0.94055 -0.00060 0.00000 0.01712 0.01711 0.95765 D8 -1.16148 0.00050 0.00000 -0.00329 -0.00344 -1.16492 D9 3.10791 0.00039 0.00000 -0.00693 -0.00677 3.10114 D10 -1.39627 -0.00040 0.00000 0.00000 0.00001 -1.39626 D11 2.70305 0.00168 0.00000 0.03612 0.03617 2.73923 D12 0.65497 0.00128 0.00000 0.04046 0.04034 0.69531 D13 0.72033 0.00007 0.00000 0.03953 0.03951 0.75985 D14 -1.46353 0.00216 0.00000 0.07565 0.07568 -1.38785 D15 2.77157 0.00176 0.00000 0.07998 0.07984 2.85141 D16 2.70352 0.00013 0.00000 0.03930 0.03935 2.74288 D17 0.51966 0.00222 0.00000 0.07542 0.07552 0.59518 D18 -1.52843 0.00182 0.00000 0.07975 0.07968 -1.44874 D19 -1.11530 -0.00051 0.00000 0.01654 0.01673 -1.09857 D20 0.97170 -0.00050 0.00000 0.01839 0.01858 0.99029 D21 3.08214 -0.00066 0.00000 0.01799 0.01819 3.10032 D22 1.04646 0.00054 0.00000 0.00271 0.00279 1.04925 D23 3.13347 0.00055 0.00000 0.00456 0.00464 3.13810 D24 -1.03928 0.00039 0.00000 0.00416 0.00424 -1.03505 D25 3.06720 0.00016 0.00000 -0.00057 -0.00085 3.06635 D26 -1.12898 0.00017 0.00000 0.00128 0.00100 -1.12798 D27 0.98145 0.00001 0.00000 0.00088 0.00060 0.98205 D28 -1.06690 0.00086 0.00000 0.00286 0.00297 -1.06393 D29 1.01654 0.00082 0.00000 0.00401 0.00413 1.02067 D30 3.10289 0.00093 0.00000 0.00375 0.00386 3.10675 D31 3.04663 -0.00037 0.00000 0.00735 0.00734 3.05397 D32 -1.15312 -0.00041 0.00000 0.00850 0.00850 -1.14462 D33 0.93323 -0.00029 0.00000 0.00824 0.00823 0.94146 D34 1.02867 -0.00053 0.00000 -0.00618 -0.00629 1.02239 D35 3.11211 -0.00057 0.00000 -0.00502 -0.00513 3.10698 D36 -1.08472 -0.00045 0.00000 -0.00529 -0.00540 -1.09012 Item Value Threshold Converged? Maximum Force 0.003534 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.102995 0.001800 NO RMS Displacement 0.030722 0.001200 NO Predicted change in Energy=-5.275204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922981 0.167740 1.039433 2 6 0 0.466923 -0.437827 0.821361 3 6 0 1.455145 -0.408166 2.010423 4 6 0 2.125907 0.959482 2.162959 5 1 0 2.723364 1.168346 1.267032 6 1 0 1.389346 1.760514 2.278970 7 1 0 2.789432 0.976448 3.032220 8 1 0 -1.478439 0.170308 0.094852 9 1 0 -1.494261 -0.408193 1.770757 10 1 0 -0.870512 1.203191 1.395516 11 1 0 0.972217 0.072982 -0.009744 12 1 0 0.340868 -1.482127 0.507339 13 6 0 2.514606 -1.501700 1.845723 14 1 0 2.056385 -2.494673 1.824213 15 1 0 3.049686 -1.349016 0.899352 16 1 0 3.243629 -1.472627 2.661100 17 17 0 0.563832 -0.779026 3.598424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531698 0.000000 3 C 2.632484 1.546393 0.000000 4 C 3.344381 2.550409 1.530899 0.000000 5 H 3.787987 2.805341 2.155551 1.096934 0.000000 6 H 3.069240 2.794314 2.186234 1.094364 1.776032 7 H 4.290363 3.504585 2.177509 1.093695 1.776818 8 H 1.095799 2.163811 3.551051 4.229796 4.474956 9 H 1.092198 2.179100 2.959128 3.889727 4.530737 10 H 1.096224 2.193474 2.895387 3.102723 3.596341 11 H 2.168300 1.098628 2.132088 2.614865 2.428270 12 H 2.145344 1.097753 2.157375 3.448028 3.643957 13 C 3.905655 2.524708 1.531470 2.511801 2.740002 14 H 4.071970 2.786165 2.179375 3.471422 3.764707 15 H 4.254674 2.739892 2.159221 2.789128 2.564914 16 H 4.762483 3.487914 2.180626 2.722610 3.031310 17 Cl 3.107316 2.799623 1.858420 2.742818 3.727094 6 7 8 9 10 6 H 0.000000 7 H 1.772678 0.000000 8 H 3.939964 5.243350 0.000000 9 H 3.643729 4.675313 1.773013 0.000000 10 H 2.489590 4.015645 1.768657 1.768171 0.000000 11 H 2.874017 3.656784 2.454817 3.079810 2.578328 12 H 3.840924 4.291279 2.492101 2.473310 3.076887 13 C 3.477923 2.761253 4.669644 4.156007 4.356392 14 H 4.331092 3.747709 4.752662 4.118658 4.735473 15 H 3.785400 3.166171 4.843498 4.721435 4.704029 16 H 3.746677 2.518332 5.619857 4.936936 5.068320 17 Cl 2.978539 2.890601 4.164988 2.777342 3.292314 11 12 13 14 15 11 H 0.000000 12 H 1.756228 0.000000 13 C 2.881206 2.552801 0.000000 14 H 3.336416 2.387971 1.093813 0.000000 15 H 2.676641 2.740271 1.097835 1.776104 0.000000 16 H 3.831661 3.614525 1.094147 1.776093 1.776697 17 Cl 3.729822 3.177872 2.720246 2.884265 3.713401 16 17 16 H 0.000000 17 Cl 2.922494 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9030483 2.4365400 1.8949641 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5050562051 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.17D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.002542 0.020297 -0.006756 Rot= 0.999981 -0.005444 0.002478 -0.001433 Ang= -0.70 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.368864143 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001519851 0.003668260 -0.001189262 2 6 -0.002942457 -0.004694010 0.002483655 3 6 0.004393411 0.000077862 -0.003522435 4 6 -0.002877559 0.001133309 0.002217681 5 1 -0.000004229 0.000001334 -0.000016853 6 1 -0.000063177 0.000004632 -0.000007058 7 1 0.000023516 0.000016202 0.000020802 8 1 -0.000034889 -0.000026241 -0.000026973 9 1 -0.000030237 -0.000029317 0.000063905 10 1 0.000004595 -0.000033848 -0.000019475 11 1 0.000050104 -0.000053483 -0.000084629 12 1 -0.000081585 0.000056611 0.000072657 13 6 0.000036284 -0.000019941 0.000037074 14 1 0.000015431 0.000000812 -0.000026160 15 1 0.000002876 0.000006087 -0.000009336 16 1 -0.000018846 -0.000013321 -0.000028238 17 17 0.000006909 -0.000094949 0.000034645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694010 RMS 0.001402367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003466853 RMS 0.000665957 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-04 DEPred=-5.28D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.2810D+00 5.7861D-01 Trust test= 9.91D-01 RLast= 1.93D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00350 0.00445 0.01584 0.03895 Eigenvalues --- 0.04471 0.04969 0.05167 0.05255 0.05396 Eigenvalues --- 0.05478 0.05623 0.06640 0.07779 0.07957 Eigenvalues --- 0.11738 0.13019 0.13215 0.13810 0.14001 Eigenvalues --- 0.14817 0.15129 0.15739 0.16133 0.16620 Eigenvalues --- 0.17840 0.18962 0.19358 0.24535 0.28348 Eigenvalues --- 0.29136 0.31041 0.32602 0.33510 0.33747 Eigenvalues --- 0.33987 0.34058 0.34126 0.34262 0.34394 Eigenvalues --- 0.34560 0.34665 0.34729 0.348401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.80251059D-06 EMin= 2.90755508D-03 Quartic linear search produced a step of 0.02525. Iteration 1 RMS(Cart)= 0.00244463 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89449 -0.00008 -0.00000 -0.00016 -0.00017 2.89432 R2 2.07076 0.00004 -0.00001 0.00012 0.00012 2.07087 R3 2.06395 0.00007 -0.00000 0.00014 0.00014 2.06409 R4 2.07156 -0.00004 0.00000 -0.00003 -0.00003 2.07154 R5 2.92226 -0.00001 -0.00014 0.00033 0.00019 2.92245 R6 2.07611 0.00006 0.00002 0.00003 0.00005 2.07616 R7 2.07445 -0.00007 0.00000 -0.00012 -0.00012 2.07433 R8 2.89298 -0.00003 -0.00002 0.00007 0.00005 2.89303 R9 2.89406 0.00005 -0.00001 0.00029 0.00028 2.89433 R10 3.51190 0.00005 0.00004 -0.00086 -0.00082 3.51109 R11 2.07291 0.00001 0.00000 -0.00002 -0.00002 2.07288 R12 2.06805 0.00005 -0.00002 0.00018 0.00015 2.06820 R13 2.06678 0.00003 -0.00000 0.00012 0.00012 2.06690 R14 2.06701 -0.00001 -0.00000 0.00001 0.00001 2.06701 R15 2.07461 0.00001 -0.00000 0.00001 0.00001 2.07461 R16 2.06764 -0.00003 0.00000 -0.00010 -0.00010 2.06754 A1 1.91577 0.00001 0.00002 0.00028 0.00029 1.91607 A2 1.94066 -0.00001 -0.00001 -0.00032 -0.00032 1.94034 A3 1.95654 -0.00001 0.00000 0.00015 0.00015 1.95669 A4 1.88945 -0.00000 -0.00000 -0.00007 -0.00007 1.88938 A5 1.87764 0.00001 -0.00003 -0.00003 -0.00006 1.87758 A6 1.88138 0.00000 0.00002 -0.00001 0.00001 1.88139 A7 2.05199 -0.00015 -0.00006 -0.00086 -0.00093 2.05106 A8 1.91903 -0.00131 0.00085 0.00077 0.00162 1.92065 A9 1.88876 0.00136 -0.00073 -0.00051 -0.00125 1.88751 A10 1.85339 0.00012 -0.00010 0.00106 0.00096 1.85435 A11 1.88766 0.00000 0.00005 -0.00054 -0.00050 1.88716 A12 1.85326 -0.00003 0.00002 0.00018 0.00020 1.85346 A13 1.95384 -0.00064 0.00043 -0.00173 -0.00131 1.95254 A14 1.92378 0.00000 0.00003 -0.00048 -0.00045 1.92334 A15 1.92487 0.00009 -0.00021 0.00108 0.00086 1.92573 A16 1.92357 0.00165 -0.00096 0.00045 -0.00051 1.92306 A17 1.87893 -0.00103 0.00070 0.00072 0.00143 1.88035 A18 1.85583 -0.00006 0.00000 0.00009 0.00010 1.85593 A19 1.90431 -0.00000 0.00001 -0.00018 -0.00018 1.90413 A20 1.94935 -0.00007 0.00005 -0.00053 -0.00048 1.94887 A21 1.93785 0.00004 -0.00004 0.00064 0.00059 1.93844 A22 1.88999 0.00002 0.00001 -0.00007 -0.00006 1.88993 A23 1.89206 -0.00000 -0.00001 0.00010 0.00009 1.89214 A24 1.88885 0.00002 -0.00001 0.00005 0.00003 1.88888 A25 1.93962 0.00002 0.00000 0.00021 0.00021 1.93984 A26 1.90771 -0.00002 0.00002 -0.00013 -0.00011 1.90760 A27 1.94102 0.00002 -0.00002 0.00008 0.00006 1.94108 A28 1.88966 -0.00001 0.00001 -0.00017 -0.00016 1.88949 A29 1.89431 -0.00001 -0.00001 0.00001 -0.00000 1.89431 A30 1.89016 -0.00000 -0.00001 0.00000 -0.00000 1.89015 D1 3.04323 -0.00067 0.00041 0.00511 0.00552 3.04875 D2 0.92065 0.00037 -0.00011 0.00368 0.00356 0.92421 D3 -1.09647 0.00035 -0.00020 0.00334 0.00315 -1.09332 D4 -1.14975 -0.00067 0.00041 0.00500 0.00542 -1.14434 D5 3.01086 0.00037 -0.00011 0.00357 0.00346 3.01431 D6 0.99374 0.00035 -0.00019 0.00323 0.00304 0.99678 D7 0.95765 -0.00068 0.00043 0.00487 0.00530 0.96295 D8 -1.16492 0.00036 -0.00009 0.00343 0.00334 -1.16158 D9 3.10114 0.00034 -0.00017 0.00309 0.00293 3.10407 D10 -1.39626 0.00347 0.00000 0.00000 -0.00000 -1.39626 D11 2.73923 0.00178 0.00091 0.00098 0.00189 2.74112 D12 0.69531 0.00180 0.00102 0.00051 0.00152 0.69683 D13 0.75985 0.00173 0.00100 0.00129 0.00229 0.76213 D14 -1.38785 0.00004 0.00191 0.00227 0.00418 -1.38367 D15 2.85141 0.00006 0.00202 0.00180 0.00381 2.85522 D16 2.74288 0.00175 0.00099 0.00176 0.00276 2.74563 D17 0.59518 0.00007 0.00191 0.00274 0.00465 0.59983 D18 -1.44874 0.00008 0.00201 0.00227 0.00428 -1.44446 D19 -1.09857 -0.00056 0.00042 0.00148 0.00190 -1.09666 D20 0.99029 -0.00058 0.00047 0.00094 0.00142 0.99170 D21 3.10032 -0.00058 0.00046 0.00108 0.00154 3.10187 D22 1.04925 0.00019 0.00007 -0.00003 0.00005 1.04930 D23 3.13810 0.00017 0.00012 -0.00056 -0.00044 3.13766 D24 -1.03505 0.00017 0.00011 -0.00042 -0.00031 -1.03536 D25 3.06635 0.00042 -0.00002 0.00072 0.00069 3.06704 D26 -1.12798 0.00039 0.00003 0.00019 0.00020 -1.12777 D27 0.98205 0.00040 0.00002 0.00032 0.00033 0.98239 D28 -1.06393 0.00011 0.00008 0.00058 0.00066 -1.06327 D29 1.02067 0.00009 0.00010 0.00041 0.00052 1.02119 D30 3.10675 0.00009 0.00010 0.00038 0.00048 3.10723 D31 3.05397 -0.00023 0.00019 0.00280 0.00299 3.05695 D32 -1.14462 -0.00025 0.00021 0.00263 0.00284 -1.14178 D33 0.94146 -0.00025 0.00021 0.00260 0.00280 0.94426 D34 1.02239 0.00018 -0.00016 0.00167 0.00151 1.02389 D35 3.10698 0.00016 -0.00013 0.00150 0.00136 3.10835 D36 -1.09012 0.00016 -0.00014 0.00146 0.00132 -1.08880 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008743 0.001800 NO RMS Displacement 0.002444 0.001200 NO Predicted change in Energy=-1.690616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921973 0.168925 1.039286 2 6 0 0.467387 -0.437651 0.821172 3 6 0 1.454454 -0.408861 2.011344 4 6 0 2.124812 0.959074 2.163365 5 1 0 2.721183 1.168139 1.266775 6 1 0 1.387583 1.759549 2.279739 7 1 0 2.789154 0.976935 3.032064 8 1 0 -1.479573 0.167483 0.095894 9 1 0 -1.491647 -0.404053 1.774285 10 1 0 -0.868911 1.205860 1.390889 11 1 0 0.973935 0.070841 -0.010625 12 1 0 0.339226 -1.482175 0.508978 13 6 0 2.514869 -1.501500 1.845488 14 1 0 2.057478 -2.494797 1.821229 15 1 0 3.050812 -1.346401 0.899995 16 1 0 3.243010 -1.473716 2.661629 17 17 0 0.563347 -0.781999 3.598422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531610 0.000000 3 C 2.631756 1.546493 0.000000 4 C 3.342273 2.549389 1.530927 0.000000 5 H 3.784543 2.802984 2.155439 1.096923 0.000000 6 H 3.066408 2.793183 2.185981 1.094445 1.776050 7 H 4.289115 3.504240 2.178009 1.093759 1.776915 8 H 1.095860 2.163994 3.551005 4.229970 4.474218 9 H 1.092271 2.178846 2.955627 3.884363 4.525185 10 H 1.096209 2.193491 2.896604 3.101613 3.592438 11 H 2.169424 1.098654 2.132926 2.615284 2.426662 12 H 2.144290 1.097688 2.157044 3.447464 3.643095 13 C 3.905401 2.524515 1.531616 2.511496 2.739424 14 H 4.072343 2.785741 2.179658 3.471428 3.763645 15 H 4.254249 2.739731 2.159268 2.787256 2.562440 16 H 4.762074 3.487806 2.180761 2.723435 3.032708 17 Cl 3.107991 2.800161 1.857988 2.743884 3.727717 6 7 8 9 10 6 H 0.000000 7 H 1.772817 0.000000 8 H 3.940106 5.243886 0.000000 9 H 3.636843 4.670589 1.773075 0.000000 10 H 2.487648 4.015882 1.768657 1.768223 0.000000 11 H 2.875519 3.657046 2.457720 3.080670 2.578487 12 H 3.839716 4.291309 2.489988 2.472943 3.076182 13 C 3.477613 2.761491 4.669277 4.154712 4.357342 14 H 4.331103 3.748918 4.751342 4.119430 4.737490 15 H 3.783776 3.164186 4.843843 4.720841 4.703111 16 H 3.747326 2.519701 5.619548 4.934424 5.069793 17 Cl 2.979556 2.892892 4.164462 2.773684 3.297901 11 12 13 14 15 11 H 0.000000 12 H 1.756331 0.000000 13 C 2.879564 2.553440 0.000000 14 H 3.333504 2.387425 1.093816 0.000000 15 H 2.674177 2.742996 1.097838 1.776006 0.000000 16 H 3.830835 3.614684 1.094097 1.776053 1.776655 17 Cl 3.731104 3.175711 2.720091 2.885225 3.713158 16 17 16 H 0.000000 17 Cl 2.921754 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9029904 2.4369135 1.8948387 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5108149013 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.17D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000499 0.001272 0.000276 Rot= 1.000000 -0.000372 0.000107 -0.000072 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368865958 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001453702 0.003757832 -0.001277247 2 6 -0.003158098 -0.004976634 0.002736650 3 6 0.004699773 0.000112568 -0.003877121 4 6 -0.002964959 0.001199664 0.002396465 5 1 -0.000001304 -0.000006276 0.000003255 6 1 -0.000000136 -0.000000619 0.000002665 7 1 -0.000003728 -0.000003124 0.000000972 8 1 -0.000000552 -0.000013033 -0.000002571 9 1 -0.000010035 -0.000008874 0.000006453 10 1 -0.000006194 -0.000013006 -0.000006200 11 1 -0.000006171 -0.000002463 0.000002912 12 1 -0.000010110 -0.000002388 -0.000003689 13 6 -0.000005730 -0.000023821 0.000023063 14 1 -0.000001551 0.000000662 -0.000003783 15 1 0.000000910 0.000002360 -0.000001384 16 1 0.000003138 -0.000004082 -0.000002635 17 17 0.000011044 -0.000018766 0.000002195 ------------------------------------------------------------------- Cartesian Forces: Max 0.004976634 RMS 0.001489861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003574276 RMS 0.000684546 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.81D-06 DEPred=-1.69D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.2810D+00 5.1591D-02 Trust test= 1.07D+00 RLast= 1.72D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00281 0.00350 0.00443 0.01560 0.03903 Eigenvalues --- 0.04474 0.04969 0.05192 0.05248 0.05393 Eigenvalues --- 0.05475 0.05631 0.06660 0.07748 0.07962 Eigenvalues --- 0.11734 0.13017 0.13217 0.13781 0.14034 Eigenvalues --- 0.14673 0.15091 0.15740 0.16196 0.16620 Eigenvalues --- 0.17842 0.18924 0.19028 0.24676 0.28347 Eigenvalues --- 0.29083 0.30991 0.32677 0.33530 0.33747 Eigenvalues --- 0.33986 0.34017 0.34137 0.34236 0.34405 Eigenvalues --- 0.34583 0.34650 0.34731 0.349201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.26357477D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12567 -0.12567 Iteration 1 RMS(Cart)= 0.00033071 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89432 -0.00001 -0.00002 -0.00001 -0.00003 2.89429 R2 2.07087 0.00000 0.00001 -0.00001 0.00001 2.07088 R3 2.06409 0.00001 0.00002 0.00003 0.00004 2.06414 R4 2.07154 -0.00001 -0.00000 -0.00004 -0.00004 2.07150 R5 2.92245 0.00001 0.00002 0.00001 0.00003 2.92248 R6 2.07616 -0.00001 0.00001 -0.00003 -0.00002 2.07613 R7 2.07433 0.00000 -0.00002 0.00004 0.00002 2.07435 R8 2.89303 0.00000 0.00001 -0.00002 -0.00001 2.89302 R9 2.89433 0.00001 0.00003 0.00002 0.00006 2.89439 R10 3.51109 0.00000 -0.00010 0.00005 -0.00005 3.51103 R11 2.07288 -0.00000 -0.00000 -0.00001 -0.00002 2.07287 R12 2.06820 -0.00000 0.00002 -0.00002 0.00000 2.06820 R13 2.06690 -0.00000 0.00002 -0.00001 0.00000 2.06691 R14 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 R15 2.07461 0.00000 0.00000 0.00001 0.00001 2.07463 R16 2.06754 -0.00000 -0.00001 0.00001 -0.00000 2.06754 A1 1.91607 -0.00001 0.00004 -0.00013 -0.00009 1.91598 A2 1.94034 -0.00000 -0.00004 0.00001 -0.00003 1.94031 A3 1.95669 0.00001 0.00002 0.00012 0.00013 1.95683 A4 1.88938 -0.00000 -0.00001 -0.00008 -0.00008 1.88929 A5 1.87758 0.00000 -0.00001 0.00005 0.00004 1.87762 A6 1.88139 -0.00000 0.00000 0.00002 0.00003 1.88141 A7 2.05106 0.00005 -0.00012 0.00018 0.00006 2.05112 A8 1.92065 -0.00143 0.00020 -0.00018 0.00002 1.92067 A9 1.88751 0.00138 -0.00016 0.00001 -0.00015 1.88736 A10 1.85435 0.00004 0.00012 -0.00007 0.00005 1.85440 A11 1.88716 -0.00005 -0.00006 0.00008 0.00002 1.88718 A12 1.85346 -0.00001 0.00003 -0.00003 -0.00000 1.85346 A13 1.95254 -0.00049 -0.00016 0.00003 -0.00013 1.95240 A14 1.92334 -0.00004 -0.00006 -0.00002 -0.00008 1.92325 A15 1.92573 0.00004 0.00011 -0.00002 0.00009 1.92581 A16 1.92306 0.00164 -0.00006 0.00019 0.00012 1.92318 A17 1.88035 -0.00114 0.00018 -0.00003 0.00015 1.88051 A18 1.85593 -0.00001 0.00001 -0.00015 -0.00014 1.85579 A19 1.90413 -0.00000 -0.00002 -0.00000 -0.00003 1.90411 A20 1.94887 0.00000 -0.00006 0.00006 -0.00000 1.94887 A21 1.93844 -0.00001 0.00007 -0.00009 -0.00001 1.93843 A22 1.88993 0.00000 -0.00001 0.00006 0.00005 1.88998 A23 1.89214 0.00000 0.00001 -0.00001 0.00001 1.89215 A24 1.88888 0.00000 0.00000 -0.00002 -0.00001 1.88887 A25 1.93984 -0.00000 0.00003 -0.00006 -0.00003 1.93980 A26 1.90760 -0.00001 -0.00001 -0.00002 -0.00003 1.90756 A27 1.94108 0.00001 0.00001 0.00007 0.00008 1.94116 A28 1.88949 0.00000 -0.00002 -0.00000 -0.00002 1.88947 A29 1.89431 -0.00000 -0.00000 0.00002 0.00002 1.89433 A30 1.89015 -0.00000 -0.00000 -0.00002 -0.00002 1.89013 D1 3.04875 -0.00073 0.00069 0.00021 0.00091 3.04965 D2 0.92421 0.00037 0.00045 0.00033 0.00078 0.92499 D3 -1.09332 0.00038 0.00040 0.00046 0.00085 -1.09247 D4 -1.14434 -0.00074 0.00068 0.00004 0.00072 -1.14362 D5 3.01431 0.00036 0.00043 0.00016 0.00060 3.01491 D6 0.99678 0.00037 0.00038 0.00029 0.00067 0.99745 D7 0.96295 -0.00073 0.00067 0.00016 0.00083 0.96378 D8 -1.16158 0.00037 0.00042 0.00028 0.00070 -1.16088 D9 3.10407 0.00037 0.00037 0.00041 0.00078 3.10485 D10 -1.39626 0.00357 -0.00000 0.00000 0.00000 -1.39626 D11 2.74112 0.00183 0.00024 -0.00024 -0.00000 2.74112 D12 0.69683 0.00184 0.00019 -0.00002 0.00017 0.69699 D13 0.76213 0.00175 0.00029 -0.00018 0.00011 0.76224 D14 -1.38367 0.00000 0.00053 -0.00042 0.00011 -1.38356 D15 2.85522 0.00002 0.00048 -0.00020 0.00027 2.85550 D16 2.74563 0.00174 0.00035 -0.00021 0.00014 2.74577 D17 0.59983 -0.00001 0.00058 -0.00045 0.00014 0.59996 D18 -1.44446 0.00001 0.00054 -0.00023 0.00030 -1.44416 D19 -1.09666 -0.00060 0.00024 -0.00022 0.00002 -1.09665 D20 0.99170 -0.00060 0.00018 -0.00012 0.00006 0.99177 D21 3.10187 -0.00060 0.00019 -0.00016 0.00003 3.10190 D22 1.04930 0.00019 0.00001 -0.00010 -0.00009 1.04920 D23 3.13766 0.00019 -0.00006 0.00001 -0.00005 3.13761 D24 -1.03536 0.00019 -0.00004 -0.00004 -0.00008 -1.03544 D25 3.06704 0.00041 0.00009 -0.00020 -0.00011 3.06693 D26 -1.12777 0.00041 0.00003 -0.00009 -0.00007 -1.12784 D27 0.98239 0.00041 0.00004 -0.00014 -0.00009 0.98229 D28 -1.06327 0.00016 0.00008 0.00020 0.00028 -1.06299 D29 1.02119 0.00016 0.00007 0.00015 0.00021 1.02140 D30 3.10723 0.00016 0.00006 0.00016 0.00022 3.10744 D31 3.05695 -0.00033 0.00038 0.00005 0.00042 3.05738 D32 -1.14178 -0.00033 0.00036 -0.00001 0.00035 -1.14143 D33 0.94426 -0.00033 0.00035 0.00000 0.00036 0.94462 D34 1.02389 0.00018 0.00019 0.00007 0.00026 1.02415 D35 3.10835 0.00017 0.00017 0.00002 0.00019 3.10854 D36 -1.08880 0.00017 0.00017 0.00003 0.00019 -1.08860 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-2.952853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5465 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5316 -DE/DX = 0.0 ! ! R10 R(3,17) 1.858 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1731 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1104 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.2533 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5774 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7957 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.5171 -DE/DX = 0.0001 ! ! A8 A(1,2,11) 110.0451 -DE/DX = -0.0014 ! ! A9 A(1,2,12) 108.1465 -DE/DX = 0.0014 ! ! A10 A(3,2,11) 106.2465 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1265 -DE/DX = -0.0001 ! ! A12 A(11,2,12) 106.1956 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.872 -DE/DX = -0.0005 ! ! A14 A(2,3,13) 110.199 -DE/DX = 0.0 ! ! A15 A(2,3,17) 110.3361 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.1834 -DE/DX = 0.0016 ! ! A17 A(4,3,17) 107.7363 -DE/DX = -0.0011 ! ! A18 A(13,3,17) 106.337 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0989 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6619 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0647 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2847 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.4117 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2251 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1444 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2972 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.2156 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.26 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5359 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2977 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 174.6803 -DE/DX = -0.0007 ! ! D2 D(8,1,2,11) 52.9535 -DE/DX = 0.0004 ! ! D3 D(8,1,2,12) -62.6428 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -65.5658 -DE/DX = -0.0007 ! ! D5 D(9,1,2,11) 172.7073 -DE/DX = 0.0004 ! ! D6 D(9,1,2,12) 57.1111 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 55.1731 -DE/DX = -0.0007 ! ! D8 D(10,1,2,11) -66.5538 -DE/DX = 0.0004 ! ! D9 D(10,1,2,12) 177.85 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) -79.9998 -DE/DX = 0.0036 ! ! D11 D(1,2,3,13) 157.0547 -DE/DX = 0.0018 ! ! D12 D(1,2,3,17) 39.9254 -DE/DX = 0.0018 ! ! D13 D(11,2,3,4) 43.6671 -DE/DX = 0.0017 ! ! D14 D(11,2,3,13) -79.2785 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 163.5922 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 157.3131 -DE/DX = 0.0017 ! ! D17 D(12,2,3,13) 34.3676 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -82.7617 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.8342 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) 56.8205 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 177.7238 -DE/DX = -0.0006 ! ! D22 D(13,3,4,5) 60.1202 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) 179.7749 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -59.3218 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 175.7286 -DE/DX = 0.0004 ! ! D26 D(17,3,4,6) -64.6167 -DE/DX = 0.0004 ! ! D27 D(17,3,4,7) 56.2866 -DE/DX = 0.0004 ! ! D28 D(2,3,13,14) -60.9207 -DE/DX = 0.0002 ! ! D29 D(2,3,13,15) 58.5096 -DE/DX = 0.0002 ! ! D30 D(2,3,13,16) 178.031 -DE/DX = 0.0002 ! ! D31 D(4,3,13,14) 175.1506 -DE/DX = -0.0003 ! ! D32 D(4,3,13,15) -65.419 -DE/DX = -0.0003 ! ! D33 D(4,3,13,16) 54.1023 -DE/DX = -0.0003 ! ! D34 D(17,3,13,14) 58.6649 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 178.0952 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -62.3834 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01243340 RMS(Int)= 0.00787334 Iteration 2 RMS(Cart)= 0.00009354 RMS(Int)= 0.00787313 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00787313 Iteration 1 RMS(Cart)= 0.00832731 RMS(Int)= 0.00525580 Iteration 2 RMS(Cart)= 0.00557377 RMS(Int)= 0.00580847 Iteration 3 RMS(Cart)= 0.00372769 RMS(Int)= 0.00668195 Iteration 4 RMS(Cart)= 0.00249174 RMS(Int)= 0.00741480 Iteration 5 RMS(Cart)= 0.00166502 RMS(Int)= 0.00795211 Iteration 6 RMS(Cart)= 0.00111234 RMS(Int)= 0.00832799 Iteration 7 RMS(Cart)= 0.00074300 RMS(Int)= 0.00858556 Iteration 8 RMS(Cart)= 0.00049625 RMS(Int)= 0.00876022 Iteration 9 RMS(Cart)= 0.00033143 RMS(Int)= 0.00887796 Iteration 10 RMS(Cart)= 0.00022134 RMS(Int)= 0.00895706 Iteration 11 RMS(Cart)= 0.00014781 RMS(Int)= 0.00901009 Iteration 12 RMS(Cart)= 0.00009871 RMS(Int)= 0.00904559 Iteration 13 RMS(Cart)= 0.00006592 RMS(Int)= 0.00906933 Iteration 14 RMS(Cart)= 0.00004402 RMS(Int)= 0.00908521 Iteration 15 RMS(Cart)= 0.00002939 RMS(Int)= 0.00909582 Iteration 16 RMS(Cart)= 0.00001963 RMS(Int)= 0.00910290 Iteration 17 RMS(Cart)= 0.00001311 RMS(Int)= 0.00910764 Iteration 18 RMS(Cart)= 0.00000875 RMS(Int)= 0.00911080 Iteration 19 RMS(Cart)= 0.00000584 RMS(Int)= 0.00911291 Iteration 20 RMS(Cart)= 0.00000390 RMS(Int)= 0.00911432 Iteration 21 RMS(Cart)= 0.00000261 RMS(Int)= 0.00911526 Iteration 22 RMS(Cart)= 0.00000174 RMS(Int)= 0.00911589 Iteration 23 RMS(Cart)= 0.00000116 RMS(Int)= 0.00911631 Iteration 24 RMS(Cart)= 0.00000078 RMS(Int)= 0.00911659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898116 0.194695 1.037974 2 6 0 0.468583 -0.464575 0.829231 3 6 0 1.468398 -0.427109 2.008507 4 6 0 2.084293 0.965475 2.167946 5 1 0 2.670179 1.203589 1.271650 6 1 0 1.316060 1.735373 2.290656 7 1 0 2.749157 1.004280 3.035587 8 1 0 -1.457778 0.194246 0.095798 9 1 0 -1.485786 -0.343494 1.785135 10 1 0 -0.807917 1.235886 1.368995 11 1 0 0.964630 0.039127 -0.011754 12 1 0 0.339530 -1.511655 0.526041 13 6 0 2.528062 -1.519530 1.836252 14 1 0 2.071051 -2.513134 1.818151 15 1 0 3.055865 -1.366324 0.885872 16 1 0 3.263114 -1.489452 2.646094 17 17 0 0.595821 -0.791743 3.607793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531691 0.000000 3 C 2.632292 1.546521 0.000000 4 C 3.281113 2.539236 1.531025 0.000000 5 H 3.715534 2.797415 2.155554 1.096953 0.000000 6 H 2.974135 2.773762 2.186125 1.094524 1.776176 7 H 4.236565 3.496650 2.178098 1.093779 1.776917 8 H 1.095864 2.163987 3.550640 4.175507 4.409243 9 H 1.092361 2.178985 2.963797 3.821702 4.464210 10 H 1.096261 2.193711 2.890698 3.012693 3.479607 11 H 2.143818 1.098651 2.133686 2.619706 2.431459 12 H 2.169210 1.097704 2.155989 3.446189 3.655189 13 C 3.913376 2.523584 1.531647 2.546017 2.784663 14 H 4.093528 2.782528 2.179662 3.496177 3.804161 15 H 4.253690 2.740508 2.159279 2.832834 2.627171 16 H 4.768463 3.487230 2.180848 2.764944 3.081094 17 Cl 3.131913 2.800650 1.857973 2.715976 3.707003 6 7 8 9 10 6 H 0.000000 7 H 1.772903 0.000000 8 H 3.858323 5.195846 0.000000 9 H 3.525278 4.616803 1.773078 0.000000 10 H 2.368591 3.934964 1.768718 1.768366 0.000000 11 H 2.881293 3.660922 2.429752 3.062638 2.545707 12 H 3.822390 4.293489 2.515060 2.506332 3.094541 13 C 3.502831 2.803017 4.674734 4.182900 4.351942 14 H 4.340862 3.783408 4.769596 4.166476 4.748194 15 H 3.823724 3.214826 4.840720 4.741461 4.683344 16 H 3.783762 2.575764 5.623671 4.960497 5.062780 17 Cl 2.939372 2.861812 4.186115 2.802874 3.330762 11 12 13 14 15 11 H 0.000000 12 H 1.756388 0.000000 13 C 2.879038 2.550762 0.000000 14 H 3.329678 2.381318 1.093817 0.000000 15 H 2.674750 2.743916 1.097849 1.776000 0.000000 16 H 3.831937 3.611435 1.094098 1.776071 1.776653 17 Cl 3.731955 3.175084 2.720586 2.888305 3.713599 16 17 16 H 0.000000 17 Cl 2.919951 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9230444 2.4170132 1.9052770 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.6464203256 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000275 -0.007813 0.013877 Rot= 0.999997 -0.000636 -0.002225 -0.000766 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369226722 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167807 -0.000074312 0.000168808 2 6 -0.001349072 -0.001381317 0.001142510 3 6 -0.000344512 0.002426918 -0.002756111 4 6 0.001733815 -0.000951044 0.000478514 5 1 0.000375592 0.000396225 -0.000126680 6 1 0.000145475 -0.000845451 0.000000310 7 1 0.000144691 0.000103954 -0.000084710 8 1 -0.000012960 -0.000036769 0.000093269 9 1 -0.000524442 0.000163849 0.000218750 10 1 0.000337078 -0.000390343 -0.000227185 11 1 0.002423799 -0.001467478 -0.000162380 12 1 -0.002665036 0.000696924 0.000294253 13 6 0.001471508 0.003206758 0.000261049 14 1 -0.000351222 0.000417005 0.000096872 15 1 0.000106160 0.000030689 -0.000040343 16 1 0.000089510 -0.000025377 0.000006574 17 17 -0.001748191 -0.002270230 0.000636499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206758 RMS 0.001100775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970323 RMS 0.000986458 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.00350 0.00443 0.01559 0.03920 Eigenvalues --- 0.04437 0.04970 0.05193 0.05247 0.05392 Eigenvalues --- 0.05473 0.05630 0.06712 0.07719 0.07967 Eigenvalues --- 0.11720 0.13024 0.13218 0.13767 0.14023 Eigenvalues --- 0.14657 0.15089 0.15739 0.16207 0.16618 Eigenvalues --- 0.17843 0.18935 0.19035 0.24600 0.28352 Eigenvalues --- 0.29083 0.30994 0.32718 0.33526 0.33746 Eigenvalues --- 0.33986 0.34017 0.34136 0.34237 0.34404 Eigenvalues --- 0.34583 0.34651 0.34736 0.349191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.87484037D-04 EMin= 2.80548544D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03132746 RMS(Int)= 0.00052917 Iteration 2 RMS(Cart)= 0.00058481 RMS(Int)= 0.00011606 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011606 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000412 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000457 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000490 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89448 -0.00008 0.00000 -0.00052 -0.00052 2.89395 R2 2.07088 -0.00007 0.00000 -0.00016 -0.00016 2.07072 R3 2.06426 0.00035 0.00000 0.00043 0.00043 2.06469 R4 2.07163 -0.00041 0.00000 -0.00064 -0.00064 2.07099 R5 2.92250 -0.00006 0.00000 -0.00468 -0.00468 2.91782 R6 2.07615 0.00055 0.00000 0.00063 0.00063 2.07678 R7 2.07436 -0.00043 0.00000 0.00013 0.00013 2.07449 R8 2.89322 -0.00019 0.00000 -0.00098 -0.00098 2.89224 R9 2.89439 -0.00171 0.00000 -0.00017 -0.00017 2.89423 R10 3.51106 0.00181 0.00000 0.00212 0.00212 3.51318 R11 2.07294 0.00039 0.00000 0.00008 0.00008 2.07302 R12 2.06835 -0.00070 0.00000 -0.00104 -0.00104 2.06731 R13 2.06694 0.00002 0.00000 -0.00009 -0.00009 2.06685 R14 2.06701 -0.00023 0.00000 -0.00006 -0.00006 2.06696 R15 2.07463 0.00009 0.00000 0.00001 0.00001 2.07465 R16 2.06755 0.00006 0.00000 -0.00004 -0.00004 2.06751 A1 1.91595 0.00002 0.00000 -0.00052 -0.00052 1.91543 A2 1.94034 0.00081 0.00000 -0.00039 -0.00039 1.93994 A3 1.95685 -0.00070 0.00000 0.00186 0.00186 1.95871 A4 1.88926 -0.00028 0.00000 -0.00107 -0.00107 1.88819 A5 1.87760 0.00018 0.00000 -0.00096 -0.00096 1.87664 A6 1.88143 -0.00004 0.00000 0.00099 0.00099 1.88242 A7 2.05162 -0.00046 0.00000 -0.00023 -0.00045 2.05117 A8 1.88584 0.00168 0.00000 0.03245 0.03253 1.91836 A9 1.92123 -0.00144 0.00000 -0.02974 -0.02971 1.89152 A10 1.85532 -0.00147 0.00000 -0.00359 -0.00381 1.85150 A11 1.88571 0.00180 0.00000 0.00209 0.00184 1.88754 A12 1.85353 -0.00009 0.00000 0.00029 0.00055 1.85408 A13 1.94069 0.00225 0.00000 0.01682 0.01657 1.95725 A14 1.92222 0.00168 0.00000 0.00066 0.00073 1.92296 A15 1.92623 -0.00227 0.00000 -0.00790 -0.00824 1.91799 A16 1.96291 -0.00397 0.00000 -0.03589 -0.03576 1.92714 A17 1.85229 0.00155 0.00000 0.02780 0.02773 1.88002 A18 1.85641 0.00061 0.00000 -0.00143 -0.00119 1.85523 A19 1.90414 0.00068 0.00000 0.00031 0.00031 1.90445 A20 1.94887 -0.00085 0.00000 0.00233 0.00233 1.95120 A21 1.93843 0.00023 0.00000 -0.00202 -0.00202 1.93641 A22 1.88999 0.00010 0.00000 0.00077 0.00077 1.89075 A23 1.89208 -0.00036 0.00000 -0.00068 -0.00068 1.89140 A24 1.88889 0.00020 0.00000 -0.00073 -0.00073 1.88817 A25 1.93980 -0.00077 0.00000 -0.00023 -0.00023 1.93957 A26 1.90756 0.00015 0.00000 0.00032 0.00032 1.90788 A27 1.94116 0.00021 0.00000 0.00004 0.00004 1.94120 A28 1.88947 0.00027 0.00000 0.00025 0.00025 1.88972 A29 1.89433 0.00024 0.00000 -0.00006 -0.00006 1.89428 A30 1.89013 -0.00009 0.00000 -0.00032 -0.00032 1.88981 D1 3.03161 -0.00068 0.00000 0.02635 0.02635 3.05796 D2 0.93377 0.00024 0.00000 0.00549 0.00534 0.93911 D3 -1.08323 0.00018 0.00000 0.00289 0.00304 -1.08018 D4 -1.16169 -0.00050 0.00000 0.02443 0.02443 -1.13726 D5 3.02365 0.00042 0.00000 0.00357 0.00342 3.02707 D6 1.00666 0.00036 0.00000 0.00097 0.00112 1.00778 D7 0.94576 -0.00047 0.00000 0.02671 0.02671 0.97247 D8 -1.15208 0.00045 0.00000 0.00586 0.00570 -1.14638 D9 3.11411 0.00039 0.00000 0.00325 0.00340 3.11752 D10 -1.30900 -0.00085 0.00000 0.00000 0.00001 -1.30899 D11 2.78625 0.00142 0.00000 0.03379 0.03384 2.82009 D12 0.74175 0.00103 0.00000 0.03989 0.03978 0.78152 D13 0.80476 -0.00012 0.00000 0.03937 0.03936 0.84412 D14 -1.38317 0.00216 0.00000 0.07316 0.07319 -1.30998 D15 2.85551 0.00177 0.00000 0.07927 0.07913 2.93464 D16 2.78813 -0.00010 0.00000 0.03894 0.03899 2.82713 D17 0.60020 0.00217 0.00000 0.07272 0.07282 0.67303 D18 -1.44431 0.00178 0.00000 0.07883 0.07876 -1.36554 D19 -1.11124 -0.00043 0.00000 0.01758 0.01777 -1.09347 D20 0.97721 -0.00040 0.00000 0.02019 0.02038 0.99759 D21 3.08737 -0.00056 0.00000 0.01946 0.01965 3.10702 D22 1.05378 0.00052 0.00000 0.00442 0.00449 1.05828 D23 -3.14095 0.00055 0.00000 0.00703 0.00711 -3.13384 D24 -1.03079 0.00039 0.00000 0.00630 0.00638 -1.02441 D25 3.07680 0.00010 0.00000 0.00064 0.00037 3.07717 D26 -1.11794 0.00014 0.00000 0.00325 0.00299 -1.11495 D27 0.99222 -0.00003 0.00000 0.00252 0.00226 0.99448 D28 -1.05895 0.00090 0.00000 0.00636 0.00646 -1.05249 D29 1.02543 0.00086 0.00000 0.00673 0.00683 1.03227 D30 3.11148 0.00098 0.00000 0.00656 0.00666 3.11814 D31 3.04902 -0.00040 0.00000 0.01014 0.01014 3.05916 D32 -1.14978 -0.00044 0.00000 0.01051 0.01051 -1.13927 D33 0.93626 -0.00032 0.00000 0.01034 0.01034 0.94660 D34 1.02849 -0.00054 0.00000 -0.00358 -0.00368 1.02480 D35 3.11287 -0.00058 0.00000 -0.00321 -0.00332 3.10955 D36 -1.08427 -0.00046 0.00000 -0.00338 -0.00349 -1.08775 Item Value Threshold Converged? Maximum Force 0.003582 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.100859 0.001800 NO RMS Displacement 0.031322 0.001200 NO Predicted change in Energy=-5.119660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903044 0.202704 1.029976 2 6 0 0.459070 -0.468653 0.832102 3 6 0 1.454208 -0.424932 2.011874 4 6 0 2.092784 0.956155 2.177030 5 1 0 2.674468 1.192893 1.277587 6 1 0 1.340020 1.737771 2.315585 7 1 0 2.766768 0.974881 3.038218 8 1 0 -1.470720 0.171523 0.093226 9 1 0 -1.486456 -0.308503 1.799423 10 1 0 -0.808153 1.254323 1.323468 11 1 0 0.979755 -0.014245 -0.022395 12 1 0 0.291125 -1.520167 0.565224 13 6 0 2.534868 -1.495104 1.831382 14 1 0 2.096116 -2.496398 1.795651 15 1 0 3.066738 -1.318450 0.887351 16 1 0 3.263561 -1.463609 2.646870 17 17 0 0.574040 -0.834532 3.597357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531414 0.000000 3 C 2.629579 1.544044 0.000000 4 C 3.295209 2.551064 1.530509 0.000000 5 H 3.720265 2.804849 2.155358 1.096995 0.000000 6 H 3.006751 2.800910 2.186907 1.093971 1.776255 7 H 4.254034 3.503741 2.176159 1.093732 1.776476 8 H 1.095778 2.163297 3.548546 4.201958 4.430405 9 H 1.092589 2.178631 2.950627 3.814827 4.454188 10 H 1.095921 2.194525 2.900358 3.038570 3.483465 11 H 2.167829 1.098983 2.128854 2.649147 2.453403 12 H 2.147165 1.097775 2.155249 3.460645 3.680825 13 C 3.917147 2.522122 1.531558 2.514674 2.748000 14 H 4.106869 2.778506 2.179396 3.473555 3.770112 15 H 4.253636 2.743198 2.159439 2.790285 2.571576 16 H 4.769857 3.485468 2.180785 2.728869 3.046140 17 Cl 3.138325 2.791724 1.859092 2.744171 3.728750 6 7 8 9 10 6 H 0.000000 7 H 1.771951 0.000000 8 H 3.910533 5.222515 0.000000 9 H 3.527410 4.612114 1.772508 0.000000 10 H 2.415091 3.974734 1.767751 1.768913 0.000000 11 H 2.943722 3.679556 2.460225 3.080228 2.572397 12 H 3.844229 4.297647 2.487709 2.480156 3.079145 13 C 3.480459 2.758814 4.673711 4.192862 4.358109 14 H 4.332458 3.747469 4.768477 4.197823 4.767142 15 H 3.789709 3.158414 4.841403 4.752204 4.671631 16 H 3.749479 2.519164 5.622115 4.961360 5.071232 17 Cl 2.974290 2.897355 4.179968 2.784765 3.382949 11 12 13 14 15 11 H 0.000000 12 H 1.757073 0.000000 13 C 2.836865 2.576464 0.000000 14 H 3.273016 2.392691 1.093786 0.000000 15 H 2.623754 2.801514 1.097856 1.776141 0.000000 16 H 3.800183 3.629300 1.094078 1.775994 1.776434 17 Cl 3.733641 3.121533 2.720270 2.885249 3.713739 16 17 16 H 0.000000 17 Cl 2.921076 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9151451 2.4229961 1.8946065 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4891355088 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.003358 0.020914 -0.005227 Rot= 0.999981 -0.005564 0.002356 -0.001444 Ang= -0.71 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.369736550 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001204249 0.002759513 -0.001096363 2 6 -0.002673696 -0.003994225 0.002303392 3 6 0.003745538 -0.000050266 -0.003259790 4 6 -0.002299588 0.000738495 0.002145775 5 1 -0.000018423 0.000036798 -0.000048708 6 1 -0.000091177 -0.000018237 -0.000027364 7 1 0.000054848 0.000030793 -0.000003176 8 1 -0.000040919 0.000029467 0.000006228 9 1 0.000040562 0.000052116 0.000041041 10 1 0.000105061 0.000083117 0.000010507 11 1 0.000035615 -0.000051242 -0.000105649 12 1 -0.000005602 0.000115259 0.000085264 13 6 0.000097569 0.000206500 -0.000134399 14 1 0.000008780 0.000005017 0.000007371 15 1 0.000020569 -0.000011701 0.000023244 16 1 -0.000054986 0.000015343 0.000022443 17 17 -0.000128399 0.000053252 0.000030185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994225 RMS 0.001204128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002913646 RMS 0.000565183 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-04 DEPred=-5.12D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.2810D+00 5.7826D-01 Trust test= 9.96D-01 RLast= 1.93D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00350 0.00443 0.01586 0.03906 Eigenvalues --- 0.04470 0.04967 0.05190 0.05246 0.05384 Eigenvalues --- 0.05477 0.05634 0.06747 0.07741 0.07968 Eigenvalues --- 0.11802 0.13007 0.13226 0.13746 0.13998 Eigenvalues --- 0.14695 0.15091 0.15764 0.16137 0.16614 Eigenvalues --- 0.17833 0.18875 0.18927 0.24405 0.28358 Eigenvalues --- 0.29084 0.30996 0.32660 0.33510 0.33747 Eigenvalues --- 0.33987 0.34022 0.34131 0.34236 0.34394 Eigenvalues --- 0.34586 0.34651 0.34742 0.349251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.76027674D-06 EMin= 2.80472366D-03 Quartic linear search produced a step of 0.03250. Iteration 1 RMS(Cart)= 0.00344916 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89395 -0.00002 -0.00002 0.00008 0.00006 2.89402 R2 2.07072 0.00001 -0.00001 0.00005 0.00004 2.07076 R3 2.06469 -0.00002 0.00001 -0.00014 -0.00012 2.06457 R4 2.07099 0.00009 -0.00002 0.00034 0.00032 2.07131 R5 2.91782 -0.00006 -0.00015 0.00027 0.00011 2.91793 R6 2.07678 0.00008 0.00002 0.00005 0.00007 2.07685 R7 2.07449 -0.00013 0.00000 -0.00037 -0.00036 2.07413 R8 2.89224 -0.00005 -0.00003 0.00014 0.00011 2.89235 R9 2.89423 -0.00009 -0.00001 -0.00017 -0.00017 2.89405 R10 3.51318 0.00007 0.00007 -0.00029 -0.00022 3.51296 R11 2.07302 0.00004 0.00000 0.00007 0.00007 2.07309 R12 2.06731 0.00005 -0.00003 0.00020 0.00017 2.06748 R13 2.06685 0.00003 -0.00000 0.00006 0.00006 2.06691 R14 2.06696 -0.00001 -0.00000 0.00003 0.00003 2.06698 R15 2.07465 -0.00001 0.00000 -0.00007 -0.00007 2.07458 R16 2.06751 -0.00002 -0.00000 -0.00007 -0.00007 2.06744 A1 1.91543 0.00011 -0.00002 0.00101 0.00100 1.91643 A2 1.93994 0.00001 -0.00001 0.00001 0.00000 1.93994 A3 1.95871 -0.00017 0.00006 -0.00130 -0.00124 1.95747 A4 1.88819 -0.00001 -0.00003 0.00053 0.00049 1.88868 A5 1.87664 0.00002 -0.00003 -0.00007 -0.00010 1.87654 A6 1.88242 0.00004 0.00003 -0.00014 -0.00011 1.88231 A7 2.05117 -0.00044 -0.00001 -0.00192 -0.00194 2.04923 A8 1.91836 -0.00104 0.00106 0.00043 0.00149 1.91985 A9 1.89152 0.00129 -0.00097 0.00055 -0.00041 1.89111 A10 1.85150 0.00023 -0.00012 0.00158 0.00145 1.85295 A11 1.88754 0.00005 0.00006 -0.00075 -0.00070 1.88684 A12 1.85408 -0.00008 0.00002 0.00029 0.00031 1.85440 A13 1.95725 -0.00033 0.00054 -0.00073 -0.00020 1.95705 A14 1.92296 0.00008 0.00002 0.00048 0.00051 1.92346 A15 1.91799 -0.00010 -0.00027 0.00050 0.00022 1.91821 A16 1.92714 0.00114 -0.00116 -0.00067 -0.00183 1.92531 A17 1.88002 -0.00093 0.00090 -0.00044 0.00046 1.88048 A18 1.85523 0.00013 -0.00004 0.00093 0.00090 1.85613 A19 1.90445 0.00001 0.00001 -0.00014 -0.00013 1.90432 A20 1.95120 -0.00014 0.00008 -0.00087 -0.00080 1.95040 A21 1.93641 0.00009 -0.00007 0.00081 0.00075 1.93716 A22 1.89075 0.00002 0.00002 -0.00041 -0.00039 1.89037 A23 1.89140 -0.00002 -0.00002 0.00026 0.00024 1.89164 A24 1.88817 0.00004 -0.00002 0.00035 0.00033 1.88849 A25 1.93957 0.00001 -0.00001 0.00041 0.00041 1.93998 A26 1.90788 0.00005 0.00001 0.00031 0.00032 1.90820 A27 1.94120 -0.00008 0.00000 -0.00074 -0.00073 1.94047 A28 1.88972 -0.00001 0.00001 0.00006 0.00007 1.88979 A29 1.89428 0.00001 -0.00000 -0.00016 -0.00016 1.89411 A30 1.88981 0.00002 -0.00001 0.00012 0.00011 1.88992 D1 3.05796 -0.00058 0.00086 0.00511 0.00596 3.06392 D2 0.93911 0.00030 0.00017 0.00404 0.00421 0.94332 D3 -1.08018 0.00024 0.00010 0.00316 0.00326 -1.07692 D4 -1.13726 -0.00051 0.00079 0.00643 0.00722 -1.13004 D5 3.02707 0.00037 0.00011 0.00536 0.00547 3.03254 D6 1.00778 0.00031 0.00004 0.00448 0.00452 1.01230 D7 0.97247 -0.00056 0.00087 0.00535 0.00622 0.97869 D8 -1.14638 0.00031 0.00019 0.00428 0.00447 -1.14191 D9 3.11752 0.00025 0.00011 0.00340 0.00352 3.12103 D10 -1.30899 0.00291 0.00000 0.00000 0.00000 -1.30899 D11 2.82009 0.00161 0.00110 0.00103 0.00214 2.82223 D12 0.78152 0.00146 0.00129 -0.00068 0.00061 0.78213 D13 0.84412 0.00142 0.00128 0.00053 0.00181 0.84593 D14 -1.30998 0.00012 0.00238 0.00156 0.00394 -1.30604 D15 2.93464 -0.00003 0.00257 -0.00015 0.00241 2.93705 D16 2.82713 0.00146 0.00127 0.00128 0.00255 2.82967 D17 0.67303 0.00016 0.00237 0.00231 0.00468 0.67771 D18 -1.36554 0.00001 0.00256 0.00060 0.00315 -1.36239 D19 -1.09347 -0.00051 0.00058 0.00437 0.00495 -1.08852 D20 0.99759 -0.00056 0.00066 0.00322 0.00389 1.00148 D21 3.10702 -0.00054 0.00064 0.00363 0.00428 3.11130 D22 1.05828 0.00020 0.00015 0.00398 0.00413 1.06241 D23 -3.13384 0.00014 0.00023 0.00283 0.00306 -3.13078 D24 -1.02441 0.00016 0.00021 0.00324 0.00345 -1.02096 D25 3.07717 0.00044 0.00001 0.00448 0.00449 3.08166 D26 -1.11495 0.00038 0.00010 0.00333 0.00342 -1.11153 D27 0.99448 0.00040 0.00007 0.00375 0.00381 0.99829 D28 -1.05249 0.00013 0.00021 0.00153 0.00174 -1.05074 D29 1.03227 0.00016 0.00022 0.00206 0.00229 1.03455 D30 3.11814 0.00016 0.00022 0.00196 0.00217 3.12032 D31 3.05916 -0.00030 0.00033 0.00259 0.00292 3.06208 D32 -1.13927 -0.00027 0.00034 0.00313 0.00347 -1.13580 D33 0.94660 -0.00027 0.00034 0.00302 0.00336 0.94996 D34 1.02480 0.00014 -0.00012 0.00293 0.00281 1.02761 D35 3.10955 0.00017 -0.00011 0.00346 0.00335 3.11291 D36 -1.08775 0.00017 -0.00011 0.00336 0.00324 -1.08451 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.010154 0.001800 NO RMS Displacement 0.003449 0.001200 NO Predicted change in Energy=-2.862707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902132 0.203566 1.029888 2 6 0 0.459160 -0.469158 0.830740 3 6 0 1.453019 -0.425960 2.011687 4 6 0 2.091874 0.954993 2.177437 5 1 0 2.670437 1.193539 1.276413 6 1 0 1.338673 1.735777 2.318986 7 1 0 2.768438 0.973129 3.036651 8 1 0 -1.473608 0.168887 0.095549 9 1 0 -1.482738 -0.303171 1.804306 10 1 0 -0.804604 1.256583 1.318094 11 1 0 0.980411 -0.016849 -0.024572 12 1 0 0.289538 -1.520719 0.565907 13 6 0 2.535416 -1.494290 1.831476 14 1 0 2.098407 -2.496227 1.792147 15 1 0 3.070091 -1.314669 0.889633 16 1 0 3.261259 -1.463525 2.649480 17 17 0 0.571507 -0.836250 3.596108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531448 0.000000 3 C 2.628111 1.544104 0.000000 4 C 3.293263 2.550991 1.530568 0.000000 5 H 3.715382 2.802308 2.155344 1.097034 0.000000 6 H 3.005104 2.801814 2.186461 1.094062 1.776112 7 H 4.253517 3.504141 2.176771 1.093762 1.776688 8 H 1.095800 2.164069 3.548319 4.202961 4.429160 9 H 1.092525 2.178612 2.945633 3.807894 4.446085 10 H 1.096092 2.193808 2.899807 3.036283 3.475863 11 H 2.168971 1.099019 2.130042 2.651164 2.452303 12 H 2.146745 1.097583 2.154638 3.460433 3.679768 13 C 3.916886 2.522540 1.531466 2.513047 2.747863 14 H 4.107695 2.778569 2.179617 3.472666 3.769293 15 H 4.254793 2.745054 2.159567 2.786883 2.569130 16 H 4.768237 3.485447 2.180149 2.727547 3.048666 17 Cl 3.136609 2.791889 1.858977 2.744576 3.729147 6 7 8 9 10 6 H 0.000000 7 H 1.772259 0.000000 8 H 3.912511 5.224159 0.000000 9 H 3.518887 4.606530 1.772787 0.000000 10 H 2.413514 3.974974 1.767842 1.768926 0.000000 11 H 2.948273 3.680786 2.463967 3.081213 2.571120 12 H 3.844312 4.297534 2.486903 2.481333 3.078366 13 C 3.478964 2.755885 4.674598 4.191069 4.357361 14 H 4.331814 3.746220 4.768707 4.199314 4.768205 15 H 3.787622 3.151936 4.845277 4.752684 4.669923 16 H 3.747144 2.515960 5.621947 4.956434 5.069794 17 Cl 2.972358 2.900579 4.176926 2.777526 3.385702 11 12 13 14 15 11 H 0.000000 12 H 1.757156 0.000000 13 C 2.836509 2.578048 0.000000 14 H 3.270733 2.393175 1.093801 0.000000 15 H 2.624285 2.806908 1.097820 1.776170 0.000000 16 H 3.800748 3.629831 1.094040 1.775871 1.776447 17 Cl 3.734695 3.119315 2.721008 2.888118 3.714407 16 17 16 H 0.000000 17 Cl 2.919648 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9148134 2.4249799 1.8948038 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5159023329 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000836 0.001002 -0.001466 Rot= 1.000000 -0.000259 0.000279 -0.000009 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369739551 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001310831 0.003063289 -0.001227116 2 6 -0.002896745 -0.004139718 0.002612811 3 6 0.004121948 0.000137784 -0.003459485 4 6 -0.002559291 0.000919894 0.002123810 5 1 0.000003628 0.000006712 -0.000000112 6 1 0.000005197 0.000004560 0.000002802 7 1 0.000006355 0.000004502 -0.000004935 8 1 0.000000620 0.000005410 0.000011170 9 1 0.000012070 0.000004809 -0.000010266 10 1 0.000007995 0.000009984 -0.000011940 11 1 -0.000004702 -0.000005165 -0.000005001 12 1 0.000011594 -0.000014703 -0.000010284 13 6 -0.000006849 0.000009724 -0.000021439 14 1 0.000000477 -0.000010721 0.000002524 15 1 -0.000005448 0.000001206 0.000010689 16 1 -0.000001827 -0.000009990 0.000007900 17 17 -0.000005853 0.000012423 -0.000021128 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139718 RMS 0.001297436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058845 RMS 0.000586156 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.00D-06 DEPred=-2.86D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 1.2810D+00 6.9814D-02 Trust test= 1.05D+00 RLast= 2.33D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00268 0.00339 0.00443 0.01613 0.03919 Eigenvalues --- 0.04478 0.04963 0.05194 0.05250 0.05389 Eigenvalues --- 0.05477 0.05645 0.06757 0.07802 0.07958 Eigenvalues --- 0.11769 0.12995 0.13218 0.13770 0.14057 Eigenvalues --- 0.14787 0.15091 0.15726 0.16095 0.16637 Eigenvalues --- 0.17876 0.18799 0.18958 0.24302 0.28300 Eigenvalues --- 0.29085 0.30987 0.32484 0.33560 0.33752 Eigenvalues --- 0.33976 0.34010 0.34139 0.34239 0.34408 Eigenvalues --- 0.34632 0.34651 0.34728 0.349961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.10713794D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15428 -0.15428 Iteration 1 RMS(Cart)= 0.00053725 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89402 0.00001 0.00001 0.00003 0.00004 2.89405 R2 2.07076 -0.00001 0.00001 -0.00004 -0.00003 2.07073 R3 2.06457 -0.00002 -0.00002 -0.00003 -0.00005 2.06452 R4 2.07131 0.00001 0.00005 -0.00002 0.00003 2.07134 R5 2.91793 -0.00001 0.00002 0.00001 0.00002 2.91796 R6 2.07685 -0.00000 0.00001 -0.00001 -0.00000 2.07684 R7 2.07413 0.00001 -0.00006 0.00010 0.00004 2.07417 R8 2.89235 0.00001 0.00002 -0.00001 0.00000 2.89236 R9 2.89405 -0.00000 -0.00003 0.00002 -0.00001 2.89404 R10 3.51296 -0.00002 -0.00003 -0.00006 -0.00009 3.51286 R11 2.07309 0.00000 0.00001 0.00000 0.00001 2.07311 R12 2.06748 0.00000 0.00003 -0.00002 0.00000 2.06748 R13 2.06691 0.00000 0.00001 -0.00001 0.00000 2.06691 R14 2.06698 0.00001 0.00000 0.00002 0.00003 2.06701 R15 2.07458 -0.00001 -0.00001 -0.00002 -0.00003 2.07455 R16 2.06744 0.00000 -0.00001 0.00002 0.00001 2.06745 A1 1.91643 0.00001 0.00015 -0.00009 0.00006 1.91649 A2 1.93994 -0.00001 0.00000 -0.00000 -0.00000 1.93994 A3 1.95747 -0.00001 -0.00019 0.00008 -0.00011 1.95736 A4 1.88868 -0.00000 0.00008 -0.00004 0.00003 1.88871 A5 1.87654 -0.00000 -0.00002 -0.00005 -0.00007 1.87647 A6 1.88231 0.00001 -0.00002 0.00011 0.00009 1.88240 A7 2.04923 0.00001 -0.00030 0.00028 -0.00002 2.04920 A8 1.91985 -0.00122 0.00023 -0.00023 0.00000 1.91985 A9 1.89111 0.00120 -0.00006 0.00013 0.00006 1.89117 A10 1.85295 0.00005 0.00022 -0.00010 0.00012 1.85307 A11 1.88684 -0.00005 -0.00011 0.00003 -0.00008 1.88676 A12 1.85440 -0.00001 0.00005 -0.00014 -0.00009 1.85431 A13 1.95705 -0.00037 -0.00003 0.00016 0.00013 1.95718 A14 1.92346 -0.00005 0.00008 -0.00017 -0.00010 1.92336 A15 1.91821 0.00000 0.00003 -0.00013 -0.00010 1.91811 A16 1.92531 0.00138 -0.00028 0.00035 0.00006 1.92537 A17 1.88048 -0.00099 0.00007 -0.00012 -0.00005 1.88044 A18 1.85613 0.00002 0.00014 -0.00010 0.00004 1.85617 A19 1.90432 0.00001 -0.00002 0.00009 0.00007 1.90439 A20 1.95040 0.00001 -0.00012 0.00016 0.00004 1.95044 A21 1.93716 0.00001 0.00012 -0.00009 0.00002 1.93718 A22 1.89037 -0.00001 -0.00006 0.00002 -0.00004 1.89032 A23 1.89164 -0.00001 0.00004 -0.00011 -0.00007 1.89157 A24 1.88849 -0.00001 0.00005 -0.00008 -0.00003 1.88847 A25 1.93998 0.00001 0.00006 -0.00004 0.00003 1.94000 A26 1.90820 -0.00000 0.00005 -0.00005 -0.00000 1.90820 A27 1.94047 0.00000 -0.00011 0.00015 0.00003 1.94050 A28 1.88979 0.00000 0.00001 -0.00000 0.00001 1.88980 A29 1.89411 -0.00001 -0.00003 -0.00006 -0.00009 1.89403 A30 1.88992 0.00000 0.00002 0.00000 0.00002 1.88994 D1 3.06392 -0.00063 0.00092 -0.00002 0.00090 3.06482 D2 0.94332 0.00031 0.00065 0.00010 0.00075 0.94407 D3 -1.07692 0.00031 0.00050 0.00032 0.00083 -1.07610 D4 -1.13004 -0.00062 0.00111 -0.00014 0.00098 -1.12906 D5 3.03254 0.00032 0.00084 -0.00001 0.00083 3.03337 D6 1.01230 0.00032 0.00070 0.00021 0.00090 1.01320 D7 0.97869 -0.00062 0.00096 0.00006 0.00102 0.97971 D8 -1.14191 0.00032 0.00069 0.00018 0.00087 -1.14105 D9 3.12103 0.00032 0.00054 0.00040 0.00094 3.12197 D10 -1.30899 0.00306 0.00000 0.00000 0.00000 -1.30899 D11 2.82223 0.00157 0.00033 -0.00043 -0.00011 2.82212 D12 0.78213 0.00157 0.00009 -0.00013 -0.00004 0.78209 D13 0.84593 0.00150 0.00028 -0.00019 0.00009 0.84602 D14 -1.30604 0.00001 0.00061 -0.00063 -0.00002 -1.30605 D15 2.93705 0.00001 0.00037 -0.00032 0.00005 2.93710 D16 2.82967 0.00148 0.00039 -0.00039 0.00000 2.82968 D17 0.67771 -0.00001 0.00072 -0.00083 -0.00010 0.67761 D18 -1.36239 -0.00001 0.00049 -0.00052 -0.00004 -1.36243 D19 -1.08852 -0.00052 0.00076 -0.00006 0.00071 -1.08781 D20 1.00148 -0.00052 0.00060 0.00012 0.00072 1.00220 D21 3.11130 -0.00052 0.00066 0.00008 0.00074 3.11204 D22 1.06241 0.00016 0.00064 0.00009 0.00072 1.06313 D23 -3.13078 0.00016 0.00047 0.00027 0.00074 -3.13004 D24 -1.02096 0.00016 0.00053 0.00022 0.00075 -1.02021 D25 3.08166 0.00037 0.00069 0.00009 0.00078 3.08244 D26 -1.11153 0.00037 0.00053 0.00027 0.00080 -1.11074 D27 0.99829 0.00037 0.00059 0.00022 0.00081 0.99910 D28 -1.05074 0.00016 0.00027 0.00047 0.00074 -1.05000 D29 1.03455 0.00016 0.00035 0.00042 0.00077 1.03533 D30 3.12032 0.00016 0.00034 0.00048 0.00081 3.12113 D31 3.06208 -0.00030 0.00045 0.00015 0.00060 3.06268 D32 -1.13580 -0.00030 0.00054 0.00009 0.00063 -1.13518 D33 0.94996 -0.00030 0.00052 0.00015 0.00067 0.95063 D34 1.02761 0.00015 0.00043 0.00016 0.00060 1.02821 D35 3.11291 0.00015 0.00052 0.00011 0.00062 3.11353 D36 -1.08451 0.00015 0.00050 0.00016 0.00066 -1.08385 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002025 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-4.385487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902143 0.203503 1.029829 2 6 0 0.459198 -0.469166 0.830691 3 6 0 1.453035 -0.425881 2.011670 4 6 0 2.091914 0.955046 2.177561 5 1 0 2.669965 1.194021 1.276312 6 1 0 1.338786 1.735766 2.319853 7 1 0 2.769004 0.972919 3.036368 8 1 0 -1.474023 0.168000 0.095788 9 1 0 -1.482313 -0.302640 1.804923 10 1 0 -0.804554 1.256804 1.317023 11 1 0 0.980367 -0.016951 -0.024719 12 1 0 0.289692 -1.520790 0.565941 13 6 0 2.535346 -1.494292 1.831461 14 1 0 2.098218 -2.496165 1.791429 15 1 0 3.070512 -1.314279 0.889989 16 1 0 3.260783 -1.464112 2.649855 17 17 0 0.571360 -0.836126 3.595955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531466 0.000000 3 C 2.628118 1.544117 0.000000 4 C 3.293400 2.551117 1.530570 0.000000 5 H 3.715082 2.802188 2.155401 1.097042 0.000000 6 H 3.005621 2.802321 2.186493 1.094063 1.776092 7 H 4.253883 3.504258 2.176792 1.093764 1.776652 8 H 1.095782 2.164118 3.548376 4.203466 4.429333 9 H 1.092497 2.178606 2.945200 3.807326 4.445316 10 H 1.096106 2.193755 2.900116 3.036628 3.475324 11 H 2.168989 1.099018 2.130145 2.651481 2.452320 12 H 2.146823 1.097605 2.154605 3.460503 3.679744 13 C 3.916816 2.522461 1.531461 2.513100 2.748333 14 H 4.107360 2.778152 2.179642 3.472749 3.769577 15 H 4.255021 2.745304 2.159548 2.786634 2.569290 16 H 4.768163 3.485419 2.180173 2.727937 3.049812 17 Cl 3.136407 2.791760 1.858928 2.744490 3.729126 6 7 8 9 10 6 H 0.000000 7 H 1.772246 0.000000 8 H 3.913599 5.224767 0.000000 9 H 3.518360 4.606214 1.772770 0.000000 10 H 2.414328 3.975809 1.767795 1.768974 0.000000 11 H 2.949152 3.680940 2.464297 3.081233 2.570733 12 H 3.844732 4.297508 2.486714 2.481727 3.078397 13 C 3.479017 2.755635 4.674485 4.190742 4.357534 14 H 4.331883 3.746247 4.768006 4.199040 4.768220 15 H 3.787633 3.151051 4.845689 4.752761 4.670007 16 H 3.747291 2.516020 5.621871 4.955793 5.070186 17 Cl 2.971870 2.900935 4.176486 2.776685 3.386300 11 12 13 14 15 11 H 0.000000 12 H 1.757111 0.000000 13 C 2.836529 2.577829 0.000000 14 H 3.270242 2.392477 1.093815 0.000000 15 H 2.624587 2.807243 1.097805 1.776176 0.000000 16 H 3.801041 3.629502 1.094047 1.775833 1.776451 17 Cl 3.734650 3.119149 2.721004 2.888484 3.714383 16 17 16 H 0.000000 17 Cl 2.919326 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9147791 2.4250577 1.8949160 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5187593570 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000078 0.000046 -0.000157 Rot= 1.000000 0.000005 0.000018 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369739597 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001341479 0.003084192 -0.001239354 2 6 -0.002909117 -0.004147027 0.002601886 3 6 0.004112792 0.000134218 -0.003469798 4 6 -0.002549770 0.000928195 0.002109828 5 1 0.000001382 -0.000000890 0.000000267 6 1 0.000001007 -0.000000798 0.000000097 7 1 0.000001007 0.000000239 0.000000103 8 1 -0.000000276 0.000000417 -0.000001033 9 1 0.000000865 0.000000354 -0.000002109 10 1 0.000001186 0.000001625 -0.000003079 11 1 -0.000000458 0.000001317 -0.000000271 12 1 0.000003624 -0.000001215 -0.000001131 13 6 0.000001392 0.000000444 -0.000001734 14 1 -0.000000795 -0.000000776 0.000002216 15 1 -0.000001667 0.000000127 0.000001873 16 1 -0.000001074 -0.000001130 0.000001828 17 17 -0.000001577 0.000000710 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.004147027 RMS 0.001299059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003059197 RMS 0.000586167 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.62D-08 DEPred=-4.39D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.08D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00253 0.00344 0.00443 0.01595 0.03944 Eigenvalues --- 0.04471 0.04965 0.05203 0.05237 0.05371 Eigenvalues --- 0.05473 0.05650 0.06801 0.07845 0.07940 Eigenvalues --- 0.11660 0.12974 0.13211 0.13786 0.14063 Eigenvalues --- 0.14855 0.15086 0.15719 0.16106 0.16587 Eigenvalues --- 0.17901 0.18712 0.19028 0.24388 0.28242 Eigenvalues --- 0.29070 0.30983 0.32456 0.33565 0.33727 Eigenvalues --- 0.33984 0.34007 0.34144 0.34225 0.34405 Eigenvalues --- 0.34619 0.34652 0.34733 0.350211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.85797054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09769 -0.10149 0.00381 Iteration 1 RMS(Cart)= 0.00004434 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89405 0.00000 0.00000 -0.00000 -0.00000 2.89405 R2 2.07073 0.00000 -0.00000 0.00001 0.00000 2.07073 R3 2.06452 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R4 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R5 2.91796 -0.00000 0.00000 -0.00001 -0.00001 2.91795 R6 2.07684 0.00000 -0.00000 0.00000 0.00000 2.07685 R7 2.07417 0.00000 0.00001 -0.00000 0.00000 2.07417 R8 2.89236 0.00000 -0.00000 0.00001 0.00001 2.89236 R9 2.89404 -0.00000 -0.00000 -0.00000 -0.00000 2.89404 R10 3.51286 0.00000 -0.00001 0.00002 0.00001 3.51287 R11 2.07311 0.00000 0.00000 -0.00000 0.00000 2.07311 R12 2.06748 -0.00000 -0.00000 -0.00000 -0.00000 2.06748 R13 2.06691 0.00000 0.00000 0.00000 0.00000 2.06692 R14 2.06701 0.00000 0.00000 -0.00000 0.00000 2.06701 R15 2.07455 -0.00000 -0.00000 -0.00000 -0.00001 2.07455 R16 2.06745 0.00000 0.00000 -0.00000 0.00000 2.06745 A1 1.91649 0.00000 0.00000 -0.00000 -0.00000 1.91649 A2 1.93994 -0.00000 -0.00000 0.00001 0.00001 1.93995 A3 1.95736 -0.00000 -0.00001 -0.00001 -0.00001 1.95735 A4 1.88871 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A5 1.87647 -0.00000 -0.00001 -0.00000 -0.00001 1.87646 A6 1.88240 0.00000 0.00001 0.00001 0.00002 1.88242 A7 2.04920 0.00003 0.00000 0.00000 0.00001 2.04921 A8 1.91985 -0.00123 -0.00001 -0.00003 -0.00003 1.91982 A9 1.89117 0.00119 0.00001 0.00003 0.00004 1.89121 A10 1.85307 0.00004 0.00001 -0.00001 -0.00000 1.85307 A11 1.88676 -0.00005 -0.00001 -0.00000 -0.00001 1.88676 A12 1.85431 -0.00001 -0.00001 0.00000 -0.00001 1.85430 A13 1.95718 -0.00040 0.00001 -0.00001 0.00001 1.95719 A14 1.92336 -0.00003 -0.00001 0.00002 0.00000 1.92337 A15 1.91811 0.00002 -0.00001 0.00001 -0.00000 1.91811 A16 1.92537 0.00138 0.00001 -0.00001 -0.00000 1.92537 A17 1.88044 -0.00098 -0.00001 0.00000 -0.00001 1.88043 A18 1.85617 0.00001 0.00000 0.00000 0.00000 1.85617 A19 1.90439 0.00000 0.00001 -0.00001 0.00000 1.90439 A20 1.95044 -0.00000 0.00001 -0.00001 0.00000 1.95044 A21 1.93718 0.00000 -0.00000 -0.00000 -0.00000 1.93718 A22 1.89032 0.00000 -0.00000 0.00001 0.00001 1.89033 A23 1.89157 -0.00000 -0.00001 -0.00000 -0.00001 1.89156 A24 1.88847 -0.00000 -0.00000 0.00000 -0.00000 1.88847 A25 1.94000 0.00000 0.00000 -0.00000 0.00000 1.94000 A26 1.90820 -0.00000 -0.00000 -0.00001 -0.00001 1.90819 A27 1.94050 0.00000 0.00001 -0.00001 -0.00000 1.94050 A28 1.88980 0.00000 0.00000 0.00001 0.00001 1.88981 A29 1.89403 -0.00000 -0.00001 -0.00000 -0.00001 1.89402 A30 1.88994 0.00000 0.00000 0.00001 0.00001 1.88995 D1 3.06482 -0.00063 0.00007 0.00003 0.00010 3.06492 D2 0.94407 0.00031 0.00006 0.00007 0.00012 0.94419 D3 -1.07610 0.00032 0.00007 0.00006 0.00013 -1.07597 D4 -1.12906 -0.00063 0.00007 0.00003 0.00010 -1.12897 D5 3.03337 0.00031 0.00006 0.00006 0.00012 3.03349 D6 1.01320 0.00032 0.00007 0.00006 0.00013 1.01333 D7 0.97971 -0.00063 0.00008 0.00004 0.00012 0.97983 D8 -1.14105 0.00032 0.00007 0.00008 0.00015 -1.14090 D9 3.12197 0.00032 0.00008 0.00007 0.00015 3.12212 D10 -1.30899 0.00306 0.00000 0.00000 0.00000 -1.30899 D11 2.82212 0.00158 -0.00002 0.00002 -0.00000 2.82212 D12 0.78209 0.00157 -0.00001 0.00000 -0.00001 0.78209 D13 0.84602 0.00149 0.00000 -0.00004 -0.00004 0.84598 D14 -1.30605 0.00001 -0.00002 -0.00002 -0.00004 -1.30609 D15 2.93710 0.00001 -0.00000 -0.00004 -0.00004 2.93706 D16 2.82968 0.00148 -0.00001 -0.00004 -0.00005 2.82962 D17 0.67761 0.00000 -0.00003 -0.00003 -0.00006 0.67755 D18 -1.36243 -0.00000 -0.00002 -0.00004 -0.00006 -1.36248 D19 -1.08781 -0.00052 0.00005 -0.00003 0.00002 -1.08779 D20 1.00220 -0.00052 0.00006 -0.00002 0.00003 1.00224 D21 3.11204 -0.00052 0.00006 -0.00002 0.00003 3.11207 D22 1.06313 0.00016 0.00006 -0.00003 0.00003 1.06316 D23 -3.13004 0.00016 0.00006 -0.00002 0.00004 -3.13000 D24 -1.02021 0.00016 0.00006 -0.00002 0.00004 -1.02017 D25 3.08244 0.00036 0.00006 -0.00004 0.00002 3.08246 D26 -1.11074 0.00036 0.00006 -0.00003 0.00004 -1.11070 D27 0.99910 0.00036 0.00006 -0.00003 0.00004 0.99913 D28 -1.05000 0.00014 0.00007 -0.00006 0.00001 -1.04999 D29 1.03533 0.00014 0.00007 -0.00005 0.00002 1.03534 D30 3.12113 0.00014 0.00007 -0.00005 0.00002 3.12115 D31 3.06268 -0.00030 0.00005 -0.00005 0.00000 3.06268 D32 -1.13518 -0.00030 0.00005 -0.00004 0.00001 -1.13517 D33 0.95063 -0.00029 0.00005 -0.00004 0.00002 0.95064 D34 1.02821 0.00015 0.00005 -0.00004 0.00001 1.02822 D35 3.11353 0.00015 0.00005 -0.00003 0.00002 3.11355 D36 -1.08385 0.00015 0.00005 -0.00003 0.00002 -1.08383 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000223 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.550768D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5441 -DE/DX = 0.0 ! ! R6 R(2,11) 1.099 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5315 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8589 -DE/DX = 0.0 ! ! R11 R(4,5) 1.097 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.8067 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1505 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1484 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.2153 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.514 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.8537 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4108 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.9994 -DE/DX = -0.0012 ! ! A9 A(1,2,12) 108.3559 -DE/DX = 0.0012 ! ! A10 A(3,2,11) 106.1732 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1036 -DE/DX = -0.0001 ! ! A12 A(11,2,12) 106.2439 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1384 -DE/DX = -0.0004 ! ! A14 A(2,3,13) 110.2007 -DE/DX = 0.0 ! ! A15 A(2,3,17) 109.8996 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.3158 -DE/DX = 0.0014 ! ! A17 A(4,3,17) 107.7411 -DE/DX = -0.001 ! ! A18 A(13,3,17) 106.3507 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1134 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7519 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9923 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3075 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3792 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2013 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1541 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3316 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.1825 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2777 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5198 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2855 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 175.6015 -DE/DX = -0.0006 ! ! D2 D(8,1,2,11) 54.0912 -DE/DX = 0.0003 ! ! D3 D(8,1,2,12) -61.6558 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -64.6906 -DE/DX = -0.0006 ! ! D5 D(9,1,2,11) 173.7991 -DE/DX = 0.0003 ! ! D6 D(9,1,2,12) 58.0522 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 56.1331 -DE/DX = -0.0006 ! ! D8 D(10,1,2,11) -65.3771 -DE/DX = 0.0003 ! ! D9 D(10,1,2,12) 178.8759 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) -74.9998 -DE/DX = 0.0031 ! ! D11 D(1,2,3,13) 161.6957 -DE/DX = 0.0016 ! ! D12 D(1,2,3,17) 44.8105 -DE/DX = 0.0016 ! ! D13 D(11,2,3,4) 48.4731 -DE/DX = 0.0015 ! ! D14 D(11,2,3,13) -74.8314 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 168.2833 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 162.1285 -DE/DX = 0.0015 ! ! D17 D(12,2,3,13) 38.824 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -78.0612 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.3269 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) 57.422 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 178.3066 -DE/DX = -0.0005 ! ! D22 D(13,3,4,5) 60.9128 -DE/DX = 0.0002 ! ! D23 D(13,3,4,6) -179.3382 -DE/DX = 0.0002 ! ! D24 D(13,3,4,7) -58.4537 -DE/DX = 0.0002 ! ! D25 D(17,3,4,5) 176.6106 -DE/DX = 0.0004 ! ! D26 D(17,3,4,6) -63.6405 -DE/DX = 0.0004 ! ! D27 D(17,3,4,7) 57.2441 -DE/DX = 0.0004 ! ! D28 D(2,3,13,14) -60.1606 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 59.3198 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) 178.8275 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 175.4787 -DE/DX = -0.0003 ! ! D32 D(4,3,13,15) -65.0409 -DE/DX = -0.0003 ! ! D33 D(4,3,13,16) 54.4668 -DE/DX = -0.0003 ! ! D34 D(17,3,13,14) 58.9119 -DE/DX = 0.0002 ! ! D35 D(17,3,13,15) 178.3923 -DE/DX = 0.0002 ! ! D36 D(17,3,13,16) -62.1 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01240964 RMS(Int)= 0.00787549 Iteration 2 RMS(Cart)= 0.00009220 RMS(Int)= 0.00787528 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00787528 Iteration 1 RMS(Cart)= 0.00831461 RMS(Int)= 0.00526014 Iteration 2 RMS(Cart)= 0.00556787 RMS(Int)= 0.00581291 Iteration 3 RMS(Cart)= 0.00372563 RMS(Int)= 0.00668724 Iteration 4 RMS(Cart)= 0.00249169 RMS(Int)= 0.00742134 Iteration 5 RMS(Cart)= 0.00166589 RMS(Int)= 0.00795992 Iteration 6 RMS(Cart)= 0.00111355 RMS(Int)= 0.00833693 Iteration 7 RMS(Cart)= 0.00074424 RMS(Int)= 0.00859544 Iteration 8 RMS(Cart)= 0.00049736 RMS(Int)= 0.00877084 Iteration 9 RMS(Cart)= 0.00033236 RMS(Int)= 0.00888915 Iteration 10 RMS(Cart)= 0.00022209 RMS(Int)= 0.00896869 Iteration 11 RMS(Cart)= 0.00014840 RMS(Int)= 0.00902203 Iteration 12 RMS(Cart)= 0.00009916 RMS(Int)= 0.00905777 Iteration 13 RMS(Cart)= 0.00006625 RMS(Int)= 0.00908169 Iteration 14 RMS(Cart)= 0.00004427 RMS(Int)= 0.00909769 Iteration 15 RMS(Cart)= 0.00002958 RMS(Int)= 0.00910839 Iteration 16 RMS(Cart)= 0.00001976 RMS(Int)= 0.00911554 Iteration 17 RMS(Cart)= 0.00001321 RMS(Int)= 0.00912032 Iteration 18 RMS(Cart)= 0.00000882 RMS(Int)= 0.00912351 Iteration 19 RMS(Cart)= 0.00000590 RMS(Int)= 0.00912565 Iteration 20 RMS(Cart)= 0.00000394 RMS(Int)= 0.00912707 Iteration 21 RMS(Cart)= 0.00000263 RMS(Int)= 0.00912802 Iteration 22 RMS(Cart)= 0.00000176 RMS(Int)= 0.00912866 Iteration 23 RMS(Cart)= 0.00000118 RMS(Int)= 0.00912909 Iteration 24 RMS(Cart)= 0.00000079 RMS(Int)= 0.00912937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877396 0.228333 1.027653 2 6 0 0.459366 -0.495252 0.840098 3 6 0 1.466774 -0.443154 2.009174 4 6 0 2.051424 0.960777 2.182758 5 1 0 2.617319 1.228221 1.281745 6 1 0 1.268553 1.710414 2.332073 7 1 0 2.729602 0.999567 3.040040 8 1 0 -1.452009 0.194330 0.095234 9 1 0 -1.473377 -0.241878 1.813401 10 1 0 -0.742590 1.283143 1.293765 11 1 0 0.969166 -0.047957 -0.024713 12 1 0 0.289436 -1.549225 0.585125 13 6 0 2.547966 -1.511408 1.821480 14 1 0 2.111071 -2.513631 1.788166 15 1 0 3.074094 -1.333507 0.874527 16 1 0 3.281090 -1.478714 2.632905 17 17 0 0.604661 -0.844403 3.606499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531563 0.000000 3 C 2.628575 1.544125 0.000000 4 C 3.232449 2.541142 1.530676 0.000000 5 H 3.643812 2.796814 2.155551 1.097081 0.000000 6 H 2.916020 2.783116 2.186644 1.094138 1.776195 7 H 4.201777 3.496884 2.176893 1.093784 1.776652 8 H 1.095784 2.164186 3.548076 4.149607 4.363046 9 H 1.092561 2.178763 2.953527 3.742596 4.379228 10 H 1.096181 2.193900 2.893648 2.949702 3.360379 11 H 2.143269 1.099030 2.130842 2.657396 2.460055 12 H 2.171875 1.097610 2.153470 3.457910 3.690329 13 C 3.923005 2.521494 1.531461 2.547307 2.793151 14 H 4.126461 2.775034 2.179642 3.497252 3.809751 15 H 4.251713 2.746026 2.159544 2.832147 2.633803 16 H 4.773243 3.484750 2.180176 2.768723 3.097373 17 Cl 3.161914 2.792130 1.858948 2.716402 3.708240 6 7 8 9 10 6 H 0.000000 7 H 1.772338 0.000000 8 H 3.834504 5.177466 0.000000 9 H 3.405678 4.550918 1.772803 0.000000 10 H 2.303332 3.896922 1.767843 1.769112 0.000000 11 H 2.955663 3.686347 2.436222 3.063051 2.537779 12 H 3.825670 4.298530 2.512491 2.515021 3.096701 13 C 3.503961 2.796941 4.678597 4.216986 4.349225 14 H 4.341455 3.780520 4.784831 4.243791 4.775280 15 H 3.827515 3.201774 4.840165 4.769971 4.646471 16 H 3.783033 2.571337 5.625040 4.980593 5.060746 17 Cl 2.931212 2.869926 4.199743 2.810067 3.419104 11 12 13 14 15 11 H 0.000000 12 H 1.757197 0.000000 13 C 2.835970 2.575066 0.000000 14 H 3.266500 2.386575 1.093818 0.000000 15 H 2.625260 2.807955 1.097807 1.776188 0.000000 16 H 3.801972 3.626068 1.094052 1.775833 1.776464 17 Cl 3.735357 3.118468 2.721695 2.891700 3.714969 16 17 16 H 0.000000 17 Cl 2.917792 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9381446 2.4035731 1.9045990 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.6580767544 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.21D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000791 -0.008628 0.014674 Rot= 0.999997 -0.000431 -0.002314 -0.000793 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369954263 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136349 -0.000587323 0.000355919 2 6 -0.000888674 -0.000604375 0.000722645 3 6 -0.000941536 0.002332139 -0.002238829 4 6 0.002202411 -0.001038728 0.000165456 5 1 0.000363648 0.000415814 -0.000136847 6 1 0.000242105 -0.000865615 0.000030698 7 1 0.000159992 0.000095271 -0.000090575 8 1 -0.000024359 -0.000056311 0.000098175 9 1 -0.000529819 0.000186101 0.000231223 10 1 0.000269929 -0.000475760 -0.000287458 11 1 0.002347496 -0.001554879 -0.000128630 12 1 -0.002612223 0.000816278 0.000255609 13 6 0.001411240 0.003209955 0.000312288 14 1 -0.000357051 0.000399312 0.000099199 15 1 0.000094475 0.000030709 -0.000032599 16 1 0.000087878 -0.000032029 0.000011858 17 17 -0.001689163 -0.002270560 0.000631867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209955 RMS 0.001066601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004295071 RMS 0.001014052 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00344 0.00443 0.01593 0.03955 Eigenvalues --- 0.04439 0.04967 0.05204 0.05236 0.05370 Eigenvalues --- 0.05471 0.05650 0.06850 0.07819 0.07944 Eigenvalues --- 0.11648 0.12980 0.13213 0.13766 0.14052 Eigenvalues --- 0.14844 0.15081 0.15722 0.16115 0.16588 Eigenvalues --- 0.17897 0.18726 0.19034 0.24328 0.28246 Eigenvalues --- 0.29072 0.30987 0.32499 0.33562 0.33727 Eigenvalues --- 0.33984 0.34008 0.34144 0.34226 0.34405 Eigenvalues --- 0.34618 0.34653 0.34739 0.350201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.87384174D-04 EMin= 2.53304399D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03304077 RMS(Int)= 0.00057324 Iteration 2 RMS(Cart)= 0.00063659 RMS(Int)= 0.00011224 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00011224 Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000493 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000547 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000587 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89423 -0.00002 0.00000 -0.00038 -0.00038 2.89386 R2 2.07073 -0.00007 0.00000 -0.00017 -0.00017 2.07056 R3 2.06464 0.00038 0.00000 0.00029 0.00029 2.06493 R4 2.07148 -0.00049 0.00000 -0.00055 -0.00055 2.07093 R5 2.91797 0.00016 0.00000 -0.00407 -0.00407 2.91391 R6 2.07687 0.00056 0.00000 0.00086 0.00086 2.07773 R7 2.07418 -0.00044 0.00000 -0.00013 -0.00013 2.07405 R8 2.89256 -0.00015 0.00000 -0.00099 -0.00099 2.89157 R9 2.89404 -0.00169 0.00000 -0.00057 -0.00057 2.89347 R10 3.51290 0.00182 0.00000 0.00305 0.00305 3.51595 R11 2.07318 0.00040 0.00000 0.00032 0.00032 2.07351 R12 2.06762 -0.00076 0.00000 -0.00114 -0.00114 2.06648 R13 2.06695 0.00003 0.00000 -0.00001 -0.00001 2.06694 R14 2.06702 -0.00023 0.00000 0.00004 0.00004 2.06706 R15 2.07455 0.00008 0.00000 -0.00015 -0.00015 2.07440 R16 2.06746 0.00007 0.00000 -0.00006 -0.00006 2.06740 A1 1.91646 0.00000 0.00000 -0.00015 -0.00015 1.91631 A2 1.93997 0.00081 0.00000 -0.00008 -0.00008 1.93989 A3 1.95736 -0.00064 0.00000 0.00087 0.00087 1.95823 A4 1.88868 -0.00029 0.00000 -0.00071 -0.00071 1.88798 A5 1.87645 0.00015 0.00000 -0.00142 -0.00142 1.87503 A6 1.88244 -0.00005 0.00000 0.00141 0.00141 1.88385 A7 2.04967 -0.00007 0.00000 0.00017 -0.00004 2.04962 A8 1.88488 0.00179 0.00000 0.03171 0.03177 1.91665 A9 1.92515 -0.00178 0.00000 -0.02875 -0.02873 1.89642 A10 1.85396 -0.00155 0.00000 -0.00274 -0.00297 1.85099 A11 1.88523 0.00166 0.00000 0.00097 0.00072 1.88596 A12 1.85442 -0.00005 0.00000 -0.00008 0.00016 1.85458 A13 1.94550 0.00253 0.00000 0.01848 0.01825 1.96376 A14 1.92226 0.00159 0.00000 0.00122 0.00132 1.92358 A15 1.91847 -0.00228 0.00000 -0.00888 -0.00922 1.90925 A16 1.96495 -0.00430 0.00000 -0.03614 -0.03602 1.92893 A17 1.85216 0.00167 0.00000 0.02610 0.02603 1.87820 A18 1.85684 0.00065 0.00000 -0.00071 -0.00049 1.85635 A19 1.90443 0.00068 0.00000 0.00072 0.00071 1.90514 A20 1.95044 -0.00079 0.00000 0.00212 0.00211 1.95255 A21 1.93717 0.00020 0.00000 -0.00185 -0.00185 1.93533 A22 1.89034 0.00009 0.00000 0.00050 0.00050 1.89084 A23 1.89150 -0.00036 0.00000 -0.00088 -0.00088 1.89062 A24 1.88849 0.00018 0.00000 -0.00065 -0.00065 1.88784 A25 1.94000 -0.00076 0.00000 0.00011 0.00011 1.94011 A26 1.90819 0.00015 0.00000 0.00046 0.00046 1.90865 A27 1.94050 0.00021 0.00000 -0.00045 -0.00045 1.94005 A28 1.88981 0.00027 0.00000 0.00037 0.00037 1.89018 A29 1.89402 0.00023 0.00000 -0.00041 -0.00041 1.89361 A30 1.88995 -0.00008 0.00000 -0.00006 -0.00006 1.88989 D1 3.04691 -0.00051 0.00000 0.03345 0.03346 3.08036 D2 0.95292 0.00016 0.00000 0.01199 0.01184 0.96475 D3 -1.06669 0.00017 0.00000 0.00960 0.00974 -1.05695 D4 -1.14702 -0.00036 0.00000 0.03242 0.03243 -1.11459 D5 3.04218 0.00032 0.00000 0.01096 0.01080 3.05298 D6 1.02257 0.00032 0.00000 0.00857 0.00871 1.03128 D7 0.96183 -0.00029 0.00000 0.03478 0.03479 0.99662 D8 -1.13216 0.00038 0.00000 0.01331 0.01317 -1.11899 D9 3.13142 0.00038 0.00000 0.01093 0.01107 -3.14070 D10 -1.22173 -0.00145 0.00000 0.00000 0.00001 -1.22173 D11 2.86733 0.00109 0.00000 0.03255 0.03259 2.89993 D12 0.82693 0.00072 0.00000 0.03798 0.03786 0.86479 D13 0.88845 -0.00037 0.00000 0.03922 0.03921 0.92766 D14 -1.30567 0.00217 0.00000 0.07177 0.07180 -1.23387 D15 2.93711 0.00180 0.00000 0.07720 0.07707 3.01418 D16 2.87196 -0.00041 0.00000 0.03825 0.03830 2.91026 D17 0.67785 0.00213 0.00000 0.07080 0.07089 0.74873 D18 -1.36256 0.00176 0.00000 0.07623 0.07615 -1.28641 D19 -1.10248 -0.00031 0.00000 0.02292 0.02312 -1.07936 D20 0.98758 -0.00024 0.00000 0.02535 0.02555 1.01313 D21 3.09744 -0.00042 0.00000 0.02468 0.02488 3.12232 D22 1.06782 0.00049 0.00000 0.01132 0.01138 1.07920 D23 -3.12530 0.00055 0.00000 0.01375 0.01381 -3.11149 D24 -1.01544 0.00038 0.00000 0.01308 0.01314 -1.00230 D25 3.09234 0.00002 0.00000 0.00728 0.00702 3.09936 D26 -1.10079 0.00008 0.00000 0.00970 0.00945 -1.09134 D27 1.00907 -0.00009 0.00000 0.00904 0.00878 1.01785 D28 -1.04588 0.00094 0.00000 0.00939 0.00949 -1.03639 D29 1.03945 0.00090 0.00000 0.01021 0.01031 1.04976 D30 3.12526 0.00102 0.00000 0.01014 0.01024 3.13551 D31 3.05426 -0.00042 0.00000 0.01096 0.01097 3.06522 D32 -1.14359 -0.00046 0.00000 0.01178 0.01178 -1.13181 D33 0.94222 -0.00034 0.00000 0.01172 0.01172 0.95394 D34 1.03255 -0.00055 0.00000 -0.00097 -0.00108 1.03147 D35 3.11788 -0.00059 0.00000 -0.00016 -0.00026 3.11762 D36 -1.07949 -0.00047 0.00000 -0.00022 -0.00032 -1.07982 Item Value Threshold Converged? Maximum Force 0.003634 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.104516 0.001800 NO RMS Displacement 0.033035 0.001200 NO Predicted change in Energy=-5.126682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882547 0.235244 1.017934 2 6 0 0.449697 -0.499120 0.842129 3 6 0 1.452717 -0.441017 2.011853 4 6 0 2.061172 0.951180 2.193356 5 1 0 2.618898 1.221226 1.287829 6 1 0 1.294364 1.711733 2.364757 7 1 0 2.752643 0.967091 3.040684 8 1 0 -1.469279 0.165563 0.095201 9 1 0 -1.469757 -0.202157 1.829036 10 1 0 -0.742696 1.299569 1.238458 11 1 0 0.981450 -0.101854 -0.034392 12 1 0 0.242652 -1.554576 0.623626 13 6 0 2.553978 -1.486798 1.816880 14 1 0 2.135213 -2.495877 1.763203 15 1 0 3.086185 -1.284127 0.878432 16 1 0 3.278398 -1.454787 2.636071 17 17 0 0.582060 -0.885638 3.594875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531363 0.000000 3 C 2.626530 1.541973 0.000000 4 C 3.249563 2.554610 1.530154 0.000000 5 H 3.647618 2.804223 2.155746 1.097252 0.000000 6 H 2.955146 2.814201 2.187224 1.093533 1.776165 7 H 4.223946 3.505279 2.175102 1.093778 1.776224 8 H 1.095695 2.163833 3.546767 4.181331 4.387479 9 H 1.092713 2.178641 2.937912 3.732341 4.363029 10 H 1.095890 2.194119 2.906478 2.982428 3.362869 11 H 2.166913 1.099486 2.127027 2.690267 2.485969 12 H 2.150583 1.097542 2.152080 3.471294 3.713864 13 C 3.925996 2.520644 1.531159 2.515617 2.759982 14 H 4.137792 2.770628 2.179467 3.474581 3.778463 15 H 4.251915 2.751113 2.159560 2.788597 2.581231 16 H 4.773682 3.483257 2.179562 2.732456 3.068183 17 Cl 3.168922 2.782899 1.860561 2.743342 3.729617 6 7 8 9 10 6 H 0.000000 7 H 1.771425 0.000000 8 H 3.896055 5.209889 0.000000 9 H 3.404458 4.545755 1.772401 0.000000 10 H 2.363904 3.946638 1.766615 1.769910 0.000000 11 H 3.023727 3.706192 2.468680 3.080721 2.560627 12 H 3.847910 4.301283 2.483711 2.492869 3.081407 13 C 3.481005 2.749316 4.677721 4.223848 4.355051 14 H 4.332767 3.742369 4.780989 4.273323 4.791985 15 H 3.794070 3.139199 4.844307 4.778171 4.633080 16 H 3.746579 2.511101 5.623344 4.976481 5.070404 17 Cl 2.960896 2.907089 4.190552 2.792003 3.476033 11 12 13 14 15 11 H 0.000000 12 H 1.757615 0.000000 13 C 2.796090 2.602053 0.000000 14 H 3.208404 2.401348 1.093840 0.000000 15 H 2.580877 2.867709 1.097727 1.776375 0.000000 16 H 3.773297 3.643577 1.094022 1.775567 1.776335 17 Cl 3.734354 3.064473 2.722338 2.891396 3.715980 16 17 16 H 0.000000 17 Cl 2.917787 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9286560 2.4089551 1.8939964 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4738006859 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004497 0.020936 -0.006636 Rot= 0.999981 -0.005446 0.002537 -0.001350 Ang= -0.71 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370459796 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001186073 0.002221395 -0.001021455 2 6 -0.002170392 -0.002948012 0.001839041 3 6 0.003026405 0.000085190 -0.002554076 4 6 -0.001841716 0.000585816 0.001600866 5 1 -0.000038437 0.000000896 -0.000022031 6 1 -0.000106288 -0.000004797 -0.000017892 7 1 0.000016806 0.000001238 -0.000007379 8 1 -0.000033158 -0.000049014 0.000008464 9 1 -0.000022032 0.000014283 0.000088404 10 1 0.000064459 0.000007122 0.000022852 11 1 -0.000018022 -0.000059004 -0.000037694 12 1 -0.000076280 0.000091428 0.000040966 13 6 0.000049572 0.000048035 0.000031914 14 1 -0.000001795 0.000017864 -0.000025831 15 1 0.000028661 0.000010094 -0.000005311 16 1 -0.000021889 -0.000002326 0.000001032 17 17 -0.000041967 -0.000020209 0.000058131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026405 RMS 0.000951998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002314361 RMS 0.000449591 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.06D-04 DEPred=-5.13D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.2810D+00 5.9262D-01 Trust test= 9.86D-01 RLast= 1.98D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00344 0.00444 0.01608 0.03948 Eigenvalues --- 0.04467 0.04964 0.05200 0.05236 0.05367 Eigenvalues --- 0.05475 0.05649 0.06862 0.07851 0.07942 Eigenvalues --- 0.11686 0.12970 0.13214 0.13793 0.14045 Eigenvalues --- 0.14911 0.15092 0.15736 0.16064 0.16565 Eigenvalues --- 0.17897 0.18757 0.19008 0.24217 0.28237 Eigenvalues --- 0.29100 0.31005 0.32466 0.33553 0.33728 Eigenvalues --- 0.33984 0.34007 0.34141 0.34229 0.34397 Eigenvalues --- 0.34614 0.34653 0.34749 0.350281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.68710170D-06 EMin= 2.53456875D-03 Quartic linear search produced a step of 0.02335. Iteration 1 RMS(Cart)= 0.00405764 RMS(Int)= 0.00001334 Iteration 2 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89386 -0.00009 -0.00001 -0.00013 -0.00014 2.89372 R2 2.07056 0.00001 -0.00000 0.00003 0.00003 2.07059 R3 2.06493 0.00007 0.00001 0.00009 0.00010 2.06503 R4 2.07093 0.00002 -0.00001 0.00014 0.00013 2.07106 R5 2.91391 0.00001 -0.00009 0.00044 0.00035 2.91426 R6 2.07773 0.00000 0.00002 -0.00017 -0.00015 2.07758 R7 2.07405 -0.00008 -0.00000 -0.00016 -0.00016 2.07390 R8 2.89157 -0.00007 -0.00002 0.00003 0.00001 2.89158 R9 2.89347 -0.00001 -0.00001 0.00002 0.00001 2.89348 R10 3.51595 0.00007 0.00007 -0.00036 -0.00029 3.51566 R11 2.07351 -0.00000 0.00001 -0.00005 -0.00004 2.07347 R12 2.06648 0.00007 -0.00003 0.00024 0.00021 2.06669 R13 2.06694 0.00001 -0.00000 0.00003 0.00003 2.06697 R14 2.06706 -0.00001 0.00000 0.00002 0.00002 2.06708 R15 2.07440 0.00002 -0.00000 0.00002 0.00002 2.07442 R16 2.06740 -0.00001 -0.00000 -0.00007 -0.00007 2.06733 A1 1.91631 0.00003 -0.00000 0.00049 0.00049 1.91680 A2 1.93989 0.00002 -0.00000 -0.00009 -0.00009 1.93980 A3 1.95823 -0.00010 0.00002 -0.00064 -0.00062 1.95761 A4 1.88798 -0.00001 -0.00002 0.00007 0.00006 1.88803 A5 1.87503 0.00005 -0.00003 0.00030 0.00027 1.87530 A6 1.88385 0.00001 0.00003 -0.00011 -0.00007 1.88378 A7 2.04962 -0.00040 -0.00000 -0.00183 -0.00184 2.04779 A8 1.91665 -0.00082 0.00074 0.00058 0.00133 1.91798 A9 1.89642 0.00098 -0.00067 -0.00020 -0.00088 1.89555 A10 1.85099 0.00021 -0.00007 0.00152 0.00144 1.85243 A11 1.88596 0.00010 0.00002 -0.00018 -0.00017 1.88579 A12 1.85458 -0.00006 0.00000 0.00032 0.00033 1.85491 A13 1.96376 -0.00044 0.00043 -0.00152 -0.00110 1.96266 A14 1.92358 0.00009 0.00003 0.00029 0.00032 1.92390 A15 1.90925 0.00001 -0.00022 0.00091 0.00068 1.90994 A16 1.92893 0.00103 -0.00084 0.00005 -0.00079 1.92814 A17 1.87820 -0.00070 0.00061 0.00022 0.00083 1.87902 A18 1.85635 -0.00001 -0.00001 0.00016 0.00015 1.85651 A19 1.90514 -0.00001 0.00002 -0.00022 -0.00020 1.90494 A20 1.95255 -0.00012 0.00005 -0.00088 -0.00083 1.95172 A21 1.93533 0.00004 -0.00004 0.00068 0.00064 1.93596 A22 1.89084 0.00003 0.00001 -0.00018 -0.00017 1.89067 A23 1.89062 0.00001 -0.00002 0.00030 0.00028 1.89090 A24 1.88784 0.00005 -0.00002 0.00032 0.00031 1.88815 A25 1.94011 -0.00001 0.00000 0.00016 0.00016 1.94027 A26 1.90865 0.00001 0.00001 -0.00001 -0.00000 1.90865 A27 1.94005 -0.00001 -0.00001 -0.00016 -0.00017 1.93988 A28 1.89018 -0.00000 0.00001 -0.00006 -0.00005 1.89013 A29 1.89361 0.00001 -0.00001 0.00002 0.00001 1.89362 A30 1.88989 -0.00000 -0.00000 0.00006 0.00005 1.88994 D1 3.08036 -0.00043 0.00078 0.00812 0.00890 3.08927 D2 0.96475 0.00026 0.00028 0.00695 0.00722 0.97198 D3 -1.05695 0.00023 0.00023 0.00636 0.00659 -1.05036 D4 -1.11459 -0.00041 0.00076 0.00847 0.00923 -1.10536 D5 3.05298 0.00028 0.00025 0.00730 0.00755 3.06053 D6 1.03128 0.00025 0.00020 0.00671 0.00692 1.03820 D7 0.99662 -0.00045 0.00081 0.00782 0.00864 1.00525 D8 -1.11899 0.00024 0.00031 0.00665 0.00695 -1.11204 D9 -3.14070 0.00021 0.00026 0.00606 0.00633 -3.13437 D10 -1.22173 0.00231 0.00000 0.00000 -0.00000 -1.22173 D11 2.89993 0.00122 0.00076 0.00081 0.00158 2.90150 D12 0.86479 0.00117 0.00088 -0.00008 0.00080 0.86559 D13 0.92766 0.00113 0.00092 0.00074 0.00165 0.92932 D14 -1.23387 0.00004 0.00168 0.00155 0.00323 -1.23064 D15 3.01418 -0.00001 0.00180 0.00066 0.00246 3.01663 D16 2.91026 0.00121 0.00089 0.00175 0.00265 2.91291 D17 0.74873 0.00012 0.00166 0.00257 0.00423 0.75296 D18 -1.28641 0.00006 0.00178 0.00167 0.00345 -1.28296 D19 -1.07936 -0.00040 0.00054 0.00366 0.00420 -1.07515 D20 1.01313 -0.00044 0.00060 0.00273 0.00333 1.01646 D21 3.12232 -0.00043 0.00058 0.00301 0.00360 3.12592 D22 1.07920 0.00017 0.00027 0.00297 0.00324 1.08244 D23 -3.11149 0.00013 0.00032 0.00204 0.00237 -3.10913 D24 -1.00230 0.00014 0.00031 0.00232 0.00263 -0.99967 D25 3.09936 0.00032 0.00016 0.00332 0.00347 3.10283 D26 -1.09134 0.00028 0.00022 0.00239 0.00260 -1.08874 D27 1.01785 0.00029 0.00020 0.00267 0.00287 1.02072 D28 -1.03639 0.00007 0.00022 0.00325 0.00347 -1.03292 D29 1.04976 0.00007 0.00024 0.00326 0.00351 1.05326 D30 3.13551 0.00007 0.00024 0.00323 0.00347 3.13898 D31 3.06522 -0.00016 0.00026 0.00495 0.00521 3.07043 D32 -1.13181 -0.00016 0.00028 0.00497 0.00524 -1.12657 D33 0.95394 -0.00017 0.00027 0.00493 0.00521 0.95914 D34 1.03147 0.00013 -0.00003 0.00457 0.00455 1.03602 D35 3.11762 0.00013 -0.00001 0.00459 0.00458 3.12220 D36 -1.07982 0.00013 -0.00001 0.00455 0.00454 -1.07527 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.013871 0.001800 NO RMS Displacement 0.004058 0.001200 NO Predicted change in Energy=-2.574996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881146 0.236363 1.017992 2 6 0 0.450161 -0.499241 0.840909 3 6 0 1.451919 -0.442029 2.012001 4 6 0 2.059811 0.950417 2.193530 5 1 0 2.614639 1.221859 1.286666 6 1 0 1.292122 1.709726 2.367212 7 1 0 2.753390 0.966614 3.039148 8 1 0 -1.472514 0.160964 0.098656 9 1 0 -1.464464 -0.195518 1.834910 10 1 0 -0.739519 1.302030 1.231118 11 1 0 0.982346 -0.103682 -0.036024 12 1 0 0.240984 -1.554448 0.623657 13 6 0 2.554446 -1.486510 1.817188 14 1 0 2.136568 -2.495666 1.758127 15 1 0 3.090066 -1.280005 0.881509 16 1 0 3.275677 -1.457085 2.639237 17 17 0 0.580663 -0.888132 3.594094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531290 0.000000 3 C 2.625160 1.542157 0.000000 4 C 3.246690 2.553834 1.530160 0.000000 5 H 3.641964 2.801045 2.155586 1.097232 0.000000 6 H 2.951997 2.813900 2.186723 1.093646 1.776132 7 H 4.222344 3.505117 2.175575 1.093793 1.776399 8 H 1.095710 2.164137 3.546378 4.181992 4.386535 9 H 1.092765 2.178548 2.932135 3.723209 4.353000 10 H 1.095960 2.193668 2.907563 2.980959 3.355576 11 H 2.167759 1.099409 2.128235 2.691276 2.484139 12 H 2.149809 1.097458 2.152055 3.470876 3.712371 13 C 3.925595 2.521078 1.531162 2.514937 2.760496 14 H 4.137437 2.769652 2.179593 3.474328 3.777674 15 H 4.253060 2.753241 2.159570 2.785248 2.578664 16 H 4.772356 3.483531 2.179417 2.733688 3.072973 17 Cl 3.168230 2.783576 1.860407 2.744034 3.730060 6 7 8 9 10 6 H 0.000000 7 H 1.771727 0.000000 8 H 3.897207 5.210934 0.000000 9 H 3.392943 4.537734 1.772490 0.000000 10 H 2.363153 3.947390 1.766857 1.769960 0.000000 11 H 3.026541 3.706590 2.472754 3.081510 2.558611 12 H 3.847038 4.301456 2.480794 2.494469 3.080562 13 C 3.480217 2.747831 4.678026 4.221210 4.355415 14 H 4.332366 3.742842 4.778808 4.273641 4.792923 15 H 3.791887 3.133058 4.848338 4.777952 4.631938 16 H 3.746622 2.511380 5.622984 4.970657 5.071224 17 Cl 2.959777 2.910119 4.187389 2.785137 3.481860 11 12 13 14 15 11 H 0.000000 12 H 1.757703 0.000000 13 C 2.796088 2.604081 0.000000 14 H 3.205120 2.401281 1.093850 0.000000 15 H 2.582263 2.873860 1.097738 1.776359 0.000000 16 H 3.774664 3.644366 1.093985 1.775549 1.776350 17 Cl 3.735568 3.063144 2.722365 2.894094 3.716018 16 17 16 H 0.000000 17 Cl 2.915229 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9288711 2.4100549 1.8941577 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4938148660 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000920 0.001106 -0.000743 Rot= 1.000000 -0.000326 0.000208 -0.000041 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370462531 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169774 0.002387647 -0.001121278 2 6 -0.002426317 -0.003182224 0.002222039 3 6 0.003325556 0.000162424 -0.002828609 4 6 -0.002031911 0.000684688 0.001698883 5 1 -0.000007257 -0.000006704 -0.000001426 6 1 0.000002626 0.000000071 0.000000942 7 1 -0.000005468 -0.000006791 -0.000002724 8 1 -0.000005576 -0.000014358 0.000007119 9 1 -0.000009414 -0.000002950 0.000013515 10 1 -0.000005921 -0.000014348 0.000004152 11 1 -0.000010014 0.000000038 0.000007135 12 1 -0.000004707 0.000008390 -0.000001792 13 6 -0.000010187 -0.000022208 0.000015087 14 1 -0.000003151 0.000004079 -0.000003947 15 1 0.000010634 -0.000000646 -0.000001764 16 1 0.000005921 0.000003753 -0.000001344 17 17 0.000005412 -0.000000863 -0.000005989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003325556 RMS 0.001046472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002422854 RMS 0.000464546 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.73D-06 DEPred=-2.57D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 1.2810D+00 8.8636D-02 Trust test= 1.06D+00 RLast= 2.95D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00237 0.00343 0.00444 0.01618 0.03950 Eigenvalues --- 0.04461 0.04967 0.05214 0.05236 0.05358 Eigenvalues --- 0.05475 0.05654 0.06869 0.07857 0.07934 Eigenvalues --- 0.11680 0.12978 0.13216 0.13789 0.14072 Eigenvalues --- 0.14846 0.15146 0.15721 0.16181 0.16548 Eigenvalues --- 0.17901 0.18732 0.18981 0.24162 0.28246 Eigenvalues --- 0.29066 0.30987 0.32564 0.33534 0.33707 Eigenvalues --- 0.33980 0.34006 0.34141 0.34203 0.34392 Eigenvalues --- 0.34596 0.34659 0.34752 0.351101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.74641025D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11258 -0.11258 Iteration 1 RMS(Cart)= 0.00042877 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89372 0.00001 -0.00002 0.00005 0.00003 2.89375 R2 2.07059 -0.00000 0.00000 -0.00001 -0.00000 2.07059 R3 2.06503 0.00002 0.00001 0.00004 0.00005 2.06507 R4 2.07106 -0.00001 0.00001 -0.00005 -0.00004 2.07102 R5 2.91426 0.00001 0.00004 0.00002 0.00006 2.91432 R6 2.07758 -0.00001 -0.00002 -0.00002 -0.00004 2.07754 R7 2.07390 -0.00001 -0.00002 -0.00000 -0.00002 2.07387 R8 2.89158 0.00000 0.00000 0.00000 0.00000 2.89159 R9 2.89348 0.00001 0.00000 0.00004 0.00004 2.89352 R10 3.51566 -0.00001 -0.00003 -0.00004 -0.00007 3.51559 R11 2.07347 -0.00000 -0.00000 -0.00001 -0.00001 2.07345 R12 2.06669 -0.00000 0.00002 -0.00003 -0.00000 2.06669 R13 2.06697 -0.00001 0.00000 -0.00001 -0.00001 2.06696 R14 2.06708 -0.00000 0.00000 -0.00001 -0.00001 2.06707 R15 2.07442 0.00001 0.00000 0.00002 0.00002 2.07445 R16 2.06733 0.00000 -0.00001 0.00001 0.00000 2.06734 A1 1.91680 -0.00000 0.00006 -0.00005 0.00000 1.91681 A2 1.93980 -0.00000 -0.00001 -0.00004 -0.00005 1.93975 A3 1.95761 0.00001 -0.00007 0.00015 0.00008 1.95769 A4 1.88803 -0.00000 0.00001 -0.00010 -0.00009 1.88794 A5 1.87530 0.00000 0.00003 0.00007 0.00010 1.87540 A6 1.88378 -0.00001 -0.00001 -0.00004 -0.00005 1.88373 A7 2.04779 0.00001 -0.00021 0.00015 -0.00006 2.04773 A8 1.91798 -0.00097 0.00015 -0.00016 -0.00001 1.91797 A9 1.89555 0.00094 -0.00010 0.00003 -0.00007 1.89547 A10 1.85243 0.00004 0.00016 -0.00007 0.00009 1.85252 A11 1.88579 -0.00003 -0.00002 0.00005 0.00003 1.88582 A12 1.85491 -0.00000 0.00004 -0.00000 0.00003 1.85494 A13 1.96266 -0.00033 -0.00012 0.00005 -0.00008 1.96258 A14 1.92390 -0.00003 0.00004 -0.00004 -0.00000 1.92390 A15 1.90994 0.00001 0.00008 -0.00004 0.00004 1.90998 A16 1.92814 0.00110 -0.00009 0.00016 0.00007 1.92822 A17 1.87902 -0.00078 0.00009 -0.00007 0.00003 1.87905 A18 1.85651 0.00000 0.00002 -0.00008 -0.00006 1.85645 A19 1.90494 -0.00001 -0.00002 -0.00003 -0.00006 1.90488 A20 1.95172 0.00001 -0.00009 0.00011 0.00002 1.95174 A21 1.93596 -0.00001 0.00007 -0.00012 -0.00004 1.93592 A22 1.89067 0.00000 -0.00002 0.00004 0.00002 1.89069 A23 1.89090 0.00001 0.00003 0.00003 0.00006 1.89096 A24 1.88815 0.00000 0.00003 -0.00002 0.00001 1.88816 A25 1.94027 -0.00001 0.00002 -0.00005 -0.00003 1.94024 A26 1.90865 0.00001 -0.00000 0.00004 0.00004 1.90869 A27 1.93988 0.00000 -0.00002 0.00002 0.00000 1.93988 A28 1.89013 -0.00000 -0.00001 0.00000 -0.00000 1.89012 A29 1.89362 0.00000 0.00000 0.00006 0.00006 1.89367 A30 1.88994 -0.00001 0.00001 -0.00008 -0.00007 1.88987 D1 3.08927 -0.00049 0.00100 0.00017 0.00117 3.09044 D2 0.97198 0.00025 0.00081 0.00029 0.00110 0.97308 D3 -1.05036 0.00026 0.00074 0.00037 0.00111 -1.04925 D4 -1.10536 -0.00050 0.00104 -0.00001 0.00103 -1.10433 D5 3.06053 0.00025 0.00085 0.00012 0.00097 3.06150 D6 1.03820 0.00025 0.00078 0.00019 0.00097 1.03917 D7 1.00525 -0.00050 0.00097 0.00002 0.00099 1.00625 D8 -1.11204 0.00024 0.00078 0.00014 0.00093 -1.11111 D9 -3.13437 0.00025 0.00071 0.00022 0.00093 -3.13344 D10 -1.22173 0.00242 -0.00000 0.00000 -0.00000 -1.22173 D11 2.90150 0.00125 0.00018 -0.00022 -0.00004 2.90146 D12 0.86559 0.00125 0.00009 -0.00008 0.00001 0.86560 D13 0.92932 0.00118 0.00019 -0.00017 0.00002 0.92934 D14 -1.23064 0.00000 0.00036 -0.00038 -0.00002 -1.23066 D15 3.01663 0.00001 0.00028 -0.00024 0.00003 3.01666 D16 2.91291 0.00118 0.00030 -0.00018 0.00011 2.91303 D17 0.75296 0.00000 0.00048 -0.00040 0.00008 0.75303 D18 -1.28296 0.00000 0.00039 -0.00026 0.00013 -1.28283 D19 -1.07515 -0.00042 0.00047 -0.00005 0.00043 -1.07472 D20 1.01646 -0.00042 0.00038 0.00005 0.00042 1.01689 D21 3.12592 -0.00042 0.00041 0.00001 0.00042 3.12634 D22 1.08244 0.00013 0.00036 0.00006 0.00043 1.08287 D23 -3.10913 0.00014 0.00027 0.00016 0.00042 -3.10871 D24 -0.99967 0.00014 0.00030 0.00012 0.00042 -0.99925 D25 3.10283 0.00028 0.00039 0.00002 0.00041 3.10324 D26 -1.08874 0.00028 0.00029 0.00011 0.00040 -1.08834 D27 1.02072 0.00028 0.00032 0.00008 0.00040 1.02112 D28 -1.03292 0.00012 0.00039 -0.00002 0.00037 -1.03255 D29 1.05326 0.00012 0.00039 -0.00002 0.00037 1.05364 D30 3.13898 0.00011 0.00039 -0.00008 0.00032 3.13929 D31 3.07043 -0.00023 0.00059 -0.00017 0.00041 3.07085 D32 -1.12657 -0.00023 0.00059 -0.00017 0.00042 -1.12615 D33 0.95914 -0.00023 0.00059 -0.00023 0.00036 0.95950 D34 1.03602 0.00012 0.00051 -0.00013 0.00038 1.03640 D35 3.12220 0.00012 0.00052 -0.00013 0.00038 3.12258 D36 -1.07527 0.00012 0.00051 -0.00019 0.00033 -1.07495 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001779 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-2.398309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,10) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5422 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5302 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5312 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8604 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0972 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.8246 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1421 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.163 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.1762 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4467 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9326 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3296 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.8921 -DE/DX = -0.001 ! ! A9 A(1,2,12) 108.6068 -DE/DX = 0.0009 ! ! A10 A(3,2,11) 106.1366 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.0477 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2784 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.4521 -DE/DX = -0.0003 ! ! A14 A(2,3,13) 110.2314 -DE/DX = 0.0 ! ! A15 A(2,3,17) 109.4314 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.4744 -DE/DX = 0.0011 ! ! A17 A(4,3,17) 107.6601 -DE/DX = -0.0008 ! ! A18 A(13,3,17) 106.3701 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1449 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8253 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9225 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3275 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3408 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1831 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1691 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3576 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.1469 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2963 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4963 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2857 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.0019 -DE/DX = -0.0005 ! ! D2 D(8,1,2,11) 55.6901 -DE/DX = 0.0003 ! ! D3 D(8,1,2,12) -60.1811 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -63.3326 -DE/DX = -0.0005 ! ! D5 D(9,1,2,11) 175.3556 -DE/DX = 0.0002 ! ! D6 D(9,1,2,12) 59.4844 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 57.5967 -DE/DX = -0.0005 ! ! D8 D(10,1,2,11) -63.7151 -DE/DX = 0.0002 ! ! D9 D(10,1,2,12) -179.5863 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -69.9998 -DE/DX = 0.0024 ! ! D11 D(1,2,3,13) 166.2439 -DE/DX = 0.0012 ! ! D12 D(1,2,3,17) 49.5945 -DE/DX = 0.0012 ! ! D13 D(11,2,3,4) 53.246 -DE/DX = 0.0012 ! ! D14 D(11,2,3,13) -70.5103 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 172.8403 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 166.8977 -DE/DX = 0.0012 ! ! D17 D(12,2,3,13) 43.1414 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -73.508 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -61.6016 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) 58.2391 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 179.102 -DE/DX = -0.0004 ! ! D22 D(13,3,4,5) 62.0194 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) -178.1399 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -57.2769 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) 177.7792 -DE/DX = 0.0003 ! ! D26 D(17,3,4,6) -62.3801 -DE/DX = 0.0003 ! ! D27 D(17,3,4,7) 58.4829 -DE/DX = 0.0003 ! ! D28 D(2,3,13,14) -59.182 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 60.3475 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) 179.8501 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 175.9228 -DE/DX = -0.0002 ! ! D32 D(4,3,13,15) -64.5476 -DE/DX = -0.0002 ! ! D33 D(4,3,13,16) 54.9549 -DE/DX = -0.0002 ! ! D34 D(17,3,13,14) 59.3594 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) 178.889 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -61.6085 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01237581 RMS(Int)= 0.00787777 Iteration 2 RMS(Cart)= 0.00009092 RMS(Int)= 0.00787757 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00787757 Iteration 1 RMS(Cart)= 0.00829545 RMS(Int)= 0.00526481 Iteration 2 RMS(Cart)= 0.00555785 RMS(Int)= 0.00581768 Iteration 3 RMS(Cart)= 0.00372096 RMS(Int)= 0.00669293 Iteration 4 RMS(Cart)= 0.00249000 RMS(Int)= 0.00742837 Iteration 5 RMS(Cart)= 0.00166576 RMS(Int)= 0.00796833 Iteration 6 RMS(Cart)= 0.00111413 RMS(Int)= 0.00834656 Iteration 7 RMS(Cart)= 0.00074509 RMS(Int)= 0.00860608 Iteration 8 RMS(Cart)= 0.00049824 RMS(Int)= 0.00878228 Iteration 9 RMS(Cart)= 0.00033315 RMS(Int)= 0.00890121 Iteration 10 RMS(Cart)= 0.00022276 RMS(Int)= 0.00898122 Iteration 11 RMS(Cart)= 0.00014894 RMS(Int)= 0.00903491 Iteration 12 RMS(Cart)= 0.00009958 RMS(Int)= 0.00907091 Iteration 13 RMS(Cart)= 0.00006658 RMS(Int)= 0.00909501 Iteration 14 RMS(Cart)= 0.00004452 RMS(Int)= 0.00911115 Iteration 15 RMS(Cart)= 0.00002976 RMS(Int)= 0.00912194 Iteration 16 RMS(Cart)= 0.00001990 RMS(Int)= 0.00912916 Iteration 17 RMS(Cart)= 0.00001330 RMS(Int)= 0.00913399 Iteration 18 RMS(Cart)= 0.00000890 RMS(Int)= 0.00913722 Iteration 19 RMS(Cart)= 0.00000595 RMS(Int)= 0.00913938 Iteration 20 RMS(Cart)= 0.00000398 RMS(Int)= 0.00914082 Iteration 21 RMS(Cart)= 0.00000266 RMS(Int)= 0.00914179 Iteration 22 RMS(Cart)= 0.00000178 RMS(Int)= 0.00914244 Iteration 23 RMS(Cart)= 0.00000119 RMS(Int)= 0.00914287 Iteration 24 RMS(Cart)= 0.00000079 RMS(Int)= 0.00914316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855469 0.260348 1.014863 2 6 0 0.449498 -0.524252 0.851585 3 6 0 1.465498 -0.458278 2.009939 4 6 0 2.019371 0.955578 2.199509 5 1 0 2.559983 1.254837 1.292774 6 1 0 1.223271 1.683199 2.381212 7 1 0 2.714836 0.992747 3.042929 8 1 0 -1.451109 0.185677 0.098232 9 1 0 -1.451561 -0.133833 1.841683 10 1 0 -0.676960 1.324869 1.205064 11 1 0 0.969503 -0.133875 -0.034915 12 1 0 0.240086 -1.581533 0.644937 13 6 0 2.566447 -1.502802 1.806446 14 1 0 2.148358 -2.512224 1.753795 15 1 0 3.092667 -1.298208 0.865010 16 1 0 3.295865 -1.471258 2.621170 17 17 0 0.614863 -0.895335 3.605696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531403 0.000000 3 C 2.625545 1.542204 0.000000 4 C 3.186131 2.543874 1.530262 0.000000 5 H 3.568130 2.795345 2.155687 1.097263 0.000000 6 H 2.865759 2.794874 2.186879 1.093719 1.776229 7 H 4.170915 3.497860 2.175634 1.093805 1.776432 8 H 1.095708 2.164220 3.546252 4.129448 4.319595 9 H 1.092857 2.178703 2.939865 3.655437 4.280443 10 H 1.096014 2.193878 2.901304 2.897498 3.238888 11 H 2.141954 1.099400 2.129009 2.698478 2.494175 12 H 2.174767 1.097451 2.150945 3.466912 3.721103 13 C 3.929988 2.520078 1.531185 2.549004 2.805080 14 H 4.154052 2.766250 2.179587 3.498706 3.817423 15 H 4.247273 2.754184 2.159635 2.830619 2.642872 16 H 4.776217 3.482823 2.179443 2.774305 3.120537 17 Cl 3.195293 2.783915 1.860387 2.715858 3.708954 6 7 8 9 10 6 H 0.000000 7 H 1.771823 0.000000 8 H 3.821895 5.165046 0.000000 9 H 3.278326 4.480071 1.772487 0.000000 10 H 2.263317 3.871993 1.766959 1.770057 0.000000 11 H 3.033781 3.713299 2.445241 3.063196 2.525138 12 H 3.826196 4.301356 2.506403 2.527786 3.098691 13 C 3.505007 2.789027 4.680781 4.244962 4.344775 14 H 4.341775 3.777245 4.793299 4.315540 4.796541 15 H 3.831748 3.183482 4.841050 4.791625 4.605025 16 H 3.782039 2.566475 5.625337 4.993431 5.060337 17 Cl 2.918623 2.879487 4.211785 2.821655 3.515843 11 12 13 14 15 11 H 0.000000 12 H 1.757828 0.000000 13 C 2.795497 2.601395 0.000000 14 H 3.200894 2.395256 1.093848 0.000000 15 H 2.583286 2.875052 1.097756 1.776370 0.000000 16 H 3.775625 3.640802 1.093993 1.775591 1.776326 17 Cl 3.736261 3.062257 2.723049 2.897495 3.716608 16 17 16 H 0.000000 17 Cl 2.913545 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9554835 2.3871087 1.9031051 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.6376198071 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.21D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001150 -0.009177 0.015449 Rot= 0.999997 -0.000282 -0.002392 -0.000830 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370505445 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000524608 -0.001135609 0.000624639 2 6 -0.000251044 0.000248779 0.000097229 3 6 -0.001728651 0.002207212 -0.001540277 4 6 0.002765133 -0.001111179 -0.000238345 5 1 0.000346442 0.000435385 -0.000141491 6 1 0.000315406 -0.000888706 0.000049620 7 1 0.000173117 0.000087079 -0.000092860 8 1 -0.000038866 -0.000080342 0.000104464 9 1 -0.000541758 0.000211218 0.000243073 10 1 0.000225637 -0.000554848 -0.000325101 11 1 0.002263850 -0.001643314 -0.000094526 12 1 -0.002559911 0.000928022 0.000208707 13 6 0.001353936 0.003201558 0.000379072 14 1 -0.000362874 0.000386250 0.000100229 15 1 0.000085307 0.000028182 -0.000027343 16 1 0.000091772 -0.000035843 0.000014703 17 17 -0.001612888 -0.002283844 0.000638207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201558 RMS 0.001079768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004638082 RMS 0.001061180 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 60 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00343 0.00444 0.01618 0.03959 Eigenvalues --- 0.04430 0.04969 0.05214 0.05236 0.05356 Eigenvalues --- 0.05473 0.05653 0.06920 0.07831 0.07936 Eigenvalues --- 0.11668 0.12984 0.13218 0.13770 0.14062 Eigenvalues --- 0.14838 0.15135 0.15724 0.16190 0.16548 Eigenvalues --- 0.17898 0.18746 0.18982 0.24101 0.28249 Eigenvalues --- 0.29067 0.30989 0.32607 0.33531 0.33706 Eigenvalues --- 0.33981 0.34006 0.34140 0.34204 0.34392 Eigenvalues --- 0.34596 0.34659 0.34758 0.351101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.76121788D-04 EMin= 2.36958353D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03415935 RMS(Int)= 0.00062566 Iteration 2 RMS(Cart)= 0.00069305 RMS(Int)= 0.00010681 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010681 Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000480 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000532 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000571 Iteration 6 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89393 0.00002 0.00000 -0.00026 -0.00026 2.89367 R2 2.07059 -0.00006 0.00000 -0.00014 -0.00014 2.07045 R3 2.06520 0.00040 0.00000 0.00073 0.00073 2.06593 R4 2.07117 -0.00056 0.00000 -0.00089 -0.00089 2.07028 R5 2.91434 0.00038 0.00000 -0.00301 -0.00301 2.91134 R6 2.07756 0.00056 0.00000 0.00070 0.00070 2.07826 R7 2.07388 -0.00045 0.00000 -0.00041 -0.00041 2.07347 R8 2.89178 -0.00012 0.00000 -0.00109 -0.00109 2.89069 R9 2.89352 -0.00166 0.00000 -0.00050 -0.00050 2.89302 R10 3.51562 0.00182 0.00000 0.00364 0.00364 3.51926 R11 2.07353 0.00041 0.00000 0.00033 0.00033 2.07385 R12 2.06683 -0.00081 0.00000 -0.00121 -0.00121 2.06562 R13 2.06699 0.00004 0.00000 -0.00005 -0.00005 2.06695 R14 2.06707 -0.00022 0.00000 -0.00000 -0.00000 2.06707 R15 2.07446 0.00007 0.00000 -0.00001 -0.00001 2.07445 R16 2.06735 0.00007 0.00000 -0.00006 -0.00006 2.06728 A1 1.91678 -0.00002 0.00000 -0.00033 -0.00033 1.91645 A2 1.93978 0.00082 0.00000 -0.00006 -0.00006 1.93972 A3 1.95771 -0.00062 0.00000 0.00103 0.00103 1.95874 A4 1.88791 -0.00030 0.00000 -0.00125 -0.00125 1.88666 A5 1.87539 0.00015 0.00000 -0.00073 -0.00073 1.87466 A6 1.88375 -0.00004 0.00000 0.00127 0.00127 1.88501 A7 2.04810 0.00029 0.00000 0.00045 0.00024 2.04834 A8 1.88294 0.00194 0.00000 0.03062 0.03068 1.91363 A9 1.92950 -0.00214 0.00000 -0.02861 -0.02859 1.90091 A10 1.85340 -0.00162 0.00000 -0.00186 -0.00209 1.85131 A11 1.88426 0.00154 0.00000 0.00079 0.00056 1.88482 A12 1.85512 -0.00002 0.00000 -0.00005 0.00019 1.85531 A13 1.95090 0.00279 0.00000 0.01859 0.01839 1.96930 A14 1.92270 0.00152 0.00000 0.00172 0.00183 1.92453 A15 1.91027 -0.00228 0.00000 -0.00888 -0.00920 1.90107 A16 1.96762 -0.00464 0.00000 -0.03501 -0.03490 1.93272 A17 1.85073 0.00182 0.00000 0.02498 0.02491 1.87564 A18 1.85719 0.00066 0.00000 -0.00124 -0.00103 1.85616 A19 1.90492 0.00069 0.00000 0.00065 0.00065 1.90557 A20 1.95173 -0.00076 0.00000 0.00182 0.00182 1.95355 A21 1.93591 0.00017 0.00000 -0.00216 -0.00216 1.93375 A22 1.89069 0.00009 0.00000 0.00063 0.00062 1.89132 A23 1.89090 -0.00036 0.00000 -0.00047 -0.00047 1.89043 A24 1.88819 0.00016 0.00000 -0.00048 -0.00047 1.88772 A25 1.94023 -0.00076 0.00000 -0.00008 -0.00008 1.94016 A26 1.90869 0.00014 0.00000 0.00066 0.00066 1.90936 A27 1.93988 0.00022 0.00000 -0.00048 -0.00048 1.93940 A28 1.89013 0.00027 0.00000 0.00026 0.00026 1.89038 A29 1.89368 0.00023 0.00000 0.00000 0.00000 1.89368 A30 1.88987 -0.00008 0.00000 -0.00036 -0.00036 1.88951 D1 3.07244 -0.00034 0.00000 0.04159 0.04159 3.11403 D2 0.98175 0.00007 0.00000 0.01982 0.01967 1.00143 D3 -1.03994 0.00014 0.00000 0.01778 0.01792 -1.02201 D4 -1.12237 -0.00020 0.00000 0.03977 0.03978 -1.08259 D5 3.07014 0.00021 0.00000 0.01800 0.01786 3.08799 D6 1.04845 0.00027 0.00000 0.01597 0.01610 1.06455 D7 0.98826 -0.00011 0.00000 0.04207 0.04208 1.03034 D8 -1.10242 0.00030 0.00000 0.02030 0.02016 -1.08226 D9 -3.12411 0.00037 0.00000 0.01827 0.01841 -3.10571 D10 -1.13447 -0.00212 0.00000 0.00000 0.00001 -1.13446 D11 2.94677 0.00072 0.00000 0.03069 0.03072 2.97749 D12 0.91053 0.00038 0.00000 0.03641 0.03630 0.94683 D13 0.97175 -0.00067 0.00000 0.03857 0.03857 1.01032 D14 -1.23020 0.00217 0.00000 0.06926 0.06928 -1.16091 D15 3.01675 0.00183 0.00000 0.07499 0.07486 3.09162 D16 2.95535 -0.00076 0.00000 0.03799 0.03804 2.99339 D17 0.75340 0.00208 0.00000 0.06868 0.06875 0.82216 D18 -1.28284 0.00174 0.00000 0.07440 0.07434 -1.20850 D19 -1.08951 -0.00016 0.00000 0.02590 0.02609 -1.06342 D20 1.00213 -0.00008 0.00000 0.02825 0.02845 1.03058 D21 3.11161 -0.00027 0.00000 0.02739 0.02758 3.13919 D22 1.08764 0.00046 0.00000 0.01563 0.01568 1.10332 D23 -3.10390 0.00055 0.00000 0.01798 0.01803 -3.08587 D24 -0.99442 0.00036 0.00000 0.01712 0.01717 -0.97725 D25 3.11312 -0.00008 0.00000 0.01093 0.01068 3.12380 D26 -1.07843 0.00001 0.00000 0.01328 0.01304 -1.06539 D27 1.03106 -0.00018 0.00000 0.01242 0.01217 1.04323 D28 -1.02836 0.00096 0.00000 0.01218 0.01227 -1.01609 D29 1.05783 0.00091 0.00000 0.01288 0.01297 1.07080 D30 -3.13970 0.00104 0.00000 0.01255 0.01264 -3.12705 D31 3.06234 -0.00042 0.00000 0.01264 0.01265 3.07498 D32 -1.13466 -0.00047 0.00000 0.01334 0.01335 -1.12131 D33 0.95100 -0.00034 0.00000 0.01301 0.01302 0.96402 D34 1.04073 -0.00056 0.00000 0.00179 0.00169 1.04242 D35 3.12691 -0.00061 0.00000 0.00249 0.00239 3.12931 D36 -1.07061 -0.00048 0.00000 0.00217 0.00207 -1.06854 Item Value Threshold Converged? Maximum Force 0.003679 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.120003 0.001800 NO RMS Displacement 0.034149 0.001200 NO Predicted change in Energy=-5.082276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860220 0.266775 1.003651 2 6 0 0.440316 -0.527315 0.852658 3 6 0 1.452052 -0.456207 2.012323 4 6 0 2.029604 0.946253 2.211018 5 1 0 2.559411 1.250505 1.299372 6 1 0 1.249552 1.683399 2.418271 7 1 0 2.740447 0.959319 3.042214 8 1 0 -1.472200 0.151716 0.102177 9 1 0 -1.442811 -0.089501 1.857369 10 1 0 -0.677959 1.338214 1.141561 11 1 0 0.979608 -0.186618 -0.043214 12 1 0 0.194678 -1.582904 0.681435 13 6 0 2.571828 -1.478870 1.802614 14 1 0 2.170726 -2.493705 1.726938 15 1 0 3.106015 -1.248838 0.871601 16 1 0 3.291000 -1.450407 2.626464 17 17 0 0.593101 -0.936161 3.593479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531265 0.000000 3 C 2.624257 1.540613 0.000000 4 C 3.204763 2.557808 1.529687 0.000000 5 H 3.570581 2.801920 2.155786 1.097435 0.000000 6 H 2.908455 2.827236 2.187171 1.093078 1.776249 7 H 4.195254 3.506400 2.173558 1.093780 1.776249 8 H 1.095634 2.163798 3.545346 4.164269 4.346780 9 H 1.093243 2.178829 2.922108 3.640813 4.257318 10 H 1.095545 2.194129 2.918068 2.937391 3.242400 11 H 2.164822 1.099770 2.126291 2.732663 2.522625 12 H 2.153589 1.097235 2.149814 3.478968 3.741927 13 C 3.932501 2.520162 1.530919 2.518337 2.775409 14 H 4.162934 2.761408 2.179296 3.476716 3.788535 15 H 4.248004 2.761685 2.159885 2.787673 2.593932 16 H 4.776491 3.482081 2.178837 2.740017 3.096986 17 Cl 3.204124 2.775356 1.862312 2.741937 3.729720 6 7 8 9 10 6 H 0.000000 7 H 1.770978 0.000000 8 H 3.888224 5.200235 0.000000 9 H 3.272095 4.472531 1.771934 0.000000 10 H 2.337614 3.929573 1.766045 1.770804 0.000000 11 H 3.103021 3.732772 2.479308 3.080545 2.544863 12 H 3.846830 4.303152 2.474456 2.508874 3.083203 13 C 3.482440 2.740402 4.680220 4.248608 4.351329 14 H 4.332978 3.738704 4.786336 4.342219 4.810537 15 H 3.799560 3.117877 4.849084 4.796626 4.591750 16 H 3.745877 2.506539 5.623780 4.985233 5.072867 17 Cl 2.945189 2.916819 4.199779 2.806395 3.577747 11 12 13 14 15 11 H 0.000000 12 H 1.758080 0.000000 13 C 2.759014 2.630343 0.000000 14 H 3.142427 2.414000 1.093846 0.000000 15 H 2.546921 2.936604 1.097750 1.776530 0.000000 16 H 3.750583 3.658948 1.093959 1.775565 1.776061 17 Cl 3.733194 3.009488 2.723433 2.898072 3.717677 16 17 16 H 0.000000 17 Cl 2.911739 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9455334 2.3906166 1.8924646 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4175961359 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005738 0.021058 -0.007149 Rot= 0.999981 -0.005419 0.002609 -0.001304 Ang= -0.71 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371005151 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000815569 0.001296543 -0.000636547 2 6 -0.001581164 -0.001880124 0.001353516 3 6 0.002064828 0.000024991 -0.001849592 4 6 -0.001231154 0.000263725 0.001110161 5 1 -0.000009438 0.000028800 -0.000013457 6 1 -0.000148765 0.000001759 -0.000032788 7 1 0.000047917 0.000041845 -0.000008492 8 1 -0.000016633 -0.000007146 0.000009229 9 1 0.000018204 0.000035387 0.000028504 10 1 0.000125428 0.000080219 0.000000276 11 1 0.000023746 -0.000080694 -0.000057913 12 1 -0.000068692 0.000054747 0.000009101 13 6 0.000087483 0.000165881 -0.000022769 14 1 0.000006726 -0.000003565 -0.000009584 15 1 -0.000021165 0.000022429 0.000012716 16 1 -0.000040568 -0.000035110 0.000017335 17 17 -0.000072322 -0.000009686 0.000090304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064828 RMS 0.000645443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604091 RMS 0.000321195 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 60 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.00D-04 DEPred=-5.08D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.2810D+00 6.1180D-01 Trust test= 9.83D-01 RLast= 2.04D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00343 0.00444 0.01626 0.03955 Eigenvalues --- 0.04456 0.04967 0.05210 0.05237 0.05351 Eigenvalues --- 0.05478 0.05653 0.06942 0.07861 0.07938 Eigenvalues --- 0.11672 0.12969 0.13222 0.13787 0.14039 Eigenvalues --- 0.14896 0.15187 0.15734 0.16105 0.16530 Eigenvalues --- 0.17898 0.18718 0.18988 0.23992 0.28242 Eigenvalues --- 0.29081 0.31013 0.32607 0.33523 0.33706 Eigenvalues --- 0.33988 0.34006 0.34138 0.34207 0.34387 Eigenvalues --- 0.34593 0.34661 0.34777 0.351431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.62348340D-06 EMin= 2.38956676D-03 Quartic linear search produced a step of 0.02409. Iteration 1 RMS(Cart)= 0.00399707 RMS(Int)= 0.00001169 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89367 -0.00013 -0.00001 -0.00023 -0.00023 2.89344 R2 2.07045 0.00000 -0.00000 -0.00002 -0.00003 2.07042 R3 2.06593 0.00000 0.00002 -0.00010 -0.00008 2.06585 R4 2.07028 0.00010 -0.00002 0.00035 0.00033 2.07061 R5 2.91134 -0.00006 -0.00007 0.00029 0.00021 2.91155 R6 2.07826 0.00003 0.00002 -0.00009 -0.00007 2.07819 R7 2.07347 -0.00004 -0.00001 -0.00004 -0.00005 2.07342 R8 2.89069 -0.00006 -0.00003 0.00010 0.00007 2.89076 R9 2.89302 -0.00008 -0.00001 -0.00021 -0.00022 2.89279 R10 3.51926 0.00011 0.00009 -0.00018 -0.00010 3.51916 R11 2.07385 0.00001 0.00001 -0.00002 -0.00001 2.07384 R12 2.06562 0.00010 -0.00003 0.00033 0.00030 2.06592 R13 2.06695 0.00003 -0.00000 0.00006 0.00006 2.06701 R14 2.06707 0.00000 -0.00000 0.00008 0.00008 2.06715 R15 2.07445 -0.00002 -0.00000 -0.00007 -0.00007 2.07437 R16 2.06728 -0.00001 -0.00000 -0.00006 -0.00006 2.06722 A1 1.91645 0.00005 -0.00001 0.00070 0.00070 1.91714 A2 1.93972 0.00004 -0.00000 0.00009 0.00009 1.93980 A3 1.95874 -0.00018 0.00002 -0.00126 -0.00124 1.95751 A4 1.88666 -0.00000 -0.00003 0.00027 0.00024 1.88690 A5 1.87466 0.00005 -0.00002 0.00013 0.00012 1.87477 A6 1.88501 0.00005 0.00003 0.00010 0.00013 1.88515 A7 2.04834 -0.00052 0.00001 -0.00241 -0.00241 2.04593 A8 1.91363 -0.00048 0.00074 0.00094 0.00168 1.91531 A9 1.90091 0.00074 -0.00069 0.00006 -0.00063 1.90028 A10 1.85131 0.00021 -0.00005 0.00133 0.00128 1.85259 A11 1.88482 0.00016 0.00001 0.00017 0.00018 1.88499 A12 1.85531 -0.00009 0.00000 0.00012 0.00013 1.85544 A13 1.96930 -0.00036 0.00044 -0.00184 -0.00140 1.96790 A14 1.92453 0.00012 0.00004 0.00050 0.00054 1.92507 A15 1.90107 -0.00000 -0.00022 0.00095 0.00072 1.90179 A16 1.93272 0.00068 -0.00084 -0.00016 -0.00100 1.93172 A17 1.87564 -0.00046 0.00060 0.00033 0.00093 1.87657 A18 1.85616 0.00002 -0.00002 0.00039 0.00037 1.85653 A19 1.90557 0.00003 0.00002 -0.00008 -0.00006 1.90550 A20 1.95355 -0.00017 0.00004 -0.00118 -0.00114 1.95241 A21 1.93375 0.00011 -0.00005 0.00110 0.00105 1.93480 A22 1.89132 0.00003 0.00002 -0.00028 -0.00026 1.89105 A23 1.89043 -0.00004 -0.00001 0.00005 0.00003 1.89046 A24 1.88772 0.00005 -0.00001 0.00040 0.00039 1.88811 A25 1.94016 0.00001 -0.00000 0.00022 0.00022 1.94037 A26 1.90936 -0.00004 0.00002 -0.00026 -0.00025 1.90911 A27 1.93940 0.00000 -0.00001 -0.00001 -0.00002 1.93938 A28 1.89038 0.00001 0.00001 -0.00004 -0.00003 1.89035 A29 1.89368 -0.00002 0.00000 -0.00024 -0.00024 1.89344 A30 1.88951 0.00003 -0.00001 0.00034 0.00033 1.88984 D1 3.11403 -0.00032 0.00100 0.00635 0.00735 3.12138 D2 1.00143 0.00017 0.00047 0.00555 0.00602 1.00745 D3 -1.02201 0.00013 0.00043 0.00484 0.00528 -1.01674 D4 -1.08259 -0.00027 0.00096 0.00721 0.00816 -1.07443 D5 3.08799 0.00022 0.00043 0.00640 0.00683 3.09482 D6 1.06455 0.00018 0.00039 0.00569 0.00609 1.07064 D7 1.03034 -0.00031 0.00101 0.00652 0.00753 1.03787 D8 -1.08226 0.00019 0.00049 0.00571 0.00620 -1.07607 D9 -3.10571 0.00014 0.00044 0.00501 0.00546 -3.10025 D10 -1.13446 0.00160 0.00000 0.00000 -0.00000 -1.13446 D11 2.97749 0.00088 0.00074 0.00119 0.00193 2.97942 D12 0.94683 0.00079 0.00087 -0.00011 0.00076 0.94759 D13 1.01032 0.00079 0.00093 0.00067 0.00160 1.01193 D14 -1.16091 0.00007 0.00167 0.00187 0.00354 -1.15738 D15 3.09162 -0.00002 0.00180 0.00057 0.00237 3.09398 D16 2.99339 0.00086 0.00092 0.00153 0.00245 2.99585 D17 0.82216 0.00013 0.00166 0.00273 0.00438 0.82654 D18 -1.20850 0.00004 0.00179 0.00143 0.00321 -1.20528 D19 -1.06342 -0.00028 0.00063 0.00233 0.00297 -1.06045 D20 1.03058 -0.00034 0.00069 0.00118 0.00187 1.03245 D21 3.13919 -0.00032 0.00066 0.00166 0.00232 3.14152 D22 1.10332 0.00013 0.00038 0.00149 0.00187 1.10519 D23 -3.08587 0.00008 0.00043 0.00034 0.00078 -3.08509 D24 -0.97725 0.00010 0.00041 0.00081 0.00123 -0.97602 D25 3.12380 0.00025 0.00026 0.00206 0.00231 3.12611 D26 -1.06539 0.00020 0.00031 0.00091 0.00122 -1.06417 D27 1.04323 0.00021 0.00029 0.00138 0.00167 1.04490 D28 -1.01609 0.00003 0.00030 0.00346 0.00376 -1.01233 D29 1.07080 0.00002 0.00031 0.00338 0.00370 1.07450 D30 -3.12705 0.00004 0.00030 0.00363 0.00394 -3.12312 D31 3.07498 -0.00009 0.00030 0.00560 0.00590 3.08089 D32 -1.12131 -0.00009 0.00032 0.00552 0.00584 -1.11547 D33 0.96402 -0.00008 0.00031 0.00576 0.00608 0.97010 D34 1.04242 0.00010 0.00004 0.00507 0.00511 1.04753 D35 3.12931 0.00010 0.00006 0.00499 0.00505 3.13436 D36 -1.06854 0.00011 0.00005 0.00524 0.00529 -1.06326 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.011888 0.001800 NO RMS Displacement 0.003997 0.001200 NO Predicted change in Energy=-3.064390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858499 0.267847 1.004327 2 6 0 0.440666 -0.527870 0.851369 3 6 0 1.451087 -0.457564 2.012379 4 6 0 2.027829 0.945337 2.210596 5 1 0 2.555718 1.250333 1.298095 6 1 0 1.246450 1.681156 2.418411 7 1 0 2.739868 0.959935 3.040785 8 1 0 -1.475143 0.149301 0.106506 9 1 0 -1.437149 -0.083209 1.862819 10 1 0 -0.673491 1.339782 1.135946 11 1 0 0.980497 -0.188920 -0.044793 12 1 0 0.192739 -1.583042 0.681040 13 6 0 2.572414 -1.478423 1.803044 14 1 0 2.172625 -2.493375 1.721615 15 1 0 3.109929 -1.244043 0.875083 16 1 0 3.288121 -1.452851 2.629955 17 17 0 0.591487 -0.938737 3.592751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531140 0.000000 3 C 2.622323 1.540727 0.000000 4 C 3.200776 2.556741 1.529723 0.000000 5 H 3.564892 2.799110 2.155765 1.097427 0.000000 6 H 2.903082 2.825722 2.186518 1.093238 1.776203 7 H 4.192182 3.506200 2.174368 1.093813 1.776291 8 H 1.095621 2.164187 3.544497 4.163134 4.345112 9 H 1.093200 2.178748 2.916233 3.631106 4.247380 10 H 1.095718 2.193275 2.917605 2.933870 3.234515 11 H 2.165916 1.099731 2.127341 2.733171 2.521135 12 H 2.152999 1.097209 2.150024 3.478477 3.740647 13 C 3.931739 2.520632 1.530801 2.517397 2.775133 14 H 4.162519 2.760475 2.179378 3.476322 3.787015 15 H 4.248639 2.763771 2.159572 2.783509 2.589980 16 H 4.774718 3.482379 2.178691 2.741443 3.101205 17 Cl 3.202850 2.776101 1.862261 2.742840 3.730372 6 7 8 9 10 6 H 0.000000 7 H 1.771385 0.000000 8 H 3.885686 5.199369 0.000000 9 H 3.259351 4.463543 1.772044 0.000000 10 H 2.333972 3.927304 1.766250 1.770995 0.000000 11 H 3.104076 3.733101 2.483436 3.081423 2.542981 12 H 3.844965 4.303835 2.472434 2.510504 3.082238 13 C 3.481350 2.739641 4.680860 4.245797 4.350081 14 H 4.332440 3.739963 4.785241 4.342730 4.810040 15 H 3.796209 3.112030 4.853350 4.795735 4.588951 16 H 3.746355 2.508167 5.623467 4.979216 5.072005 17 Cl 2.944808 2.919788 4.196271 2.799992 3.581580 11 12 13 14 15 11 H 0.000000 12 H 1.758116 0.000000 13 C 2.758898 2.633001 0.000000 14 H 3.138770 2.414840 1.093888 0.000000 15 H 2.548320 2.943225 1.097711 1.776510 0.000000 16 H 3.751923 3.660139 1.093925 1.775417 1.776213 17 Cl 3.734338 3.008686 2.723671 2.901387 3.717726 16 17 16 H 0.000000 17 Cl 2.909145 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9456902 2.3923305 1.8927911 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4470707405 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000727 0.000780 -0.000717 Rot= 1.000000 -0.000310 0.000205 -0.000046 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371008276 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000875122 0.001598601 -0.000846347 2 6 -0.001823708 -0.002160334 0.001728042 3 6 0.002409291 0.000129519 -0.002083112 4 6 -0.001463170 0.000414553 0.001237519 5 1 -0.000000332 0.000003943 -0.000004797 6 1 0.000006576 0.000006386 0.000001082 7 1 0.000002013 0.000000978 -0.000002608 8 1 -0.000007170 0.000004507 -0.000001552 9 1 0.000006671 -0.000002493 0.000001090 10 1 -0.000006899 -0.000000317 -0.000009486 11 1 -0.000005533 -0.000002944 -0.000003260 12 1 0.000010392 -0.000003739 0.000000081 13 6 0.000004001 -0.000002116 -0.000010369 14 1 0.000003320 -0.000004710 0.000002384 15 1 -0.000003155 0.000003329 0.000002338 16 1 -0.000001227 -0.000002469 0.000000520 17 17 -0.000006193 0.000017307 -0.000011523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409291 RMS 0.000754373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719300 RMS 0.000329856 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 60 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.13D-06 DEPred=-3.06D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 1.2810D+00 8.1416D-02 Trust test= 1.02D+00 RLast= 2.71D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00342 0.00447 0.01637 0.03963 Eigenvalues --- 0.04460 0.04970 0.05211 0.05254 0.05354 Eigenvalues --- 0.05478 0.05654 0.06900 0.07865 0.07932 Eigenvalues --- 0.11683 0.12972 0.13220 0.13788 0.14034 Eigenvalues --- 0.14943 0.15285 0.15715 0.16226 0.16600 Eigenvalues --- 0.17909 0.18716 0.19062 0.23935 0.28259 Eigenvalues --- 0.29072 0.31018 0.32569 0.33528 0.33707 Eigenvalues --- 0.33990 0.34005 0.34135 0.34205 0.34388 Eigenvalues --- 0.34607 0.34659 0.34773 0.351471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.69297804D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09053 -0.09053 Iteration 1 RMS(Cart)= 0.00037201 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89344 0.00001 -0.00002 0.00005 0.00003 2.89346 R2 2.07042 0.00000 -0.00000 0.00002 0.00002 2.07044 R3 2.06585 -0.00000 -0.00001 -0.00000 -0.00001 2.06584 R4 2.07061 -0.00000 0.00003 -0.00003 -0.00000 2.07060 R5 2.91155 -0.00000 0.00002 0.00001 0.00003 2.91158 R6 2.07819 -0.00000 -0.00001 0.00000 -0.00000 2.07819 R7 2.07342 0.00000 -0.00000 0.00000 -0.00000 2.07342 R8 2.89076 -0.00000 0.00001 -0.00000 0.00000 2.89076 R9 2.89279 0.00001 -0.00002 0.00003 0.00001 2.89280 R10 3.51916 -0.00001 -0.00001 -0.00007 -0.00008 3.51909 R11 2.07384 0.00000 -0.00000 0.00002 0.00001 2.07385 R12 2.06592 -0.00000 0.00003 -0.00003 -0.00000 2.06592 R13 2.06701 0.00000 0.00001 -0.00000 0.00000 2.06701 R14 2.06715 0.00000 0.00001 0.00000 0.00001 2.06716 R15 2.07437 -0.00000 -0.00001 -0.00000 -0.00001 2.07436 R16 2.06722 -0.00000 -0.00001 0.00001 -0.00000 2.06722 A1 1.91714 0.00001 0.00006 -0.00001 0.00005 1.91719 A2 1.93980 -0.00001 0.00001 -0.00006 -0.00005 1.93975 A3 1.95751 0.00001 -0.00011 0.00014 0.00003 1.95754 A4 1.88690 0.00000 0.00002 -0.00002 0.00001 1.88691 A5 1.87477 -0.00001 0.00001 -0.00010 -0.00009 1.87468 A6 1.88515 0.00000 0.00001 0.00004 0.00005 1.88519 A7 2.04593 0.00001 -0.00022 0.00021 -0.00000 2.04592 A8 1.91531 -0.00069 0.00015 -0.00016 -0.00001 1.91530 A9 1.90028 0.00068 -0.00006 0.00010 0.00004 1.90033 A10 1.85259 0.00003 0.00012 -0.00002 0.00009 1.85268 A11 1.88499 -0.00004 0.00002 -0.00010 -0.00009 1.88490 A12 1.85544 -0.00000 0.00001 -0.00006 -0.00004 1.85540 A13 1.96790 -0.00022 -0.00013 0.00013 0.00000 1.96790 A14 1.92507 -0.00003 0.00005 -0.00007 -0.00002 1.92505 A15 1.90179 -0.00000 0.00006 -0.00011 -0.00004 1.90174 A16 1.93172 0.00077 -0.00009 0.00012 0.00003 1.93175 A17 1.87657 -0.00056 0.00008 -0.00016 -0.00008 1.87649 A18 1.85653 0.00002 0.00003 0.00008 0.00012 1.85664 A19 1.90550 0.00000 -0.00001 0.00003 0.00002 1.90553 A20 1.95241 0.00001 -0.00010 0.00017 0.00007 1.95248 A21 1.93480 -0.00000 0.00009 -0.00011 -0.00001 1.93479 A22 1.89105 -0.00001 -0.00002 -0.00001 -0.00003 1.89102 A23 1.89046 -0.00000 0.00000 -0.00002 -0.00002 1.89044 A24 1.88811 -0.00000 0.00004 -0.00006 -0.00003 1.88808 A25 1.94037 0.00001 0.00002 0.00002 0.00004 1.94042 A26 1.90911 -0.00001 -0.00002 -0.00003 -0.00005 1.90906 A27 1.93938 0.00000 -0.00000 0.00001 0.00000 1.93938 A28 1.89035 0.00000 -0.00000 0.00003 0.00002 1.89038 A29 1.89344 -0.00000 -0.00002 -0.00002 -0.00004 1.89340 A30 1.88984 0.00000 0.00003 -0.00002 0.00001 1.88985 D1 3.12138 -0.00035 0.00067 0.00016 0.00083 3.12221 D2 1.00745 0.00017 0.00054 0.00017 0.00071 1.00816 D3 -1.01674 0.00018 0.00048 0.00027 0.00075 -1.01599 D4 -1.07443 -0.00035 0.00074 0.00010 0.00084 -1.07359 D5 3.09482 0.00017 0.00062 0.00010 0.00072 3.09554 D6 1.07064 0.00018 0.00055 0.00020 0.00075 1.07139 D7 1.03787 -0.00035 0.00068 0.00020 0.00089 1.03876 D8 -1.07607 0.00017 0.00056 0.00021 0.00077 -1.07530 D9 -3.10025 0.00018 0.00049 0.00031 0.00080 -3.09945 D10 -1.13446 0.00172 -0.00000 0.00000 -0.00000 -1.13446 D11 2.97942 0.00089 0.00017 -0.00020 -0.00003 2.97940 D12 0.94759 0.00088 0.00007 -0.00020 -0.00013 0.94747 D13 1.01193 0.00084 0.00015 -0.00008 0.00006 1.01199 D14 -1.15738 0.00001 0.00032 -0.00028 0.00004 -1.15734 D15 3.09398 -0.00000 0.00021 -0.00028 -0.00007 3.09392 D16 2.99585 0.00083 0.00022 -0.00020 0.00002 2.99586 D17 0.82654 0.00000 0.00040 -0.00041 -0.00001 0.82653 D18 -1.20528 -0.00001 0.00029 -0.00040 -0.00011 -1.20540 D19 -1.06045 -0.00030 0.00027 0.00021 0.00048 -1.05997 D20 1.03245 -0.00030 0.00017 0.00033 0.00050 1.03295 D21 3.14152 -0.00030 0.00021 0.00029 0.00050 -3.14116 D22 1.10519 0.00009 0.00017 0.00031 0.00048 1.10567 D23 -3.08509 0.00009 0.00007 0.00042 0.00049 -3.08459 D24 -0.97602 0.00009 0.00011 0.00039 0.00050 -0.97552 D25 3.12611 0.00021 0.00021 0.00038 0.00059 3.12670 D26 -1.06417 0.00021 0.00011 0.00050 0.00061 -1.06357 D27 1.04490 0.00021 0.00015 0.00046 0.00061 1.04551 D28 -1.01233 0.00009 0.00034 -0.00008 0.00026 -1.01207 D29 1.07450 0.00009 0.00033 -0.00005 0.00029 1.07478 D30 -3.12312 0.00009 0.00036 -0.00008 0.00028 -3.12284 D31 3.08089 -0.00017 0.00053 -0.00028 0.00025 3.08114 D32 -1.11547 -0.00017 0.00053 -0.00025 0.00028 -1.11519 D33 0.97010 -0.00017 0.00055 -0.00028 0.00027 0.97037 D34 1.04753 0.00008 0.00046 -0.00020 0.00026 1.04780 D35 3.13436 0.00009 0.00046 -0.00017 0.00029 3.13465 D36 -1.06326 0.00008 0.00048 -0.00020 0.00028 -1.06298 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001688 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.688582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5407 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5308 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8623 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0932 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.8441 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1424 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1569 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.1115 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4166 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2231 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.7391 -DE/DX = -0.0007 ! ! A9 A(1,2,12) 108.8783 -DE/DX = 0.0007 ! ! A10 A(3,2,11) 106.1454 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.002 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.3092 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7522 -DE/DX = -0.0002 ! ! A14 A(2,3,13) 110.2983 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.9643 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.6793 -DE/DX = 0.0008 ! ! A17 A(4,3,17) 107.5193 -DE/DX = -0.0006 ! ! A18 A(13,3,17) 106.3712 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.1774 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.865 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8558 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3493 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3155 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1806 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1752 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3841 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.118 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3091 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4861 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2798 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.8421 -DE/DX = -0.0003 ! ! D2 D(8,1,2,11) 57.7224 -DE/DX = 0.0002 ! ! D3 D(8,1,2,12) -58.2547 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.5602 -DE/DX = -0.0003 ! ! D5 D(9,1,2,11) 177.3201 -DE/DX = 0.0002 ! ! D6 D(9,1,2,12) 61.343 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 59.4656 -DE/DX = -0.0003 ! ! D8 D(10,1,2,11) -61.6541 -DE/DX = 0.0002 ! ! D9 D(10,1,2,12) -177.6312 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -64.9998 -DE/DX = 0.0017 ! ! D11 D(1,2,3,13) 170.7083 -DE/DX = 0.0009 ! ! D12 D(1,2,3,17) 54.2932 -DE/DX = 0.0009 ! ! D13 D(11,2,3,4) 57.9791 -DE/DX = 0.0008 ! ! D14 D(11,2,3,13) -66.3128 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) 177.272 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 171.6493 -DE/DX = 0.0008 ! ! D17 D(12,2,3,13) 47.3574 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -69.0577 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -60.7594 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) 59.155 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) -180.0043 -DE/DX = -0.0003 ! ! D22 D(13,3,4,5) 63.323 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) -176.7626 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -55.9219 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) 179.113 -DE/DX = 0.0002 ! ! D26 D(17,3,4,6) -60.9726 -DE/DX = 0.0002 ! ! D27 D(17,3,4,7) 59.8681 -DE/DX = 0.0002 ! ! D28 D(2,3,13,14) -58.0021 -DE/DX = 0.0001 ! ! D29 D(2,3,13,15) 61.5643 -DE/DX = 0.0001 ! ! D30 D(2,3,13,16) -178.9414 -DE/DX = 0.0001 ! ! D31 D(4,3,13,14) 176.5218 -DE/DX = -0.0002 ! ! D32 D(4,3,13,15) -63.9118 -DE/DX = -0.0002 ! ! D33 D(4,3,13,16) 55.5825 -DE/DX = -0.0002 ! ! D34 D(17,3,13,14) 60.0192 -DE/DX = 0.0001 ! ! D35 D(17,3,13,15) 179.5855 -DE/DX = 0.0001 ! ! D36 D(17,3,13,16) -60.9202 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01233921 RMS(Int)= 0.00788010 Iteration 2 RMS(Cart)= 0.00008981 RMS(Int)= 0.00787990 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00787990 Iteration 1 RMS(Cart)= 0.00827450 RMS(Int)= 0.00526958 Iteration 2 RMS(Cart)= 0.00554669 RMS(Int)= 0.00582256 Iteration 3 RMS(Cart)= 0.00371558 RMS(Int)= 0.00669875 Iteration 4 RMS(Cart)= 0.00248787 RMS(Int)= 0.00743557 Iteration 5 RMS(Cart)= 0.00166536 RMS(Int)= 0.00797694 Iteration 6 RMS(Cart)= 0.00111457 RMS(Int)= 0.00835643 Iteration 7 RMS(Cart)= 0.00074585 RMS(Int)= 0.00861699 Iteration 8 RMS(Cart)= 0.00049907 RMS(Int)= 0.00879402 Iteration 9 RMS(Cart)= 0.00033393 RMS(Int)= 0.00891359 Iteration 10 RMS(Cart)= 0.00022342 RMS(Int)= 0.00899407 Iteration 11 RMS(Cart)= 0.00014948 RMS(Int)= 0.00904813 Iteration 12 RMS(Cart)= 0.00010001 RMS(Int)= 0.00908439 Iteration 13 RMS(Cart)= 0.00006691 RMS(Int)= 0.00910869 Iteration 14 RMS(Cart)= 0.00004476 RMS(Int)= 0.00912497 Iteration 15 RMS(Cart)= 0.00002995 RMS(Int)= 0.00913586 Iteration 16 RMS(Cart)= 0.00002004 RMS(Int)= 0.00914316 Iteration 17 RMS(Cart)= 0.00001341 RMS(Int)= 0.00914804 Iteration 18 RMS(Cart)= 0.00000897 RMS(Int)= 0.00915130 Iteration 19 RMS(Cart)= 0.00000600 RMS(Int)= 0.00915349 Iteration 20 RMS(Cart)= 0.00000401 RMS(Int)= 0.00915495 Iteration 21 RMS(Cart)= 0.00000269 RMS(Int)= 0.00915593 Iteration 22 RMS(Cart)= 0.00000180 RMS(Int)= 0.00915658 Iteration 23 RMS(Cart)= 0.00000120 RMS(Int)= 0.00915702 Iteration 24 RMS(Cart)= 0.00000080 RMS(Int)= 0.00915732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832114 0.290756 1.000281 2 6 0 0.439111 -0.551847 0.863423 3 6 0 1.464483 -0.472740 2.010720 4 6 0 1.987660 0.949906 2.217403 5 1 0 2.499605 1.281908 1.305189 6 1 0 1.179417 1.653591 2.433960 7 1 0 2.702168 0.985663 3.044852 8 1 0 -1.454090 0.173586 0.105951 9 1 0 -1.420803 -0.021596 1.866940 10 1 0 -0.610639 1.358508 1.108061 11 1 0 0.965967 -0.218373 -0.042473 12 1 0 0.191481 -1.608886 0.704598 13 6 0 2.583732 -1.493801 1.791430 14 1 0 2.183377 -2.509047 1.716605 15 1 0 3.111023 -1.261295 0.857152 16 1 0 3.308403 -1.466243 2.610440 17 17 0 0.626368 -0.944434 3.605398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531249 0.000000 3 C 2.622646 1.540757 0.000000 4 C 3.141177 2.546865 1.529821 0.000000 5 H 3.489370 2.793465 2.155932 1.097474 0.000000 6 H 2.821172 2.806883 2.186705 1.093311 1.776280 7 H 4.141777 3.499142 2.174451 1.093834 1.776295 8 H 1.095631 2.164307 3.544565 4.111756 4.277645 9 H 1.093260 2.178874 2.923881 3.561497 4.169447 10 H 1.095793 2.193463 2.911081 2.854602 3.117426 11 H 2.140010 1.099741 2.128103 2.741491 2.533591 12 H 2.178030 1.097214 2.148794 3.473075 3.747644 13 C 3.934281 2.519498 1.530808 2.551167 2.819232 14 H 4.176746 2.756994 2.179418 3.500494 3.826305 15 H 4.240009 2.764501 2.159544 2.828716 2.653761 16 H 4.777399 3.481526 2.178705 2.781477 3.148042 17 Cl 3.231022 2.776260 1.862238 2.714437 3.708986 6 7 8 9 10 6 H 0.000000 7 H 1.771466 0.000000 8 H 3.813842 5.154715 0.000000 9 H 3.144664 4.404650 1.772085 0.000000 10 H 2.247083 3.855498 1.766260 1.771144 0.000000 11 H 3.111677 3.741080 2.456081 3.062883 2.509177 12 H 3.822364 4.302560 2.498697 2.543617 3.100260 13 C 3.505856 2.780798 4.682416 4.267246 4.336666 14 H 4.341670 3.774439 4.798113 4.381796 4.809869 15 H 3.835881 3.162596 4.843907 4.805619 4.558189 16 H 3.781150 2.562827 5.625197 5.000519 5.059176 17 Cl 2.903079 2.889366 4.221895 2.839855 3.615304 11 12 13 14 15 11 H 0.000000 12 H 1.758258 0.000000 13 C 2.758094 2.630078 0.000000 14 H 3.134268 2.408755 1.093896 0.000000 15 H 2.549172 2.944115 1.097711 1.776534 0.000000 16 H 3.752618 3.656198 1.093931 1.775406 1.776227 17 Cl 3.734897 3.007534 2.724621 2.905139 3.718436 16 17 16 H 0.000000 17 Cl 2.907841 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9751056 2.3684661 1.9010459 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5979616261 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.19D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.001626 -0.009874 0.016130 Rot= 0.999997 -0.000083 -0.002469 -0.000855 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370868708 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000987682 -0.001695389 0.000992017 2 6 0.000534058 0.001116795 -0.000703145 3 6 -0.002645066 0.002038494 -0.000690684 4 6 0.003374902 -0.001167517 -0.000712473 5 1 0.000330944 0.000453618 -0.000141448 6 1 0.000347893 -0.000913069 0.000049242 7 1 0.000184215 0.000084291 -0.000091026 8 1 -0.000052823 -0.000094930 0.000106498 9 1 -0.000544305 0.000251386 0.000234701 10 1 0.000203562 -0.000604695 -0.000334101 11 1 0.002178351 -0.001731015 -0.000062050 12 1 -0.002507979 0.001026531 0.000156702 13 6 0.001305252 0.003191963 0.000447665 14 1 -0.000367203 0.000372570 0.000100705 15 1 0.000073238 0.000024534 -0.000024013 16 1 0.000095172 -0.000041547 0.000015670 17 17 -0.001522528 -0.002312019 0.000655741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003374902 RMS 0.001168625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004961132 RMS 0.001120507 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 61 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00228 0.00341 0.00447 0.01636 0.03970 Eigenvalues --- 0.04430 0.04973 0.05211 0.05255 0.05353 Eigenvalues --- 0.05475 0.05654 0.06953 0.07841 0.07935 Eigenvalues --- 0.11671 0.12977 0.13223 0.13768 0.14024 Eigenvalues --- 0.14946 0.15266 0.15720 0.16228 0.16600 Eigenvalues --- 0.17905 0.18723 0.19069 0.23869 0.28264 Eigenvalues --- 0.29073 0.31018 0.32607 0.33526 0.33707 Eigenvalues --- 0.33991 0.34005 0.34135 0.34206 0.34388 Eigenvalues --- 0.34606 0.34660 0.34779 0.351481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.61363110D-04 EMin= 2.27636285D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03423095 RMS(Int)= 0.00063588 Iteration 2 RMS(Cart)= 0.00070196 RMS(Int)= 0.00010009 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00010009 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000438 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000486 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000521 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89364 0.00006 0.00000 -0.00028 -0.00028 2.89336 R2 2.07044 -0.00005 0.00000 -0.00004 -0.00004 2.07040 R3 2.06596 0.00041 0.00000 0.00064 0.00064 2.06660 R4 2.07075 -0.00058 0.00000 -0.00071 -0.00071 2.07004 R5 2.91161 0.00058 0.00000 -0.00231 -0.00231 2.90930 R6 2.07821 0.00057 0.00000 0.00076 0.00076 2.07897 R7 2.07343 -0.00045 0.00000 -0.00047 -0.00047 2.07297 R8 2.89094 -0.00011 0.00000 -0.00116 -0.00116 2.88978 R9 2.89281 -0.00163 0.00000 -0.00078 -0.00078 2.89202 R10 3.51912 0.00183 0.00000 0.00425 0.00425 3.52337 R11 2.07392 0.00041 0.00000 0.00048 0.00048 2.07440 R12 2.06606 -0.00084 0.00000 -0.00109 -0.00109 2.06497 R13 2.06705 0.00005 0.00000 0.00003 0.00003 2.06708 R14 2.06716 -0.00022 0.00000 0.00011 0.00011 2.06727 R15 2.07437 0.00006 0.00000 -0.00014 -0.00014 2.07423 R16 2.06723 0.00007 0.00000 -0.00010 -0.00010 2.06713 A1 1.91717 -0.00004 0.00000 0.00006 0.00006 1.91723 A2 1.93978 0.00085 0.00000 0.00021 0.00021 1.93999 A3 1.95755 -0.00064 0.00000 0.00004 0.00004 1.95759 A4 1.88688 -0.00031 0.00000 -0.00101 -0.00101 1.88586 A5 1.87468 0.00015 0.00000 -0.00107 -0.00107 1.87361 A6 1.88521 -0.00003 0.00000 0.00171 0.00170 1.88691 A7 2.04619 0.00059 0.00000 -0.00005 -0.00026 2.04593 A8 1.88019 0.00211 0.00000 0.03018 0.03023 1.91042 A9 1.93445 -0.00249 0.00000 -0.02773 -0.02772 1.90674 A10 1.85354 -0.00167 0.00000 -0.00096 -0.00118 1.85235 A11 1.88330 0.00144 0.00000 0.00050 0.00027 1.88357 A12 1.85564 0.00001 0.00000 -0.00053 -0.00030 1.85535 A13 1.95621 0.00298 0.00000 0.01824 0.01807 1.97427 A14 1.92374 0.00148 0.00000 0.00238 0.00249 1.92623 A15 1.90194 -0.00223 0.00000 -0.00895 -0.00924 1.89271 A16 1.97098 -0.00496 0.00000 -0.03444 -0.03434 1.93664 A17 1.84811 0.00200 0.00000 0.02381 0.02374 1.87185 A18 1.85749 0.00064 0.00000 -0.00069 -0.00050 1.85699 A19 1.90557 0.00071 0.00000 0.00106 0.00106 1.90662 A20 1.95248 -0.00078 0.00000 0.00105 0.00104 1.95352 A21 1.93477 0.00016 0.00000 -0.00164 -0.00164 1.93313 A22 1.89102 0.00010 0.00000 0.00041 0.00041 1.89143 A23 1.89038 -0.00036 0.00000 -0.00061 -0.00061 1.88977 A24 1.88811 0.00017 0.00000 -0.00028 -0.00028 1.88784 A25 1.94041 -0.00075 0.00000 0.00016 0.00016 1.94057 A26 1.90907 0.00014 0.00000 0.00019 0.00019 1.90926 A27 1.93938 0.00023 0.00000 -0.00038 -0.00038 1.93900 A28 1.89038 0.00026 0.00000 0.00028 0.00028 1.89065 A29 1.89340 0.00022 0.00000 -0.00030 -0.00030 1.89310 A30 1.88985 -0.00008 0.00000 0.00007 0.00007 1.88992 D1 3.10423 -0.00017 0.00000 0.04391 0.04391 -3.13504 D2 1.01678 -0.00002 0.00000 0.02185 0.02171 1.03849 D3 -1.00664 0.00010 0.00000 0.02001 0.02015 -0.98649 D4 -1.09161 -0.00005 0.00000 0.04282 0.04282 -1.04879 D5 3.10412 0.00011 0.00000 0.02076 0.02062 3.12474 D6 1.08071 0.00022 0.00000 0.01892 0.01906 1.09976 D7 1.02079 0.00007 0.00000 0.04518 0.04519 1.06597 D8 -1.06667 0.00023 0.00000 0.02313 0.02299 -1.04368 D9 -3.09008 0.00034 0.00000 0.02129 0.02142 -3.06866 D10 -1.04720 -0.00279 0.00000 0.00000 0.00001 -1.04719 D11 3.02481 0.00034 0.00000 0.02974 0.02977 3.05458 D12 0.99249 0.00003 0.00000 0.03444 0.03434 1.02682 D13 1.05433 -0.00097 0.00000 0.03826 0.03826 1.09260 D14 -1.15684 0.00216 0.00000 0.06801 0.06803 -1.08881 D15 3.09402 0.00186 0.00000 0.07270 0.07259 -3.11657 D16 3.03816 -0.00110 0.00000 0.03743 0.03748 3.07564 D17 0.82699 0.00203 0.00000 0.06717 0.06724 0.89423 D18 -1.20533 0.00172 0.00000 0.07187 0.07181 -1.13352 D19 -1.07485 -0.00002 0.00000 0.02648 0.02665 -1.04819 D20 1.01810 0.00009 0.00000 0.02835 0.02853 1.04663 D21 3.12720 -0.00012 0.00000 0.02757 0.02775 -3.12824 D22 1.11056 0.00043 0.00000 0.01696 0.01700 1.12757 D23 -3.07968 0.00053 0.00000 0.01883 0.01888 -3.06080 D24 -0.97058 0.00033 0.00000 0.01805 0.01810 -0.95248 D25 3.13656 -0.00018 0.00000 0.01261 0.01238 -3.13424 D26 -1.05368 -0.00008 0.00000 0.01448 0.01426 -1.03942 D27 1.05542 -0.00028 0.00000 0.01370 0.01348 1.06890 D28 -1.00777 0.00094 0.00000 0.01354 0.01363 -0.99414 D29 1.07908 0.00089 0.00000 0.01411 0.01419 1.09327 D30 -3.11854 0.00102 0.00000 0.01408 0.01416 -3.10438 D31 3.07253 -0.00039 0.00000 0.01381 0.01382 3.08635 D32 -1.12380 -0.00045 0.00000 0.01437 0.01438 -1.10942 D33 0.96176 -0.00031 0.00000 0.01434 0.01435 0.97611 D34 1.05213 -0.00057 0.00000 0.00376 0.00367 1.05579 D35 3.13898 -0.00062 0.00000 0.00432 0.00423 -3.13998 D36 -1.05865 -0.00049 0.00000 0.00429 0.00420 -1.05445 Item Value Threshold Converged? Maximum Force 0.003700 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.125236 0.001800 NO RMS Displacement 0.034223 0.001200 NO Predicted change in Energy=-5.006864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836186 0.296520 0.988675 2 6 0 0.430212 -0.554875 0.863677 3 6 0 1.451289 -0.471314 2.012846 4 6 0 1.997788 0.940460 2.228950 5 1 0 2.498358 1.278824 1.312467 6 1 0 1.204923 1.652320 2.471216 7 1 0 2.727979 0.953125 3.043301 8 1 0 -1.477120 0.140600 0.113885 9 1 0 -1.407946 0.024835 1.880436 10 1 0 -0.610740 1.367170 1.041789 11 1 0 0.973963 -0.271075 -0.049616 12 1 0 0.147493 -1.607451 0.739221 13 6 0 2.588731 -1.470270 1.788308 14 1 0 2.205434 -2.490039 1.688869 15 1 0 3.124342 -1.211403 0.865858 16 1 0 3.302096 -1.447535 2.617260 17 17 0 0.604529 -0.984236 3.592787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531098 0.000000 3 C 2.621267 1.539536 0.000000 4 C 3.159803 2.560721 1.529205 0.000000 5 H 3.491267 2.800194 2.156355 1.097725 0.000000 6 H 2.863958 2.838322 2.186463 1.092736 1.776280 7 H 4.166041 3.507785 2.172740 1.093850 1.776117 8 H 1.095611 2.164206 3.543455 4.145872 4.305412 9 H 1.093599 2.179148 2.904982 3.543847 4.141773 10 H 1.095417 2.193071 2.928300 2.897559 3.122108 11 H 2.162603 1.100141 2.126425 2.776309 2.565392 12 H 2.157535 1.096967 2.147746 3.483495 3.766399 13 C 3.935863 2.520337 1.530393 2.520912 2.791435 14 H 4.184093 2.752675 2.179208 3.478955 3.798923 15 H 4.239658 2.772972 2.159264 2.785258 2.606252 16 H 4.776965 3.481323 2.178028 2.748549 3.127541 17 Cl 3.239969 2.768173 1.864485 2.739648 3.729327 6 7 8 9 10 6 H 0.000000 7 H 1.770834 0.000000 8 H 3.877585 5.188886 0.000000 9 H 3.134456 4.395436 1.771691 0.000000 10 H 2.328348 3.914656 1.765246 1.772210 0.000000 11 H 3.179211 3.760501 2.490786 3.079960 2.527112 12 H 3.839802 4.303980 2.467002 2.527078 3.084613 13 C 3.483081 2.732625 4.682920 4.268167 4.341079 14 H 4.332693 3.736699 4.791873 4.406564 4.819503 15 H 3.802927 3.095730 4.854568 4.806172 4.542117 16 H 3.745472 2.504853 5.624052 4.989516 5.070991 17 Cl 2.927425 2.926489 4.207289 2.828502 3.676082 11 12 13 14 15 11 H 0.000000 12 H 1.758186 0.000000 13 C 2.724612 2.660648 0.000000 14 H 3.076142 2.432265 1.093954 0.000000 15 H 2.519214 3.005748 1.097637 1.776697 0.000000 16 H 3.730480 3.674795 1.093877 1.775215 1.776166 17 Cl 3.729903 2.956370 2.725698 2.907790 3.719840 16 17 16 H 0.000000 17 Cl 2.905712 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9641963 2.3717252 1.8907706 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3649678429 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.006485 0.020472 -0.007719 Rot= 0.999982 -0.005287 0.002686 -0.001237 Ang= -0.69 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371357766 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000517778 0.000682773 -0.000418327 2 6 -0.000819709 -0.000988596 0.000597372 3 6 0.001077203 0.000041229 -0.000969334 4 6 -0.000594419 0.000150576 0.000560448 5 1 -0.000026778 -0.000007829 0.000006786 6 1 -0.000140186 -0.000006767 -0.000042223 7 1 0.000015799 0.000021314 -0.000010810 8 1 -0.000009942 -0.000056162 0.000047787 9 1 -0.000025035 0.000040141 0.000050488 10 1 0.000099817 0.000031070 0.000063955 11 1 0.000009832 -0.000070136 -0.000005109 12 1 -0.000115839 0.000090762 -0.000020990 13 6 0.000032008 0.000091347 0.000068064 14 1 -0.000013900 0.000025984 -0.000029345 15 1 0.000019110 0.000016134 -0.000009178 16 1 -0.000007161 -0.000013678 0.000006831 17 17 -0.000018576 -0.000048163 0.000103584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077203 RMS 0.000337606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857104 RMS 0.000188683 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 61 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.89D-04 DEPred=-5.01D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.2810D+00 6.1405D-01 Trust test= 9.77D-01 RLast= 2.05D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00342 0.00447 0.01643 0.03969 Eigenvalues --- 0.04455 0.04971 0.05209 0.05255 0.05354 Eigenvalues --- 0.05480 0.05654 0.06955 0.07870 0.07929 Eigenvalues --- 0.11608 0.12970 0.13220 0.13784 0.14012 Eigenvalues --- 0.14968 0.15367 0.15725 0.16176 0.16535 Eigenvalues --- 0.17904 0.18687 0.19190 0.23798 0.28248 Eigenvalues --- 0.29089 0.31048 0.32620 0.33518 0.33709 Eigenvalues --- 0.33994 0.34006 0.34134 0.34213 0.34383 Eigenvalues --- 0.34601 0.34660 0.34796 0.351841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.15607300D-06 EMin= 2.31104747D-03 Quartic linear search produced a step of 0.01780. Iteration 1 RMS(Cart)= 0.00339543 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89336 -0.00011 -0.00001 -0.00011 -0.00012 2.89324 R2 2.07040 -0.00002 -0.00000 -0.00009 -0.00009 2.07032 R3 2.06660 0.00004 0.00001 0.00006 0.00007 2.06667 R4 2.07004 0.00005 -0.00001 0.00017 0.00016 2.07019 R5 2.90930 0.00001 -0.00004 0.00040 0.00035 2.90966 R6 2.07897 -0.00001 0.00001 -0.00019 -0.00018 2.07879 R7 2.07297 -0.00006 -0.00001 -0.00011 -0.00011 2.07285 R8 2.88978 -0.00005 -0.00002 0.00011 0.00009 2.88987 R9 2.89202 -0.00006 -0.00001 -0.00019 -0.00020 2.89182 R10 3.52337 0.00011 0.00008 -0.00010 -0.00002 3.52334 R11 2.07440 -0.00002 0.00001 -0.00011 -0.00010 2.07430 R12 2.06497 0.00009 -0.00002 0.00028 0.00026 2.06523 R13 2.06708 0.00000 0.00000 -0.00001 -0.00001 2.06707 R14 2.06727 -0.00002 0.00000 0.00002 0.00002 2.06729 R15 2.07423 0.00002 -0.00000 0.00005 0.00005 2.07428 R16 2.06713 0.00000 -0.00000 -0.00003 -0.00003 2.06709 A1 1.91723 0.00001 0.00000 0.00057 0.00057 1.91780 A2 1.93999 0.00006 0.00000 -0.00004 -0.00003 1.93996 A3 1.95759 -0.00013 0.00000 -0.00075 -0.00075 1.95685 A4 1.88586 -0.00002 -0.00002 -0.00009 -0.00010 1.88576 A5 1.87361 0.00009 -0.00002 0.00069 0.00067 1.87428 A6 1.88691 0.00000 0.00003 -0.00036 -0.00033 1.88659 A7 2.04593 -0.00052 -0.00000 -0.00251 -0.00252 2.04341 A8 1.91042 -0.00017 0.00054 0.00108 0.00162 1.91204 A9 1.90674 0.00040 -0.00049 -0.00043 -0.00092 1.90581 A10 1.85235 0.00017 -0.00002 0.00095 0.00092 1.85328 A11 1.88357 0.00023 0.00000 0.00090 0.00090 1.88447 A12 1.85535 -0.00008 -0.00001 0.00028 0.00028 1.85562 A13 1.97427 -0.00033 0.00032 -0.00198 -0.00166 1.97261 A14 1.92623 0.00016 0.00004 0.00066 0.00070 1.92693 A15 1.89271 0.00004 -0.00016 0.00100 0.00083 1.89353 A16 1.93664 0.00039 -0.00061 -0.00006 -0.00067 1.93597 A17 1.87185 -0.00021 0.00042 0.00057 0.00099 1.87284 A18 1.85699 -0.00005 -0.00001 -0.00004 -0.00004 1.85695 A19 1.90662 -0.00000 0.00002 -0.00031 -0.00030 1.90633 A20 1.95352 -0.00016 0.00002 -0.00102 -0.00101 1.95252 A21 1.93313 0.00008 -0.00003 0.00091 0.00088 1.93401 A22 1.89143 0.00004 0.00001 -0.00022 -0.00021 1.89122 A23 1.88977 -0.00001 -0.00001 0.00020 0.00019 1.88996 A24 1.88784 0.00006 -0.00000 0.00047 0.00046 1.88830 A25 1.94057 -0.00003 0.00000 -0.00006 -0.00005 1.94051 A26 1.90926 -0.00000 0.00000 -0.00008 -0.00007 1.90918 A27 1.93900 0.00001 -0.00001 0.00010 0.00009 1.93910 A28 1.89065 0.00001 0.00000 -0.00012 -0.00011 1.89054 A29 1.89310 0.00001 -0.00001 0.00007 0.00007 1.89317 A30 1.88992 -0.00000 0.00000 0.00008 0.00008 1.89000 D1 -3.13504 -0.00017 0.00078 0.00467 0.00546 -3.12959 D2 1.03849 0.00012 0.00039 0.00434 0.00473 1.04322 D3 -0.98649 0.00009 0.00036 0.00364 0.00400 -0.98249 D4 -1.04879 -0.00015 0.00076 0.00491 0.00568 -1.04311 D5 3.12474 0.00014 0.00037 0.00458 0.00495 3.12969 D6 1.09976 0.00011 0.00034 0.00388 0.00422 1.10399 D7 1.06597 -0.00020 0.00080 0.00391 0.00471 1.07068 D8 -1.04368 0.00009 0.00041 0.00357 0.00398 -1.03970 D9 -3.06866 0.00006 0.00038 0.00287 0.00326 -3.06540 D10 -1.04719 0.00086 0.00000 0.00000 -0.00000 -1.04719 D11 3.05458 0.00046 0.00053 0.00106 0.00159 3.05617 D12 1.02682 0.00042 0.00061 0.00016 0.00077 1.02759 D13 1.09260 0.00042 0.00068 0.00048 0.00116 1.09376 D14 -1.08881 0.00002 0.00121 0.00154 0.00275 -1.08606 D15 -3.11657 -0.00002 0.00129 0.00064 0.00193 -3.11464 D16 3.07564 0.00051 0.00067 0.00166 0.00233 3.07797 D17 0.89423 0.00012 0.00120 0.00272 0.00392 0.89816 D18 -1.13352 0.00007 0.00128 0.00183 0.00310 -1.13042 D19 -1.04819 -0.00016 0.00047 0.00033 0.00080 -1.04739 D20 1.04663 -0.00022 0.00051 -0.00080 -0.00029 1.04633 D21 -3.12824 -0.00019 0.00049 -0.00028 0.00022 -3.12802 D22 1.12757 0.00010 0.00030 -0.00036 -0.00005 1.12751 D23 -3.06080 0.00005 0.00034 -0.00149 -0.00115 -3.06195 D24 -0.95248 0.00007 0.00032 -0.00096 -0.00064 -0.95312 D25 -3.13424 0.00013 0.00022 -0.00010 0.00011 -3.13413 D26 -1.03942 0.00008 0.00025 -0.00124 -0.00099 -1.04041 D27 1.06890 0.00010 0.00024 -0.00071 -0.00047 1.06843 D28 -0.99414 -0.00002 0.00024 0.00316 0.00340 -0.99074 D29 1.09327 -0.00003 0.00025 0.00292 0.00318 1.09645 D30 -3.10438 -0.00003 0.00025 0.00303 0.00329 -3.10110 D31 3.08635 0.00000 0.00025 0.00529 0.00554 3.09189 D32 -1.10942 -0.00001 0.00026 0.00506 0.00531 -1.10410 D33 0.97611 0.00000 0.00026 0.00517 0.00542 0.98154 D34 1.05579 0.00008 0.00007 0.00467 0.00473 1.06052 D35 -3.13998 0.00007 0.00008 0.00443 0.00450 -3.13547 D36 -1.05445 0.00007 0.00007 0.00454 0.00461 -1.04983 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.009627 0.001800 NO RMS Displacement 0.003396 0.001200 NO Predicted change in Energy=-2.717001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834401 0.297598 0.989701 2 6 0 0.430529 -0.555521 0.862387 3 6 0 1.450564 -0.472645 2.012782 4 6 0 1.995925 0.939764 2.227946 5 1 0 2.496108 1.277631 1.311134 6 1 0 1.201504 1.650634 2.468629 7 1 0 2.725800 0.954623 3.042538 8 1 0 -1.479299 0.140109 0.118168 9 1 0 -1.402851 0.029388 1.884669 10 1 0 -0.606729 1.368027 1.039351 11 1 0 0.974745 -0.272993 -0.050909 12 1 0 0.145153 -1.607350 0.738202 13 6 0 2.589425 -1.469973 1.788928 14 1 0 2.207133 -2.489634 1.684519 15 1 0 3.128051 -1.207581 0.869202 16 1 0 3.299840 -1.449657 2.620447 17 17 0 0.603652 -0.986764 3.592236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531035 0.000000 3 C 2.619358 1.539724 0.000000 4 C 3.155373 2.559511 1.529253 0.000000 5 H 3.486556 2.797934 2.156140 1.097671 0.000000 6 H 2.857070 2.835760 2.185897 1.092873 1.776212 7 H 4.161833 3.507400 2.173411 1.093845 1.776190 8 H 1.095566 2.164533 3.542474 4.143403 4.303601 9 H 1.093636 2.179097 2.900074 3.535295 4.133877 10 H 1.095500 2.192546 2.927132 2.893092 3.116029 11 H 2.163666 1.100047 2.127225 2.776107 2.564009 12 H 2.156757 1.096907 2.148536 3.483172 3.765416 13 C 3.935181 2.521018 1.530286 2.520281 2.790399 14 H 4.183582 2.751911 2.179081 3.478605 3.796736 15 H 4.240414 2.775221 2.159136 2.781903 2.602101 16 H 4.775372 3.481838 2.177987 2.750197 3.130237 17 Cl 3.238946 2.769119 1.864472 2.740661 3.729920 6 7 8 9 10 6 H 0.000000 7 H 1.771237 0.000000 8 H 3.872086 5.186349 0.000000 9 H 3.122838 4.386625 1.771617 0.000000 10 H 2.322156 3.910167 1.765711 1.772097 0.000000 11 H 3.178024 3.760671 2.494307 3.080724 2.526396 12 H 3.837280 4.305044 2.465136 2.527768 3.083648 13 C 3.482314 2.732911 4.683835 4.265620 4.339529 14 H 4.332198 3.738466 4.791532 4.406531 4.818258 15 H 3.799888 3.091976 4.858805 4.805241 4.539966 16 H 3.746714 2.507637 5.623959 4.984400 5.069565 17 Cl 2.928445 2.928252 4.204483 2.823899 3.677946 11 12 13 14 15 11 H 0.000000 12 H 1.758246 0.000000 13 C 2.724877 2.664087 0.000000 14 H 3.073107 2.434277 1.093963 0.000000 15 H 2.521267 3.012417 1.097663 1.776652 0.000000 16 H 3.731856 3.676923 1.093858 1.775253 1.776223 17 Cl 3.730910 2.956494 2.725565 2.910181 3.719713 16 17 16 H 0.000000 17 Cl 2.903115 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9648045 2.3730275 1.8910610 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3911405660 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000545 0.000472 -0.000427 Rot= 1.000000 -0.000275 0.000132 -0.000060 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371360454 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518871 0.000854419 -0.000536456 2 6 -0.001049849 -0.001144338 0.001014784 3 6 0.001346859 0.000091265 -0.001188266 4 6 -0.000812224 0.000217117 0.000700043 5 1 -0.000002138 -0.000004173 -0.000003188 6 1 0.000009640 -0.000002531 0.000004801 7 1 -0.000000795 -0.000006755 -0.000002007 8 1 -0.000003609 -0.000007003 0.000008409 9 1 -0.000003222 -0.000002881 0.000009336 10 1 -0.000007594 -0.000006179 -0.000000872 11 1 -0.000009731 0.000004897 0.000000579 12 1 0.000007315 0.000002714 -0.000003200 13 6 -0.000005499 -0.000013398 0.000001399 14 1 -0.000000605 0.000001451 -0.000002018 15 1 0.000005393 0.000000830 0.000000819 16 1 0.000004718 0.000002727 -0.000001173 17 17 0.000002469 0.000011839 -0.000002990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346859 RMS 0.000423823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945735 RMS 0.000181602 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 61 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.69D-06 DEPred=-2.72D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 1.2810D+00 6.3422D-02 Trust test= 9.89D-01 RLast= 2.11D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00218 0.00342 0.00452 0.01668 0.03984 Eigenvalues --- 0.04455 0.04975 0.05210 0.05283 0.05346 Eigenvalues --- 0.05479 0.05657 0.06940 0.07866 0.07920 Eigenvalues --- 0.11661 0.12971 0.13220 0.13785 0.14034 Eigenvalues --- 0.14968 0.15419 0.15716 0.16357 0.16598 Eigenvalues --- 0.17906 0.18707 0.19332 0.23809 0.28244 Eigenvalues --- 0.29079 0.31055 0.32757 0.33505 0.33704 Eigenvalues --- 0.33997 0.34009 0.34133 0.34209 0.34379 Eigenvalues --- 0.34587 0.34664 0.34806 0.352961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.08432245D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12829 -0.12829 Iteration 1 RMS(Cart)= 0.00052006 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89324 0.00001 -0.00002 0.00003 0.00001 2.89325 R2 2.07032 -0.00000 -0.00001 0.00000 -0.00001 2.07031 R3 2.06667 0.00001 0.00001 0.00002 0.00003 2.06670 R4 2.07019 -0.00001 0.00002 -0.00003 -0.00001 2.07018 R5 2.90966 0.00001 0.00005 0.00001 0.00005 2.90971 R6 2.07879 -0.00000 -0.00002 0.00001 -0.00001 2.07878 R7 2.07285 -0.00000 -0.00001 -0.00000 -0.00002 2.07284 R8 2.88987 -0.00000 0.00001 -0.00001 0.00000 2.88987 R9 2.89182 0.00001 -0.00003 0.00004 0.00001 2.89183 R10 3.52334 -0.00001 -0.00000 -0.00002 -0.00002 3.52332 R11 2.07430 0.00000 -0.00001 0.00002 0.00000 2.07430 R12 2.06523 -0.00001 0.00003 -0.00005 -0.00002 2.06521 R13 2.06707 -0.00000 -0.00000 0.00000 -0.00000 2.06707 R14 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 R15 2.07428 0.00000 0.00001 -0.00000 0.00001 2.07429 R16 2.06709 0.00000 -0.00000 0.00001 0.00000 2.06710 A1 1.91780 0.00000 0.00007 -0.00009 -0.00001 1.91779 A2 1.93996 -0.00001 -0.00000 -0.00003 -0.00003 1.93992 A3 1.95685 0.00001 -0.00010 0.00016 0.00006 1.95690 A4 1.88576 -0.00000 -0.00001 -0.00004 -0.00005 1.88571 A5 1.87428 -0.00000 0.00009 -0.00006 0.00003 1.87431 A6 1.88659 -0.00000 -0.00004 0.00005 0.00001 1.88659 A7 2.04341 0.00002 -0.00032 0.00038 0.00006 2.04347 A8 1.91204 -0.00039 0.00021 -0.00030 -0.00009 1.91195 A9 1.90581 0.00037 -0.00012 0.00013 0.00002 1.90583 A10 1.85328 0.00002 0.00012 -0.00003 0.00009 1.85336 A11 1.88447 -0.00003 0.00011 -0.00017 -0.00006 1.88441 A12 1.85562 0.00000 0.00004 -0.00005 -0.00001 1.85561 A13 1.97261 -0.00011 -0.00021 0.00024 0.00002 1.97263 A14 1.92693 -0.00002 0.00009 -0.00010 -0.00001 1.92692 A15 1.89353 0.00000 0.00011 -0.00008 0.00003 1.89356 A16 1.93597 0.00042 -0.00009 0.00015 0.00006 1.93604 A17 1.87284 -0.00032 0.00013 -0.00026 -0.00014 1.87271 A18 1.85695 0.00001 -0.00001 0.00003 0.00003 1.85697 A19 1.90633 -0.00001 -0.00004 0.00002 -0.00002 1.90631 A20 1.95252 0.00001 -0.00013 0.00017 0.00004 1.95256 A21 1.93401 -0.00001 0.00011 -0.00018 -0.00007 1.93394 A22 1.89122 0.00000 -0.00003 0.00006 0.00003 1.89125 A23 1.88996 0.00001 0.00002 -0.00001 0.00001 1.88997 A24 1.88830 -0.00000 0.00006 -0.00006 0.00000 1.88830 A25 1.94051 -0.00000 -0.00001 0.00001 0.00000 1.94052 A26 1.90918 0.00000 -0.00001 0.00002 0.00001 1.90919 A27 1.93910 0.00000 0.00001 -0.00002 -0.00000 1.93909 A28 1.89054 -0.00000 -0.00001 0.00003 0.00001 1.89055 A29 1.89317 0.00000 0.00001 0.00002 0.00002 1.89320 A30 1.89000 -0.00000 0.00001 -0.00005 -0.00004 1.88996 D1 -3.12959 -0.00018 0.00070 0.00060 0.00130 -3.12829 D2 1.04322 0.00010 0.00061 0.00061 0.00122 1.04443 D3 -0.98249 0.00011 0.00051 0.00076 0.00128 -0.98121 D4 -1.04311 -0.00019 0.00073 0.00048 0.00121 -1.04191 D5 3.12969 0.00009 0.00063 0.00049 0.00112 3.13082 D6 1.10399 0.00010 0.00054 0.00064 0.00118 1.10517 D7 1.07068 -0.00019 0.00060 0.00063 0.00123 1.07192 D8 -1.03970 0.00009 0.00051 0.00064 0.00115 -1.03854 D9 -3.06540 0.00010 0.00042 0.00079 0.00121 -3.06419 D10 -1.04719 0.00095 -0.00000 0.00000 -0.00000 -1.04720 D11 3.05617 0.00049 0.00020 -0.00030 -0.00009 3.05608 D12 1.02759 0.00048 0.00010 -0.00023 -0.00014 1.02746 D13 1.09376 0.00046 0.00015 -0.00016 -0.00001 1.09374 D14 -1.08606 0.00000 0.00035 -0.00046 -0.00011 -1.08617 D15 -3.11464 -0.00000 0.00025 -0.00040 -0.00015 -3.11479 D16 3.07797 0.00046 0.00030 -0.00031 -0.00002 3.07796 D17 0.89816 -0.00000 0.00050 -0.00061 -0.00011 0.89805 D18 -1.13042 -0.00000 0.00040 -0.00055 -0.00015 -1.13057 D19 -1.04739 -0.00016 0.00010 0.00049 0.00059 -1.04680 D20 1.04633 -0.00016 -0.00004 0.00069 0.00065 1.04698 D21 -3.12802 -0.00016 0.00003 0.00060 0.00063 -3.12739 D22 1.12751 0.00005 -0.00001 0.00065 0.00064 1.12816 D23 -3.06195 0.00006 -0.00015 0.00085 0.00070 -3.06125 D24 -0.95312 0.00006 -0.00008 0.00076 0.00068 -0.95243 D25 -3.13413 0.00011 0.00001 0.00062 0.00063 -3.13349 D26 -1.04041 0.00011 -0.00013 0.00082 0.00069 -1.03972 D27 1.06843 0.00011 -0.00006 0.00073 0.00067 1.06910 D28 -0.99074 0.00005 0.00044 -0.00012 0.00031 -0.99043 D29 1.09645 0.00005 0.00041 -0.00007 0.00033 1.09678 D30 -3.10110 0.00005 0.00042 -0.00014 0.00028 -3.10081 D31 3.09189 -0.00010 0.00071 -0.00047 0.00024 3.09213 D32 -1.10410 -0.00010 0.00068 -0.00042 0.00026 -1.10384 D33 0.98154 -0.00010 0.00070 -0.00048 0.00021 0.98175 D34 1.06052 0.00005 0.00061 -0.00025 0.00035 1.06088 D35 -3.13547 0.00005 0.00058 -0.00020 0.00037 -3.13510 D36 -1.04983 0.00005 0.00059 -0.00027 0.00032 -1.04951 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002472 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-2.746086D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834398 0.297619 0.989549 2 6 0 0.430591 -0.555436 0.862303 3 6 0 1.450582 -0.472637 2.012779 4 6 0 1.995923 0.939754 2.228122 5 1 0 2.495624 1.277937 1.311161 6 1 0 1.201601 1.650491 2.469475 7 1 0 2.726214 0.954337 3.042345 8 1 0 -1.479807 0.139140 0.118579 9 1 0 -1.402276 0.030134 1.885114 10 1 0 -0.606923 1.368136 1.038043 11 1 0 0.974764 -0.272817 -0.050984 12 1 0 0.145296 -1.607269 0.738048 13 6 0 2.589402 -1.470025 1.788947 14 1 0 2.207037 -2.489619 1.684173 15 1 0 3.128308 -1.207439 0.869437 16 1 0 3.299625 -1.449974 2.620639 17 17 0 0.603584 -0.986674 3.592201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531043 0.000000 3 C 2.619434 1.539751 0.000000 4 C 3.155491 2.559555 1.529254 0.000000 5 H 3.486188 2.797695 2.156129 1.097673 0.000000 6 H 2.857575 2.836119 2.185918 1.092862 1.776228 7 H 4.162116 3.507404 2.173361 1.093844 1.776200 8 H 1.095562 2.164528 3.542520 4.143894 4.303855 9 H 1.093650 2.179090 2.899634 3.534518 4.132803 10 H 1.095492 2.192590 2.927779 2.893892 3.115852 11 H 2.163602 1.100041 2.127310 2.776223 2.563843 12 H 2.156769 1.096898 2.148511 3.483169 3.765225 13 C 3.935227 2.521034 1.530292 2.520342 2.790765 14 H 4.183483 2.751781 2.179087 3.478656 3.796960 15 H 4.240597 2.775398 2.159150 2.781862 2.602404 16 H 4.775426 3.481854 2.177990 2.750365 3.130919 17 Cl 3.238981 2.769158 1.864461 2.740519 3.729802 6 7 8 9 10 6 H 0.000000 7 H 1.771230 0.000000 8 H 3.873091 5.186864 0.000000 9 H 3.122052 4.386087 1.771592 0.000000 10 H 2.323678 3.911299 1.765721 1.772108 0.000000 11 H 3.178565 3.760607 2.494670 3.080677 2.525953 12 H 3.837527 4.304967 2.464680 2.528206 3.083645 13 C 3.482346 2.732628 4.683803 4.265351 4.339990 14 H 4.332218 3.738316 4.791063 4.406435 4.818520 15 H 3.800011 3.091356 4.859196 4.805140 4.540261 16 H 3.746658 2.507459 5.623928 4.983933 5.070254 17 Cl 2.927930 2.928382 4.204049 2.823387 3.678883 11 12 13 14 15 11 H 0.000000 12 H 1.758224 0.000000 13 C 2.725016 2.663997 0.000000 14 H 3.073025 2.434024 1.093962 0.000000 15 H 2.521595 3.012555 1.097666 1.776660 0.000000 16 H 3.732057 3.676776 1.093860 1.775269 1.776199 17 Cl 3.730973 2.956578 2.725588 2.910409 3.719733 16 17 16 H 0.000000 17 Cl 2.902967 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9648205 2.3729524 1.8910535 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3900829584 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000110 0.000066 -0.000086 Rot= 1.000000 0.000002 0.000015 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371360477 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511991 0.000840561 -0.000516680 2 6 -0.001050277 -0.001139374 0.001019696 3 6 0.001331836 0.000104551 -0.001194018 4 6 -0.000794649 0.000205769 0.000685731 5 1 0.000000207 -0.000000792 0.000000111 6 1 -0.000000385 -0.000000669 -0.000001027 7 1 -0.000000521 -0.000000367 0.000000227 8 1 -0.000000921 -0.000001664 0.000002949 9 1 -0.000002133 -0.000000947 0.000001771 10 1 0.000000647 -0.000001785 0.000002880 11 1 0.000001988 -0.000000066 0.000001456 12 1 0.000000943 -0.000001747 -0.000001050 13 6 -0.000001416 -0.000001970 0.000001806 14 1 -0.000000126 0.000001150 -0.000000231 15 1 0.000000885 -0.000000207 -0.000001046 16 1 0.000002145 0.000001552 -0.000001075 17 17 -0.000000215 -0.000003995 -0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331836 RMS 0.000420811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943079 RMS 0.000181023 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 61 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-08 DEPred=-2.75D-08 R= 8.17D-01 Trust test= 8.17D-01 RLast= 4.25D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00239 0.00357 0.00453 0.01651 0.04010 Eigenvalues --- 0.04454 0.04973 0.05186 0.05261 0.05307 Eigenvalues --- 0.05481 0.05653 0.07063 0.07865 0.07941 Eigenvalues --- 0.11704 0.12974 0.13216 0.13796 0.14000 Eigenvalues --- 0.14964 0.15431 0.15671 0.16281 0.16735 Eigenvalues --- 0.17906 0.18760 0.19578 0.23803 0.28387 Eigenvalues --- 0.29031 0.31056 0.33079 0.33477 0.33694 Eigenvalues --- 0.33982 0.34011 0.34128 0.34202 0.34362 Eigenvalues --- 0.34557 0.34664 0.34829 0.353621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.90437685D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87448 0.12016 0.00536 Iteration 1 RMS(Cart)= 0.00009199 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 0.00000 -0.00000 0.00001 0.00001 2.89326 R2 2.07031 -0.00000 0.00000 -0.00001 -0.00000 2.07031 R3 2.06670 0.00000 -0.00000 0.00001 0.00001 2.06671 R4 2.07018 -0.00000 0.00000 -0.00001 -0.00001 2.07018 R5 2.90971 -0.00001 -0.00001 -0.00002 -0.00002 2.90968 R6 2.07878 0.00000 0.00000 -0.00000 0.00000 2.07878 R7 2.07284 0.00000 0.00000 -0.00000 0.00000 2.07284 R8 2.88987 0.00000 -0.00000 0.00000 -0.00000 2.88987 R9 2.89183 0.00000 -0.00000 0.00000 0.00000 2.89184 R10 3.52332 0.00000 0.00000 0.00000 0.00001 3.52333 R11 2.07430 -0.00000 -0.00000 -0.00000 -0.00000 2.07430 R12 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R13 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 R14 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 R15 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 R16 2.06710 0.00000 -0.00000 0.00000 0.00000 2.06710 A1 1.91779 0.00000 -0.00000 0.00001 0.00001 1.91780 A2 1.93992 0.00000 0.00000 -0.00001 -0.00000 1.93992 A3 1.95690 -0.00000 -0.00000 -0.00000 -0.00001 1.95690 A4 1.88571 -0.00000 0.00001 -0.00002 -0.00001 1.88569 A5 1.87431 0.00000 -0.00001 0.00003 0.00002 1.87433 A6 1.88659 -0.00000 0.00000 -0.00001 -0.00001 1.88658 A7 2.04347 0.00000 0.00001 -0.00002 -0.00002 2.04345 A8 1.91195 -0.00038 0.00000 0.00000 0.00000 1.91196 A9 1.90583 0.00037 0.00000 0.00002 0.00002 1.90585 A10 1.85336 0.00001 -0.00002 -0.00001 -0.00003 1.85333 A11 1.88441 -0.00001 0.00000 0.00002 0.00002 1.88443 A12 1.85561 -0.00000 0.00000 -0.00000 -0.00000 1.85561 A13 1.97263 -0.00013 0.00001 -0.00001 -0.00000 1.97263 A14 1.92692 -0.00001 -0.00000 0.00001 0.00000 1.92692 A15 1.89356 0.00000 -0.00001 -0.00001 -0.00001 1.89355 A16 1.93604 0.00042 -0.00000 0.00001 0.00001 1.93604 A17 1.87271 -0.00030 0.00001 0.00001 0.00003 1.87274 A18 1.85697 0.00000 -0.00000 -0.00002 -0.00002 1.85695 A19 1.90631 -0.00000 0.00000 -0.00001 -0.00001 1.90630 A20 1.95256 -0.00000 0.00000 0.00000 0.00000 1.95256 A21 1.93394 -0.00000 0.00000 -0.00001 -0.00001 1.93393 A22 1.89125 0.00000 -0.00000 0.00001 0.00001 1.89126 A23 1.88997 0.00000 -0.00000 0.00000 0.00000 1.88997 A24 1.88830 0.00000 -0.00000 0.00001 0.00000 1.88830 A25 1.94052 -0.00000 -0.00000 -0.00001 -0.00001 1.94051 A26 1.90919 0.00000 -0.00000 0.00001 0.00001 1.90920 A27 1.93909 0.00000 0.00000 0.00001 0.00001 1.93910 A28 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89055 A29 1.89320 0.00000 -0.00000 0.00001 0.00001 1.89320 A30 1.88996 -0.00000 0.00001 -0.00001 -0.00001 1.88995 D1 -3.12829 -0.00019 -0.00019 0.00005 -0.00014 -3.12843 D2 1.04443 0.00010 -0.00018 0.00008 -0.00010 1.04434 D3 -0.98121 0.00010 -0.00018 0.00008 -0.00011 -0.98132 D4 -1.04191 -0.00020 -0.00018 0.00003 -0.00015 -1.04206 D5 3.13082 0.00010 -0.00017 0.00006 -0.00011 3.13071 D6 1.10517 0.00010 -0.00017 0.00006 -0.00012 1.10506 D7 1.07192 -0.00020 -0.00018 0.00001 -0.00017 1.07174 D8 -1.03854 0.00010 -0.00017 0.00004 -0.00013 -1.03867 D9 -3.06419 0.00010 -0.00017 0.00003 -0.00014 -3.06432 D10 -1.04720 0.00094 0.00000 0.00000 -0.00000 -1.04720 D11 3.05608 0.00049 0.00000 -0.00001 -0.00001 3.05607 D12 1.02746 0.00049 0.00001 0.00001 0.00002 1.02748 D13 1.09374 0.00046 -0.00000 -0.00002 -0.00003 1.09371 D14 -1.08617 0.00000 -0.00000 -0.00004 -0.00004 -1.08621 D15 -3.11479 0.00000 0.00001 -0.00002 -0.00001 -3.11480 D16 3.07796 0.00046 -0.00001 -0.00002 -0.00004 3.07792 D17 0.89805 0.00000 -0.00001 -0.00004 -0.00004 0.89800 D18 -1.13057 0.00000 0.00000 -0.00002 -0.00001 -1.13059 D19 -1.04680 -0.00017 -0.00008 -0.00008 -0.00016 -1.04696 D20 1.04698 -0.00016 -0.00008 -0.00007 -0.00015 1.04683 D21 -3.12739 -0.00017 -0.00008 -0.00007 -0.00015 -3.12754 D22 1.12816 0.00005 -0.00008 -0.00007 -0.00015 1.12800 D23 -3.06125 0.00005 -0.00008 -0.00006 -0.00014 -3.06139 D24 -0.95243 0.00005 -0.00008 -0.00006 -0.00014 -0.95258 D25 -3.13349 0.00011 -0.00008 -0.00008 -0.00016 -3.13365 D26 -1.03972 0.00011 -0.00008 -0.00007 -0.00015 -1.03987 D27 1.06910 0.00011 -0.00008 -0.00007 -0.00015 1.06895 D28 -0.99043 0.00005 -0.00006 -0.00004 -0.00009 -0.99052 D29 1.09678 0.00005 -0.00006 -0.00004 -0.00010 1.09668 D30 -3.10081 0.00005 -0.00005 -0.00005 -0.00010 -3.10091 D31 3.09213 -0.00009 -0.00006 -0.00003 -0.00009 3.09204 D32 -1.10384 -0.00009 -0.00006 -0.00004 -0.00010 -1.10394 D33 0.98175 -0.00009 -0.00006 -0.00005 -0.00010 0.98165 D34 1.06088 0.00005 -0.00007 -0.00005 -0.00012 1.06076 D35 -3.13510 0.00004 -0.00007 -0.00005 -0.00012 -3.13522 D36 -1.04951 0.00004 -0.00007 -0.00006 -0.00013 -1.04964 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-7.133042D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5303 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8645 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0977 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.094 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.8811 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1495 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1224 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.043 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3901 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0939 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.082 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.5467 -DE/DX = -0.0004 ! ! A9 A(1,2,12) 109.196 -DE/DX = 0.0004 ! ! A10 A(3,2,11) 106.1898 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.9688 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.3186 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0236 -DE/DX = -0.0001 ! ! A14 A(2,3,13) 110.4042 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.4932 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.9266 -DE/DX = 0.0004 ! ! A17 A(4,3,17) 107.2983 -DE/DX = -0.0003 ! ! A18 A(13,3,17) 106.3967 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.2235 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8732 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8066 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3608 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2873 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1917 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1834 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3886 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.1019 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3204 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4721 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2866 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.2379 -DE/DX = -0.0002 ! ! D2 D(8,1,2,11) 59.8417 -DE/DX = 0.0001 ! ! D3 D(8,1,2,12) -56.2192 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -59.697 -DE/DX = -0.0002 ! ! D5 D(9,1,2,11) 179.3826 -DE/DX = 0.0001 ! ! D6 D(9,1,2,12) 63.3217 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 61.4163 -DE/DX = -0.0002 ! ! D8 D(10,1,2,11) -59.5041 -DE/DX = 0.0001 ! ! D9 D(10,1,2,12) -175.5649 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -59.9999 -DE/DX = 0.0009 ! ! D11 D(1,2,3,13) 175.1004 -DE/DX = 0.0005 ! ! D12 D(1,2,3,17) 58.869 -DE/DX = 0.0005 ! ! D13 D(11,2,3,4) 62.6668 -DE/DX = 0.0005 ! ! D14 D(11,2,3,13) -62.233 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -178.4643 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 176.3541 -DE/DX = 0.0005 ! ! D17 D(12,2,3,13) 51.4543 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -64.777 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.9771 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) 59.9875 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) -179.1862 -DE/DX = -0.0002 ! ! D22 D(13,3,4,5) 64.6387 -DE/DX = 0.0001 ! ! D23 D(13,3,4,6) -175.3967 -DE/DX = 0.0001 ! ! D24 D(13,3,4,7) -54.5704 -DE/DX = 0.0001 ! ! D25 D(17,3,4,5) -179.536 -DE/DX = 0.0001 ! ! D26 D(17,3,4,6) -59.5714 -DE/DX = 0.0001 ! ! D27 D(17,3,4,7) 61.2549 -DE/DX = 0.0001 ! ! D28 D(2,3,13,14) -56.7474 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 62.841 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -177.6635 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 177.1662 -DE/DX = -0.0001 ! ! D32 D(4,3,13,15) -63.2455 -DE/DX = -0.0001 ! ! D33 D(4,3,13,16) 56.2501 -DE/DX = -0.0001 ! ! D34 D(17,3,13,14) 60.7837 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -179.628 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -60.1325 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01230493 RMS(Int)= 0.00788252 Iteration 2 RMS(Cart)= 0.00008891 RMS(Int)= 0.00788233 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00788233 Iteration 1 RMS(Cart)= 0.00825501 RMS(Int)= 0.00527439 Iteration 2 RMS(Cart)= 0.00553648 RMS(Int)= 0.00582749 Iteration 3 RMS(Cart)= 0.00371083 RMS(Int)= 0.00670462 Iteration 4 RMS(Cart)= 0.00248618 RMS(Int)= 0.00744283 Iteration 5 RMS(Cart)= 0.00166525 RMS(Int)= 0.00798562 Iteration 6 RMS(Cart)= 0.00111520 RMS(Int)= 0.00836638 Iteration 7 RMS(Cart)= 0.00074676 RMS(Int)= 0.00862799 Iteration 8 RMS(Cart)= 0.00050000 RMS(Int)= 0.00880586 Iteration 9 RMS(Cart)= 0.00033477 RMS(Int)= 0.00892608 Iteration 10 RMS(Cart)= 0.00022413 RMS(Int)= 0.00900705 Iteration 11 RMS(Cart)= 0.00015006 RMS(Int)= 0.00906148 Iteration 12 RMS(Cart)= 0.00010046 RMS(Int)= 0.00909801 Iteration 13 RMS(Cart)= 0.00006726 RMS(Int)= 0.00912251 Iteration 14 RMS(Cart)= 0.00004503 RMS(Int)= 0.00913892 Iteration 15 RMS(Cart)= 0.00003014 RMS(Int)= 0.00914992 Iteration 16 RMS(Cart)= 0.00002018 RMS(Int)= 0.00915729 Iteration 17 RMS(Cart)= 0.00001351 RMS(Int)= 0.00916223 Iteration 18 RMS(Cart)= 0.00000904 RMS(Int)= 0.00916553 Iteration 19 RMS(Cart)= 0.00000606 RMS(Int)= 0.00916774 Iteration 20 RMS(Cart)= 0.00000405 RMS(Int)= 0.00916922 Iteration 21 RMS(Cart)= 0.00000271 RMS(Int)= 0.00917021 Iteration 22 RMS(Cart)= 0.00000182 RMS(Int)= 0.00917088 Iteration 23 RMS(Cart)= 0.00000122 RMS(Int)= 0.00917132 Iteration 24 RMS(Cart)= 0.00000081 RMS(Int)= 0.00917162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807357 0.319452 0.984654 2 6 0 0.428176 -0.578314 0.875721 3 6 0 1.463798 -0.486685 2.011474 4 6 0 1.956084 0.943805 2.235653 5 1 0 2.438734 1.307744 1.319374 6 1 0 1.136340 1.622039 2.485694 7 1 0 2.688788 0.979874 3.047060 8 1 0 -1.458711 0.163621 0.117641 9 1 0 -1.382966 0.090969 1.886148 10 1 0 -0.543958 1.382594 1.009478 11 1 0 0.958663 -0.301348 -0.047314 12 1 0 0.143544 -1.631714 0.763766 13 6 0 2.600028 -1.484465 1.776468 14 1 0 2.216586 -2.504357 1.678752 15 1 0 3.127867 -1.224054 0.849937 16 1 0 3.320152 -1.462296 2.599558 17 17 0 0.639379 -0.991210 3.605867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531140 0.000000 3 C 2.619611 1.539754 0.000000 4 C 3.097002 2.549659 1.529347 0.000000 5 H 3.409673 2.792201 2.156265 1.097711 0.000000 6 H 2.779895 2.816924 2.186054 1.092933 1.776321 7 H 4.112506 3.500432 2.173438 1.093864 1.776211 8 H 1.095562 2.164600 3.542677 4.093346 4.235948 9 H 1.093719 2.179251 2.907482 3.463919 4.050576 10 H 1.095567 2.192737 2.920494 2.818909 2.999682 11 H 2.137563 1.100054 2.127938 2.785174 2.578299 12 H 2.181754 1.096906 2.147309 3.476356 3.770545 13 C 3.935906 2.519801 1.530298 2.553823 2.833969 14 H 4.195223 2.748256 2.179081 3.502544 3.835442 15 H 4.229248 2.775964 2.159168 2.827171 2.665572 16 H 4.776910 3.480886 2.178006 2.789701 3.176302 17 Cl 3.268278 2.769258 1.864484 2.712099 3.708224 6 7 8 9 10 6 H 0.000000 7 H 1.771327 0.000000 8 H 3.803807 5.142909 0.000000 9 H 3.008411 4.326320 1.771618 0.000000 10 H 2.249433 3.842469 1.765798 1.772225 0.000000 11 H 3.185454 3.769617 2.467206 3.061930 2.492055 12 H 3.812819 4.302568 2.491571 2.560783 3.101465 13 C 3.506530 2.774031 4.684149 4.284654 4.323534 14 H 4.341109 3.772944 4.802393 4.442465 4.814241 15 H 3.839547 3.142839 4.847535 4.811510 4.505814 16 H 3.780889 2.561850 5.625038 5.004088 5.055007 17 Cl 2.886318 2.897847 4.231234 2.866780 3.711667 11 12 13 14 15 11 H 0.000000 12 H 1.758449 0.000000 13 C 2.723972 2.661120 0.000000 14 H 3.068374 2.428210 1.093963 0.000000 15 H 2.522278 3.013270 1.097674 1.776666 0.000000 16 H 3.732340 3.672829 1.093869 1.775284 1.776207 17 Cl 3.731432 2.955273 2.726563 2.913926 3.720476 16 17 16 H 0.000000 17 Cl 2.901917 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9969437 2.3483661 1.8985713 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5483013383 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.002170 -0.010513 0.016901 Rot= 0.999996 0.000082 -0.002566 -0.000897 Ang= 0.31 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371020393 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001517891 -0.002256770 0.001442085 2 6 0.001455404 0.001975513 -0.001688435 3 6 -0.003694646 0.001833741 0.000310202 4 6 0.004052976 -0.001188808 -0.001265981 5 1 0.000319601 0.000467988 -0.000129935 6 1 0.000359609 -0.000911288 0.000028509 7 1 0.000188114 0.000081117 -0.000084502 8 1 -0.000064105 -0.000104603 0.000106983 9 1 -0.000551460 0.000285633 0.000222711 10 1 0.000192136 -0.000641438 -0.000312114 11 1 0.002090546 -0.001822259 -0.000023391 12 1 -0.002461710 0.001120526 0.000102036 13 6 0.001257398 0.003174951 0.000522616 14 1 -0.000373896 0.000361461 0.000098035 15 1 0.000064449 0.000019677 -0.000022678 16 1 0.000101101 -0.000047012 0.000015088 17 17 -0.001417626 -0.002348429 0.000678773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052976 RMS 0.001346679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005299435 RMS 0.001198082 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 62 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00357 0.00453 0.01651 0.04013 Eigenvalues --- 0.04427 0.04976 0.05187 0.05260 0.05307 Eigenvalues --- 0.05479 0.05653 0.07117 0.07843 0.07942 Eigenvalues --- 0.11692 0.12979 0.13218 0.13777 0.13991 Eigenvalues --- 0.14969 0.15419 0.15676 0.16280 0.16740 Eigenvalues --- 0.17902 0.18766 0.19584 0.23731 0.28390 Eigenvalues --- 0.29030 0.31054 0.33110 0.33474 0.33694 Eigenvalues --- 0.33983 0.34011 0.34127 0.34203 0.34363 Eigenvalues --- 0.34557 0.34663 0.34833 0.353671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.35692200D-04 EMin= 2.38746974D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03226775 RMS(Int)= 0.00055517 Iteration 2 RMS(Cart)= 0.00061490 RMS(Int)= 0.00009420 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009420 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000366 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000406 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89344 0.00008 0.00000 -0.00047 -0.00047 2.89297 R2 2.07031 -0.00003 0.00000 -0.00003 -0.00003 2.07028 R3 2.06683 0.00041 0.00000 0.00070 0.00070 2.06753 R4 2.07032 -0.00058 0.00000 -0.00058 -0.00058 2.06974 R5 2.90971 0.00077 0.00000 -0.00150 -0.00150 2.90822 R6 2.07880 0.00057 0.00000 0.00072 0.00072 2.07952 R7 2.07285 -0.00045 0.00000 -0.00060 -0.00060 2.07225 R8 2.89005 -0.00008 0.00000 -0.00117 -0.00117 2.88888 R9 2.89184 -0.00160 0.00000 -0.00109 -0.00109 2.89075 R10 3.52336 0.00184 0.00000 0.00519 0.00519 3.52856 R11 2.07437 0.00040 0.00000 0.00046 0.00046 2.07483 R12 2.06534 -0.00083 0.00000 -0.00088 -0.00088 2.06446 R13 2.06710 0.00007 0.00000 0.00002 0.00002 2.06712 R14 2.06729 -0.00021 0.00000 0.00012 0.00012 2.06741 R15 2.07430 0.00005 0.00000 -0.00012 -0.00012 2.07419 R16 2.06711 0.00008 0.00000 -0.00013 -0.00013 2.06698 A1 1.91777 -0.00006 0.00000 0.00004 0.00004 1.91781 A2 1.93996 0.00089 0.00000 0.00065 0.00065 1.94061 A3 1.95691 -0.00067 0.00000 -0.00071 -0.00071 1.95620 A4 1.88566 -0.00033 0.00000 -0.00096 -0.00096 1.88470 A5 1.87434 0.00017 0.00000 -0.00056 -0.00056 1.87377 A6 1.88660 -0.00002 0.00000 0.00150 0.00150 1.88810 A7 2.04358 0.00084 0.00000 -0.00060 -0.00080 2.04278 A8 1.87675 0.00233 0.00000 0.02965 0.02970 1.90646 A9 1.94009 -0.00286 0.00000 -0.02751 -0.02749 1.91260 A10 1.85417 -0.00171 0.00000 -0.00076 -0.00095 1.85321 A11 1.88279 0.00137 0.00000 0.00137 0.00114 1.88393 A12 1.85593 0.00002 0.00000 -0.00064 -0.00042 1.85551 A13 1.96090 0.00315 0.00000 0.01759 0.01743 1.97833 A14 1.92550 0.00145 0.00000 0.00322 0.00332 1.92882 A15 1.89364 -0.00218 0.00000 -0.00844 -0.00870 1.88494 A16 1.97510 -0.00530 0.00000 -0.03376 -0.03367 1.94143 A17 1.84428 0.00222 0.00000 0.02297 0.02290 1.86718 A18 1.85792 0.00059 0.00000 -0.00103 -0.00085 1.85707 A19 1.90635 0.00072 0.00000 0.00119 0.00119 1.90754 A20 1.95255 -0.00079 0.00000 0.00008 0.00008 1.95264 A21 1.93391 0.00014 0.00000 -0.00113 -0.00113 1.93278 A22 1.89126 0.00010 0.00000 0.00025 0.00025 1.89151 A23 1.88991 -0.00036 0.00000 -0.00053 -0.00053 1.88939 A24 1.88834 0.00018 0.00000 0.00013 0.00013 1.88847 A25 1.94050 -0.00075 0.00000 -0.00003 -0.00003 1.94047 A26 1.90920 0.00014 0.00000 0.00009 0.00009 1.90929 A27 1.93910 0.00024 0.00000 -0.00021 -0.00021 1.93889 A28 1.89055 0.00026 0.00000 0.00008 0.00008 1.89063 A29 1.89321 0.00022 0.00000 -0.00020 -0.00020 1.89300 A30 1.88995 -0.00008 0.00000 0.00028 0.00028 1.89023 D1 3.13680 -0.00001 0.00000 0.03930 0.03929 -3.10709 D2 1.05289 -0.00012 0.00000 0.01799 0.01786 1.07074 D3 -0.97191 0.00004 0.00000 0.01628 0.01642 -0.95550 D4 -1.06005 0.00011 0.00000 0.03854 0.03853 -1.02152 D5 3.13922 0.00000 0.00000 0.01723 0.01710 -3.12687 D6 1.11442 0.00016 0.00000 0.01552 0.01566 1.13008 D7 1.05380 0.00024 0.00000 0.04043 0.04043 1.09423 D8 -1.03011 0.00014 0.00000 0.01912 0.01899 -1.01112 D9 -3.05491 0.00030 0.00000 0.01742 0.01755 -3.03736 D10 -0.95993 -0.00353 0.00000 0.00000 0.00001 -0.95993 D11 3.10161 -0.00009 0.00000 0.02872 0.02874 3.13035 D12 1.07259 -0.00035 0.00000 0.03305 0.03296 1.10555 D13 1.13598 -0.00130 0.00000 0.03727 0.03727 1.17325 D14 -1.08566 0.00215 0.00000 0.06599 0.06600 -1.01966 D15 -3.11468 0.00189 0.00000 0.07032 0.07022 -3.04446 D16 3.12020 -0.00147 0.00000 0.03680 0.03685 -3.12613 D17 0.89856 0.00197 0.00000 0.06552 0.06559 0.96415 D18 -1.13046 0.00171 0.00000 0.06985 0.06980 -1.06065 D19 -1.06191 0.00014 0.00000 0.02258 0.02274 -1.03917 D20 1.03190 0.00024 0.00000 0.02374 0.02390 1.05580 D21 3.14075 0.00003 0.00000 0.02318 0.02334 -3.11910 D22 1.13302 0.00039 0.00000 0.01392 0.01397 1.14699 D23 -3.05636 0.00050 0.00000 0.01508 0.01513 -3.04123 D24 -0.94751 0.00029 0.00000 0.01452 0.01456 -0.93295 D25 -3.12384 -0.00030 0.00000 0.00915 0.00894 -3.11489 D26 -1.03002 -0.00019 0.00000 0.01031 0.01010 -1.01992 D27 1.07882 -0.00040 0.00000 0.00975 0.00954 1.08836 D28 -0.98611 0.00091 0.00000 0.01379 0.01386 -0.97225 D29 1.10110 0.00085 0.00000 0.01393 0.01400 1.11510 D30 -3.09650 0.00099 0.00000 0.01421 0.01428 -3.08222 D31 3.08332 -0.00034 0.00000 0.01405 0.01406 3.09738 D32 -1.11266 -0.00041 0.00000 0.01419 0.01421 -1.09845 D33 0.97293 -0.00027 0.00000 0.01447 0.01448 0.98741 D34 1.06509 -0.00057 0.00000 0.00486 0.00477 1.06986 D35 -3.13089 -0.00064 0.00000 0.00500 0.00491 -3.12598 D36 -1.04530 -0.00050 0.00000 0.00528 0.00519 -1.04011 Item Value Threshold Converged? Maximum Force 0.003712 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.114235 0.001800 NO RMS Displacement 0.032261 0.001200 NO Predicted change in Energy=-4.852074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810950 0.324410 0.973484 2 6 0 0.419184 -0.581575 0.875552 3 6 0 1.451083 -0.485768 2.013272 4 6 0 1.966220 0.934609 2.246041 5 1 0 2.440294 1.303724 1.327068 6 1 0 1.160382 1.620550 2.517319 7 1 0 2.711879 0.949966 3.046238 8 1 0 -1.480430 0.136480 0.126905 9 1 0 -1.369719 0.134348 1.894725 10 1 0 -0.543322 1.386188 0.949028 11 1 0 0.964254 -0.353628 -0.052832 12 1 0 0.099874 -1.627648 0.796327 13 6 0 2.604811 -1.461351 1.774110 14 1 0 2.238148 -2.484851 1.652036 15 1 0 3.140423 -1.175298 0.859754 16 1 0 3.313652 -1.444393 2.606968 17 17 0 0.619365 -1.030108 3.593936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530892 0.000000 3 C 2.618080 1.538962 0.000000 4 C 3.115192 2.563274 1.528731 0.000000 5 H 3.413893 2.800554 2.156779 1.097955 0.000000 6 H 2.819495 2.845017 2.185210 1.092466 1.776302 7 H 4.134967 3.509123 2.172085 1.093872 1.776076 8 H 1.095543 2.164395 3.541093 4.123972 4.263206 9 H 1.094090 2.179779 2.890592 3.448526 4.025652 10 H 1.095261 2.191782 2.935045 2.860764 3.008601 11 H 2.159724 1.100435 2.126794 2.819275 2.613357 12 H 2.161369 1.096587 2.147233 3.485696 3.788429 13 C 3.936669 2.521582 1.529721 2.524112 2.805807 14 H 4.201117 2.744817 2.178600 3.481306 3.807857 15 H 4.227932 2.785301 2.158686 2.784286 2.618036 16 H 4.775906 3.481408 2.177292 2.757805 3.154845 17 Cl 3.278306 2.762403 1.867233 2.736960 3.728438 6 7 8 9 10 6 H 0.000000 7 H 1.771039 0.000000 8 H 3.858811 5.172979 0.000000 9 H 2.999638 4.318640 1.771285 0.000000 10 H 2.327459 3.896782 1.765170 1.773240 0.000000 11 H 3.246770 3.789166 2.499798 3.078723 2.510671 12 H 3.825869 4.304504 2.461226 2.543779 3.085486 13 C 3.483797 2.728410 4.685673 4.284588 4.324347 14 H 4.331814 3.737137 4.798460 4.464953 4.818272 15 H 3.805896 3.079140 4.859024 4.809129 4.487667 16 H 3.746796 2.507597 5.624330 4.993364 5.063320 17 Cl 2.911665 2.932453 4.217863 2.863517 3.766413 11 12 13 14 15 11 H 0.000000 12 H 1.758223 0.000000 13 C 2.693732 2.694146 0.000000 14 H 3.011892 2.457488 1.094028 0.000000 15 H 2.498733 3.074668 1.097613 1.776723 0.000000 16 H 3.712678 3.693287 1.093799 1.775150 1.776282 17 Cl 3.724982 2.907497 2.727587 2.916798 3.721903 16 17 16 H 0.000000 17 Cl 2.899124 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9860079 2.3503731 1.8883197 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2897832973 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.006248 0.018988 -0.007045 Rot= 0.999983 -0.005075 0.002530 -0.001221 Ang= -0.66 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371495233 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065431 0.000016819 0.000000030 2 6 0.000113401 -0.000017743 -0.000252865 3 6 -0.000039456 -0.000083294 0.000099379 4 6 0.000014157 0.000006522 -0.000026418 5 1 -0.000016731 -0.000010702 0.000006603 6 1 -0.000070032 -0.000001236 -0.000027261 7 1 0.000004049 0.000002156 -0.000010208 8 1 -0.000032519 -0.000033449 0.000058482 9 1 -0.000029251 0.000024958 0.000043390 10 1 0.000041763 0.000001846 0.000057235 11 1 0.000000396 -0.000090141 0.000003965 12 1 -0.000091624 0.000090345 -0.000033896 13 6 0.000028737 0.000061406 0.000046223 14 1 -0.000008855 0.000018831 -0.000022640 15 1 0.000020737 0.000024084 -0.000005012 16 1 0.000010038 -0.000013174 0.000002824 17 17 -0.000010241 0.000002772 0.000060169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252865 RMS 0.000055969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429563 RMS 0.000071343 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 62 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.75D-04 DEPred=-4.85D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.2810D+00 5.7807D-01 Trust test= 9.79D-01 RLast= 1.93D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00357 0.00454 0.01659 0.04016 Eigenvalues --- 0.04449 0.04975 0.05190 0.05259 0.05310 Eigenvalues --- 0.05484 0.05652 0.07137 0.07869 0.07935 Eigenvalues --- 0.11636 0.12978 0.13212 0.13792 0.13985 Eigenvalues --- 0.14966 0.15458 0.15699 0.16283 0.16670 Eigenvalues --- 0.17906 0.18760 0.19661 0.23697 0.28389 Eigenvalues --- 0.29056 0.31074 0.33113 0.33468 0.33696 Eigenvalues --- 0.33983 0.34011 0.34126 0.34209 0.34359 Eigenvalues --- 0.34554 0.34663 0.34840 0.354171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30459747D-06 EMin= 2.40613134D-03 Quartic linear search produced a step of 0.01545. Iteration 1 RMS(Cart)= 0.00285714 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89297 -0.00002 -0.00001 0.00015 0.00014 2.89310 R2 2.07028 -0.00002 -0.00000 -0.00007 -0.00007 2.07021 R3 2.06753 0.00005 0.00001 0.00012 0.00013 2.06766 R4 2.06974 0.00001 -0.00001 0.00002 0.00001 2.06975 R5 2.90822 0.00005 -0.00002 0.00048 0.00045 2.90867 R6 2.07952 -0.00002 0.00001 -0.00021 -0.00020 2.07932 R7 2.07225 -0.00006 -0.00001 -0.00015 -0.00016 2.07209 R8 2.88888 -0.00003 -0.00002 0.00015 0.00014 2.88902 R9 2.89075 -0.00002 -0.00002 -0.00009 -0.00011 2.89065 R10 3.52856 0.00005 0.00008 -0.00034 -0.00026 3.52830 R11 2.07483 -0.00002 0.00001 -0.00009 -0.00008 2.07475 R12 2.06446 0.00004 -0.00001 0.00012 0.00011 2.06457 R13 2.06712 -0.00000 0.00000 -0.00003 -0.00003 2.06709 R14 2.06741 -0.00001 0.00000 0.00001 0.00001 2.06743 R15 2.07419 0.00002 -0.00000 0.00006 0.00006 2.07425 R16 2.06698 0.00001 -0.00000 0.00001 0.00000 2.06698 A1 1.91781 0.00004 0.00000 0.00066 0.00066 1.91847 A2 1.94061 0.00003 0.00001 -0.00032 -0.00031 1.94029 A3 1.95620 -0.00006 -0.00001 -0.00013 -0.00014 1.95606 A4 1.88470 -0.00004 -0.00001 -0.00039 -0.00041 1.88429 A5 1.87377 0.00004 -0.00001 0.00058 0.00057 1.87435 A6 1.88810 -0.00002 0.00002 -0.00039 -0.00037 1.88773 A7 2.04278 -0.00043 -0.00001 -0.00202 -0.00203 2.04075 A8 1.90646 0.00015 0.00046 0.00106 0.00152 1.90798 A9 1.91260 0.00005 -0.00042 -0.00051 -0.00093 1.91166 A10 1.85321 0.00012 -0.00001 0.00086 0.00084 1.85405 A11 1.88393 0.00021 0.00002 0.00076 0.00077 1.88470 A12 1.85551 -0.00008 -0.00001 0.00005 0.00005 1.85555 A13 1.97833 -0.00017 0.00027 -0.00158 -0.00131 1.97702 A14 1.92882 0.00013 0.00005 0.00057 0.00062 1.92944 A15 1.88494 0.00002 -0.00013 0.00078 0.00064 1.88558 A16 1.94143 0.00001 -0.00052 -0.00008 -0.00060 1.94084 A17 1.86718 0.00003 0.00035 0.00018 0.00053 1.86771 A18 1.85707 -0.00002 -0.00001 0.00027 0.00026 1.85732 A19 1.90754 -0.00001 0.00002 -0.00028 -0.00026 1.90727 A20 1.95264 -0.00007 0.00000 -0.00042 -0.00042 1.95221 A21 1.93278 0.00003 -0.00002 0.00038 0.00037 1.93315 A22 1.89151 0.00002 0.00000 -0.00011 -0.00010 1.89141 A23 1.88939 0.00000 -0.00001 0.00015 0.00014 1.88953 A24 1.88847 0.00004 0.00000 0.00029 0.00029 1.88876 A25 1.94047 -0.00002 -0.00000 -0.00001 -0.00001 1.94046 A26 1.90929 -0.00001 0.00000 -0.00015 -0.00015 1.90914 A27 1.93889 0.00002 -0.00000 0.00015 0.00015 1.93904 A28 1.89063 0.00001 0.00000 -0.00002 -0.00002 1.89061 A29 1.89300 0.00000 -0.00000 0.00011 0.00011 1.89311 A30 1.89023 -0.00001 0.00000 -0.00009 -0.00009 1.89014 D1 -3.10709 0.00002 0.00061 0.00479 0.00540 -3.10169 D2 1.07074 0.00004 0.00028 0.00424 0.00451 1.07525 D3 -0.95550 0.00002 0.00025 0.00386 0.00412 -0.95137 D4 -1.02152 0.00001 0.00060 0.00453 0.00513 -1.01640 D5 -3.12687 0.00003 0.00026 0.00398 0.00424 -3.12264 D6 1.13008 0.00001 0.00024 0.00360 0.00385 1.13392 D7 1.09423 -0.00003 0.00062 0.00371 0.00433 1.09856 D8 -1.01112 -0.00001 0.00029 0.00315 0.00344 -1.00768 D9 -3.03736 -0.00003 0.00027 0.00278 0.00305 -3.03431 D10 -0.95993 0.00001 0.00000 0.00000 -0.00000 -0.95993 D11 3.13035 0.00002 0.00044 0.00087 0.00131 3.13166 D12 1.10555 -0.00004 0.00051 -0.00021 0.00030 1.10584 D13 1.17325 0.00002 0.00058 0.00071 0.00129 1.17454 D14 -1.01966 0.00003 0.00102 0.00158 0.00260 -1.01706 D15 -3.04446 -0.00003 0.00109 0.00050 0.00159 -3.04287 D16 -3.12613 0.00009 0.00057 0.00153 0.00210 -3.12403 D17 0.96415 0.00010 0.00101 0.00240 0.00341 0.96756 D18 -1.06065 0.00004 0.00108 0.00132 0.00240 -1.05825 D19 -1.03917 -0.00003 0.00035 0.00039 0.00074 -1.03842 D20 1.05580 -0.00006 0.00037 -0.00020 0.00017 1.05598 D21 -3.11910 -0.00004 0.00036 0.00015 0.00051 -3.11859 D22 1.14699 0.00003 0.00022 -0.00015 0.00007 1.14706 D23 -3.04123 0.00000 0.00023 -0.00074 -0.00050 -3.04173 D24 -0.93295 0.00002 0.00023 -0.00039 -0.00016 -0.93311 D25 -3.11489 0.00003 0.00014 0.00023 0.00037 -3.11452 D26 -1.01992 -0.00000 0.00016 -0.00036 -0.00020 -1.02012 D27 1.08836 0.00001 0.00015 -0.00001 0.00013 1.08849 D28 -0.97225 -0.00005 0.00021 0.00266 0.00287 -0.96937 D29 1.11510 -0.00006 0.00022 0.00253 0.00274 1.11784 D30 -3.08222 -0.00006 0.00022 0.00241 0.00264 -3.07958 D31 3.09738 0.00006 0.00022 0.00436 0.00458 3.10196 D32 -1.09845 0.00006 0.00022 0.00423 0.00445 -1.09401 D33 0.98741 0.00005 0.00022 0.00411 0.00434 0.99175 D34 1.06986 0.00004 0.00007 0.00403 0.00410 1.07396 D35 -3.12598 0.00003 0.00008 0.00390 0.00398 -3.12200 D36 -1.04011 0.00003 0.00008 0.00379 0.00387 -1.03625 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.009004 0.001800 NO RMS Displacement 0.002858 0.001200 NO Predicted change in Energy=-1.760571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809521 0.325346 0.974126 2 6 0 0.419440 -0.582154 0.874367 3 6 0 1.450520 -0.486901 2.013201 4 6 0 1.964698 0.934009 2.245305 5 1 0 2.438423 1.302757 1.326055 6 1 0 1.157957 1.619331 2.515698 7 1 0 2.710215 0.950692 3.045586 8 1 0 -1.482799 0.135942 0.130942 9 1 0 -1.364955 0.138224 1.898067 10 1 0 -0.540742 1.386758 0.946440 11 1 0 0.964855 -0.355588 -0.054025 12 1 0 0.097802 -1.627446 0.795397 13 6 0 2.605479 -1.461093 1.774678 14 1 0 2.239757 -2.484430 1.648420 15 1 0 3.143568 -1.171954 0.862712 16 1 0 3.311970 -1.446172 2.609573 17 17 0 0.618482 -1.031667 3.593386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530965 0.000000 3 C 2.616717 1.539202 0.000000 4 C 3.111698 2.562430 1.528803 0.000000 5 H 3.410033 2.798786 2.156617 1.097912 0.000000 6 H 2.814571 2.843574 2.185019 1.092525 1.776250 7 H 4.131652 3.508769 2.172401 1.093857 1.776121 8 H 1.095507 2.164915 3.540508 4.122218 4.262128 9 H 1.094161 2.179672 2.886335 3.440994 4.018584 10 H 1.095265 2.191748 2.934911 2.858193 3.004428 11 H 2.160828 1.100328 2.127567 2.819516 2.612687 12 H 2.160689 1.096504 2.147960 3.485482 3.787636 13 C 3.936302 2.522273 1.529665 2.523609 2.805001 14 H 4.200906 2.744333 2.178551 3.481042 3.806070 15 H 4.228620 2.787269 2.158549 2.781435 2.614595 16 H 4.774898 3.481982 2.177351 2.759184 3.157074 17 Cl 3.277378 2.763105 1.867094 2.737427 3.728607 6 7 8 9 10 6 H 0.000000 7 H 1.771261 0.000000 8 H 3.855009 5.171106 0.000000 9 H 2.990022 4.310907 1.771051 0.000000 10 H 2.324272 3.894264 1.765517 1.773065 0.000000 11 H 3.246702 3.789491 2.503363 3.079371 2.510682 12 H 3.824255 4.305211 2.459541 2.544234 3.084798 13 C 3.483309 2.728164 4.686834 4.282217 4.323765 14 H 4.331664 3.738110 4.798595 4.464816 4.817681 15 H 3.803457 3.075445 4.863060 4.807837 4.486442 16 H 3.747786 2.509417 5.624634 4.989006 5.063092 17 Cl 2.912084 2.933459 4.215117 2.859506 3.768144 11 12 13 14 15 11 H 0.000000 12 H 1.758101 0.000000 13 C 2.694058 2.697241 0.000000 14 H 3.009263 2.459683 1.094035 0.000000 15 H 2.500730 3.080372 1.097644 1.776739 0.000000 16 H 3.713904 3.695263 1.093801 1.775228 1.776254 17 Cl 3.725677 2.907714 2.727685 2.919237 3.721870 16 17 16 H 0.000000 17 Cl 2.897340 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9864919 2.3513946 1.8885475 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3094649887 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.13D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000592 0.000341 -0.000589 Rot= 1.000000 -0.000179 0.000131 -0.000029 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371496991 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048350 0.000069325 -0.000050261 2 6 -0.000089795 -0.000083816 0.000098168 3 6 0.000123614 0.000011574 -0.000104289 4 6 -0.000090265 0.000013169 0.000065677 5 1 0.000002356 0.000000382 -0.000001103 6 1 0.000005403 -0.000000274 0.000001672 7 1 0.000004236 -0.000001969 0.000002026 8 1 -0.000000596 -0.000001646 0.000003725 9 1 -0.000001011 -0.000001116 0.000002377 10 1 -0.000000143 -0.000002424 0.000000939 11 1 -0.000004309 -0.000002973 -0.000003990 12 1 0.000002132 -0.000006940 -0.000004322 13 6 -0.000001987 -0.000001749 -0.000004519 14 1 0.000002494 -0.000000309 -0.000000925 15 1 -0.000000523 0.000001002 0.000000676 16 1 0.000001668 -0.000001482 -0.000001916 17 17 -0.000001627 0.000009246 -0.000003934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123614 RMS 0.000038009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083088 RMS 0.000016272 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 62 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.76D-06 DEPred=-1.76D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 1.2810D+00 5.5735D-02 Trust test= 9.99D-01 RLast= 1.86D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00237 0.00357 0.00455 0.01671 0.04021 Eigenvalues --- 0.04454 0.04976 0.05186 0.05261 0.05318 Eigenvalues --- 0.05482 0.05656 0.07100 0.07866 0.07935 Eigenvalues --- 0.11670 0.12979 0.13215 0.13792 0.13987 Eigenvalues --- 0.14973 0.15479 0.15679 0.16298 0.16714 Eigenvalues --- 0.17904 0.18763 0.19849 0.23590 0.28390 Eigenvalues --- 0.29034 0.31064 0.33036 0.33473 0.33698 Eigenvalues --- 0.33984 0.34010 0.34122 0.34213 0.34353 Eigenvalues --- 0.34552 0.34665 0.34835 0.354201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.12380844D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02545 -0.02545 Iteration 1 RMS(Cart)= 0.00010054 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89310 -0.00000 0.00000 -0.00001 -0.00001 2.89310 R2 2.07021 -0.00000 -0.00000 -0.00000 -0.00001 2.07020 R3 2.06766 0.00000 0.00000 0.00000 0.00001 2.06767 R4 2.06975 -0.00000 0.00000 -0.00001 -0.00001 2.06974 R5 2.90867 -0.00000 0.00001 -0.00001 -0.00000 2.90867 R6 2.07932 0.00000 -0.00001 0.00001 0.00000 2.07932 R7 2.07209 0.00001 -0.00000 0.00002 0.00002 2.07211 R8 2.88902 -0.00001 0.00000 -0.00002 -0.00002 2.88900 R9 2.89065 0.00000 -0.00000 0.00000 0.00000 2.89065 R10 3.52830 -0.00001 -0.00001 -0.00001 -0.00001 3.52828 R11 2.07475 0.00000 -0.00000 0.00001 0.00001 2.07476 R12 2.06457 -0.00000 0.00000 -0.00002 -0.00001 2.06456 R13 2.06709 0.00000 -0.00000 0.00001 0.00001 2.06710 R14 2.06743 -0.00000 0.00000 -0.00000 -0.00000 2.06743 R15 2.07425 -0.00000 0.00000 -0.00001 -0.00000 2.07424 R16 2.06698 -0.00000 0.00000 0.00000 0.00000 2.06699 A1 1.91847 0.00000 0.00002 -0.00001 0.00001 1.91848 A2 1.94029 -0.00000 -0.00001 0.00001 -0.00000 1.94029 A3 1.95606 -0.00000 -0.00000 -0.00001 -0.00001 1.95605 A4 1.88429 -0.00000 -0.00001 -0.00001 -0.00002 1.88427 A5 1.87435 0.00000 0.00001 0.00001 0.00002 1.87437 A6 1.88773 0.00000 -0.00001 0.00001 0.00000 1.88773 A7 2.04075 -0.00001 -0.00005 0.00004 -0.00001 2.04074 A8 1.90798 -0.00003 0.00004 -0.00005 -0.00001 1.90797 A9 1.91166 0.00004 -0.00002 0.00005 0.00002 1.91168 A10 1.85405 0.00001 0.00002 0.00003 0.00005 1.85410 A11 1.88470 -0.00000 0.00002 -0.00003 -0.00001 1.88469 A12 1.85555 -0.00000 0.00000 -0.00005 -0.00005 1.85550 A13 1.97702 -0.00000 -0.00003 0.00006 0.00003 1.97705 A14 1.92944 -0.00001 0.00002 -0.00004 -0.00003 1.92941 A15 1.88558 -0.00000 0.00002 -0.00003 -0.00002 1.88557 A16 1.94084 0.00004 -0.00002 0.00005 0.00004 1.94087 A17 1.86771 -0.00003 0.00001 -0.00008 -0.00007 1.86764 A18 1.85732 0.00001 0.00001 0.00004 0.00005 1.85737 A19 1.90727 -0.00000 -0.00001 0.00001 0.00001 1.90728 A20 1.95221 0.00001 -0.00001 0.00005 0.00004 1.95225 A21 1.93315 -0.00000 0.00001 -0.00004 -0.00003 1.93311 A22 1.89141 -0.00000 -0.00000 0.00002 0.00001 1.89143 A23 1.88953 -0.00000 0.00000 -0.00003 -0.00003 1.88950 A24 1.88876 -0.00000 0.00001 -0.00001 -0.00000 1.88876 A25 1.94046 0.00000 -0.00000 0.00001 0.00001 1.94048 A26 1.90914 -0.00000 -0.00000 -0.00001 -0.00002 1.90913 A27 1.93904 0.00000 0.00000 0.00002 0.00002 1.93906 A28 1.89061 -0.00000 -0.00000 -0.00000 -0.00000 1.89060 A29 1.89311 -0.00000 0.00000 -0.00001 -0.00001 1.89310 A30 1.89014 -0.00000 -0.00000 -0.00001 -0.00001 1.89013 D1 -3.10169 -0.00001 0.00014 0.00011 0.00024 -3.10145 D2 1.07525 0.00001 0.00011 0.00007 0.00019 1.07544 D3 -0.95137 0.00001 0.00010 0.00014 0.00024 -0.95113 D4 -1.01640 -0.00001 0.00013 0.00010 0.00023 -1.01617 D5 -3.12264 0.00001 0.00011 0.00006 0.00017 -3.12246 D6 1.13392 0.00001 0.00010 0.00013 0.00023 1.13415 D7 1.09856 -0.00001 0.00011 0.00011 0.00022 1.09878 D8 -1.00768 0.00001 0.00009 0.00008 0.00017 -1.00751 D9 -3.03431 0.00001 0.00008 0.00014 0.00022 -3.03409 D10 -0.95993 0.00008 -0.00000 0.00000 -0.00000 -0.95993 D11 3.13166 0.00004 0.00003 -0.00008 -0.00005 3.13161 D12 1.10584 0.00004 0.00001 -0.00009 -0.00008 1.10577 D13 1.17454 0.00004 0.00003 -0.00001 0.00002 1.17456 D14 -1.01706 0.00000 0.00007 -0.00009 -0.00002 -1.01708 D15 -3.04287 -0.00000 0.00004 -0.00010 -0.00006 -3.04293 D16 -3.12403 0.00004 0.00005 -0.00007 -0.00002 -3.12404 D17 0.96756 -0.00000 0.00009 -0.00015 -0.00006 0.96750 D18 -1.05825 -0.00000 0.00006 -0.00015 -0.00009 -1.05835 D19 -1.03842 -0.00002 0.00002 0.00004 0.00006 -1.03836 D20 1.05598 -0.00001 0.00000 0.00010 0.00011 1.05608 D21 -3.11859 -0.00001 0.00001 0.00010 0.00011 -3.11848 D22 1.14706 0.00000 0.00000 0.00007 0.00007 1.14713 D23 -3.04173 0.00000 -0.00001 0.00013 0.00012 -3.04161 D24 -0.93311 0.00000 -0.00000 0.00012 0.00012 -0.93299 D25 -3.11452 0.00001 0.00001 0.00010 0.00011 -3.11442 D26 -1.02012 0.00001 -0.00001 0.00016 0.00015 -1.01997 D27 1.08849 0.00001 0.00000 0.00015 0.00016 1.08865 D28 -0.96937 0.00001 0.00007 -0.00001 0.00006 -0.96931 D29 1.11784 0.00001 0.00007 -0.00001 0.00006 1.11790 D30 -3.07958 0.00001 0.00007 -0.00002 0.00005 -3.07953 D31 3.10196 -0.00001 0.00012 -0.00009 0.00002 3.10198 D32 -1.09401 -0.00001 0.00011 -0.00009 0.00002 -1.09399 D33 0.99175 -0.00001 0.00011 -0.00010 0.00001 0.99176 D34 1.07396 0.00001 0.00010 -0.00005 0.00006 1.07402 D35 -3.12200 0.00000 0.00010 -0.00005 0.00005 -3.12195 D36 -1.03625 0.00000 0.00010 -0.00005 0.00005 -1.03620 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-3.358619D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1003 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0965 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5288 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5297 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8671 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0979 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0925 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.094 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.9202 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1706 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.074 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.9619 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3922 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1588 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9262 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.319 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.5303 -DE/DX = 0.0 ! ! A10 A(3,2,11) 106.2293 -DE/DX = 0.0 ! ! A11 A(3,2,12) 107.9855 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.3153 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2751 -DE/DX = 0.0 ! ! A14 A(2,3,13) 110.5486 -DE/DX = 0.0 ! ! A15 A(2,3,17) 108.036 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.2017 -DE/DX = 0.0 ! ! A17 A(4,3,17) 107.0118 -DE/DX = 0.0 ! ! A18 A(13,3,17) 106.4167 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.2786 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8536 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7611 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3699 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2621 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.218 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1804 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3859 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.0986 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3237 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4674 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2973 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.7138 -DE/DX = 0.0 ! ! D2 D(8,1,2,11) 61.6075 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -54.5097 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -58.2352 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) -178.9138 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 64.9689 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 62.9428 -DE/DX = 0.0 ! ! D8 D(10,1,2,11) -57.7358 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) -173.8531 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -54.9998 -DE/DX = 0.0001 ! ! D11 D(1,2,3,13) 179.4309 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 63.3602 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 67.2962 -DE/DX = 0.0 ! ! D14 D(11,2,3,13) -58.2731 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -174.3437 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -178.9935 -DE/DX = 0.0 ! ! D17 D(12,2,3,13) 55.4372 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -60.6335 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.4972 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 60.503 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) -178.6821 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 65.7215 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -174.2783 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -53.4634 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) -178.4491 -DE/DX = 0.0 ! ! D26 D(17,3,4,6) -58.4489 -DE/DX = 0.0 ! ! D27 D(17,3,4,7) 62.366 -DE/DX = 0.0 ! ! D28 D(2,3,13,14) -55.5411 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 64.0478 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -176.4471 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 177.7291 -DE/DX = 0.0 ! ! D32 D(4,3,13,15) -62.682 -DE/DX = 0.0 ! ! D33 D(4,3,13,16) 56.8231 -DE/DX = 0.0 ! ! D34 D(17,3,13,14) 61.5335 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -178.8776 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -59.3725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01226963 RMS(Int)= 0.00788472 Iteration 2 RMS(Cart)= 0.00008819 RMS(Int)= 0.00788453 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00788453 Iteration 1 RMS(Cart)= 0.00823488 RMS(Int)= 0.00527912 Iteration 2 RMS(Cart)= 0.00552578 RMS(Int)= 0.00583234 Iteration 3 RMS(Cart)= 0.00370574 RMS(Int)= 0.00671041 Iteration 4 RMS(Cart)= 0.00248425 RMS(Int)= 0.00744999 Iteration 5 RMS(Cart)= 0.00166500 RMS(Int)= 0.00799419 Iteration 6 RMS(Cart)= 0.00111574 RMS(Int)= 0.00837621 Iteration 7 RMS(Cart)= 0.00074760 RMS(Int)= 0.00863888 Iteration 8 RMS(Cart)= 0.00050090 RMS(Int)= 0.00881758 Iteration 9 RMS(Cart)= 0.00033559 RMS(Int)= 0.00893845 Iteration 10 RMS(Cart)= 0.00022483 RMS(Int)= 0.00901992 Iteration 11 RMS(Cart)= 0.00015062 RMS(Int)= 0.00907472 Iteration 12 RMS(Cart)= 0.00010091 RMS(Int)= 0.00911152 Iteration 13 RMS(Cart)= 0.00006760 RMS(Int)= 0.00913621 Iteration 14 RMS(Cart)= 0.00004529 RMS(Int)= 0.00915278 Iteration 15 RMS(Cart)= 0.00003034 RMS(Int)= 0.00916388 Iteration 16 RMS(Cart)= 0.00002032 RMS(Int)= 0.00917133 Iteration 17 RMS(Cart)= 0.00001362 RMS(Int)= 0.00917631 Iteration 18 RMS(Cart)= 0.00000912 RMS(Int)= 0.00917965 Iteration 19 RMS(Cart)= 0.00000611 RMS(Int)= 0.00918189 Iteration 20 RMS(Cart)= 0.00000409 RMS(Int)= 0.00918339 Iteration 21 RMS(Cart)= 0.00000274 RMS(Int)= 0.00918440 Iteration 22 RMS(Cart)= 0.00000184 RMS(Int)= 0.00918507 Iteration 23 RMS(Cart)= 0.00000123 RMS(Int)= 0.00918552 Iteration 24 RMS(Cart)= 0.00000082 RMS(Int)= 0.00918583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781898 0.346028 0.968176 2 6 0 0.416299 -0.603808 0.889047 3 6 0 1.463563 -0.499798 2.012261 4 6 0 1.925285 0.937533 2.253870 5 1 0 2.380320 1.331378 1.335536 6 1 0 1.094757 1.589914 2.533820 7 1 0 2.673699 0.975557 3.050746 8 1 0 -1.462022 0.159514 0.129856 9 1 0 -1.342263 0.198855 1.896439 10 1 0 -0.478135 1.397100 0.915777 11 1 0 0.947273 -0.383150 -0.049106 12 1 0 0.095806 -1.650378 0.823232 13 6 0 2.615349 -1.474635 1.761314 14 1 0 2.247986 -2.498207 1.641900 15 1 0 3.141912 -1.187529 0.842001 16 1 0 3.332337 -1.457987 2.587190 17 17 0 0.654881 -1.034731 3.607871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531053 0.000000 3 C 2.616798 1.539218 0.000000 4 C 3.054787 2.552550 1.528883 0.000000 5 H 3.332490 2.793148 2.156758 1.097956 0.000000 6 H 2.742321 2.824535 2.185164 1.092589 1.776344 7 H 4.083449 3.501884 2.172453 1.093884 1.776126 8 H 1.095507 2.164976 3.540790 4.073155 4.194106 9 H 1.094230 2.179827 2.893819 3.369016 3.931264 10 H 1.095340 2.191884 2.927574 2.788928 2.889858 11 H 2.134619 1.100342 2.128237 2.829206 2.628776 12 H 2.185637 1.096521 2.146715 3.477212 3.791086 13 C 3.935120 2.520915 1.529670 2.556825 2.847847 14 H 4.209961 2.740551 2.178560 3.504705 3.844098 15 H 4.214736 2.787815 2.158550 2.826561 2.677404 16 H 4.775207 3.480890 2.177380 2.798109 3.202113 17 Cl 3.307388 2.763082 1.867108 2.708703 3.706631 6 7 8 9 10 6 H 0.000000 7 H 1.771357 0.000000 8 H 3.789750 5.128519 0.000000 9 H 2.877562 4.250134 1.771074 0.000000 10 H 2.264780 3.830124 1.765595 1.773191 0.000000 11 H 3.253650 3.799435 2.476130 3.060367 2.476303 12 H 3.797830 4.301498 2.486626 2.576718 3.102434 13 C 3.507196 2.769382 4.685835 4.299013 4.304815 14 H 4.340299 3.772680 4.807694 4.497646 4.809616 15 H 3.842823 3.126775 4.849524 4.810584 4.448650 16 H 3.781444 2.563362 5.625005 5.007409 5.046270 17 Cl 2.869816 2.902977 4.243122 2.905050 3.800644 11 12 13 14 15 11 H 0.000000 12 H 1.758362 0.000000 13 C 2.692849 2.694250 0.000000 14 H 3.004134 2.453755 1.094037 0.000000 15 H 2.501506 3.081127 1.097650 1.776744 0.000000 16 H 3.714008 3.691029 1.093810 1.775231 1.776259 17 Cl 3.726060 2.906165 2.728868 2.923147 3.722729 16 17 16 H 0.000000 17 Cl 2.896499 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0208946 2.3265628 1.8954184 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4782127281 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.09D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.002556 -0.011037 0.017404 Rot= 0.999996 0.000261 -0.002629 -0.000921 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370935944 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002147856 -0.002820566 0.002012541 2 6 0.002526334 0.002830525 -0.002878628 3 6 -0.004885318 0.001591249 0.001493867 4 6 0.004810390 -0.001171768 -0.001920659 5 1 0.000314193 0.000480753 -0.000109572 6 1 0.000341192 -0.000894492 -0.000010593 7 1 0.000187890 0.000082480 -0.000075407 8 1 -0.000070223 -0.000107585 0.000102745 9 1 -0.000556675 0.000333066 0.000185307 10 1 0.000200098 -0.000661549 -0.000263126 11 1 0.002001601 -0.001922515 0.000018697 12 1 -0.002417072 0.001202696 0.000046817 13 6 0.001212402 0.003153566 0.000595967 14 1 -0.000379827 0.000352014 0.000095697 15 1 0.000055508 0.000014408 -0.000022730 16 1 0.000107902 -0.000051575 0.000012909 17 17 -0.001300538 -0.002410708 0.000716167 ------------------------------------------------------------------- Cartesian Forces: Max 0.004885318 RMS 0.001618172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005654255 RMS 0.001294607 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00356 0.00455 0.01672 0.04021 Eigenvalues --- 0.04430 0.04978 0.05186 0.05259 0.05319 Eigenvalues --- 0.05480 0.05656 0.07151 0.07844 0.07935 Eigenvalues --- 0.11658 0.12984 0.13217 0.13772 0.13978 Eigenvalues --- 0.14976 0.15471 0.15682 0.16297 0.16716 Eigenvalues --- 0.17900 0.18768 0.19852 0.23513 0.28392 Eigenvalues --- 0.29032 0.31061 0.33065 0.33471 0.33698 Eigenvalues --- 0.33985 0.34010 0.34121 0.34214 0.34354 Eigenvalues --- 0.34552 0.34665 0.34839 0.354231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07448249D-04 EMin= 2.37443624D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03016080 RMS(Int)= 0.00047535 Iteration 2 RMS(Cart)= 0.00052964 RMS(Int)= 0.00008905 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008905 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000305 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000338 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89327 0.00010 0.00000 -0.00041 -0.00041 2.89286 R2 2.07021 -0.00002 0.00000 -0.00006 -0.00006 2.07015 R3 2.06780 0.00040 0.00000 0.00078 0.00078 2.06858 R4 2.06989 -0.00057 0.00000 -0.00057 -0.00057 2.06932 R5 2.90870 0.00096 0.00000 -0.00079 -0.00079 2.90791 R6 2.07935 0.00056 0.00000 0.00068 0.00068 2.08003 R7 2.07212 -0.00044 0.00000 -0.00063 -0.00063 2.07150 R8 2.88917 -0.00004 0.00000 -0.00118 -0.00118 2.88799 R9 2.89066 -0.00157 0.00000 -0.00124 -0.00124 2.88942 R10 3.52832 0.00187 0.00000 0.00581 0.00581 3.53413 R11 2.07484 0.00039 0.00000 0.00048 0.00048 2.07531 R12 2.06469 -0.00080 0.00000 -0.00082 -0.00082 2.06387 R13 2.06714 0.00008 0.00000 0.00005 0.00005 2.06720 R14 2.06743 -0.00021 0.00000 0.00012 0.00012 2.06755 R15 2.07426 0.00005 0.00000 -0.00010 -0.00010 2.07416 R16 2.06700 0.00008 0.00000 -0.00012 -0.00012 2.06688 A1 1.91845 -0.00007 0.00000 0.00023 0.00023 1.91868 A2 1.94033 0.00094 0.00000 0.00098 0.00098 1.94131 A3 1.95606 -0.00073 0.00000 -0.00120 -0.00120 1.95486 A4 1.88424 -0.00034 0.00000 -0.00121 -0.00121 1.88302 A5 1.87437 0.00020 0.00000 0.00006 0.00006 1.87443 A6 1.88774 -0.00002 0.00000 0.00111 0.00111 1.88885 A7 2.04074 0.00105 0.00000 -0.00094 -0.00113 2.03961 A8 1.87266 0.00260 0.00000 0.02927 0.02933 1.90199 A9 1.94602 -0.00324 0.00000 -0.02722 -0.02720 1.91883 A10 1.85490 -0.00176 0.00000 -0.00057 -0.00076 1.85414 A11 1.88300 0.00132 0.00000 0.00227 0.00204 1.88505 A12 1.85591 0.00002 0.00000 -0.00126 -0.00105 1.85486 A13 1.96527 0.00329 0.00000 0.01731 0.01717 1.98244 A14 1.92787 0.00145 0.00000 0.00375 0.00384 1.93171 A15 1.88554 -0.00211 0.00000 -0.00815 -0.00839 1.87715 A16 1.97976 -0.00565 0.00000 -0.03312 -0.03304 1.94672 A17 1.83910 0.00249 0.00000 0.02203 0.02196 1.86106 A18 1.85849 0.00052 0.00000 -0.00108 -0.00091 1.85757 A19 1.90732 0.00075 0.00000 0.00133 0.00133 1.90866 A20 1.95225 -0.00082 0.00000 -0.00019 -0.00019 1.95206 A21 1.93309 0.00014 0.00000 -0.00119 -0.00119 1.93191 A22 1.89142 0.00010 0.00000 0.00023 0.00023 1.89165 A23 1.88945 -0.00036 0.00000 -0.00064 -0.00064 1.88880 A24 1.88879 0.00020 0.00000 0.00045 0.00045 1.88925 A25 1.94047 -0.00076 0.00000 -0.00017 -0.00017 1.94030 A26 1.90913 0.00013 0.00000 -0.00010 -0.00010 1.90903 A27 1.93906 0.00026 0.00000 0.00015 0.00015 1.93921 A28 1.89060 0.00025 0.00000 -0.00005 -0.00005 1.89056 A29 1.89311 0.00022 0.00000 -0.00011 -0.00011 1.89300 A30 1.89013 -0.00008 0.00000 0.00029 0.00029 1.89043 D1 -3.11936 0.00014 0.00000 0.03347 0.03346 -3.08590 D2 1.08390 -0.00022 0.00000 0.01269 0.01257 1.09648 D3 -0.94167 -0.00003 0.00000 0.01160 0.01173 -0.92994 D4 -1.03413 0.00026 0.00000 0.03274 0.03273 -1.00140 D5 -3.11404 -0.00010 0.00000 0.01196 0.01183 -3.10221 D6 1.14356 0.00009 0.00000 0.01086 0.01099 1.15455 D7 1.08087 0.00040 0.00000 0.03402 0.03401 1.11488 D8 -0.99905 0.00004 0.00000 0.01324 0.01312 -0.98593 D9 -3.02462 0.00023 0.00000 0.01214 0.01227 -3.01235 D10 -0.87267 -0.00433 0.00000 0.00000 0.00001 -0.87266 D11 -3.10590 -0.00054 0.00000 0.02769 0.02770 -3.07820 D12 1.15096 -0.00074 0.00000 0.03162 0.03153 1.18249 D13 1.21674 -0.00166 0.00000 0.03659 0.03659 1.25333 D14 -1.01648 0.00213 0.00000 0.06427 0.06428 -0.95220 D15 -3.04281 0.00193 0.00000 0.06821 0.06811 -2.97470 D16 -3.08179 -0.00188 0.00000 0.03591 0.03597 -3.04582 D17 0.96817 0.00192 0.00000 0.06360 0.06366 1.03183 D18 -1.05816 0.00171 0.00000 0.06753 0.06749 -0.99067 D19 -1.05337 0.00030 0.00000 0.01743 0.01758 -1.03579 D20 1.04110 0.00040 0.00000 0.01848 0.01864 1.05973 D21 -3.13344 0.00019 0.00000 0.01811 0.01827 -3.11518 D22 1.15227 0.00034 0.00000 0.00950 0.00954 1.16181 D23 -3.03645 0.00044 0.00000 0.01055 0.01059 -3.02585 D24 -0.92780 0.00023 0.00000 0.01018 0.01022 -0.91757 D25 -3.10467 -0.00043 0.00000 0.00462 0.00443 -3.10024 D26 -1.01020 -0.00032 0.00000 0.00568 0.00548 -1.00472 D27 1.09845 -0.00053 0.00000 0.00531 0.00511 1.10356 D28 -0.96477 0.00086 0.00000 0.01305 0.01312 -0.95165 D29 1.12244 0.00079 0.00000 0.01282 0.01289 1.13533 D30 -3.07499 0.00093 0.00000 0.01321 0.01328 -3.06171 D31 3.09314 -0.00026 0.00000 0.01310 0.01312 3.10626 D32 -1.10283 -0.00034 0.00000 0.01287 0.01289 -1.08995 D33 0.98292 -0.00020 0.00000 0.01326 0.01327 0.99619 D34 1.07835 -0.00059 0.00000 0.00471 0.00463 1.08298 D35 -3.11762 -0.00066 0.00000 0.00448 0.00440 -3.11322 D36 -1.03187 -0.00052 0.00000 0.00487 0.00479 -1.02708 Item Value Threshold Converged? Maximum Force 0.003715 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.100327 0.001800 NO RMS Displacement 0.030153 0.001200 NO Predicted change in Energy=-4.683814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785408 0.350026 0.957408 2 6 0 0.407137 -0.607351 0.888722 3 6 0 1.451343 -0.499092 2.013809 4 6 0 1.935667 0.928768 2.263237 5 1 0 2.386193 1.326165 1.343908 6 1 0 1.117945 1.589341 2.559507 7 1 0 2.693890 0.947549 3.051520 8 1 0 -1.481967 0.138241 0.138860 9 1 0 -1.330226 0.237527 1.900150 10 1 0 -0.477386 1.396571 0.862687 11 1 0 0.950449 -0.435331 -0.052961 12 1 0 0.052743 -1.644089 0.853967 13 6 0 2.619873 -1.451837 1.759443 14 1 0 2.268986 -2.478320 1.617073 15 1 0 3.152810 -1.140388 0.851866 16 1 0 3.326601 -1.440032 2.594116 17 17 0 0.636498 -1.072093 3.596618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530834 0.000000 3 C 2.615347 1.538800 0.000000 4 C 3.073172 2.566195 1.528257 0.000000 5 H 3.340851 2.803987 2.157377 1.098209 0.000000 6 H 2.779456 2.849952 2.184146 1.092155 1.776343 7 H 4.104614 3.510648 2.171068 1.093913 1.775941 8 H 1.095476 2.164928 3.539200 4.100992 4.222081 9 H 1.094644 2.180650 2.879697 3.357932 3.912328 10 H 1.095037 2.190608 2.939153 2.828994 2.904585 11 H 2.156579 1.100703 2.127557 2.862899 2.667484 12 H 2.165570 1.096188 2.147634 3.485834 3.808864 13 C 3.935214 2.523393 1.529015 2.527692 2.818612 14 H 4.214739 2.738157 2.177908 3.483802 3.816079 15 H 4.212130 2.797178 2.157861 2.784746 2.629390 16 H 4.774070 3.482097 2.176860 2.766838 3.177929 17 Cl 3.318082 2.757043 1.870183 2.732982 3.726631 6 7 8 9 10 6 H 0.000000 7 H 1.771320 0.000000 8 H 3.837286 5.155225 0.000000 9 H 2.873273 4.245385 1.770601 0.000000 10 H 2.336972 3.879382 1.765362 1.773993 0.000000 11 H 3.309432 3.819652 2.506477 3.077152 2.496596 12 H 3.807702 4.303659 2.458335 2.558824 3.086540 13 C 3.484918 2.726169 4.688254 4.298492 4.302396 14 H 4.331160 3.738283 4.806366 4.517774 4.808996 15 H 3.808955 3.067339 4.860496 4.805743 4.428837 16 H 3.749195 2.511989 5.625082 4.998183 5.051187 17 Cl 2.896657 2.934101 4.231889 2.908798 3.848301 11 12 13 14 15 11 H 0.000000 12 H 1.757695 0.000000 13 C 2.665533 2.728920 0.000000 14 H 2.949806 2.487972 1.094101 0.000000 15 H 2.483185 3.140722 1.097596 1.776723 0.000000 16 H 3.696287 3.713207 1.093747 1.775163 1.776352 17 Cl 3.717991 2.861832 2.730054 2.925934 3.724265 16 17 16 H 0.000000 17 Cl 2.894312 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0097088 2.3274696 1.8853157 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.1961459792 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005807 0.017455 -0.006450 Rot= 0.999985 -0.004803 0.002363 -0.001195 Ang= -0.63 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371397063 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503394 -0.000736270 0.000588342 2 6 0.001141741 0.000965865 -0.001394863 3 6 -0.001348302 -0.000264849 0.001336399 4 6 0.000845617 -0.000133849 -0.000709882 5 1 -0.000025273 -0.000011433 0.000017793 6 1 -0.000062870 -0.000000155 -0.000021778 7 1 -0.000018791 0.000012293 -0.000014720 8 1 -0.000018670 -0.000011524 0.000026394 9 1 -0.000011978 0.000022633 0.000007542 10 1 0.000016429 0.000013698 0.000041448 11 1 -0.000006413 -0.000081823 0.000013175 12 1 -0.000101014 0.000125523 -0.000016448 13 6 0.000040740 0.000071039 0.000055462 14 1 -0.000008148 0.000018080 -0.000015660 15 1 0.000017042 0.000025098 -0.000014204 16 1 0.000003782 -0.000007117 0.000005872 17 17 0.000039501 -0.000007208 0.000095126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394863 RMS 0.000449410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904686 RMS 0.000183124 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.61D-04 DEPred=-4.68D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.2810D+00 5.3730D-01 Trust test= 9.84D-01 RLast= 1.79D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00357 0.00455 0.01673 0.04027 Eigenvalues --- 0.04450 0.04977 0.05188 0.05259 0.05321 Eigenvalues --- 0.05485 0.05655 0.07174 0.07867 0.07921 Eigenvalues --- 0.11591 0.12988 0.13210 0.13803 0.13972 Eigenvalues --- 0.14973 0.15503 0.15702 0.16302 0.16662 Eigenvalues --- 0.17901 0.18786 0.19948 0.23525 0.28377 Eigenvalues --- 0.29040 0.31079 0.33037 0.33468 0.33700 Eigenvalues --- 0.33988 0.34010 0.34122 0.34216 0.34357 Eigenvalues --- 0.34549 0.34665 0.34836 0.354481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.30537173D-06 EMin= 2.38990786D-03 Quartic linear search produced a step of 0.01713. Iteration 1 RMS(Cart)= 0.00194917 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89286 -0.00001 -0.00001 0.00010 0.00010 2.89295 R2 2.07015 -0.00001 -0.00000 -0.00002 -0.00002 2.07013 R3 2.06858 0.00001 0.00001 0.00003 0.00005 2.06862 R4 2.06932 0.00001 -0.00001 0.00003 0.00002 2.06934 R5 2.90791 0.00017 -0.00001 0.00069 0.00068 2.90859 R6 2.08003 -0.00003 0.00001 -0.00022 -0.00020 2.07982 R7 2.07150 -0.00009 -0.00001 -0.00021 -0.00023 2.07127 R8 2.88799 -0.00001 -0.00002 0.00024 0.00022 2.88820 R9 2.88942 -0.00003 -0.00002 -0.00008 -0.00010 2.88932 R10 3.53413 0.00007 0.00010 -0.00036 -0.00026 3.53388 R11 2.07531 -0.00003 0.00001 -0.00012 -0.00011 2.07521 R12 2.06387 0.00004 -0.00001 0.00013 0.00011 2.06398 R13 2.06720 -0.00002 0.00000 -0.00009 -0.00009 2.06711 R14 2.06755 -0.00001 0.00000 0.00001 0.00001 2.06756 R15 2.07416 0.00003 -0.00000 0.00008 0.00008 2.07423 R16 2.06688 0.00001 -0.00000 -0.00000 -0.00001 2.06688 A1 1.91868 0.00002 0.00000 0.00040 0.00040 1.91908 A2 1.94131 0.00002 0.00002 -0.00029 -0.00027 1.94104 A3 1.95486 -0.00002 -0.00002 0.00020 0.00018 1.95504 A4 1.88302 -0.00002 -0.00002 -0.00024 -0.00026 1.88277 A5 1.87443 0.00002 0.00000 0.00026 0.00026 1.87469 A6 1.88885 -0.00002 0.00002 -0.00034 -0.00032 1.88853 A7 2.03961 -0.00026 -0.00002 -0.00141 -0.00143 2.03818 A8 1.90199 0.00047 0.00050 0.00088 0.00139 1.90338 A9 1.91883 -0.00037 -0.00047 -0.00075 -0.00121 1.91761 A10 1.85414 0.00006 -0.00001 0.00064 0.00063 1.85477 A11 1.88505 0.00018 0.00003 0.00063 0.00066 1.88571 A12 1.85486 -0.00005 -0.00002 0.00017 0.00016 1.85502 A13 1.98244 -0.00004 0.00029 -0.00139 -0.00110 1.98134 A14 1.93171 0.00014 0.00007 0.00052 0.00059 1.93230 A15 1.87715 0.00007 -0.00014 0.00104 0.00089 1.87804 A16 1.94672 -0.00041 -0.00057 -0.00025 -0.00081 1.94590 A17 1.86106 0.00031 0.00038 -0.00001 0.00037 1.86143 A18 1.85757 -0.00005 -0.00002 0.00023 0.00021 1.85779 A19 1.90866 -0.00001 0.00002 -0.00021 -0.00018 1.90848 A20 1.95206 -0.00007 -0.00000 -0.00035 -0.00036 1.95170 A21 1.93191 0.00004 -0.00002 0.00040 0.00038 1.93228 A22 1.89165 0.00001 0.00000 -0.00018 -0.00017 1.89147 A23 1.88880 0.00000 -0.00001 0.00021 0.00020 1.88900 A24 1.88925 0.00002 0.00001 0.00014 0.00015 1.88940 A25 1.94030 -0.00001 -0.00000 0.00005 0.00005 1.94034 A26 1.90903 -0.00001 -0.00000 -0.00015 -0.00015 1.90888 A27 1.93921 0.00001 0.00000 0.00005 0.00005 1.93926 A28 1.89056 0.00001 -0.00000 -0.00003 -0.00003 1.89053 A29 1.89300 0.00001 -0.00000 0.00010 0.00010 1.89309 A30 1.89043 -0.00000 0.00000 -0.00002 -0.00001 1.89041 D1 -3.08590 0.00019 0.00057 0.00201 0.00259 -3.08331 D2 1.09648 -0.00008 0.00022 0.00145 0.00166 1.09814 D3 -0.92994 -0.00008 0.00020 0.00116 0.00136 -0.92858 D4 -1.00140 0.00018 0.00056 0.00179 0.00235 -0.99905 D5 -3.10221 -0.00008 0.00020 0.00122 0.00143 -3.10078 D6 1.15455 -0.00008 0.00019 0.00093 0.00113 1.15568 D7 1.11488 0.00016 0.00058 0.00129 0.00187 1.11675 D8 -0.98593 -0.00010 0.00022 0.00072 0.00094 -0.98499 D9 -3.01235 -0.00011 0.00021 0.00043 0.00064 -3.01171 D10 -0.87266 -0.00090 0.00000 0.00000 -0.00000 -0.87266 D11 -3.07820 -0.00044 0.00047 0.00101 0.00148 -3.07672 D12 1.18249 -0.00050 0.00054 -0.00014 0.00040 1.18289 D13 1.25333 -0.00042 0.00063 0.00072 0.00135 1.25469 D14 -0.95220 0.00004 0.00110 0.00173 0.00283 -0.94937 D15 -2.97470 -0.00002 0.00117 0.00059 0.00175 -2.97295 D16 -3.04582 -0.00036 0.00062 0.00152 0.00214 -3.04368 D17 1.03183 0.00010 0.00109 0.00253 0.00362 1.03545 D18 -0.99067 0.00004 0.00116 0.00138 0.00254 -0.98813 D19 -1.03579 0.00016 0.00030 -0.00002 0.00028 -1.03551 D20 1.05973 0.00013 0.00032 -0.00061 -0.00028 1.05945 D21 -3.11518 0.00014 0.00031 -0.00039 -0.00008 -3.11525 D22 1.16181 -0.00001 0.00016 -0.00064 -0.00047 1.16134 D23 -3.02585 -0.00004 0.00018 -0.00122 -0.00104 -3.02689 D24 -0.91757 -0.00003 0.00018 -0.00100 -0.00083 -0.91840 D25 -3.10024 -0.00011 0.00008 -0.00050 -0.00043 -3.10066 D26 -1.00472 -0.00014 0.00009 -0.00108 -0.00099 -1.00571 D27 1.10356 -0.00013 0.00009 -0.00087 -0.00079 1.10278 D28 -0.95165 -0.00011 0.00022 0.00142 0.00164 -0.95001 D29 1.13533 -0.00012 0.00022 0.00132 0.00154 1.13687 D30 -3.06171 -0.00012 0.00023 0.00123 0.00146 -3.06026 D31 3.10626 0.00014 0.00022 0.00304 0.00327 3.10953 D32 -1.08995 0.00013 0.00022 0.00294 0.00316 -1.08678 D33 0.99619 0.00013 0.00023 0.00285 0.00308 0.99927 D34 1.08298 0.00001 0.00008 0.00305 0.00313 1.08611 D35 -3.11322 0.00001 0.00008 0.00295 0.00302 -3.11019 D36 -1.02708 0.00001 0.00008 0.00286 0.00294 -1.02414 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005289 0.001800 NO RMS Displacement 0.001949 0.001200 NO Predicted change in Energy=-1.288402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784388 0.350807 0.957811 2 6 0 0.407065 -0.607923 0.887916 3 6 0 1.450866 -0.500156 2.013918 4 6 0 1.934621 0.928152 2.262587 5 1 0 2.385120 1.324966 1.343062 6 1 0 1.116192 1.588456 2.557721 7 1 0 2.692411 0.948165 3.051193 8 1 0 -1.483031 0.139102 0.141034 9 1 0 -1.327427 0.239611 1.901762 10 1 0 -0.475574 1.397030 0.861977 11 1 0 0.950640 -0.437518 -0.053784 12 1 0 0.050272 -1.643730 0.853743 13 6 0 2.620537 -1.451497 1.759867 14 1 0 2.270716 -2.477953 1.614667 15 1 0 3.154869 -1.137699 0.853872 16 1 0 3.325749 -1.440817 2.595833 17 17 0 0.636511 -1.073340 3.596752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530885 0.000000 3 C 2.614548 1.539160 0.000000 4 C 3.070632 2.565672 1.528372 0.000000 5 H 3.338141 2.802841 2.157301 1.098152 0.000000 6 H 2.775553 2.848717 2.184040 1.092214 1.776232 7 H 4.102099 3.510552 2.171407 1.093867 1.775983 8 H 1.095465 2.165258 3.538940 4.099260 4.220632 9 H 1.094668 2.180518 2.877281 3.353393 3.908087 10 H 1.095049 2.190790 2.938954 2.826764 2.901759 11 H 2.157569 1.100595 2.128272 2.863363 2.667445 12 H 2.164640 1.096069 2.148355 3.485713 3.808425 13 C 3.935112 2.524158 1.528961 2.527041 2.817426 14 H 4.215092 2.738316 2.177897 3.483434 3.814321 15 H 4.212387 2.798616 2.157729 2.782306 2.626126 16 H 4.773495 3.482729 2.176845 2.767364 3.178643 17 Cl 3.318307 2.758089 1.870048 2.733324 3.726745 6 7 8 9 10 6 H 0.000000 7 H 1.771426 0.000000 8 H 3.833662 5.153438 0.000000 9 H 2.867218 4.240559 1.770445 0.000000 10 H 2.333647 3.876889 1.765534 1.773816 0.000000 11 H 3.309371 3.820309 2.508625 3.077702 2.497653 12 H 3.806147 4.304370 2.457125 2.558002 3.085904 13 C 3.484385 2.725998 4.689338 4.297255 4.301885 14 H 4.331045 3.738946 4.807409 4.518209 4.808757 15 H 3.806734 3.064786 4.862970 4.804793 4.427758 16 H 3.749678 2.513106 5.625526 4.995760 5.050711 17 Cl 2.897385 2.934424 4.231366 2.907557 3.849475 11 12 13 14 15 11 H 0.000000 12 H 1.757616 0.000000 13 C 2.665715 2.732082 0.000000 14 H 2.947830 2.491045 1.094107 0.000000 15 H 2.484496 3.145567 1.097637 1.776743 0.000000 16 H 3.697055 3.715481 1.093744 1.775227 1.776375 17 Cl 3.718785 2.862363 2.730112 2.927836 3.724200 16 17 16 H 0.000000 17 Cl 2.892902 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0104818 2.3275204 1.8850621 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.1968888760 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000215 -0.000078 0.000063 Rot= 1.000000 -0.000110 0.000032 -0.000036 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371398349 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506393 -0.000665259 0.000515332 2 6 0.001009562 0.000932331 -0.001024439 3 6 -0.001206853 -0.000130788 0.001145851 4 6 0.000694758 -0.000125327 -0.000638076 5 1 -0.000000837 -0.000002067 -0.000000388 6 1 0.000000251 -0.000002388 0.000004286 7 1 0.000001617 -0.000003223 0.000001480 8 1 0.000001413 -0.000001631 -0.000001401 9 1 0.000000128 -0.000000690 -0.000001332 10 1 0.000000493 -0.000001239 0.000001073 11 1 -0.000007232 -0.000003163 0.000000436 12 1 -0.000004218 -0.000000910 -0.000002332 13 6 0.000000860 -0.000002466 -0.000006967 14 1 0.000000534 -0.000000313 -0.000000406 15 1 -0.000000234 0.000002028 0.000001792 16 1 0.000000951 -0.000001635 0.000000674 17 17 0.000015203 0.000006739 0.000004416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206853 RMS 0.000385907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835042 RMS 0.000160593 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-06 DEPred=-1.29D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 1.2810D+00 3.6045D-02 Trust test= 9.98D-01 RLast= 1.20D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00239 0.00355 0.00457 0.01650 0.04023 Eigenvalues --- 0.04461 0.04977 0.05187 0.05260 0.05327 Eigenvalues --- 0.05485 0.05657 0.07138 0.07797 0.07890 Eigenvalues --- 0.11628 0.12980 0.13216 0.13792 0.14014 Eigenvalues --- 0.14977 0.15473 0.15713 0.16315 0.16658 Eigenvalues --- 0.17902 0.18781 0.19998 0.24012 0.28331 Eigenvalues --- 0.29040 0.31110 0.33026 0.33504 0.33708 Eigenvalues --- 0.33987 0.34009 0.34117 0.34235 0.34350 Eigenvalues --- 0.34545 0.34667 0.34837 0.356301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.50578149D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02144 -0.02144 Iteration 1 RMS(Cart)= 0.00014339 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89295 -0.00000 0.00000 -0.00002 -0.00001 2.89294 R2 2.07013 0.00000 -0.00000 0.00000 0.00000 2.07013 R3 2.06862 -0.00000 0.00000 -0.00000 0.00000 2.06862 R4 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 R5 2.90859 0.00002 0.00001 0.00003 0.00005 2.90864 R6 2.07982 -0.00000 -0.00000 -0.00001 -0.00002 2.07981 R7 2.07127 0.00000 -0.00000 0.00001 0.00001 2.07128 R8 2.88820 -0.00001 0.00000 -0.00001 -0.00000 2.88820 R9 2.88932 0.00000 -0.00000 0.00002 0.00002 2.88934 R10 3.53388 -0.00000 -0.00001 -0.00007 -0.00008 3.53380 R11 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 R12 2.06398 -0.00000 0.00000 -0.00000 0.00000 2.06399 R13 2.06711 0.00000 -0.00000 0.00001 0.00001 2.06711 R14 2.06756 0.00000 0.00000 0.00000 0.00000 2.06756 R15 2.07423 -0.00000 0.00000 -0.00001 -0.00000 2.07423 R16 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 A1 1.91908 -0.00000 0.00001 -0.00004 -0.00003 1.91904 A2 1.94104 0.00000 -0.00001 0.00001 0.00001 1.94104 A3 1.95504 -0.00000 0.00000 0.00000 0.00000 1.95504 A4 1.88277 0.00000 -0.00001 0.00001 0.00001 1.88277 A5 1.87469 0.00000 0.00001 0.00001 0.00001 1.87471 A6 1.88853 0.00000 -0.00001 0.00001 0.00000 1.88853 A7 2.03818 0.00003 -0.00003 0.00013 0.00010 2.03828 A8 1.90338 0.00033 0.00003 -0.00005 -0.00002 1.90336 A9 1.91761 -0.00034 -0.00003 -0.00004 -0.00007 1.91754 A10 1.85477 -0.00001 0.00001 0.00002 0.00003 1.85480 A11 1.88571 0.00001 0.00001 -0.00003 -0.00002 1.88569 A12 1.85502 0.00000 0.00000 -0.00004 -0.00003 1.85499 A13 1.98134 0.00011 -0.00002 -0.00000 -0.00003 1.98132 A14 1.93230 0.00000 0.00001 -0.00007 -0.00006 1.93224 A15 1.87804 0.00002 0.00002 0.00010 0.00012 1.87816 A16 1.94590 -0.00036 -0.00002 0.00003 0.00001 1.94592 A17 1.86143 0.00026 0.00001 -0.00006 -0.00005 1.86138 A18 1.85779 -0.00001 0.00000 0.00001 0.00001 1.85780 A19 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A20 1.95170 0.00000 -0.00001 -0.00001 -0.00002 1.95169 A21 1.93228 -0.00000 0.00001 -0.00003 -0.00002 1.93226 A22 1.89147 0.00000 -0.00000 0.00003 0.00002 1.89150 A23 1.88900 0.00000 0.00000 0.00001 0.00001 1.88901 A24 1.88940 0.00000 0.00000 -0.00000 0.00000 1.88940 A25 1.94034 0.00000 0.00000 0.00000 0.00000 1.94035 A26 1.90888 -0.00000 -0.00000 -0.00000 -0.00001 1.90887 A27 1.93926 0.00000 0.00000 -0.00000 -0.00000 1.93926 A28 1.89053 0.00000 -0.00000 0.00001 0.00001 1.89054 A29 1.89309 -0.00000 0.00000 -0.00001 -0.00001 1.89309 A30 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 D1 -3.08331 0.00017 0.00006 -0.00005 0.00000 -3.08331 D2 1.09814 -0.00009 0.00004 -0.00013 -0.00009 1.09804 D3 -0.92858 -0.00008 0.00003 -0.00003 0.00000 -0.92858 D4 -0.99905 0.00017 0.00005 -0.00006 -0.00001 -0.99905 D5 -3.10078 -0.00009 0.00003 -0.00013 -0.00010 -3.10089 D6 1.15568 -0.00009 0.00002 -0.00003 -0.00001 1.15567 D7 1.11675 0.00017 0.00004 -0.00003 0.00001 1.11676 D8 -0.98499 -0.00009 0.00002 -0.00011 -0.00009 -0.98507 D9 -3.01171 -0.00008 0.00001 -0.00001 0.00001 -3.01170 D10 -0.87266 -0.00084 -0.00000 0.00000 -0.00000 -0.87266 D11 -3.07672 -0.00044 0.00003 0.00002 0.00005 -3.07666 D12 1.18289 -0.00044 0.00001 -0.00001 -0.00000 1.18289 D13 1.25469 -0.00040 0.00003 0.00003 0.00006 1.25474 D14 -0.94937 -0.00000 0.00006 0.00005 0.00011 -0.94926 D15 -2.97295 -0.00000 0.00004 0.00002 0.00006 -2.97289 D16 -3.04368 -0.00040 0.00005 -0.00002 0.00003 -3.04366 D17 1.03545 -0.00001 0.00008 0.00001 0.00008 1.03553 D18 -0.98813 -0.00000 0.00005 -0.00003 0.00003 -0.98810 D19 -1.03551 0.00015 0.00001 0.00027 0.00028 -1.03523 D20 1.05945 0.00016 -0.00001 0.00030 0.00030 1.05975 D21 -3.11525 0.00015 -0.00000 0.00028 0.00028 -3.11498 D22 1.16134 -0.00005 -0.00001 0.00019 0.00018 1.16152 D23 -3.02689 -0.00005 -0.00002 0.00023 0.00021 -3.02669 D24 -0.91840 -0.00005 -0.00002 0.00020 0.00018 -0.91822 D25 -3.10066 -0.00010 -0.00001 0.00019 0.00018 -3.10049 D26 -1.00571 -0.00010 -0.00002 0.00022 0.00020 -1.00551 D27 1.10278 -0.00010 -0.00002 0.00019 0.00018 1.10295 D28 -0.95001 -0.00005 0.00004 0.00002 0.00006 -0.94995 D29 1.13687 -0.00005 0.00003 0.00004 0.00007 1.13694 D30 -3.06026 -0.00005 0.00003 0.00004 0.00007 -3.06019 D31 3.10953 0.00008 0.00007 0.00006 0.00013 3.10966 D32 -1.08678 0.00008 0.00007 0.00008 0.00015 -1.08663 D33 0.99927 0.00008 0.00007 0.00007 0.00014 0.99942 D34 1.08611 -0.00003 0.00007 0.00011 0.00018 1.08629 D35 -3.11019 -0.00003 0.00006 0.00013 0.00019 -3.11000 D36 -1.02414 -0.00003 0.00006 0.00013 0.00019 -1.02395 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.278137D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,10) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1006 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5284 -DE/DX = 0.0 ! ! R9 R(3,13) 1.529 -DE/DX = 0.0 ! ! R10 R(3,17) 1.87 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0982 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0922 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.9551 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2132 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0155 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8746 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4121 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2048 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.779 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.0556 -DE/DX = 0.0003 ! ! A9 A(1,2,12) 109.8711 -DE/DX = -0.0003 ! ! A10 A(3,2,11) 106.2705 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.0431 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2848 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5225 -DE/DX = 0.0001 ! ! A14 A(2,3,13) 110.7125 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.6035 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.4921 -DE/DX = -0.0004 ! ! A17 A(4,3,17) 106.6522 -DE/DX = 0.0003 ! ! A18 A(13,3,17) 106.4434 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.3476 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8245 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7117 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3734 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2317 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2545 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1735 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3706 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.1113 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3194 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4663 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3127 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.6607 -DE/DX = 0.0002 ! ! D2 D(8,1,2,11) 62.9186 -DE/DX = -0.0001 ! ! D3 D(8,1,2,12) -53.2039 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -57.2412 -DE/DX = 0.0002 ! ! D5 D(9,1,2,11) -177.6619 -DE/DX = -0.0001 ! ! D6 D(9,1,2,12) 66.2156 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 63.9852 -DE/DX = 0.0002 ! ! D8 D(10,1,2,11) -56.4355 -DE/DX = -0.0001 ! ! D9 D(10,1,2,12) -172.558 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -49.9998 -DE/DX = -0.0008 ! ! D11 D(1,2,3,13) -176.2829 -DE/DX = -0.0004 ! ! D12 D(1,2,3,17) 67.7748 -DE/DX = -0.0004 ! ! D13 D(11,2,3,4) 71.8882 -DE/DX = -0.0004 ! ! D14 D(11,2,3,13) -54.3949 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -170.3372 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -174.3903 -DE/DX = -0.0004 ! ! D17 D(12,2,3,13) 59.3267 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -56.6156 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.3302 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) 60.7018 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) -178.4907 -DE/DX = 0.0002 ! ! D22 D(13,3,4,5) 66.5399 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -173.4281 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) -52.6207 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) -177.655 -DE/DX = -0.0001 ! ! D26 D(17,3,4,6) -57.623 -DE/DX = -0.0001 ! ! D27 D(17,3,4,7) 63.1844 -DE/DX = -0.0001 ! ! D28 D(2,3,13,14) -54.4314 -DE/DX = 0.0 ! ! D29 D(2,3,13,15) 65.1379 -DE/DX = 0.0 ! ! D30 D(2,3,13,16) -175.3398 -DE/DX = 0.0 ! ! D31 D(4,3,13,14) 178.1627 -DE/DX = 0.0001 ! ! D32 D(4,3,13,15) -62.268 -DE/DX = 0.0001 ! ! D33 D(4,3,13,16) 57.2542 -DE/DX = 0.0001 ! ! D34 D(17,3,13,14) 62.2296 -DE/DX = 0.0 ! ! D35 D(17,3,13,15) -178.201 -DE/DX = 0.0 ! ! D36 D(17,3,13,16) -58.6788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01223121 RMS(Int)= 0.00788697 Iteration 2 RMS(Cart)= 0.00008763 RMS(Int)= 0.00788679 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00788679 Iteration 1 RMS(Cart)= 0.00821239 RMS(Int)= 0.00528375 Iteration 2 RMS(Cart)= 0.00551338 RMS(Int)= 0.00583711 Iteration 3 RMS(Cart)= 0.00369944 RMS(Int)= 0.00671608 Iteration 4 RMS(Cart)= 0.00248147 RMS(Int)= 0.00745701 Iteration 5 RMS(Cart)= 0.00166414 RMS(Int)= 0.00800259 Iteration 6 RMS(Cart)= 0.00111587 RMS(Int)= 0.00838585 Iteration 7 RMS(Cart)= 0.00074816 RMS(Int)= 0.00864955 Iteration 8 RMS(Cart)= 0.00050159 RMS(Int)= 0.00882908 Iteration 9 RMS(Cart)= 0.00033627 RMS(Int)= 0.00895059 Iteration 10 RMS(Cart)= 0.00022543 RMS(Int)= 0.00903255 Iteration 11 RMS(Cart)= 0.00015113 RMS(Int)= 0.00908770 Iteration 12 RMS(Cart)= 0.00010131 RMS(Int)= 0.00912477 Iteration 13 RMS(Cart)= 0.00006792 RMS(Int)= 0.00914967 Iteration 14 RMS(Cart)= 0.00004553 RMS(Int)= 0.00916637 Iteration 15 RMS(Cart)= 0.00003052 RMS(Int)= 0.00917758 Iteration 16 RMS(Cart)= 0.00002046 RMS(Int)= 0.00918510 Iteration 17 RMS(Cart)= 0.00001372 RMS(Int)= 0.00919014 Iteration 18 RMS(Cart)= 0.00000919 RMS(Int)= 0.00919352 Iteration 19 RMS(Cart)= 0.00000616 RMS(Int)= 0.00919579 Iteration 20 RMS(Cart)= 0.00000413 RMS(Int)= 0.00919731 Iteration 21 RMS(Cart)= 0.00000277 RMS(Int)= 0.00919832 Iteration 22 RMS(Cart)= 0.00000186 RMS(Int)= 0.00919901 Iteration 23 RMS(Cart)= 0.00000124 RMS(Int)= 0.00919946 Iteration 24 RMS(Cart)= 0.00000083 RMS(Int)= 0.00919977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756347 0.370289 0.950721 2 6 0 0.403211 -0.628261 0.903948 3 6 0 1.463734 -0.511910 2.013406 4 6 0 1.895796 0.931184 2.272213 5 1 0 2.326091 1.352456 1.353846 6 1 0 1.055156 1.558159 2.577679 7 1 0 2.656862 0.972308 3.056866 8 1 0 -1.462052 0.161909 0.139172 9 1 0 -1.302160 0.299534 1.897044 10 1 0 -0.413627 1.403359 0.829826 11 1 0 0.931709 -0.464056 -0.047393 12 1 0 0.047968 -1.664983 0.883810 13 6 0 2.629624 -1.464145 1.745603 14 1 0 2.277573 -2.490768 1.607106 15 1 0 3.151901 -1.152289 0.831933 16 1 0 3.345955 -1.452071 2.572056 17 17 0 0.673755 -1.075058 3.612094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530968 0.000000 3 C 2.614638 1.539202 0.000000 4 C 3.015759 2.555744 1.528456 0.000000 5 H 3.260151 2.796984 2.157438 1.098190 0.000000 6 H 2.709164 2.829637 2.184154 1.092284 1.776333 7 H 4.055646 3.503687 2.171467 1.093889 1.776006 8 H 1.095470 2.165284 3.539351 4.051764 4.152453 9 H 1.094735 2.180673 2.884814 3.281258 3.816794 10 H 1.095129 2.190936 2.931484 2.763487 2.789846 11 H 2.131172 1.100601 2.128904 2.873452 2.684676 12 H 2.189459 1.096082 2.147081 3.475948 3.809949 13 C 3.932147 2.522697 1.528977 2.559966 2.859868 14 H 4.221511 2.734336 2.177910 3.506832 3.851865 15 H 4.196040 2.799123 2.157747 2.827201 2.688513 16 H 4.772693 3.481521 2.176867 2.805846 3.223279 17 Cl 3.349197 2.758057 1.870028 2.704380 3.704419 6 7 8 9 10 6 H 0.000000 7 H 1.771526 0.000000 8 H 3.772555 5.112253 0.000000 9 H 2.757597 4.179912 1.770486 0.000000 10 H 2.288291 3.817513 1.765615 1.773943 0.000000 11 H 3.315961 3.830890 2.481275 3.058443 2.463063 12 H 3.777865 4.299279 2.484387 2.590139 3.103338 13 C 3.507937 2.767030 4.686842 4.311894 4.280491 14 H 4.339369 3.773401 4.814179 4.548004 4.796972 15 H 3.845842 3.115975 4.847226 4.804260 4.386836 16 H 3.782760 2.566613 5.625014 5.012857 5.032226 17 Cl 2.854700 2.903910 4.260628 2.955527 3.881490 11 12 13 14 15 11 H 0.000000 12 H 1.757942 0.000000 13 C 2.664194 2.729097 0.000000 14 H 2.942156 2.485199 1.094109 0.000000 15 H 2.485183 3.146418 1.097643 1.776758 0.000000 16 H 3.696792 3.711095 1.093755 1.775235 1.776387 17 Cl 3.719101 2.860622 2.731410 2.931969 3.725113 16 17 16 H 0.000000 17 Cl 2.892140 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0470123 2.3025099 1.8911707 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3729674855 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.02D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.003011 -0.011563 0.018036 Rot= 0.999996 0.000429 -0.002713 -0.000953 Ang= 0.33 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370599163 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002870943 -0.003328123 0.002688809 2 6 0.003713671 0.003619323 -0.004250653 3 6 -0.006160579 0.001305051 0.002834177 4 6 0.005618136 -0.001097434 -0.002660504 5 1 0.000318286 0.000482547 -0.000080226 6 1 0.000319571 -0.000861996 -0.000062466 7 1 0.000183113 0.000086930 -0.000065982 8 1 -0.000070533 -0.000105860 0.000093160 9 1 -0.000562930 0.000362005 0.000130766 10 1 0.000204491 -0.000666862 -0.000196272 11 1 0.001914054 -0.002020403 0.000068684 12 1 -0.002375736 0.001279935 -0.000005810 13 6 0.001168871 0.003127934 0.000665131 14 1 -0.000387593 0.000344156 0.000094633 15 1 0.000047730 0.000011035 -0.000022980 16 1 0.000115281 -0.000053965 0.000010855 17 17 -0.001174889 -0.002484273 0.000758677 ------------------------------------------------------------------- Cartesian Forces: Max 0.006160579 RMS 0.001962100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006046884 RMS 0.001414871 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00355 0.00457 0.01652 0.04019 Eigenvalues --- 0.04440 0.04980 0.05188 0.05258 0.05328 Eigenvalues --- 0.05483 0.05657 0.07184 0.07774 0.07893 Eigenvalues --- 0.11615 0.12985 0.13219 0.13772 0.14006 Eigenvalues --- 0.14978 0.15467 0.15715 0.16314 0.16661 Eigenvalues --- 0.17898 0.18786 0.20002 0.23934 0.28331 Eigenvalues --- 0.29039 0.31107 0.33051 0.33500 0.33709 Eigenvalues --- 0.33988 0.34009 0.34117 0.34237 0.34350 Eigenvalues --- 0.34545 0.34667 0.34841 0.356321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.86523380D-04 EMin= 2.39083931D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02802231 RMS(Int)= 0.00040436 Iteration 2 RMS(Cart)= 0.00045394 RMS(Int)= 0.00008611 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008611 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89311 0.00014 0.00000 -0.00039 -0.00039 2.89272 R2 2.07014 -0.00000 0.00000 -0.00000 -0.00000 2.07014 R3 2.06875 0.00037 0.00000 0.00073 0.00073 2.06948 R4 2.06949 -0.00054 0.00000 -0.00050 -0.00050 2.06899 R5 2.90867 0.00116 0.00000 0.00046 0.00046 2.90913 R6 2.07983 0.00056 0.00000 0.00052 0.00052 2.08036 R7 2.07129 -0.00044 0.00000 -0.00076 -0.00076 2.07054 R8 2.88836 0.00002 0.00000 -0.00101 -0.00101 2.88735 R9 2.88935 -0.00155 0.00000 -0.00125 -0.00125 2.88810 R10 3.53384 0.00189 0.00000 0.00596 0.00596 3.53980 R11 2.07528 0.00038 0.00000 0.00038 0.00038 2.07566 R12 2.06412 -0.00076 0.00000 -0.00066 -0.00066 2.06346 R13 2.06715 0.00008 0.00000 -0.00001 -0.00001 2.06714 R14 2.06757 -0.00021 0.00000 0.00013 0.00013 2.06770 R15 2.07424 0.00004 0.00000 -0.00008 -0.00008 2.07416 R16 2.06690 0.00008 0.00000 -0.00010 -0.00010 2.06680 A1 1.91901 -0.00009 0.00000 -0.00012 -0.00012 1.91889 A2 1.94108 0.00099 0.00000 0.00128 0.00128 1.94236 A3 1.95506 -0.00077 0.00000 -0.00117 -0.00117 1.95389 A4 1.88274 -0.00036 0.00000 -0.00120 -0.00120 1.88154 A5 1.87472 0.00023 0.00000 0.00043 0.00043 1.87514 A6 1.88854 -0.00002 0.00000 0.00075 0.00075 1.88929 A7 2.03816 0.00127 0.00000 0.00008 -0.00010 2.03805 A8 1.86794 0.00290 0.00000 0.02875 0.02879 1.89673 A9 1.95196 -0.00367 0.00000 -0.02792 -0.02788 1.92407 A10 1.85554 -0.00182 0.00000 -0.00082 -0.00102 1.85453 A11 1.88394 0.00129 0.00000 0.00320 0.00299 1.88692 A12 1.85549 0.00002 0.00000 -0.00172 -0.00151 1.85399 A13 1.96946 0.00344 0.00000 0.01695 0.01681 1.98627 A14 1.93057 0.00146 0.00000 0.00397 0.00406 1.93463 A15 1.87799 -0.00203 0.00000 -0.00672 -0.00695 1.87103 A16 1.98462 -0.00605 0.00000 -0.03296 -0.03287 1.95175 A17 1.83277 0.00279 0.00000 0.02119 0.02110 1.85387 A18 1.85908 0.00043 0.00000 -0.00140 -0.00123 1.85785 A19 1.90852 0.00076 0.00000 0.00139 0.00139 1.90991 A20 1.95169 -0.00084 0.00000 -0.00057 -0.00057 1.95112 A21 1.93224 0.00014 0.00000 -0.00118 -0.00118 1.93106 A22 1.89149 0.00010 0.00000 0.00019 0.00019 1.89168 A23 1.88896 -0.00037 0.00000 -0.00054 -0.00054 1.88842 A24 1.88944 0.00022 0.00000 0.00072 0.00072 1.89015 A25 1.94034 -0.00076 0.00000 -0.00035 -0.00035 1.93999 A26 1.90887 0.00013 0.00000 -0.00024 -0.00024 1.90863 A27 1.93926 0.00027 0.00000 0.00026 0.00026 1.93952 A28 1.89054 0.00025 0.00000 -0.00005 -0.00005 1.89049 A29 1.89309 0.00021 0.00000 -0.00002 -0.00002 1.89307 A30 1.89041 -0.00008 0.00000 0.00042 0.00042 1.89084 D1 -3.10120 0.00029 0.00000 0.02327 0.02327 -3.07793 D2 1.10641 -0.00034 0.00000 0.00284 0.00271 1.10913 D3 -0.91905 -0.00012 0.00000 0.00277 0.00290 -0.91615 D4 -1.01699 0.00041 0.00000 0.02252 0.02251 -0.99447 D5 -3.09256 -0.00022 0.00000 0.00208 0.00196 -3.09060 D6 1.16516 0.00000 0.00000 0.00202 0.00215 1.16731 D7 1.09887 0.00056 0.00000 0.02357 0.02356 1.12244 D8 -0.97670 -0.00007 0.00000 0.00313 0.00301 -0.97369 D9 -3.00217 0.00015 0.00000 0.00307 0.00320 -2.99897 D10 -0.78540 -0.00522 0.00000 0.00000 0.00001 -0.78539 D11 -3.03084 -0.00104 0.00000 0.02759 0.02761 -3.00324 D12 1.22817 -0.00117 0.00000 0.03098 0.03090 1.25907 D13 1.29684 -0.00207 0.00000 0.03623 0.03623 1.33307 D14 -0.94860 0.00211 0.00000 0.06382 0.06383 -0.88477 D15 -2.97278 0.00198 0.00000 0.06721 0.06712 -2.90565 D16 -3.00143 -0.00232 0.00000 0.03533 0.03539 -2.96604 D17 1.03631 0.00185 0.00000 0.06292 0.06299 1.09930 D18 -0.98786 0.00172 0.00000 0.06631 0.06628 -0.92158 D19 -1.05029 0.00046 0.00000 0.01272 0.01286 -1.03743 D20 1.04471 0.00056 0.00000 0.01352 0.01367 1.05837 D21 -3.12999 0.00036 0.00000 0.01324 0.01338 -3.11661 D22 1.16681 0.00028 0.00000 0.00463 0.00467 1.17148 D23 -3.02138 0.00037 0.00000 0.00544 0.00548 -3.01591 D24 -0.91289 0.00018 0.00000 0.00515 0.00519 -0.90770 D25 -3.09082 -0.00057 0.00000 -0.00082 -0.00101 -3.09182 D26 -0.99582 -0.00048 0.00000 -0.00002 -0.00020 -0.99602 D27 1.11267 -0.00068 0.00000 -0.00031 -0.00049 1.11218 D28 -0.94528 0.00080 0.00000 0.01153 0.01160 -0.93368 D29 1.14161 0.00072 0.00000 0.01109 0.01116 1.15277 D30 -3.05552 0.00087 0.00000 0.01162 0.01169 -3.04383 D31 3.10069 -0.00017 0.00000 0.01211 0.01212 3.11281 D32 -1.09561 -0.00025 0.00000 0.01167 0.01168 -1.08392 D33 0.99045 -0.00011 0.00000 0.01220 0.01221 1.00266 D34 1.09062 -0.00061 0.00000 0.00481 0.00473 1.09536 D35 -3.10567 -0.00069 0.00000 0.00438 0.00430 -3.10137 D36 -1.01962 -0.00054 0.00000 0.00490 0.00483 -1.01479 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.099332 0.001800 NO RMS Displacement 0.028008 0.001200 NO Predicted change in Energy=-4.557324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760625 0.373283 0.939722 2 6 0 0.393343 -0.631879 0.904490 3 6 0 1.452073 -0.511380 2.015551 4 6 0 1.907252 0.922856 2.280744 5 1 0 2.336662 1.345631 1.362413 6 1 0 1.078449 1.559053 2.598019 7 1 0 2.675427 0.945936 3.059178 8 1 0 -1.477727 0.147003 0.143094 9 1 0 -1.295943 0.330786 1.894145 10 1 0 -0.413551 1.400345 0.786740 11 1 0 0.932238 -0.516620 -0.048525 12 1 0 0.004326 -1.656129 0.914297 13 6 0 2.633885 -1.441570 1.743848 14 1 0 2.297894 -2.470585 1.584266 15 1 0 3.160360 -1.106642 0.840868 16 1 0 3.341606 -1.433628 2.577669 17 17 0 0.659477 -1.110804 3.603410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530762 0.000000 3 C 2.614588 1.539445 0.000000 4 C 3.036106 2.569669 1.527922 0.000000 5 H 3.273731 2.810112 2.158141 1.098391 0.000000 6 H 2.745576 2.852647 2.183015 1.091937 1.776337 7 H 4.077558 3.512847 2.170143 1.093885 1.775818 8 H 1.095470 2.165013 3.538827 4.077938 4.180073 9 H 1.095123 2.181703 2.876730 3.280315 3.808998 10 H 1.094861 2.189721 2.940276 2.801102 2.810349 11 H 2.152753 1.100877 2.128536 2.906585 2.726010 12 H 2.168942 1.095681 2.149229 3.484174 3.827683 13 C 3.932303 2.525896 1.528318 2.531158 2.828837 14 H 4.225821 2.733177 2.177133 3.486134 3.822856 15 H 4.192144 2.808172 2.156956 2.786106 2.638964 16 H 4.772431 3.483474 2.176431 2.774627 3.195472 17 Cl 3.363694 2.753974 1.873183 2.728033 3.724123 6 7 8 9 10 6 H 0.000000 7 H 1.771700 0.000000 8 H 3.815046 5.137172 0.000000 9 H 2.764383 4.184196 1.770028 0.000000 10 H 2.352017 3.861638 1.765678 1.774519 0.000000 11 H 3.366599 3.851701 2.507000 3.075200 2.486679 12 H 3.784977 4.301865 2.458154 2.568780 3.087544 13 C 3.486076 2.726170 4.689491 4.313627 4.275441 14 H 4.330442 3.740390 4.814983 4.567206 4.792921 15 H 3.811544 3.060905 4.854932 4.799398 4.365862 16 H 3.752125 2.517533 5.625969 5.008715 5.033889 17 Cl 2.883485 2.930943 4.257171 2.970427 3.923123 11 12 13 14 15 11 H 0.000000 12 H 1.756852 0.000000 13 C 2.638889 2.765641 0.000000 14 H 2.889464 2.524412 1.094180 0.000000 15 H 2.470561 3.204353 1.097599 1.776747 0.000000 16 H 3.680061 3.735472 1.093704 1.775236 1.776583 17 Cl 3.709998 2.820981 2.732337 2.934342 3.726402 16 17 16 H 0.000000 17 Cl 2.889667 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0369517 2.2998171 1.8800031 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0275011339 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.00D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004378 0.015014 -0.003953 Rot= 0.999988 -0.004428 0.001934 -0.001211 Ang= -0.57 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.371051388 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001105933 -0.001368938 0.001281737 2 6 0.002316446 0.001844917 -0.002614757 3 6 -0.002711458 -0.000395182 0.002631595 4 6 0.001580326 -0.000227156 -0.001455249 5 1 -0.000005985 -0.000001502 0.000015987 6 1 -0.000019445 0.000000682 -0.000019670 7 1 -0.000014438 0.000017733 -0.000007940 8 1 -0.000008071 0.000003177 0.000031111 9 1 -0.000019755 0.000025106 -0.000006793 10 1 -0.000001142 0.000005594 0.000034830 11 1 0.000011992 -0.000089373 -0.000001400 12 1 -0.000084003 0.000101891 -0.000001223 13 6 0.000025491 0.000077862 0.000062205 14 1 -0.000001427 0.000020727 -0.000011750 15 1 0.000012870 0.000018222 -0.000017853 16 1 0.000006673 -0.000002991 -0.000005492 17 17 0.000017858 -0.000030769 0.000084665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711458 RMS 0.000880038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859207 RMS 0.000360693 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.52D-04 DEPred=-4.56D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.2810D+00 5.0126D-01 Trust test= 9.92D-01 RLast= 1.67D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00355 0.00457 0.01649 0.04028 Eigenvalues --- 0.04457 0.04979 0.05189 0.05258 0.05330 Eigenvalues --- 0.05489 0.05657 0.07197 0.07785 0.07890 Eigenvalues --- 0.11571 0.12988 0.13211 0.13803 0.13990 Eigenvalues --- 0.14973 0.15485 0.15730 0.16317 0.16624 Eigenvalues --- 0.17900 0.18814 0.20056 0.23941 0.28338 Eigenvalues --- 0.29045 0.31123 0.33039 0.33501 0.33709 Eigenvalues --- 0.33990 0.34009 0.34117 0.34239 0.34350 Eigenvalues --- 0.34542 0.34667 0.34835 0.356661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.54581240D-06 EMin= 2.39633944D-03 Quartic linear search produced a step of 0.02239. Iteration 1 RMS(Cart)= 0.00149706 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89272 0.00001 -0.00001 0.00012 0.00011 2.89283 R2 2.07014 -0.00002 -0.00000 -0.00004 -0.00004 2.07009 R3 2.06948 0.00000 0.00002 -0.00000 0.00002 2.06950 R4 2.06899 -0.00000 -0.00001 -0.00000 -0.00001 2.06898 R5 2.90913 0.00012 0.00001 0.00053 0.00054 2.90967 R6 2.08036 -0.00000 0.00001 -0.00014 -0.00013 2.08023 R7 2.07054 -0.00007 -0.00002 -0.00016 -0.00017 2.07036 R8 2.88735 0.00001 -0.00002 0.00021 0.00019 2.88755 R9 2.88810 -0.00004 -0.00003 -0.00008 -0.00011 2.88800 R10 3.53980 0.00007 0.00013 -0.00026 -0.00013 3.53967 R11 2.07566 -0.00002 0.00001 -0.00008 -0.00007 2.07559 R12 2.06346 0.00001 -0.00001 0.00004 0.00003 2.06349 R13 2.06714 -0.00002 -0.00000 -0.00006 -0.00006 2.06708 R14 2.06770 -0.00002 0.00000 -0.00001 -0.00001 2.06769 R15 2.07416 0.00003 -0.00000 0.00007 0.00007 2.07424 R16 2.06680 0.00000 -0.00000 -0.00001 -0.00001 2.06679 A1 1.91889 0.00002 -0.00000 0.00032 0.00032 1.91920 A2 1.94236 0.00004 0.00003 -0.00017 -0.00014 1.94223 A3 1.95389 -0.00000 -0.00003 0.00032 0.00029 1.95418 A4 1.88154 -0.00003 -0.00003 -0.00026 -0.00029 1.88125 A5 1.87514 0.00000 0.00001 0.00010 0.00011 1.87525 A6 1.88929 -0.00003 0.00002 -0.00033 -0.00031 1.88898 A7 2.03805 -0.00024 -0.00000 -0.00120 -0.00121 2.03684 A8 1.89673 0.00085 0.00064 0.00081 0.00146 1.89819 A9 1.92407 -0.00073 -0.00062 -0.00057 -0.00119 1.92288 A10 1.85453 0.00004 -0.00002 0.00060 0.00058 1.85510 A11 1.88692 0.00018 0.00007 0.00037 0.00043 1.88735 A12 1.85399 -0.00005 -0.00003 0.00014 0.00012 1.85410 A13 1.98627 0.00014 0.00038 -0.00105 -0.00067 1.98559 A14 1.93463 0.00015 0.00009 0.00037 0.00046 1.93509 A15 1.87103 0.00004 -0.00016 0.00088 0.00072 1.87175 A16 1.95175 -0.00086 -0.00074 -0.00027 -0.00101 1.95074 A17 1.85387 0.00063 0.00047 -0.00001 0.00046 1.85433 A18 1.85785 -0.00005 -0.00003 0.00021 0.00019 1.85804 A19 1.90991 0.00000 0.00003 -0.00015 -0.00011 1.90980 A20 1.95112 -0.00003 -0.00001 -0.00002 -0.00003 1.95108 A21 1.93106 0.00003 -0.00003 0.00028 0.00025 1.93131 A22 1.89168 -0.00000 0.00000 -0.00015 -0.00015 1.89153 A23 1.88842 -0.00001 -0.00001 0.00006 0.00005 1.88846 A24 1.89015 0.00000 0.00002 -0.00002 -0.00000 1.89015 A25 1.93999 -0.00001 -0.00001 0.00011 0.00010 1.94009 A26 1.90863 -0.00001 -0.00001 -0.00016 -0.00017 1.90846 A27 1.93952 0.00002 0.00001 0.00009 0.00010 1.93961 A28 1.89049 0.00001 -0.00000 -0.00007 -0.00007 1.89042 A29 1.89307 0.00000 -0.00000 0.00008 0.00008 1.89315 A30 1.89084 -0.00000 0.00001 -0.00006 -0.00005 1.89079 D1 -3.07793 0.00038 0.00052 0.00045 0.00097 -3.07696 D2 1.10913 -0.00017 0.00006 -0.00015 -0.00009 1.10903 D3 -0.91615 -0.00019 0.00006 -0.00047 -0.00041 -0.91656 D4 -0.99447 0.00038 0.00050 0.00022 0.00072 -0.99375 D5 -3.09060 -0.00017 0.00004 -0.00038 -0.00034 -3.09094 D6 1.16731 -0.00020 0.00005 -0.00070 -0.00065 1.16665 D7 1.12244 0.00036 0.00053 -0.00010 0.00043 1.12287 D8 -0.97369 -0.00019 0.00007 -0.00070 -0.00063 -0.97432 D9 -2.99897 -0.00021 0.00007 -0.00102 -0.00094 -2.99992 D10 -0.78539 -0.00186 0.00000 0.00000 -0.00000 -0.78539 D11 -3.00324 -0.00094 0.00062 0.00091 0.00153 -3.00171 D12 1.25907 -0.00098 0.00069 -0.00004 0.00065 1.25972 D13 1.33307 -0.00088 0.00081 0.00073 0.00154 1.33461 D14 -0.88477 0.00004 0.00143 0.00164 0.00307 -0.88170 D15 -2.90565 -0.00000 0.00150 0.00069 0.00219 -2.90346 D16 -2.96604 -0.00084 0.00079 0.00136 0.00215 -2.96389 D17 1.09930 0.00008 0.00141 0.00227 0.00368 1.10298 D18 -0.92158 0.00004 0.00148 0.00132 0.00280 -0.91878 D19 -1.03743 0.00032 0.00029 -0.00060 -0.00031 -1.03773 D20 1.05837 0.00030 0.00031 -0.00090 -0.00059 1.05778 D21 -3.11661 0.00031 0.00030 -0.00075 -0.00045 -3.11705 D22 1.17148 -0.00009 0.00010 -0.00119 -0.00108 1.17040 D23 -3.01591 -0.00010 0.00012 -0.00149 -0.00137 -3.01727 D24 -0.90770 -0.00010 0.00012 -0.00134 -0.00122 -0.90892 D25 -3.09182 -0.00022 -0.00002 -0.00108 -0.00111 -3.09293 D26 -0.99602 -0.00024 -0.00000 -0.00138 -0.00139 -0.99742 D27 1.11218 -0.00023 -0.00001 -0.00123 -0.00125 1.11093 D28 -0.93368 -0.00015 0.00026 0.00040 0.00066 -0.93302 D29 1.15277 -0.00015 0.00025 0.00028 0.00053 1.15330 D30 -3.04383 -0.00016 0.00026 0.00016 0.00042 -3.04341 D31 3.11281 0.00023 0.00027 0.00172 0.00200 3.11481 D32 -1.08392 0.00022 0.00026 0.00160 0.00186 -1.08206 D33 1.00266 0.00022 0.00027 0.00148 0.00176 1.00442 D34 1.09536 -0.00005 0.00011 0.00176 0.00186 1.09722 D35 -3.10137 -0.00006 0.00010 0.00164 0.00173 -3.09964 D36 -1.01479 -0.00006 0.00011 0.00152 0.00162 -1.01317 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004865 0.001800 NO RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-9.986869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759827 0.373896 0.940007 2 6 0 0.393119 -0.632492 0.903899 3 6 0 1.451552 -0.512248 2.015667 4 6 0 1.906505 0.922284 2.280235 5 1 0 2.336498 1.344342 1.361892 6 1 0 1.077360 1.558698 2.596229 7 1 0 2.674026 0.946213 3.059244 8 1 0 -1.478069 0.148484 0.144193 9 1 0 -1.294381 0.331836 1.894887 10 1 0 -0.412079 1.400734 0.787093 11 1 0 0.932180 -0.519194 -0.049179 12 1 0 0.001889 -1.655789 0.914698 13 6 0 2.634428 -1.441033 1.744102 14 1 0 2.299613 -2.470163 1.582838 15 1 0 3.161422 -1.104436 0.841999 16 1 0 3.341401 -1.433416 2.578550 17 17 0 0.659513 -1.112060 3.603576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530819 0.000000 3 C 2.613904 1.539730 0.000000 4 C 3.034183 2.569428 1.528024 0.000000 5 H 3.272152 2.809688 2.158118 1.098354 0.000000 6 H 2.742642 2.851926 2.183092 1.091952 1.776223 7 H 4.075544 3.512884 2.170392 1.093854 1.775792 8 H 1.095446 2.165276 3.538596 4.076368 4.178969 9 H 1.095131 2.181660 2.875277 3.277620 3.806906 10 H 1.094855 2.189976 2.939730 2.798967 2.808603 11 H 2.153831 1.100809 2.129175 2.907463 2.726903 12 H 2.168058 1.095589 2.149732 3.484066 3.827684 13 C 3.932112 2.526488 1.528262 2.530331 2.827217 14 H 4.226355 2.733626 2.177150 3.485626 3.821076 15 H 4.191810 2.808926 2.156812 2.784049 2.635773 16 H 4.771926 3.484007 2.176446 2.774390 3.194687 17 Cl 3.364103 2.754852 1.873114 2.728512 3.724424 6 7 8 9 10 6 H 0.000000 7 H 1.771684 0.000000 8 H 3.812008 5.135541 0.000000 9 H 2.760838 4.181081 1.769827 0.000000 10 H 2.348692 3.859184 1.765725 1.774319 0.000000 11 H 3.367032 3.852758 2.508483 3.075910 2.488475 12 H 3.783797 4.302303 2.457510 2.567438 3.087067 13 C 3.485537 2.725822 4.690299 4.312927 4.274658 14 H 4.330426 3.740533 4.816419 4.567862 4.792737 15 H 3.809583 3.059230 4.856091 4.798503 4.364493 16 H 3.752192 2.517755 5.626348 5.007393 5.032925 17 Cl 2.884839 2.931048 4.257412 2.970211 3.923649 11 12 13 14 15 11 H 0.000000 12 H 1.756801 0.000000 13 C 2.638805 2.768446 0.000000 14 H 2.887842 2.527678 1.094174 0.000000 15 H 2.471079 3.208104 1.097638 1.776729 0.000000 16 H 3.680368 3.737673 1.093697 1.775277 1.776577 17 Cl 3.710588 2.821025 2.732427 2.935602 3.726381 16 17 16 H 0.000000 17 Cl 2.889027 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0375245 2.2997489 1.8796727 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0231943884 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.00D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000096 -0.000062 0.000134 Rot= 1.000000 -0.000112 0.000023 -0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.371052367 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001104703 -0.001311188 0.001188252 2 6 0.002190892 0.001823364 -0.002287845 3 6 -0.002562333 -0.000285386 0.002487541 4 6 0.001470098 -0.000216991 -0.001381512 5 1 0.000000860 -0.000000378 -0.000000675 6 1 0.000002029 0.000000589 0.000003479 7 1 0.000002574 -0.000002297 0.000001707 8 1 -0.000000181 -0.000001561 -0.000001221 9 1 0.000001915 -0.000000358 0.000000750 10 1 0.000000457 -0.000001504 -0.000001158 11 1 -0.000008219 -0.000000886 -0.000000718 12 1 -0.000001087 -0.000004416 -0.000000458 13 6 -0.000000294 -0.000003902 -0.000000896 14 1 0.000001252 -0.000000721 -0.000000905 15 1 -0.000000466 0.000000475 -0.000001014 16 1 0.000000978 -0.000000775 -0.000001743 17 17 0.000006228 0.000005935 -0.000003583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562333 RMS 0.000824412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001776047 RMS 0.000341474 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.79D-07 DEPred=-9.99D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 9.40D-03 DXMaxT set to 7.62D-01 ITU= 0 1 0 Eigenvalues --- 0.00239 0.00355 0.00461 0.01616 0.04032 Eigenvalues --- 0.04462 0.04977 0.05189 0.05259 0.05337 Eigenvalues --- 0.05488 0.05659 0.07181 0.07760 0.07887 Eigenvalues --- 0.11643 0.12987 0.13220 0.13802 0.14025 Eigenvalues --- 0.14972 0.15491 0.15730 0.16320 0.16671 Eigenvalues --- 0.17905 0.18827 0.20205 0.24027 0.28433 Eigenvalues --- 0.29046 0.31108 0.33060 0.33533 0.33712 Eigenvalues --- 0.33992 0.34009 0.34116 0.34253 0.34350 Eigenvalues --- 0.34545 0.34669 0.34835 0.357911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.46400838D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98579 0.01421 Iteration 1 RMS(Cart)= 0.00014185 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89283 -0.00001 -0.00000 -0.00002 -0.00002 2.89281 R2 2.07009 0.00000 0.00000 0.00000 0.00000 2.07010 R3 2.06950 -0.00000 -0.00000 -0.00000 -0.00000 2.06950 R4 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 R5 2.90967 0.00002 -0.00001 0.00005 0.00005 2.90971 R6 2.08023 -0.00000 0.00000 -0.00001 -0.00001 2.08021 R7 2.07036 0.00000 0.00000 0.00001 0.00001 2.07038 R8 2.88755 -0.00000 -0.00000 -0.00001 -0.00001 2.88754 R9 2.88800 0.00000 0.00000 0.00001 0.00002 2.88801 R10 3.53967 -0.00001 0.00000 -0.00007 -0.00006 3.53961 R11 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 R12 2.06349 -0.00000 -0.00000 0.00000 0.00000 2.06349 R13 2.06708 0.00000 0.00000 0.00001 0.00001 2.06709 R14 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R15 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 R16 2.06679 -0.00000 0.00000 -0.00000 -0.00000 2.06679 A1 1.91920 -0.00000 -0.00000 -0.00001 -0.00001 1.91919 A2 1.94223 -0.00000 0.00000 -0.00000 -0.00000 1.94222 A3 1.95418 -0.00000 -0.00000 -0.00001 -0.00001 1.95417 A4 1.88125 0.00000 0.00000 0.00001 0.00001 1.88126 A5 1.87525 0.00000 -0.00000 0.00001 0.00001 1.87526 A6 1.88898 0.00000 0.00000 0.00001 0.00001 1.88899 A7 2.03684 0.00001 0.00002 0.00003 0.00004 2.03689 A8 1.89819 0.00071 -0.00002 0.00000 -0.00002 1.89817 A9 1.92288 -0.00070 0.00002 -0.00004 -0.00002 1.92286 A10 1.85510 -0.00001 -0.00001 0.00007 0.00006 1.85516 A11 1.88735 0.00003 -0.00001 -0.00004 -0.00005 1.88731 A12 1.85410 -0.00001 -0.00000 -0.00002 -0.00002 1.85408 A13 1.98559 0.00024 0.00001 0.00000 0.00001 1.98561 A14 1.93509 0.00002 -0.00001 -0.00004 -0.00005 1.93504 A15 1.87175 0.00001 -0.00001 0.00005 0.00004 1.87179 A16 1.95074 -0.00078 0.00001 0.00001 0.00002 1.95076 A17 1.85433 0.00057 -0.00001 -0.00003 -0.00004 1.85429 A18 1.85804 -0.00002 -0.00000 0.00002 0.00002 1.85806 A19 1.90980 -0.00000 0.00000 0.00000 0.00001 1.90981 A20 1.95108 0.00000 0.00000 0.00002 0.00002 1.95110 A21 1.93131 -0.00000 -0.00000 -0.00002 -0.00002 1.93129 A22 1.89153 0.00000 0.00000 0.00001 0.00001 1.89154 A23 1.88846 0.00000 -0.00000 -0.00001 -0.00001 1.88845 A24 1.89015 -0.00000 0.00000 -0.00000 -0.00000 1.89014 A25 1.94009 0.00000 -0.00000 0.00001 0.00001 1.94010 A26 1.90846 -0.00000 0.00000 -0.00001 -0.00001 1.90845 A27 1.93961 0.00000 -0.00000 0.00001 0.00001 1.93963 A28 1.89042 -0.00000 0.00000 -0.00001 -0.00001 1.89042 A29 1.89315 -0.00000 -0.00000 -0.00000 -0.00000 1.89314 A30 1.89079 -0.00000 0.00000 -0.00001 -0.00001 1.89078 D1 -3.07696 0.00037 -0.00001 0.00035 0.00034 -3.07663 D2 1.10903 -0.00018 0.00000 0.00024 0.00024 1.10927 D3 -0.91656 -0.00019 0.00001 0.00028 0.00029 -0.91627 D4 -0.99375 0.00037 -0.00001 0.00035 0.00034 -0.99341 D5 -3.09094 -0.00018 0.00000 0.00024 0.00024 -3.09070 D6 1.16665 -0.00019 0.00001 0.00028 0.00029 1.16695 D7 1.12287 0.00037 -0.00001 0.00035 0.00034 1.12321 D8 -0.97432 -0.00018 0.00001 0.00024 0.00025 -0.97407 D9 -2.99992 -0.00019 0.00001 0.00029 0.00030 -2.99962 D10 -0.78539 -0.00178 0.00000 0.00000 -0.00000 -0.78540 D11 -3.00171 -0.00093 -0.00002 0.00002 0.00000 -3.00171 D12 1.25972 -0.00093 -0.00001 -0.00001 -0.00002 1.25970 D13 1.33461 -0.00086 -0.00002 0.00007 0.00005 1.33466 D14 -0.88170 -0.00001 -0.00004 0.00010 0.00005 -0.88165 D15 -2.90346 -0.00001 -0.00003 0.00006 0.00003 -2.90343 D16 -2.96389 -0.00086 -0.00003 0.00006 0.00003 -2.96386 D17 1.10298 -0.00001 -0.00005 0.00009 0.00004 1.10302 D18 -0.91878 -0.00001 -0.00004 0.00006 0.00002 -0.91876 D19 -1.03773 0.00031 0.00000 0.00014 0.00014 -1.03759 D20 1.05778 0.00032 0.00001 0.00016 0.00017 1.05795 D21 -3.11705 0.00032 0.00001 0.00016 0.00016 -3.11689 D22 1.17040 -0.00011 0.00002 0.00009 0.00010 1.17050 D23 -3.01727 -0.00011 0.00002 0.00011 0.00013 -3.01714 D24 -0.90892 -0.00011 0.00002 0.00011 0.00012 -0.90880 D25 -3.09293 -0.00020 0.00002 0.00010 0.00011 -3.09282 D26 -0.99742 -0.00020 0.00002 0.00012 0.00014 -0.99728 D27 1.11093 -0.00020 0.00002 0.00012 0.00013 1.11107 D28 -0.93302 -0.00010 -0.00001 -0.00004 -0.00005 -0.93307 D29 1.15330 -0.00010 -0.00001 -0.00005 -0.00005 1.15324 D30 -3.04341 -0.00010 -0.00001 -0.00005 -0.00006 -3.04347 D31 3.11481 0.00018 -0.00003 -0.00001 -0.00004 3.11477 D32 -1.08206 0.00018 -0.00003 -0.00002 -0.00005 -1.08210 D33 1.00442 0.00018 -0.00002 -0.00003 -0.00005 1.00437 D34 1.09722 -0.00009 -0.00003 0.00001 -0.00001 1.09721 D35 -3.09964 -0.00009 -0.00002 0.00000 -0.00002 -3.09966 D36 -1.01317 -0.00009 -0.00002 -0.00000 -0.00002 -1.01319 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000761 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.513997D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.528 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5283 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8731 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0984 -DE/DX = 0.0 ! ! R12 R(4,6) 1.092 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.9623 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2813 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9665 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7878 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4441 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7026 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.7583 -DE/DX = 0.0007 ! ! A9 A(1,2,12) 110.1731 -DE/DX = -0.0007 ! ! A10 A(3,2,11) 106.2896 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1374 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2323 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7662 -DE/DX = 0.0002 ! ! A14 A(2,3,13) 110.8727 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.2435 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.7694 -DE/DX = -0.0008 ! ! A17 A(4,3,17) 106.2451 -DE/DX = 0.0006 ! ! A18 A(13,3,17) 106.4579 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.4235 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7889 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.6561 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3769 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.2009 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2975 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1591 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3468 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.1317 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3132 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4693 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3342 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.2969 -DE/DX = 0.0004 ! ! D2 D(8,1,2,11) 63.543 -DE/DX = -0.0002 ! ! D3 D(8,1,2,12) -52.5149 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -56.9376 -DE/DX = 0.0004 ! ! D5 D(9,1,2,11) -177.0977 -DE/DX = -0.0002 ! ! D6 D(9,1,2,12) 66.8444 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.3355 -DE/DX = 0.0004 ! ! D8 D(10,1,2,11) -55.8245 -DE/DX = -0.0002 ! ! D9 D(10,1,2,12) -171.8825 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -44.9998 -DE/DX = -0.0018 ! ! D11 D(1,2,3,13) -171.9851 -DE/DX = -0.0009 ! ! D12 D(1,2,3,17) 72.1765 -DE/DX = -0.0009 ! ! D13 D(11,2,3,4) 76.4674 -DE/DX = -0.0009 ! ! D14 D(11,2,3,13) -50.5179 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -166.3563 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -169.8184 -DE/DX = -0.0009 ! ! D17 D(12,2,3,13) 63.1963 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -52.6421 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.4577 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) 60.6064 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) -178.594 -DE/DX = 0.0003 ! ! D22 D(13,3,4,5) 67.0589 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -172.877 -DE/DX = -0.0001 ! ! D24 D(13,3,4,7) -52.0774 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) -177.212 -DE/DX = -0.0002 ! ! D26 D(17,3,4,6) -57.1479 -DE/DX = -0.0002 ! ! D27 D(17,3,4,7) 63.6517 -DE/DX = -0.0002 ! ! D28 D(2,3,13,14) -53.4583 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 66.079 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -174.3748 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 178.4653 -DE/DX = 0.0002 ! ! D32 D(4,3,13,15) -61.9973 -DE/DX = 0.0002 ! ! D33 D(4,3,13,16) 57.5489 -DE/DX = 0.0002 ! ! D34 D(17,3,13,14) 62.8661 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -177.5965 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -58.0503 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01218463 RMS(Int)= 0.00788895 Iteration 2 RMS(Cart)= 0.00008719 RMS(Int)= 0.00788877 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00788877 Iteration 1 RMS(Cart)= 0.00818414 RMS(Int)= 0.00528802 Iteration 2 RMS(Cart)= 0.00549687 RMS(Int)= 0.00584152 Iteration 3 RMS(Cart)= 0.00369022 RMS(Int)= 0.00672134 Iteration 4 RMS(Cart)= 0.00247663 RMS(Int)= 0.00746351 Iteration 5 RMS(Cart)= 0.00166184 RMS(Int)= 0.00801038 Iteration 6 RMS(Cart)= 0.00111498 RMS(Int)= 0.00839480 Iteration 7 RMS(Cart)= 0.00074801 RMS(Int)= 0.00865947 Iteration 8 RMS(Cart)= 0.00050180 RMS(Int)= 0.00883977 Iteration 9 RMS(Cart)= 0.00033661 RMS(Int)= 0.00896188 Iteration 10 RMS(Cart)= 0.00022580 RMS(Int)= 0.00904430 Iteration 11 RMS(Cart)= 0.00015147 RMS(Int)= 0.00909980 Iteration 12 RMS(Cart)= 0.00010160 RMS(Int)= 0.00913712 Iteration 13 RMS(Cart)= 0.00006815 RMS(Int)= 0.00916220 Iteration 14 RMS(Cart)= 0.00004572 RMS(Int)= 0.00917904 Iteration 15 RMS(Cart)= 0.00003066 RMS(Int)= 0.00919035 Iteration 16 RMS(Cart)= 0.00002057 RMS(Int)= 0.00919794 Iteration 17 RMS(Cart)= 0.00001380 RMS(Int)= 0.00920303 Iteration 18 RMS(Cart)= 0.00000925 RMS(Int)= 0.00920645 Iteration 19 RMS(Cart)= 0.00000621 RMS(Int)= 0.00920874 Iteration 20 RMS(Cart)= 0.00000416 RMS(Int)= 0.00921027 Iteration 21 RMS(Cart)= 0.00000279 RMS(Int)= 0.00921131 Iteration 22 RMS(Cart)= 0.00000187 RMS(Int)= 0.00921200 Iteration 23 RMS(Cart)= 0.00000126 RMS(Int)= 0.00921246 Iteration 24 RMS(Cart)= 0.00000084 RMS(Int)= 0.00921277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731454 0.392061 0.931833 2 6 0 0.388670 -0.651420 0.921108 3 6 0 1.464251 -0.522808 2.015405 4 6 0 1.868378 0.924880 2.291041 5 1 0 2.277187 1.370919 1.374307 6 1 0 1.018546 1.527752 2.617902 7 1 0 2.639302 0.969419 3.065806 8 1 0 -1.457084 0.169856 0.141831 9 1 0 -1.266494 0.391129 1.887443 10 1 0 -0.351052 1.403134 0.753208 11 1 0 0.912015 -0.544462 -0.041425 12 1 0 -0.000444 -1.675278 0.946730 13 6 0 2.642673 -1.452803 1.728939 14 1 0 2.305044 -2.482042 1.574360 15 1 0 3.157077 -1.118216 0.818845 16 1 0 3.361369 -1.444028 2.553313 17 17 0 0.697164 -1.112437 3.619285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530897 0.000000 3 C 2.613855 1.539773 0.000000 4 C 2.981690 2.559487 1.528101 0.000000 5 H 3.194662 2.803879 2.158256 1.098397 0.000000 6 H 2.682373 2.832780 2.183221 1.092020 1.776317 7 H 4.031027 3.506022 2.170444 1.093877 1.775808 8 H 1.095452 2.165312 3.538964 4.030864 4.111731 9 H 1.095198 2.181806 2.882469 3.205496 3.712273 10 H 1.094934 2.190107 2.932187 2.742176 2.700822 11 H 2.127274 1.100817 2.129784 2.917875 2.745301 12 H 2.192826 1.095606 2.148391 3.472821 3.827497 13 C 3.927294 2.524943 1.528277 2.562980 2.869277 14 H 4.230087 2.729543 2.177166 3.508764 3.858252 15 H 4.173053 2.809347 2.156831 2.828841 2.697876 16 H 4.769867 3.482709 2.176476 2.812389 3.238740 17 Cl 3.395124 2.754608 1.873104 2.699377 3.701818 6 7 8 9 10 6 H 0.000000 7 H 1.771779 0.000000 8 H 3.755470 5.096009 0.000000 9 H 2.654599 4.120461 1.769872 0.000000 10 H 2.316984 3.805054 1.765804 1.774451 0.000000 11 H 3.373046 3.863967 2.481222 3.056430 2.453550 12 H 3.753739 4.295714 2.484790 2.599588 3.104351 13 C 3.508811 2.766656 4.686144 4.325136 4.250978 14 H 4.338492 3.774749 4.820614 4.594455 4.777419 15 H 3.848515 3.110489 4.838177 4.794580 4.320703 16 H 3.784768 2.570751 5.624710 5.022778 5.012862 17 Cl 2.841946 2.900408 4.286928 3.019262 3.954902 11 12 13 14 15 11 H 0.000000 12 H 1.757207 0.000000 13 C 2.637129 2.765396 0.000000 14 H 2.881928 2.521917 1.094176 0.000000 15 H 2.471753 3.208833 1.097648 1.776734 0.000000 16 H 3.679840 3.733145 1.093707 1.775288 1.776589 17 Cl 3.710735 2.818864 2.733910 2.939867 3.727421 16 17 16 H 0.000000 17 Cl 2.888639 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0755929 2.2752474 1.8852238 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.2111510685 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.93D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.003306 -0.011809 0.018268 Rot= 0.999996 0.000567 -0.002751 -0.000977 Ang= 0.34 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370008233 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003645460 -0.003743114 0.003464391 2 6 0.004970379 0.004269535 -0.005767877 3 6 -0.007463661 0.000999368 0.004291003 4 6 0.006434101 -0.000969727 -0.003459385 5 1 0.000326288 0.000485114 -0.000040716 6 1 0.000305350 -0.000828092 -0.000115862 7 1 0.000174854 0.000095013 -0.000057870 8 1 -0.000067846 -0.000100813 0.000080964 9 1 -0.000570016 0.000396594 0.000054160 10 1 0.000204277 -0.000658329 -0.000127297 11 1 0.001821679 -0.002118161 0.000126554 12 1 -0.002332503 0.001351299 -0.000055884 13 6 0.001128727 0.003101556 0.000730957 14 1 -0.000395348 0.000338194 0.000094929 15 1 0.000040411 0.000008487 -0.000025060 16 1 0.000123031 -0.000052587 0.000006751 17 17 -0.001054264 -0.002574338 0.000800242 ------------------------------------------------------------------- Cartesian Forces: Max 0.007463661 RMS 0.002352728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006468747 RMS 0.001552551 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 65 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00355 0.00461 0.01620 0.04025 Eigenvalues --- 0.04444 0.04980 0.05189 0.05257 0.05338 Eigenvalues --- 0.05486 0.05659 0.07226 0.07741 0.07886 Eigenvalues --- 0.11629 0.12992 0.13224 0.13782 0.14017 Eigenvalues --- 0.14971 0.15486 0.15732 0.16319 0.16675 Eigenvalues --- 0.17900 0.18831 0.20206 0.23950 0.28430 Eigenvalues --- 0.29044 0.31104 0.33083 0.33528 0.33714 Eigenvalues --- 0.33993 0.34009 0.34116 0.34255 0.34351 Eigenvalues --- 0.34545 0.34668 0.34838 0.357921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.88224182D-04 EMin= 2.39458388D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02718046 RMS(Int)= 0.00038292 Iteration 2 RMS(Cart)= 0.00043265 RMS(Int)= 0.00008650 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008650 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89298 0.00021 0.00000 -0.00039 -0.00039 2.89259 R2 2.07011 0.00001 0.00000 0.00005 0.00005 2.07015 R3 2.06962 0.00033 0.00000 0.00059 0.00059 2.07022 R4 2.06913 -0.00052 0.00000 -0.00045 -0.00045 2.06868 R5 2.90975 0.00137 0.00000 0.00184 0.00184 2.91159 R6 2.08024 0.00055 0.00000 0.00037 0.00037 2.08062 R7 2.07039 -0.00044 0.00000 -0.00079 -0.00079 2.06960 R8 2.88769 0.00010 0.00000 -0.00088 -0.00088 2.88681 R9 2.88803 -0.00153 0.00000 -0.00122 -0.00122 2.88680 R10 3.53965 0.00193 0.00000 0.00604 0.00604 3.54570 R11 2.07567 0.00035 0.00000 0.00034 0.00034 2.07601 R12 2.06362 -0.00073 0.00000 -0.00056 -0.00056 2.06306 R13 2.06713 0.00009 0.00000 -0.00001 -0.00001 2.06712 R14 2.06769 -0.00021 0.00000 0.00012 0.00012 2.06782 R15 2.07425 0.00004 0.00000 -0.00001 -0.00001 2.07425 R16 2.06681 0.00009 0.00000 -0.00011 -0.00011 2.06670 A1 1.91915 -0.00011 0.00000 -0.00039 -0.00039 1.91877 A2 1.94226 0.00105 0.00000 0.00171 0.00171 1.94397 A3 1.95419 -0.00079 0.00000 -0.00109 -0.00109 1.95310 A4 1.88123 -0.00038 0.00000 -0.00125 -0.00125 1.87998 A5 1.87527 0.00025 0.00000 0.00063 0.00063 1.87590 A6 1.88900 -0.00003 0.00000 0.00034 0.00034 1.88934 A7 2.03665 0.00151 0.00000 0.00068 0.00050 2.03715 A8 1.86267 0.00321 0.00000 0.02855 0.02859 1.89126 A9 1.95730 -0.00411 0.00000 -0.02859 -0.02854 1.92876 A10 1.85584 -0.00188 0.00000 -0.00052 -0.00073 1.85511 A11 1.88549 0.00126 0.00000 0.00369 0.00349 1.88898 A12 1.85469 0.00002 0.00000 -0.00216 -0.00194 1.85275 A13 1.97367 0.00363 0.00000 0.01727 0.01713 1.99080 A14 1.93326 0.00146 0.00000 0.00399 0.00408 1.93734 A15 1.87148 -0.00196 0.00000 -0.00580 -0.00604 1.86544 A16 1.98930 -0.00647 0.00000 -0.03325 -0.03317 1.95613 A17 1.82562 0.00311 0.00000 0.02070 0.02059 1.84621 A18 1.85951 0.00034 0.00000 -0.00160 -0.00144 1.85808 A19 1.90985 0.00078 0.00000 0.00157 0.00157 1.91142 A20 1.95110 -0.00084 0.00000 -0.00030 -0.00030 1.95079 A21 1.93127 0.00014 0.00000 -0.00129 -0.00129 1.92998 A22 1.89154 0.00009 0.00000 0.00003 0.00003 1.89157 A23 1.88840 -0.00039 0.00000 -0.00079 -0.00079 1.88762 A24 1.89018 0.00022 0.00000 0.00077 0.00077 1.89095 A25 1.94009 -0.00077 0.00000 -0.00036 -0.00036 1.93973 A26 1.90846 0.00012 0.00000 -0.00049 -0.00049 1.90797 A27 1.93963 0.00028 0.00000 0.00055 0.00055 1.94017 A28 1.89042 0.00025 0.00000 -0.00025 -0.00025 1.89017 A29 1.89315 0.00022 0.00000 0.00010 0.00010 1.89325 A30 1.89078 -0.00009 0.00000 0.00045 0.00045 1.89123 D1 -3.09452 0.00044 0.00000 0.01687 0.01687 -3.07765 D2 1.11756 -0.00046 0.00000 -0.00394 -0.00406 1.11349 D3 -0.90665 -0.00021 0.00000 -0.00322 -0.00309 -0.90974 D4 -1.01134 0.00056 0.00000 0.01615 0.01615 -0.99520 D5 -3.08245 -0.00033 0.00000 -0.00466 -0.00478 -3.08724 D6 1.17652 -0.00009 0.00000 -0.00394 -0.00381 1.17271 D7 1.10533 0.00071 0.00000 0.01704 0.01704 1.12236 D8 -0.96579 -0.00019 0.00000 -0.00377 -0.00390 -0.96968 D9 -2.98999 0.00006 0.00000 -0.00305 -0.00292 -2.99292 D10 -0.69814 -0.00612 0.00000 0.00000 0.00001 -0.69813 D11 -2.95574 -0.00154 0.00000 0.02773 0.02775 -2.92799 D12 1.30505 -0.00160 0.00000 0.03085 0.03078 1.33583 D13 1.37667 -0.00249 0.00000 0.03645 0.03646 1.41312 D14 -0.88094 0.00209 0.00000 0.06419 0.06420 -0.81674 D15 -2.90334 0.00204 0.00000 0.06731 0.06723 -2.83611 D16 -2.92166 -0.00279 0.00000 0.03543 0.03549 -2.88617 D17 1.10392 0.00179 0.00000 0.06317 0.06323 1.16715 D18 -0.91848 0.00173 0.00000 0.06629 0.06626 -0.85222 D19 -1.05270 0.00063 0.00000 0.00777 0.00791 -1.04480 D20 1.04286 0.00072 0.00000 0.00866 0.00880 1.05166 D21 -3.13195 0.00053 0.00000 0.00854 0.00868 -3.12327 D22 1.17592 0.00021 0.00000 -0.00057 -0.00053 1.17539 D23 -3.01170 0.00030 0.00000 0.00033 0.00037 -3.01133 D24 -0.90333 0.00011 0.00000 0.00021 0.00025 -0.90308 D25 -3.08323 -0.00072 0.00000 -0.00646 -0.00664 -3.08988 D26 -0.98767 -0.00063 0.00000 -0.00557 -0.00575 -0.99342 D27 1.12070 -0.00082 0.00000 -0.00569 -0.00587 1.11483 D28 -0.92828 0.00075 0.00000 0.00888 0.00894 -0.91933 D29 1.15803 0.00066 0.00000 0.00803 0.00810 1.16613 D30 -3.03868 0.00081 0.00000 0.00862 0.00869 -3.02999 D31 3.10568 -0.00008 0.00000 0.00961 0.00962 3.11529 D32 -1.09120 -0.00017 0.00000 0.00876 0.00877 -1.08243 D33 0.99527 -0.00002 0.00000 0.00935 0.00936 1.00463 D34 1.10154 -0.00063 0.00000 0.00313 0.00305 1.10460 D35 -3.09533 -0.00073 0.00000 0.00229 0.00221 -3.09312 D36 -1.00886 -0.00058 0.00000 0.00287 0.00280 -1.00606 Item Value Threshold Converged? Maximum Force 0.003754 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.100724 0.001800 NO RMS Displacement 0.027156 0.001200 NO Predicted change in Energy=-4.560241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736437 0.394071 0.920338 2 6 0 0.378149 -0.655076 0.922007 3 6 0 1.452845 -0.522354 2.018055 4 6 0 1.880963 0.916771 2.299655 5 1 0 2.293406 1.362766 1.384316 6 1 0 1.042393 1.530645 2.634044 7 1 0 2.656182 0.943384 3.070944 8 1 0 -1.470210 0.158293 0.141840 9 1 0 -1.264388 0.417431 1.879958 10 1 0 -0.351640 1.398375 0.716206 11 1 0 0.909843 -0.597763 -0.040412 12 1 0 -0.044556 -1.663902 0.977007 13 6 0 2.646611 -1.430051 1.727089 14 1 0 2.325066 -2.461552 1.553940 15 1 0 3.162401 -1.073986 0.825977 16 1 0 3.358940 -1.423747 2.556917 17 17 0 0.685581 -1.147650 3.612050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530690 0.000000 3 C 2.614914 1.540749 0.000000 4 C 3.004416 2.574309 1.527633 0.000000 5 H 3.214591 2.820217 2.159131 1.098575 0.000000 6 H 2.718975 2.854762 2.182366 1.091722 1.776242 7 H 4.054222 3.516026 2.169098 1.093874 1.775445 8 H 1.095479 2.164869 3.539451 4.057317 4.142379 9 H 1.095513 2.183086 2.878475 3.212276 3.714460 10 H 1.094698 2.188973 2.939417 2.779167 2.728352 11 H 2.148724 1.101016 2.130217 2.951746 2.790658 12 H 2.171903 1.095187 2.151539 3.480933 3.846126 13 C 3.927249 2.528768 1.527630 2.534092 2.835856 14 H 4.234245 2.730051 2.176387 3.488034 3.828209 15 H 4.167137 2.817227 2.155906 2.788714 2.646631 16 H 4.770217 3.485528 2.176254 2.780040 3.205466 17 Cl 3.412383 2.751995 1.876302 2.722710 3.721571 6 7 8 9 10 6 H 0.000000 7 H 1.772026 0.000000 8 H 3.795735 5.120853 0.000000 9 H 2.670043 4.131095 1.769342 0.000000 10 H 2.374642 3.846921 1.766041 1.774733 0.000000 11 H 3.420586 3.886563 2.503895 3.073389 2.479592 12 H 3.759303 4.298430 2.459754 2.575899 3.088666 13 C 3.487378 2.727496 4.688717 4.328103 4.243983 14 H 4.330071 3.742262 4.823041 4.612917 4.771329 15 H 3.814137 3.060379 4.842276 4.788701 4.298034 16 H 3.755099 2.522181 5.626379 5.022287 5.012085 17 Cl 2.873513 2.923779 4.288972 3.041710 3.992992 11 12 13 14 15 11 H 0.000000 12 H 1.755754 0.000000 13 C 2.614025 2.803513 0.000000 14 H 2.831699 2.565970 1.094242 0.000000 15 H 2.459966 3.264258 1.097645 1.776626 0.000000 16 H 3.664211 3.759996 1.093649 1.775359 1.776827 17 Cl 3.700426 2.782637 2.734679 2.941099 3.728574 16 17 16 H 0.000000 17 Cl 2.887279 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0660098 2.2697427 1.8732736 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.8084294975 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.92D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.003513 0.013622 -0.002351 Rot= 0.999989 -0.004252 0.001673 -0.001247 Ang= -0.54 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.370462109 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001758886 -0.001862899 0.001977604 2 6 0.003533614 0.002580100 -0.003887103 3 6 -0.004073814 -0.000607479 0.003975554 4 6 0.002351419 -0.000210997 -0.002243560 5 1 -0.000014797 -0.000011025 0.000016704 6 1 -0.000025202 -0.000015545 -0.000017360 7 1 -0.000030000 0.000013476 -0.000005782 8 1 0.000008176 0.000017423 0.000021172 9 1 -0.000027241 0.000014644 -0.000019955 10 1 -0.000001784 0.000010773 0.000029879 11 1 0.000029474 -0.000093053 0.000012659 12 1 -0.000079449 0.000114463 0.000007445 13 6 0.000026714 0.000076707 0.000018949 14 1 -0.000004809 0.000023122 0.000001277 15 1 0.000008029 0.000015205 -0.000001518 16 1 0.000003999 0.000000973 0.000006106 17 17 0.000054557 -0.000065888 0.000107927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073814 RMS 0.001314827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002757328 RMS 0.000532326 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 65 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-04 DEPred=-4.56D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.2810D+00 4.8988D-01 Trust test= 9.95D-01 RLast= 1.63D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00355 0.00461 0.01611 0.04039 Eigenvalues --- 0.04458 0.04979 0.05189 0.05257 0.05339 Eigenvalues --- 0.05490 0.05659 0.07222 0.07740 0.07890 Eigenvalues --- 0.11580 0.12996 0.13215 0.13817 0.14010 Eigenvalues --- 0.14969 0.15519 0.15746 0.16321 0.16633 Eigenvalues --- 0.17897 0.18894 0.20281 0.23974 0.28445 Eigenvalues --- 0.29053 0.31108 0.33062 0.33532 0.33713 Eigenvalues --- 0.33995 0.34008 0.34117 0.34258 0.34351 Eigenvalues --- 0.34542 0.34668 0.34834 0.358241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.75546960D-06 EMin= 2.39661966D-03 Quartic linear search produced a step of 0.02516. Iteration 1 RMS(Cart)= 0.00160863 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89259 0.00005 -0.00001 0.00020 0.00019 2.89278 R2 2.07015 -0.00002 0.00000 -0.00006 -0.00006 2.07009 R3 2.07022 -0.00000 0.00001 -0.00001 0.00000 2.07022 R4 2.06868 0.00000 -0.00001 0.00001 -0.00001 2.06867 R5 2.91159 0.00007 0.00005 0.00023 0.00028 2.91187 R6 2.08062 -0.00000 0.00001 -0.00013 -0.00012 2.08049 R7 2.06960 -0.00007 -0.00002 -0.00017 -0.00019 2.06942 R8 2.88681 0.00001 -0.00002 0.00026 0.00024 2.88704 R9 2.88680 -0.00005 -0.00003 -0.00000 -0.00003 2.88677 R10 3.54570 0.00009 0.00015 -0.00031 -0.00016 3.54554 R11 2.07601 -0.00002 0.00001 -0.00012 -0.00011 2.07590 R12 2.06306 0.00001 -0.00001 0.00004 0.00002 2.06308 R13 2.06712 -0.00003 -0.00000 -0.00009 -0.00009 2.06703 R14 2.06782 -0.00002 0.00000 -0.00003 -0.00002 2.06779 R15 2.07425 0.00001 -0.00000 0.00002 0.00002 2.07427 R16 2.06670 0.00001 -0.00000 0.00000 0.00000 2.06670 A1 1.91877 0.00001 -0.00001 0.00020 0.00019 1.91895 A2 1.94397 0.00004 0.00004 -0.00014 -0.00009 1.94388 A3 1.95310 0.00000 -0.00003 0.00037 0.00035 1.95345 A4 1.87998 -0.00003 -0.00003 -0.00018 -0.00021 1.87977 A5 1.87590 -0.00000 0.00002 -0.00004 -0.00002 1.87587 A6 1.88934 -0.00003 0.00001 -0.00024 -0.00023 1.88910 A7 2.03715 -0.00014 0.00001 -0.00080 -0.00079 2.03636 A8 1.89126 0.00120 0.00072 0.00071 0.00143 1.89269 A9 1.92876 -0.00111 -0.00072 -0.00064 -0.00136 1.92741 A10 1.85511 -0.00002 -0.00002 0.00036 0.00033 1.85545 A11 1.88898 0.00017 0.00009 0.00034 0.00042 1.88940 A12 1.85275 -0.00004 -0.00005 0.00015 0.00011 1.85286 A13 1.99080 0.00023 0.00043 -0.00109 -0.00067 1.99013 A14 1.93734 0.00016 0.00010 0.00025 0.00035 1.93770 A15 1.86544 0.00009 -0.00015 0.00114 0.00098 1.86642 A16 1.95613 -0.00123 -0.00083 -0.00031 -0.00114 1.95499 A17 1.84621 0.00093 0.00052 0.00016 0.00067 1.84689 A18 1.85808 -0.00010 -0.00004 0.00002 -0.00002 1.85806 A19 1.91142 -0.00000 0.00004 -0.00019 -0.00015 1.91127 A20 1.95079 -0.00005 -0.00001 -0.00015 -0.00016 1.95063 A21 1.92998 0.00003 -0.00003 0.00026 0.00022 1.93020 A22 1.89157 0.00001 0.00000 -0.00007 -0.00007 1.89151 A23 1.88762 0.00000 -0.00002 0.00022 0.00020 1.88782 A24 1.89095 0.00001 0.00002 -0.00006 -0.00004 1.89091 A25 1.93973 -0.00001 -0.00001 0.00007 0.00006 1.93980 A26 1.90797 -0.00001 -0.00001 -0.00008 -0.00009 1.90788 A27 1.94017 0.00000 0.00001 -0.00005 -0.00004 1.94014 A28 1.89017 0.00001 -0.00001 0.00004 0.00003 1.89020 A29 1.89325 0.00001 0.00000 0.00004 0.00004 1.89329 A30 1.89123 0.00000 0.00001 -0.00002 -0.00001 1.89122 D1 -3.07765 0.00054 0.00042 -0.00233 -0.00190 -3.07955 D2 1.11349 -0.00026 -0.00010 -0.00280 -0.00291 1.11059 D3 -0.90974 -0.00030 -0.00008 -0.00305 -0.00312 -0.91286 D4 -0.99520 0.00054 0.00041 -0.00251 -0.00210 -0.99730 D5 -3.08724 -0.00026 -0.00012 -0.00298 -0.00311 -3.09034 D6 1.17271 -0.00030 -0.00010 -0.00323 -0.00332 1.16939 D7 1.12236 0.00053 0.00043 -0.00265 -0.00222 1.12014 D8 -0.96968 -0.00027 -0.00010 -0.00313 -0.00323 -0.97291 D9 -2.99292 -0.00030 -0.00007 -0.00337 -0.00344 -2.99636 D10 -0.69813 -0.00276 0.00000 0.00000 -0.00000 -0.69813 D11 -2.92799 -0.00141 0.00070 0.00112 0.00182 -2.92617 D12 1.33583 -0.00142 0.00077 0.00032 0.00109 1.33692 D13 1.41312 -0.00131 0.00092 0.00067 0.00159 1.41471 D14 -0.81674 0.00004 0.00162 0.00179 0.00341 -0.81333 D15 -2.83611 0.00003 0.00169 0.00099 0.00268 -2.83343 D16 -2.88617 -0.00129 0.00089 0.00118 0.00208 -2.88410 D17 1.16715 0.00006 0.00159 0.00230 0.00390 1.17105 D18 -0.85222 0.00005 0.00167 0.00150 0.00317 -0.84905 D19 -1.04480 0.00050 0.00020 -0.00043 -0.00023 -1.04503 D20 1.05166 0.00048 0.00022 -0.00074 -0.00052 1.05114 D21 -3.12327 0.00048 0.00022 -0.00074 -0.00052 -3.12379 D22 1.17539 -0.00014 -0.00001 -0.00129 -0.00130 1.17410 D23 -3.01133 -0.00016 0.00001 -0.00160 -0.00159 -3.01292 D24 -0.90308 -0.00016 0.00001 -0.00160 -0.00159 -0.90467 D25 -3.08988 -0.00034 -0.00017 -0.00133 -0.00150 -3.09138 D26 -0.99342 -0.00036 -0.00014 -0.00164 -0.00179 -0.99521 D27 1.11483 -0.00036 -0.00015 -0.00164 -0.00179 1.11304 D28 -0.91933 -0.00022 0.00023 -0.00028 -0.00005 -0.91938 D29 1.16613 -0.00022 0.00020 -0.00024 -0.00003 1.16610 D30 -3.02999 -0.00022 0.00022 -0.00034 -0.00012 -3.03012 D31 3.11529 0.00033 0.00024 0.00125 0.00149 3.11679 D32 -1.08243 0.00033 0.00022 0.00129 0.00151 -1.08091 D33 1.00463 0.00033 0.00024 0.00118 0.00142 1.00605 D34 1.10460 -0.00010 0.00008 0.00121 0.00129 1.10588 D35 -3.09312 -0.00009 0.00006 0.00125 0.00131 -3.09182 D36 -1.00606 -0.00010 0.00007 0.00115 0.00121 -1.00485 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005463 0.001800 NO RMS Displacement 0.001609 0.001200 NO Predicted change in Energy=-1.158677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735835 0.394642 0.920550 2 6 0 0.377782 -0.655681 0.921931 3 6 0 1.452308 -0.523159 2.018377 4 6 0 1.880465 0.916282 2.298977 5 1 0 2.293340 1.361290 1.383421 6 1 0 1.041621 1.530463 2.632153 7 1 0 2.655083 0.943743 3.070772 8 1 0 -1.469026 0.160936 0.140924 9 1 0 -1.264946 0.416869 1.879560 10 1 0 -0.350115 1.399055 0.718723 11 1 0 0.909651 -0.600654 -0.040451 12 1 0 -0.047199 -1.663375 0.978141 13 6 0 2.647052 -1.429466 1.727181 14 1 0 2.326644 -2.461152 1.553113 15 1 0 3.162792 -1.072119 0.826533 16 1 0 3.359069 -1.423023 2.557278 17 17 0 0.686463 -1.148994 3.612746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530792 0.000000 3 C 2.614489 1.540897 0.000000 4 C 3.002864 2.573981 1.527758 0.000000 5 H 3.213185 2.819664 2.159086 1.098517 0.000000 6 H 2.716436 2.853903 2.182372 1.091735 1.776163 7 H 4.052567 3.515931 2.169333 1.093826 1.775488 8 H 1.095446 2.165071 3.539351 4.055468 4.140053 9 H 1.095515 2.183110 2.878609 3.212310 3.714766 10 H 1.094695 2.189307 2.938152 2.775925 2.726006 11 H 2.149828 1.100950 2.130553 2.952371 2.791277 12 H 2.170938 1.095088 2.151908 3.480679 3.845903 13 C 3.927079 2.529181 1.527613 2.533207 2.834008 14 H 4.234911 2.730601 2.176408 3.487470 3.826352 15 H 4.166476 2.817588 2.155831 2.786789 2.643398 16 H 4.769803 3.485863 2.176214 2.779449 3.204078 17 Cl 3.413746 2.753021 1.876220 2.723416 3.722025 6 7 8 9 10 6 H 0.000000 7 H 1.771973 0.000000 8 H 3.792779 5.119089 0.000000 9 H 2.669595 4.130764 1.769182 0.000000 10 H 2.369687 3.843262 1.765998 1.774584 0.000000 11 H 3.420802 3.887339 2.504200 3.074193 2.482376 12 H 3.757910 4.298663 2.459803 2.573495 3.088289 13 C 3.486770 2.727164 4.689103 4.328498 4.242703 14 H 4.329966 3.742255 4.824596 4.614010 4.771000 15 H 3.812226 3.059098 4.841923 4.788613 4.296376 16 H 3.754897 2.522073 5.626560 5.022550 5.010235 17 Cl 2.875272 2.923825 4.291339 3.043658 3.992795 11 12 13 14 15 11 H 0.000000 12 H 1.755696 0.000000 13 C 2.613430 2.806201 0.000000 14 H 2.829977 2.569469 1.094229 0.000000 15 H 2.459794 3.267509 1.097658 1.776648 0.000000 16 H 3.663895 3.762194 1.093649 1.775375 1.776833 17 Cl 3.700856 2.782803 2.734580 2.941775 3.728418 16 17 16 H 0.000000 17 Cl 2.886508 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0670892 2.2690043 1.8726495 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.7966711796 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.92D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000279 -0.000377 0.000762 Rot= 1.000000 -0.000084 -0.000069 -0.000063 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.370463276 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001718305 -0.001817043 0.001878449 2 6 0.003360183 0.002563538 -0.003611953 3 6 -0.003855811 -0.000495280 0.003862711 4 6 0.002196343 -0.000237474 -0.002134027 5 1 -0.000003011 -0.000001490 -0.000001611 6 1 -0.000000529 -0.000003036 0.000005955 7 1 0.000001703 -0.000002161 0.000000550 8 1 0.000001396 -0.000003489 -0.000003332 9 1 0.000002205 0.000000466 -0.000004278 10 1 -0.000001344 -0.000001991 -0.000002687 11 1 -0.000001810 0.000001786 0.000002435 12 1 -0.000003799 -0.000002221 -0.000000631 13 6 -0.000003806 -0.000002248 -0.000010425 14 1 0.000000735 -0.000000330 0.000001432 15 1 0.000001124 0.000000288 0.000003774 16 1 0.000001307 -0.000001162 0.000001993 17 17 0.000023416 0.000001848 0.000011644 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862711 RMS 0.001253701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002663019 RMS 0.000512328 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 65 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-06 DEPred=-1.16D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.2810D+00 3.8610D-02 Trust test= 1.01D+00 RLast= 1.29D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.00354 0.00467 0.01542 0.04006 Eigenvalues --- 0.04463 0.04977 0.05189 0.05250 0.05342 Eigenvalues --- 0.05491 0.05657 0.07220 0.07585 0.07887 Eigenvalues --- 0.11593 0.12988 0.13217 0.13817 0.14072 Eigenvalues --- 0.14970 0.15387 0.15748 0.16324 0.16606 Eigenvalues --- 0.17874 0.18901 0.20093 0.24487 0.28762 Eigenvalues --- 0.29068 0.31116 0.33054 0.33608 0.33747 Eigenvalues --- 0.33996 0.34008 0.34104 0.34299 0.34351 Eigenvalues --- 0.34544 0.34674 0.34829 0.362331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.01729707D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95907 0.04093 Iteration 1 RMS(Cart)= 0.00028644 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89278 -0.00000 -0.00001 -0.00002 -0.00002 2.89275 R2 2.07009 0.00000 0.00000 0.00000 0.00000 2.07010 R3 2.07022 -0.00000 -0.00000 -0.00001 -0.00001 2.07022 R4 2.06867 -0.00000 0.00000 0.00000 0.00000 2.06868 R5 2.91187 0.00003 -0.00001 0.00010 0.00009 2.91196 R6 2.08049 -0.00000 0.00001 -0.00002 -0.00002 2.08048 R7 2.06942 0.00000 0.00001 -0.00000 0.00001 2.06942 R8 2.88704 -0.00001 -0.00001 0.00002 0.00001 2.88705 R9 2.88677 0.00000 0.00000 0.00002 0.00002 2.88679 R10 3.54554 -0.00000 0.00001 -0.00012 -0.00012 3.54542 R11 2.07590 -0.00000 0.00000 -0.00001 -0.00001 2.07589 R12 2.06308 0.00000 -0.00000 0.00001 0.00001 2.06309 R13 2.06703 0.00000 0.00000 0.00000 0.00000 2.06704 R14 2.06779 -0.00000 0.00000 -0.00000 -0.00000 2.06779 R15 2.07427 -0.00000 -0.00000 -0.00000 -0.00001 2.07427 R16 2.06670 0.00000 -0.00000 0.00001 0.00001 2.06670 A1 1.91895 -0.00001 -0.00001 -0.00005 -0.00005 1.91890 A2 1.94388 0.00000 0.00000 0.00001 0.00002 1.94390 A3 1.95345 0.00000 -0.00001 0.00004 0.00002 1.95347 A4 1.87977 0.00000 0.00001 -0.00000 0.00000 1.87978 A5 1.87587 0.00000 0.00000 -0.00000 -0.00000 1.87587 A6 1.88910 0.00000 0.00001 -0.00000 0.00001 1.88911 A7 2.03636 0.00006 0.00003 0.00012 0.00015 2.03652 A8 1.89269 0.00107 -0.00006 0.00005 -0.00000 1.89268 A9 1.92741 -0.00107 0.00006 -0.00016 -0.00010 1.92731 A10 1.85545 -0.00004 -0.00001 -0.00000 -0.00002 1.85543 A11 1.88940 0.00003 -0.00002 -0.00002 -0.00003 1.88936 A12 1.85286 -0.00000 -0.00000 -0.00000 -0.00001 1.85286 A13 1.99013 0.00035 0.00003 -0.00015 -0.00012 1.99001 A14 1.93770 0.00004 -0.00001 -0.00008 -0.00009 1.93761 A15 1.86642 0.00004 -0.00004 0.00030 0.00026 1.86668 A16 1.95499 -0.00115 0.00005 -0.00005 -0.00000 1.95499 A17 1.84689 0.00086 -0.00003 0.00003 0.00001 1.84690 A18 1.85806 -0.00005 0.00000 -0.00002 -0.00002 1.85804 A19 1.91127 -0.00000 0.00001 -0.00001 -0.00000 1.91127 A20 1.95063 -0.00000 0.00001 -0.00005 -0.00005 1.95059 A21 1.93020 -0.00000 -0.00001 0.00002 0.00001 1.93021 A22 1.89151 0.00000 0.00000 0.00002 0.00002 1.89153 A23 1.88782 0.00000 -0.00001 0.00004 0.00003 1.88785 A24 1.89091 0.00000 0.00000 -0.00001 -0.00001 1.89090 A25 1.93980 0.00000 -0.00000 0.00001 0.00001 1.93981 A26 1.90788 0.00000 0.00000 0.00001 0.00002 1.90790 A27 1.94014 -0.00000 0.00000 -0.00002 -0.00001 1.94013 A28 1.89020 0.00000 -0.00000 0.00002 0.00002 1.89022 A29 1.89329 -0.00000 -0.00000 -0.00001 -0.00002 1.89328 A30 1.89122 -0.00000 0.00000 -0.00001 -0.00001 1.89121 D1 -3.07955 0.00054 0.00008 0.00030 0.00037 -3.07918 D2 1.11059 -0.00026 0.00012 0.00018 0.00029 1.11088 D3 -0.91286 -0.00028 0.00013 0.00024 0.00036 -0.91250 D4 -0.99730 0.00054 0.00009 0.00027 0.00035 -0.99694 D5 -3.09034 -0.00026 0.00013 0.00015 0.00028 -3.09007 D6 1.16939 -0.00028 0.00014 0.00021 0.00034 1.16974 D7 1.12014 0.00055 0.00009 0.00030 0.00040 1.12053 D8 -0.97291 -0.00026 0.00013 0.00019 0.00032 -0.97259 D9 -2.99636 -0.00028 0.00014 0.00024 0.00039 -2.99597 D10 -0.69813 -0.00266 0.00000 0.00000 -0.00000 -0.69813 D11 -2.92617 -0.00140 -0.00007 0.00026 0.00018 -2.92599 D12 1.33692 -0.00138 -0.00004 0.00015 0.00010 1.33702 D13 1.41471 -0.00128 -0.00007 0.00014 0.00008 1.41479 D14 -0.81333 -0.00002 -0.00014 0.00040 0.00026 -0.81307 D15 -2.83343 -0.00000 -0.00011 0.00029 0.00018 -2.83324 D16 -2.88410 -0.00129 -0.00008 0.00013 0.00005 -2.88405 D17 1.17105 -0.00003 -0.00016 0.00039 0.00023 1.17128 D18 -0.84905 -0.00001 -0.00013 0.00028 0.00015 -0.84890 D19 -1.04503 0.00048 0.00001 0.00060 0.00061 -1.04441 D20 1.05114 0.00049 0.00002 0.00059 0.00061 1.05175 D21 -3.12379 0.00048 0.00002 0.00055 0.00058 -3.12322 D22 1.17410 -0.00017 0.00005 0.00033 0.00038 1.17448 D23 -3.01292 -0.00017 0.00006 0.00031 0.00037 -3.01254 D24 -0.90467 -0.00017 0.00006 0.00028 0.00034 -0.90433 D25 -3.09138 -0.00031 0.00006 0.00030 0.00036 -3.09102 D26 -0.99521 -0.00031 0.00007 0.00028 0.00036 -0.99485 D27 1.11304 -0.00031 0.00007 0.00025 0.00032 1.11336 D28 -0.91938 -0.00016 0.00000 0.00001 0.00001 -0.91938 D29 1.16610 -0.00016 0.00000 0.00005 0.00005 1.16615 D30 -3.03012 -0.00016 0.00001 0.00003 0.00003 -3.03008 D31 3.11679 0.00028 -0.00006 0.00032 0.00025 3.11704 D32 -1.08091 0.00028 -0.00006 0.00035 0.00029 -1.08062 D33 1.00605 0.00028 -0.00006 0.00034 0.00028 1.00633 D34 1.10588 -0.00012 -0.00005 0.00031 0.00026 1.10614 D35 -3.09182 -0.00012 -0.00005 0.00035 0.00030 -3.09152 D36 -1.00485 -0.00012 -0.00005 0.00033 0.00028 -1.00457 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001135 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-4.592409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R6 R(2,11) 1.101 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5278 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5276 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8762 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0985 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.948 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.376 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9242 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.703 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4796 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2377 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6751 -DE/DX = 0.0001 ! ! A8 A(1,2,11) 108.443 -DE/DX = 0.0011 ! ! A9 A(1,2,12) 110.4323 -DE/DX = -0.0011 ! ! A10 A(3,2,11) 106.3093 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.2545 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1613 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0261 -DE/DX = 0.0003 ! ! A14 A(2,3,13) 111.0218 -DE/DX = 0.0 ! ! A15 A(2,3,17) 106.9382 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.0127 -DE/DX = -0.0012 ! ! A17 A(4,3,17) 105.8189 -DE/DX = 0.0009 ! ! A18 A(13,3,17) 106.4591 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.5078 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7631 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.5923 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3753 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.164 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3411 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1423 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.3134 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.1618 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.3005 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4776 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.359 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.4453 -DE/DX = 0.0005 ! ! D2 D(8,1,2,11) 63.6319 -DE/DX = -0.0003 ! ! D3 D(8,1,2,12) -52.3031 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -57.1408 -DE/DX = 0.0005 ! ! D5 D(9,1,2,11) -177.0637 -DE/DX = -0.0003 ! ! D6 D(9,1,2,12) 67.0014 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 64.1792 -DE/DX = 0.0005 ! ! D8 D(10,1,2,11) -55.7436 -DE/DX = -0.0003 ! ! D9 D(10,1,2,12) -171.6785 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -39.9998 -DE/DX = -0.0027 ! ! D11 D(1,2,3,13) -167.6572 -DE/DX = -0.0014 ! ! D12 D(1,2,3,17) 76.5997 -DE/DX = -0.0014 ! ! D13 D(11,2,3,4) 81.0571 -DE/DX = -0.0013 ! ! D14 D(11,2,3,13) -46.6003 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -162.3434 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -165.2465 -DE/DX = -0.0013 ! ! D17 D(12,2,3,13) 67.0961 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -48.647 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -59.8757 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) 60.2262 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) -178.9802 -DE/DX = 0.0005 ! ! D22 D(13,3,4,5) 67.2707 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -172.6274 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -51.8338 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -177.123 -DE/DX = -0.0003 ! ! D26 D(17,3,4,6) -57.0212 -DE/DX = -0.0003 ! ! D27 D(17,3,4,7) 63.7724 -DE/DX = -0.0003 ! ! D28 D(2,3,13,14) -52.6769 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 66.8128 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -173.6129 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 178.5786 -DE/DX = 0.0003 ! ! D32 D(4,3,13,15) -61.9317 -DE/DX = 0.0003 ! ! D33 D(4,3,13,16) 57.6426 -DE/DX = 0.0003 ! ! D34 D(17,3,13,14) 63.3623 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -177.148 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -57.5737 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01213067 RMS(Int)= 0.00789082 Iteration 2 RMS(Cart)= 0.00008688 RMS(Int)= 0.00789064 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00789064 Iteration 1 RMS(Cart)= 0.00815036 RMS(Int)= 0.00529182 Iteration 2 RMS(Cart)= 0.00547627 RMS(Int)= 0.00584545 Iteration 3 RMS(Cart)= 0.00367800 RMS(Int)= 0.00672602 Iteration 4 RMS(Cart)= 0.00246960 RMS(Int)= 0.00746929 Iteration 5 RMS(Cart)= 0.00165796 RMS(Int)= 0.00801730 Iteration 6 RMS(Cart)= 0.00111295 RMS(Int)= 0.00840274 Iteration 7 RMS(Cart)= 0.00074704 RMS(Int)= 0.00866827 Iteration 8 RMS(Cart)= 0.00050142 RMS(Int)= 0.00884926 Iteration 9 RMS(Cart)= 0.00033654 RMS(Int)= 0.00897190 Iteration 10 RMS(Cart)= 0.00022588 RMS(Int)= 0.00905472 Iteration 11 RMS(Cart)= 0.00015160 RMS(Int)= 0.00911053 Iteration 12 RMS(Cart)= 0.00010175 RMS(Int)= 0.00914808 Iteration 13 RMS(Cart)= 0.00006829 RMS(Int)= 0.00917333 Iteration 14 RMS(Cart)= 0.00004583 RMS(Int)= 0.00919029 Iteration 15 RMS(Cart)= 0.00003076 RMS(Int)= 0.00920169 Iteration 16 RMS(Cart)= 0.00002064 RMS(Int)= 0.00920934 Iteration 17 RMS(Cart)= 0.00001386 RMS(Int)= 0.00921447 Iteration 18 RMS(Cart)= 0.00000930 RMS(Int)= 0.00921792 Iteration 19 RMS(Cart)= 0.00000624 RMS(Int)= 0.00922024 Iteration 20 RMS(Cart)= 0.00000419 RMS(Int)= 0.00922179 Iteration 21 RMS(Cart)= 0.00000281 RMS(Int)= 0.00922283 Iteration 22 RMS(Cart)= 0.00000189 RMS(Int)= 0.00922353 Iteration 23 RMS(Cart)= 0.00000127 RMS(Int)= 0.00922400 Iteration 24 RMS(Cart)= 0.00000085 RMS(Int)= 0.00922432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707277 0.411446 0.911144 2 6 0 0.372784 -0.673067 0.940414 3 6 0 1.464826 -0.532582 2.018506 4 6 0 1.843180 0.918487 2.310999 5 1 0 2.233508 1.387183 1.397330 6 1 0 0.985155 1.498838 2.655999 7 1 0 2.621694 0.965972 3.077916 8 1 0 -1.447704 0.180593 0.137523 9 1 0 -1.235172 0.475325 1.869029 10 1 0 -0.290221 1.397699 0.683322 11 1 0 0.888486 -0.624621 -0.031085 12 1 0 -0.049648 -1.680860 1.012180 13 6 0 2.654384 -1.440403 1.711132 14 1 0 2.330556 -2.472071 1.543388 15 1 0 3.157150 -1.084884 0.802451 16 1 0 3.378547 -1.433333 2.530667 17 17 0 0.724899 -1.148067 3.629015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530868 0.000000 3 C 2.614473 1.540965 0.000000 4 C 2.953222 2.563905 1.527843 0.000000 5 H 3.136344 2.813484 2.159219 1.098554 0.000000 6 H 2.662943 2.834678 2.182464 1.091806 1.776260 7 H 4.010542 3.508982 2.169414 1.093846 1.775521 8 H 1.095452 2.165075 3.539710 4.012282 4.073609 9 H 1.095581 2.183267 2.885864 3.141335 3.617420 10 H 1.094776 2.189462 2.930681 2.725872 2.622808 11 H 2.123132 1.100957 2.131070 2.962765 2.810125 12 H 2.195548 1.095101 2.150550 3.467901 3.843700 13 C 3.920470 2.527550 1.527634 2.565590 2.875908 14 H 4.235898 2.726328 2.176429 3.510362 3.863236 15 H 4.145433 2.818035 2.155873 2.831206 2.705201 16 H 4.766552 3.484467 2.176232 2.817208 3.248211 17 Cl 3.445292 2.752850 1.876181 2.694136 3.699163 6 7 8 9 10 6 H 0.000000 7 H 1.772067 0.000000 8 H 3.741563 5.081607 0.000000 9 H 2.568415 4.071555 1.769223 0.000000 10 H 2.351226 3.794695 1.766073 1.774713 0.000000 11 H 3.426199 3.898702 2.476809 3.054544 2.447347 12 H 3.726049 4.290577 2.486885 2.605531 3.105407 13 C 3.509735 2.767635 4.683055 4.338617 4.216861 14 H 4.337756 3.776198 4.825799 4.637629 4.752190 15 H 3.850821 3.109737 4.821644 4.781667 4.249915 16 H 3.787038 2.574679 5.623575 5.036581 4.988715 17 Cl 2.832067 2.893217 4.321582 3.094324 4.023494 11 12 13 14 15 11 H 0.000000 12 H 1.756172 0.000000 13 C 2.611362 2.803238 0.000000 14 H 2.823402 2.563897 1.094231 0.000000 15 H 2.460378 3.268444 1.097665 1.776663 0.000000 16 H 3.662920 3.757604 1.093663 1.775381 1.776840 17 Cl 3.700958 2.780579 2.736174 2.946347 3.729517 16 17 16 H 0.000000 17 Cl 2.886103 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1067371 2.2448087 1.8774747 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.9891467057 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.84D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.003674 -0.012156 0.018730 Rot= 0.999995 0.000710 -0.002819 -0.001009 Ang= 0.35 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369186249 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004411497 -0.003999436 0.004261413 2 6 0.006187966 0.004733744 -0.007312087 3 6 -0.008683839 0.000670600 0.005763545 4 6 0.007175873 -0.000786974 -0.004261861 5 1 0.000342540 0.000480073 0.000000579 6 1 0.000305002 -0.000791376 -0.000163371 7 1 0.000165040 0.000105328 -0.000050608 8 1 -0.000060486 -0.000095514 0.000064979 9 1 -0.000583014 0.000420538 -0.000036021 10 1 0.000191194 -0.000644781 -0.000058821 11 1 0.001732529 -0.002209805 0.000198596 12 1 -0.002289256 0.001415159 -0.000106066 13 6 0.001089490 0.003080404 0.000784089 14 1 -0.000403212 0.000332978 0.000098363 15 1 0.000035892 0.000005832 -0.000025147 16 1 0.000131733 -0.000048783 0.000004164 17 17 -0.000925955 -0.002667986 0.000838255 ------------------------------------------------------------------- Cartesian Forces: Max 0.008683839 RMS 0.002746526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006990232 RMS 0.001695648 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 66 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00354 0.00467 0.01547 0.03995 Eigenvalues --- 0.04449 0.04980 0.05189 0.05249 0.05344 Eigenvalues --- 0.05489 0.05657 0.07265 0.07564 0.07886 Eigenvalues --- 0.11576 0.12992 0.13220 0.13799 0.14061 Eigenvalues --- 0.14968 0.15381 0.15748 0.16322 0.16613 Eigenvalues --- 0.17870 0.18906 0.20096 0.24415 0.28754 Eigenvalues --- 0.29067 0.31110 0.33073 0.33601 0.33748 Eigenvalues --- 0.33998 0.34007 0.34103 0.34301 0.34351 Eigenvalues --- 0.34544 0.34673 0.34832 0.362281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07452903D-04 EMin= 2.44995425D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02717124 RMS(Int)= 0.00038670 Iteration 2 RMS(Cart)= 0.00044159 RMS(Int)= 0.00008920 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008920 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89292 0.00029 0.00000 -0.00032 -0.00032 2.89260 R2 2.07010 0.00002 0.00000 0.00007 0.00007 2.07017 R3 2.07035 0.00027 0.00000 0.00038 0.00038 2.07073 R4 2.06883 -0.00050 0.00000 -0.00037 -0.00037 2.06845 R5 2.91200 0.00158 0.00000 0.00331 0.00331 2.91531 R6 2.08051 0.00054 0.00000 0.00023 0.00023 2.08073 R7 2.06944 -0.00043 0.00000 -0.00087 -0.00087 2.06857 R8 2.88720 0.00018 0.00000 -0.00054 -0.00054 2.88667 R9 2.88681 -0.00151 0.00000 -0.00102 -0.00102 2.88579 R10 3.54547 0.00196 0.00000 0.00551 0.00551 3.55098 R11 2.07597 0.00033 0.00000 0.00011 0.00011 2.07608 R12 2.06321 -0.00071 0.00000 -0.00042 -0.00042 2.06280 R13 2.06707 0.00009 0.00000 -0.00007 -0.00007 2.06700 R14 2.06780 -0.00021 0.00000 0.00010 0.00010 2.06790 R15 2.07429 0.00004 0.00000 -0.00006 -0.00006 2.07422 R16 2.06672 0.00009 0.00000 -0.00004 -0.00004 2.06668 A1 1.91886 -0.00014 0.00000 -0.00133 -0.00133 1.91754 A2 1.94393 0.00112 0.00000 0.00242 0.00242 1.94635 A3 1.95348 -0.00080 0.00000 -0.00051 -0.00051 1.95298 A4 1.87975 -0.00040 0.00000 -0.00127 -0.00127 1.87848 A5 1.87588 0.00027 0.00000 0.00057 0.00057 1.87645 A6 1.88912 -0.00006 0.00000 0.00003 0.00003 1.88915 A7 2.03619 0.00181 0.00000 0.00324 0.00306 2.03925 A8 1.85712 0.00349 0.00000 0.02811 0.02813 1.88525 A9 1.96173 -0.00454 0.00000 -0.03003 -0.02994 1.93178 A10 1.85604 -0.00197 0.00000 -0.00155 -0.00180 1.85424 A11 1.88748 0.00121 0.00000 0.00424 0.00408 1.89156 A12 1.85356 0.00003 0.00000 -0.00245 -0.00223 1.85134 A13 1.97797 0.00383 0.00000 0.01642 0.01623 1.99421 A14 1.93574 0.00146 0.00000 0.00335 0.00342 1.93916 A15 1.86623 -0.00190 0.00000 -0.00248 -0.00273 1.86350 A16 1.99335 -0.00689 0.00000 -0.03385 -0.03376 1.95959 A17 1.81821 0.00342 0.00000 0.02091 0.02076 1.83898 A18 1.85966 0.00025 0.00000 -0.00242 -0.00225 1.85741 A19 1.91131 0.00079 0.00000 0.00157 0.00157 1.91288 A20 1.95058 -0.00083 0.00000 -0.00069 -0.00069 1.94989 A21 1.93019 0.00014 0.00000 -0.00111 -0.00111 1.92908 A22 1.89152 0.00008 0.00000 0.00012 0.00012 1.89164 A23 1.88780 -0.00040 0.00000 -0.00060 -0.00060 1.88720 A24 1.89094 0.00022 0.00000 0.00072 0.00072 1.89166 A25 1.93980 -0.00077 0.00000 -0.00040 -0.00040 1.93940 A26 1.90790 0.00012 0.00000 -0.00031 -0.00031 1.90760 A27 1.94013 0.00029 0.00000 0.00037 0.00037 1.94049 A28 1.89021 0.00025 0.00000 -0.00009 -0.00009 1.89012 A29 1.89328 0.00022 0.00000 0.00004 0.00004 1.89332 A30 1.89121 -0.00009 0.00000 0.00041 0.00041 1.89162 D1 -3.09709 0.00058 0.00000 0.00902 0.00903 -3.08806 D2 1.11909 -0.00057 0.00000 -0.01151 -0.01165 1.10744 D3 -0.90278 -0.00030 0.00000 -0.00963 -0.00951 -0.91229 D4 -1.01489 0.00069 0.00000 0.00810 0.00812 -1.00678 D5 -3.08190 -0.00045 0.00000 -0.01242 -0.01256 -3.09446 D6 1.17942 -0.00019 0.00000 -0.01054 -0.01042 1.16900 D7 1.10263 0.00085 0.00000 0.00951 0.00952 1.11215 D8 -0.96438 -0.00030 0.00000 -0.01102 -0.01116 -0.97554 D9 -2.98625 -0.00003 0.00000 -0.00914 -0.00902 -2.99526 D10 -0.61087 -0.00699 0.00000 0.00000 0.00000 -0.61087 D11 -2.87989 -0.00202 0.00000 0.02990 0.02994 -2.84995 D12 1.38242 -0.00199 0.00000 0.03245 0.03240 1.41482 D13 1.45672 -0.00289 0.00000 0.03661 0.03659 1.49331 D14 -0.81229 0.00209 0.00000 0.06651 0.06653 -0.74576 D15 -2.83317 0.00211 0.00000 0.06906 0.06899 -2.76418 D16 -2.84188 -0.00326 0.00000 0.03500 0.03504 -2.80684 D17 1.17229 0.00172 0.00000 0.06490 0.06498 1.23727 D18 -0.84859 0.00175 0.00000 0.06746 0.06744 -0.78115 D19 -1.05959 0.00079 0.00000 0.00816 0.00829 -1.05129 D20 1.03660 0.00088 0.00000 0.00892 0.00905 1.04565 D21 -3.13835 0.00070 0.00000 0.00860 0.00873 -3.12961 D22 1.18004 0.00013 0.00000 -0.00271 -0.00266 1.17738 D23 -3.00696 0.00022 0.00000 -0.00196 -0.00191 -3.00887 D24 -0.89872 0.00004 0.00000 -0.00227 -0.00223 -0.90094 D25 -3.08151 -0.00088 0.00000 -0.00949 -0.00967 -3.09118 D26 -0.98532 -0.00078 0.00000 -0.00873 -0.00891 -0.99423 D27 1.12292 -0.00096 0.00000 -0.00905 -0.00923 1.11369 D28 -0.91447 0.00070 0.00000 0.00629 0.00637 -0.90810 D29 1.17105 0.00060 0.00000 0.00573 0.00581 1.17687 D30 -3.02518 0.00075 0.00000 0.00627 0.00635 -3.01882 D31 3.10784 0.00001 0.00000 0.00967 0.00967 3.11751 D32 -1.08983 -0.00009 0.00000 0.00911 0.00911 -1.08071 D33 0.99713 0.00006 0.00000 0.00965 0.00966 1.00678 D34 1.11048 -0.00066 0.00000 0.00369 0.00361 1.11408 D35 -3.08719 -0.00076 0.00000 0.00313 0.00305 -3.08414 D36 -1.00023 -0.00061 0.00000 0.00367 0.00359 -0.99665 Item Value Threshold Converged? Maximum Force 0.003802 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.101659 0.001800 NO RMS Displacement 0.027133 0.001200 NO Predicted change in Energy=-4.663313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713264 0.412898 0.897838 2 6 0 0.361447 -0.676131 0.943096 3 6 0 1.453414 -0.532673 2.023377 4 6 0 1.857072 0.910414 2.320020 5 1 0 2.250831 1.378022 1.407195 6 1 0 1.010367 1.502438 2.672376 7 1 0 2.640338 0.940510 3.082915 8 1 0 -1.456219 0.171067 0.129963 9 1 0 -1.240441 0.497344 1.854755 10 1 0 -0.291663 1.392484 0.651328 11 1 0 0.884982 -0.678417 -0.025550 12 1 0 -0.095121 -1.665961 1.043178 13 6 0 2.657578 -1.417642 1.708985 14 1 0 2.349606 -2.451195 1.523576 15 1 0 3.159416 -1.040808 0.808458 16 1 0 3.377268 -1.412803 2.532436 17 17 0 0.719535 -1.183889 3.625985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530697 0.000000 3 C 2.618288 1.542718 0.000000 4 C 2.979387 2.578748 1.527559 0.000000 5 H 3.158602 2.829258 2.160164 1.098614 0.000000 6 H 2.703144 2.856163 2.181551 1.091584 1.776208 7 H 4.037274 3.519332 2.168336 1.093810 1.775154 8 H 1.095489 2.163987 3.542066 4.039911 4.102472 9 H 1.095781 2.184997 2.888983 3.159381 3.628344 10 H 1.094579 2.188801 2.938374 2.762967 2.652512 11 H 2.144295 1.101076 2.131304 2.995169 2.854337 12 H 2.173679 1.094639 2.154783 3.475499 3.860289 13 C 3.920638 2.531529 1.527096 2.536536 2.841171 14 H 4.239781 2.727744 2.175704 3.489603 3.832258 15 H 4.137499 2.824845 2.155150 2.790732 2.652310 16 H 4.768389 3.487673 2.176001 2.784502 3.213056 17 Cl 3.470651 2.753895 1.879099 2.717654 3.719043 6 7 8 9 10 6 H 0.000000 7 H 1.772318 0.000000 8 H 3.784238 5.108204 0.000000 9 H 2.597086 4.094535 1.768594 0.000000 10 H 2.406659 3.835822 1.766315 1.774737 0.000000 11 H 3.471405 3.919790 2.495401 3.071707 2.476143 12 H 3.730300 4.293827 2.461956 2.578819 3.089703 13 C 3.488308 2.729260 4.684082 4.345454 4.208737 14 H 4.329494 3.744293 4.827289 4.657467 4.744575 15 H 3.815849 3.060754 4.820071 4.776964 4.225582 16 H 3.757716 2.526692 5.625221 5.042930 4.986908 17 Cl 2.865363 2.915044 4.334971 3.131342 4.063102 11 12 13 14 15 11 H 0.000000 12 H 1.754430 0.000000 13 C 2.587887 2.842940 0.000000 14 H 2.772663 2.612291 1.094283 0.000000 15 H 2.449479 3.322336 1.097631 1.776620 0.000000 16 H 3.646108 3.786748 1.093640 1.775428 1.777059 17 Cl 3.690065 2.750808 2.735971 2.946747 3.729872 16 17 16 H 0.000000 17 Cl 2.883018 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1009658 2.2326976 1.8628472 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4795248997 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.83D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001708 0.011118 0.002084 Rot= 0.999990 -0.004047 0.001107 -0.001362 Ang= -0.51 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.369651601 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002302484 -0.002152548 0.002726854 2 6 0.004664795 0.002977273 -0.005098132 3 6 -0.005178477 -0.000648262 0.005162845 4 6 0.002889786 -0.000227163 -0.002888249 5 1 0.000016055 0.000002143 0.000002017 6 1 -0.000010244 0.000011752 -0.000038473 7 1 -0.000019581 0.000013212 0.000007703 8 1 0.000002510 0.000031337 0.000016320 9 1 -0.000032364 0.000017034 -0.000002046 10 1 0.000015301 0.000009224 0.000046370 11 1 0.000000723 -0.000138109 0.000008824 12 1 -0.000071695 0.000073970 0.000029340 13 6 0.000055191 0.000076381 0.000086218 14 1 -0.000002543 0.000018866 -0.000005438 15 1 -0.000002828 0.000012966 -0.000029074 16 1 0.000004280 0.000005923 -0.000016905 17 17 -0.000028425 -0.000083999 -0.000008177 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178477 RMS 0.001684337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003545478 RMS 0.000685157 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 66 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.65D-04 DEPred=-4.66D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.2810D+00 5.0169D-01 Trust test= 9.98D-01 RLast= 1.67D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00354 0.00467 0.01534 0.04007 Eigenvalues --- 0.04460 0.04979 0.05188 0.05246 0.05343 Eigenvalues --- 0.05494 0.05657 0.07244 0.07584 0.07894 Eigenvalues --- 0.11577 0.12988 0.13215 0.13800 0.14038 Eigenvalues --- 0.14969 0.15377 0.15771 0.16324 0.16593 Eigenvalues --- 0.17879 0.18852 0.20117 0.24404 0.28762 Eigenvalues --- 0.29126 0.31123 0.33122 0.33606 0.33753 Eigenvalues --- 0.33997 0.34011 0.34103 0.34315 0.34348 Eigenvalues --- 0.34542 0.34673 0.34839 0.364181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.64400523D-06 EMin= 2.44843468D-03 Quartic linear search produced a step of 0.03172. Iteration 1 RMS(Cart)= 0.00240123 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89260 0.00005 -0.00001 0.00027 0.00026 2.89285 R2 2.07017 -0.00002 0.00000 -0.00003 -0.00003 2.07014 R3 2.07073 0.00002 0.00001 -0.00000 0.00001 2.07074 R4 2.06845 0.00000 -0.00001 -0.00001 -0.00002 2.06843 R5 2.91531 -0.00010 0.00011 -0.00019 -0.00008 2.91523 R6 2.08073 -0.00001 0.00001 -0.00015 -0.00015 2.08059 R7 2.06857 -0.00003 -0.00003 -0.00001 -0.00004 2.06853 R8 2.88667 0.00000 -0.00002 0.00008 0.00006 2.88673 R9 2.88579 -0.00003 -0.00003 0.00009 0.00006 2.88585 R10 3.55098 0.00003 0.00017 -0.00046 -0.00029 3.55069 R11 2.07608 0.00000 0.00000 -0.00001 -0.00001 2.07607 R12 2.06280 0.00000 -0.00001 0.00001 -0.00000 2.06279 R13 2.06700 -0.00001 -0.00000 -0.00003 -0.00003 2.06697 R14 2.06790 -0.00002 0.00000 -0.00002 -0.00001 2.06788 R15 2.07422 0.00003 -0.00000 0.00006 0.00006 2.07428 R16 2.06668 -0.00001 -0.00000 -0.00002 -0.00003 2.06665 A1 1.91754 0.00004 -0.00004 0.00042 0.00038 1.91792 A2 1.94635 0.00004 0.00008 -0.00022 -0.00014 1.94621 A3 1.95298 -0.00003 -0.00002 0.00016 0.00015 1.95312 A4 1.87848 -0.00003 -0.00004 -0.00007 -0.00011 1.87837 A5 1.87645 0.00000 0.00002 -0.00003 -0.00001 1.87645 A6 1.88915 -0.00002 0.00000 -0.00029 -0.00029 1.88887 A7 2.03925 -0.00038 0.00010 -0.00125 -0.00116 2.03809 A8 1.88525 0.00159 0.00089 0.00081 0.00170 1.88695 A9 1.93178 -0.00133 -0.00095 -0.00033 -0.00128 1.93051 A10 1.85424 0.00006 -0.00006 0.00084 0.00077 1.85502 A11 1.89156 0.00024 0.00013 0.00009 0.00021 1.89177 A12 1.85134 -0.00009 -0.00007 0.00001 -0.00005 1.85128 A13 1.99421 0.00040 0.00052 -0.00062 -0.00011 1.99410 A14 1.93916 0.00023 0.00011 0.00034 0.00045 1.93960 A15 1.86350 -0.00005 -0.00009 0.00014 0.00005 1.86355 A16 1.95959 -0.00163 -0.00107 -0.00035 -0.00142 1.95818 A17 1.83898 0.00124 0.00066 0.00046 0.00111 1.84009 A18 1.85741 -0.00007 -0.00007 0.00012 0.00006 1.85747 A19 1.91288 0.00000 0.00005 -0.00025 -0.00020 1.91268 A20 1.94989 -0.00001 -0.00002 0.00032 0.00030 1.95018 A21 1.92908 0.00002 -0.00004 0.00008 0.00005 1.92912 A22 1.89164 -0.00001 0.00000 -0.00012 -0.00012 1.89153 A23 1.88720 -0.00001 -0.00002 0.00005 0.00003 1.88722 A24 1.89166 -0.00000 0.00002 -0.00008 -0.00006 1.89160 A25 1.93940 -0.00001 -0.00001 0.00008 0.00007 1.93946 A26 1.90760 -0.00002 -0.00001 -0.00021 -0.00022 1.90738 A27 1.94049 0.00002 0.00001 0.00011 0.00012 1.94061 A28 1.89012 0.00001 -0.00000 -0.00008 -0.00008 1.89004 A29 1.89332 0.00000 0.00000 0.00008 0.00009 1.89340 A30 1.89162 0.00000 0.00001 0.00001 0.00002 1.89164 D1 -3.08806 0.00071 0.00029 -0.00433 -0.00404 -3.09210 D2 1.10744 -0.00033 -0.00037 -0.00521 -0.00558 1.10185 D3 -0.91229 -0.00042 -0.00030 -0.00551 -0.00580 -0.91809 D4 -1.00678 0.00072 0.00026 -0.00427 -0.00402 -1.01079 D5 -3.09446 -0.00032 -0.00040 -0.00515 -0.00556 -3.10002 D6 1.16900 -0.00041 -0.00033 -0.00545 -0.00578 1.16322 D7 1.11215 0.00070 0.00030 -0.00468 -0.00438 1.10777 D8 -0.97554 -0.00035 -0.00035 -0.00556 -0.00592 -0.98146 D9 -2.99526 -0.00043 -0.00029 -0.00586 -0.00614 -3.00140 D10 -0.61087 -0.00355 0.00000 0.00000 0.00000 -0.61087 D11 -2.84995 -0.00182 0.00095 0.00071 0.00166 -2.84828 D12 1.41482 -0.00183 0.00103 0.00031 0.00134 1.41616 D13 1.49331 -0.00169 0.00116 0.00088 0.00204 1.49535 D14 -0.74576 0.00003 0.00211 0.00159 0.00370 -0.74206 D15 -2.76418 0.00003 0.00219 0.00119 0.00338 -2.76080 D16 -2.80684 -0.00165 0.00111 0.00134 0.00245 -2.80439 D17 1.23727 0.00007 0.00206 0.00205 0.00412 1.24138 D18 -0.78115 0.00006 0.00214 0.00165 0.00379 -0.77736 D19 -1.05129 0.00057 0.00026 -0.00283 -0.00256 -1.05386 D20 1.04565 0.00055 0.00029 -0.00295 -0.00266 1.04299 D21 -3.12961 0.00056 0.00028 -0.00278 -0.00250 -3.13211 D22 1.17738 -0.00021 -0.00008 -0.00321 -0.00329 1.17409 D23 -3.00887 -0.00022 -0.00006 -0.00332 -0.00338 -3.01225 D24 -0.90094 -0.00022 -0.00007 -0.00316 -0.00322 -0.90417 D25 -3.09118 -0.00039 -0.00031 -0.00297 -0.00328 -3.09446 D26 -0.99423 -0.00040 -0.00028 -0.00308 -0.00337 -0.99761 D27 1.11369 -0.00039 -0.00029 -0.00292 -0.00322 1.11047 D28 -0.90810 -0.00021 0.00020 -0.00136 -0.00116 -0.90926 D29 1.17687 -0.00022 0.00018 -0.00155 -0.00136 1.17550 D30 -3.01882 -0.00022 0.00020 -0.00160 -0.00140 -3.02022 D31 3.11751 0.00042 0.00031 -0.00051 -0.00020 3.11731 D32 -1.08071 0.00040 0.00029 -0.00069 -0.00041 -1.08112 D33 1.00678 0.00040 0.00031 -0.00075 -0.00044 1.00634 D34 1.11408 -0.00019 0.00011 -0.00095 -0.00084 1.11324 D35 -3.08414 -0.00020 0.00010 -0.00113 -0.00104 -3.08518 D36 -0.99665 -0.00020 0.00011 -0.00119 -0.00108 -0.99773 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.009230 0.001800 NO RMS Displacement 0.002401 0.001200 NO Predicted change in Energy=-1.725766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712737 0.413299 0.898463 2 6 0 0.360970 -0.676935 0.943062 3 6 0 1.452815 -0.533230 2.023373 4 6 0 1.856749 0.909984 2.319200 5 1 0 2.253120 1.375954 1.406671 6 1 0 1.009743 1.503338 2.668583 7 1 0 2.638131 0.940555 3.083982 8 1 0 -1.454271 0.174776 0.128207 9 1 0 -1.242023 0.495297 1.854436 10 1 0 -0.289764 1.393343 0.656212 11 1 0 0.884020 -0.682106 -0.025747 12 1 0 -0.097750 -1.665555 1.045041 13 6 0 2.658080 -1.416733 1.708927 14 1 0 2.351507 -2.450796 1.524083 15 1 0 3.158808 -1.039560 0.807887 16 1 0 3.378250 -1.410449 2.531930 17 17 0 0.719498 -1.185526 3.625619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530832 0.000000 3 C 2.617433 1.542676 0.000000 4 C 2.977826 2.578647 1.527594 0.000000 5 H 3.159318 2.830109 2.160044 1.098611 0.000000 6 H 2.699713 2.855156 2.181792 1.091584 1.776129 7 H 4.035196 3.519272 2.168388 1.093794 1.775155 8 H 1.095472 2.164371 3.541761 4.037800 4.101469 9 H 1.095788 2.185021 2.889387 3.160752 3.632089 10 H 1.094567 2.189016 2.935540 2.758021 2.651368 11 H 2.145626 1.100999 2.131803 2.996619 2.856898 12 H 2.172863 1.094620 2.154889 3.475190 3.861107 13 C 3.920240 2.531909 1.527127 2.535385 2.838037 14 H 4.240759 2.728811 2.175776 3.488817 3.829815 15 H 4.136166 2.824476 2.155038 2.789291 2.648305 16 H 4.767646 3.488054 2.176108 2.782918 3.208764 17 Cl 3.470579 2.753782 1.878945 2.718682 3.719799 6 7 8 9 10 6 H 0.000000 7 H 1.772266 0.000000 8 H 3.780205 5.105954 0.000000 9 H 2.597967 4.094585 1.768516 0.000000 10 H 2.398011 3.830359 1.766287 1.774549 0.000000 11 H 3.471510 3.921779 2.495106 3.072690 2.479985 12 H 3.728849 4.293499 2.463240 2.575609 3.089485 13 C 3.487803 2.729100 4.684336 4.346014 4.206486 14 H 4.329595 3.743889 4.829705 4.658547 4.744146 15 H 3.814052 3.061465 4.818410 4.776857 4.223112 16 H 3.757480 2.525819 5.625307 5.043589 4.983362 17 Cl 2.868823 2.914574 4.336771 3.132063 4.060364 11 12 13 14 15 11 H 0.000000 12 H 1.754318 0.000000 13 C 2.587674 2.845568 0.000000 14 H 2.771959 2.616285 1.094277 0.000000 15 H 2.448955 3.324648 1.097661 1.776586 0.000000 16 H 3.646008 3.789261 1.093626 1.775466 1.777086 17 Cl 3.689576 2.749128 2.735921 2.946323 3.729765 16 17 16 H 0.000000 17 Cl 2.883697 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1012584 2.2331420 1.8627877 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4880700761 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.83D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000157 0.000171 0.000058 Rot= 1.000000 -0.000168 0.000007 -0.000069 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369653307 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002245544 -0.002124883 0.002585464 2 6 0.004406022 0.002952959 -0.004905517 3 6 -0.004926626 -0.000644484 0.005090660 4 6 0.002786938 -0.000212335 -0.002767752 5 1 0.000000047 -0.000000951 0.000002532 6 1 -0.000001918 0.000003449 0.000000357 7 1 -0.000001097 0.000001282 -0.000002203 8 1 0.000000854 -0.000001756 0.000007324 9 1 0.000004511 0.000002234 0.000009247 10 1 0.000000804 0.000000120 -0.000008541 11 1 -0.000018950 -0.000002846 -0.000009888 12 1 0.000003833 0.000013012 0.000001418 13 6 -0.000000008 -0.000007838 0.000015169 14 1 0.000003029 0.000002800 -0.000002509 15 1 -0.000000708 0.000001520 -0.000006692 16 1 -0.000002327 0.000001860 -0.000004126 17 17 -0.000008862 0.000015858 -0.000004942 ------------------------------------------------------------------- Cartesian Forces: Max 0.005090660 RMS 0.001624056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003422518 RMS 0.000658605 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 66 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.71D-06 DEPred=-1.73D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 1.2810D+00 6.2132D-02 Trust test= 9.89D-01 RLast= 2.07D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00274 0.00353 0.00472 0.01434 0.04012 Eigenvalues --- 0.04459 0.04978 0.05185 0.05245 0.05346 Eigenvalues --- 0.05490 0.05658 0.07278 0.07583 0.07889 Eigenvalues --- 0.11694 0.12985 0.13218 0.13801 0.14019 Eigenvalues --- 0.14978 0.15311 0.15775 0.16324 0.16635 Eigenvalues --- 0.17848 0.18848 0.20326 0.23569 0.28732 Eigenvalues --- 0.29136 0.31096 0.32998 0.33552 0.33703 Eigenvalues --- 0.33997 0.34005 0.34099 0.34267 0.34339 Eigenvalues --- 0.34537 0.34674 0.34839 0.358951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.69546638D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84241 0.15759 Iteration 1 RMS(Cart)= 0.00066907 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89285 -0.00002 -0.00004 0.00002 -0.00002 2.89284 R2 2.07014 -0.00001 0.00001 -0.00002 -0.00002 2.07012 R3 2.07074 0.00001 -0.00000 0.00001 0.00001 2.07075 R4 2.06843 0.00000 0.00000 0.00000 0.00001 2.06844 R5 2.91523 0.00002 0.00001 0.00012 0.00014 2.91537 R6 2.08059 -0.00000 0.00002 -0.00005 -0.00003 2.08056 R7 2.06853 -0.00001 0.00001 -0.00004 -0.00004 2.06850 R8 2.88673 0.00000 -0.00001 0.00003 0.00002 2.88676 R9 2.88585 0.00000 -0.00001 -0.00000 -0.00001 2.88584 R10 3.55069 -0.00001 0.00005 -0.00010 -0.00006 3.55063 R11 2.07607 -0.00000 0.00000 0.00000 0.00000 2.07607 R12 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R13 2.06697 -0.00000 0.00000 -0.00001 -0.00001 2.06696 R14 2.06788 -0.00000 0.00000 -0.00001 -0.00001 2.06788 R15 2.07428 0.00001 -0.00001 0.00003 0.00002 2.07430 R16 2.06665 -0.00000 0.00000 -0.00002 -0.00001 2.06664 A1 1.91792 0.00000 -0.00006 0.00012 0.00006 1.91798 A2 1.94621 -0.00001 0.00002 -0.00008 -0.00006 1.94615 A3 1.95312 -0.00000 -0.00002 0.00002 -0.00001 1.95312 A4 1.87837 0.00000 0.00002 -0.00004 -0.00002 1.87835 A5 1.87645 -0.00000 0.00000 0.00000 0.00001 1.87645 A6 1.88887 0.00000 0.00005 -0.00002 0.00002 1.88889 A7 2.03809 -0.00007 0.00018 -0.00052 -0.00034 2.03776 A8 1.88695 0.00140 -0.00027 0.00042 0.00015 1.88710 A9 1.93051 -0.00132 0.00020 -0.00027 -0.00007 1.93044 A10 1.85502 0.00002 -0.00012 0.00047 0.00034 1.85536 A11 1.89177 0.00008 -0.00003 -0.00003 -0.00007 1.89170 A12 1.85128 -0.00003 0.00001 0.00001 0.00002 1.85130 A13 1.99410 0.00047 0.00002 -0.00003 -0.00001 1.99409 A14 1.93960 0.00007 -0.00007 0.00010 0.00003 1.93964 A15 1.86355 0.00001 -0.00001 0.00003 0.00002 1.86358 A16 1.95818 -0.00150 0.00022 -0.00026 -0.00004 1.95814 A17 1.84009 0.00110 -0.00018 0.00009 -0.00009 1.84000 A18 1.85747 -0.00004 -0.00001 0.00009 0.00008 1.85755 A19 1.91268 -0.00000 0.00003 -0.00003 0.00000 1.91268 A20 1.95018 0.00000 -0.00005 0.00005 0.00001 1.95019 A21 1.92912 0.00000 -0.00001 0.00002 0.00001 1.92914 A22 1.89153 -0.00000 0.00002 -0.00004 -0.00002 1.89151 A23 1.88722 -0.00000 -0.00000 -0.00001 -0.00001 1.88721 A24 1.89160 -0.00000 0.00001 -0.00000 0.00001 1.89161 A25 1.93946 0.00000 -0.00001 0.00005 0.00004 1.93951 A26 1.90738 -0.00000 0.00003 -0.00010 -0.00006 1.90732 A27 1.94061 0.00000 -0.00002 0.00005 0.00003 1.94065 A28 1.89004 -0.00000 0.00001 -0.00005 -0.00004 1.89000 A29 1.89340 -0.00000 -0.00001 0.00004 0.00003 1.89343 A30 1.89164 0.00000 -0.00000 -0.00000 -0.00000 1.89164 D1 -3.09210 0.00072 0.00064 0.00123 0.00187 -3.09024 D2 1.10185 -0.00033 0.00088 0.00065 0.00153 1.10338 D3 -0.91809 -0.00038 0.00091 0.00053 0.00145 -0.91664 D4 -1.01079 0.00072 0.00063 0.00121 0.00184 -1.00895 D5 -3.10002 -0.00033 0.00088 0.00062 0.00150 -3.09852 D6 1.16322 -0.00038 0.00091 0.00051 0.00142 1.16464 D7 1.10777 0.00072 0.00069 0.00113 0.00182 1.10959 D8 -0.98146 -0.00033 0.00093 0.00055 0.00148 -0.97998 D9 -3.00140 -0.00038 0.00097 0.00044 0.00141 -3.00000 D10 -0.61087 -0.00342 -0.00000 0.00000 -0.00000 -0.61087 D11 -2.84828 -0.00181 -0.00026 0.00029 0.00003 -2.84825 D12 1.41616 -0.00180 -0.00021 0.00011 -0.00010 1.41606 D13 1.49535 -0.00165 -0.00032 0.00056 0.00024 1.49559 D14 -0.74206 -0.00003 -0.00058 0.00085 0.00027 -0.74179 D15 -2.76080 -0.00002 -0.00053 0.00068 0.00014 -2.76066 D16 -2.80439 -0.00164 -0.00039 0.00079 0.00040 -2.80398 D17 1.24138 -0.00002 -0.00065 0.00108 0.00044 1.24182 D18 -0.77736 -0.00001 -0.00060 0.00091 0.00031 -0.77705 D19 -1.05386 0.00060 0.00040 -0.00039 0.00002 -1.05384 D20 1.04299 0.00060 0.00042 -0.00042 0.00000 1.04299 D21 -3.13211 0.00060 0.00039 -0.00037 0.00003 -3.13209 D22 1.17409 -0.00022 0.00052 -0.00050 0.00002 1.17411 D23 -3.01225 -0.00022 0.00053 -0.00053 0.00000 -3.01224 D24 -0.90417 -0.00022 0.00051 -0.00048 0.00003 -0.90414 D25 -3.09446 -0.00038 0.00052 -0.00047 0.00005 -3.09441 D26 -0.99761 -0.00038 0.00053 -0.00050 0.00003 -0.99757 D27 1.11047 -0.00038 0.00051 -0.00045 0.00006 1.11053 D28 -0.90926 -0.00019 0.00018 -0.00018 0.00001 -0.90925 D29 1.17550 -0.00019 0.00021 -0.00027 -0.00005 1.17545 D30 -3.02022 -0.00019 0.00022 -0.00030 -0.00008 -3.02030 D31 3.11731 0.00036 0.00003 -0.00001 0.00003 3.11733 D32 -1.08112 0.00036 0.00006 -0.00010 -0.00003 -1.08115 D33 1.00634 0.00036 0.00007 -0.00013 -0.00006 1.00628 D34 1.11324 -0.00017 0.00013 -0.00003 0.00010 1.11334 D35 -3.08518 -0.00017 0.00016 -0.00012 0.00004 -3.08514 D36 -0.99773 -0.00017 0.00017 -0.00016 0.00001 -0.99771 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002917 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-7.538013D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712492 0.413396 0.898451 2 6 0 0.361050 -0.677004 0.942719 3 6 0 1.452741 -0.533345 2.023294 4 6 0 1.856517 0.909878 2.319355 5 1 0 2.253002 1.375985 1.406945 6 1 0 1.009407 1.503138 2.668655 7 1 0 2.637776 0.940435 3.084258 8 1 0 -1.455119 0.174307 0.129439 9 1 0 -1.240479 0.496394 1.855062 10 1 0 -0.289631 1.393119 0.654698 11 1 0 0.883957 -0.682314 -0.026150 12 1 0 -0.097854 -1.665505 1.044818 13 6 0 2.658157 -1.416677 1.708978 14 1 0 2.351775 -2.450755 1.523928 15 1 0 3.158954 -1.039316 0.808043 16 1 0 3.378214 -1.410379 2.532071 17 17 0 0.719173 -1.185700 3.625365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530824 0.000000 3 C 2.617217 1.542748 0.000000 4 C 2.977461 2.578709 1.527605 0.000000 5 H 3.159003 2.830151 2.160056 1.098611 0.000000 6 H 2.699278 2.855213 2.181811 1.091588 1.776122 7 H 4.034826 3.519344 2.168405 1.093790 1.775143 8 H 1.095463 2.164399 3.541626 4.037788 4.101977 9 H 1.095794 2.184978 2.888270 3.158785 3.630276 10 H 1.094571 2.189007 2.936014 2.758723 2.651632 11 H 2.145721 1.100985 2.132119 2.997055 2.857384 12 H 2.172793 1.094601 2.154889 3.475141 3.861129 13 C 3.920127 2.531989 1.527120 2.535358 2.838016 14 H 4.240792 2.728916 2.175796 3.488816 3.829802 15 H 4.136017 2.824478 2.154995 2.789222 2.648228 16 H 4.767468 3.488146 2.176118 2.782877 3.208713 17 Cl 3.470278 2.753836 1.878914 2.718576 3.719710 6 7 8 9 10 6 H 0.000000 7 H 1.772271 0.000000 8 H 3.779855 5.105850 0.000000 9 H 2.595661 4.092550 1.768499 0.000000 10 H 2.399089 3.831109 1.766286 1.774572 0.000000 11 H 3.471875 3.922224 2.495854 3.072710 2.479574 12 H 3.728695 4.293473 2.462721 2.576023 3.089361 13 C 3.487789 2.729063 4.684572 4.345175 4.206651 14 H 4.329621 3.743875 4.829906 4.658286 4.744255 15 H 3.813987 3.061404 4.819030 4.775946 4.222912 16 H 3.757457 2.525765 5.625388 5.042465 4.983696 17 Cl 2.868688 2.914495 4.335743 3.131078 4.061139 11 12 13 14 15 11 H 0.000000 12 H 1.754306 0.000000 13 C 2.588000 2.845807 0.000000 14 H 2.772114 2.616647 1.094272 0.000000 15 H 2.449273 3.324901 1.097671 1.776567 0.000000 16 H 3.646354 3.789467 1.093620 1.775476 1.777087 17 Cl 3.689731 2.748994 2.735972 2.946488 3.729780 16 17 16 H 0.000000 17 Cl 2.883795 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1012229 2.2333461 1.8629139 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4921465568 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.83D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000243 0.000200 -0.000282 Rot= 1.000000 -0.000039 0.000049 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.369653384 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002253674 -0.002118477 0.002569550 2 6 0.004391822 0.002962132 -0.004837235 3 6 -0.004914412 -0.000638650 0.005054644 4 6 0.002785934 -0.000207082 -0.002779546 5 1 0.000000572 -0.000001091 0.000002117 6 1 0.000001052 0.000001494 -0.000001144 7 1 -0.000001100 -0.000000464 0.000000688 8 1 -0.000000900 0.000001208 -0.000001671 9 1 0.000000607 -0.000001712 0.000000824 10 1 0.000001610 0.000001368 -0.000000609 11 1 -0.000003402 0.000003228 -0.000001226 12 1 0.000003927 -0.000001521 0.000001174 13 6 0.000000423 -0.000003901 0.000001634 14 1 -0.000000097 -0.000000389 0.000000845 15 1 -0.000001141 -0.000001031 -0.000001236 16 1 -0.000000623 0.000000593 -0.000000222 17 17 -0.000010597 0.000004296 -0.000008588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005054644 RMS 0.001616520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003420581 RMS 0.000658130 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 66 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.66D-08 DEPred=-7.54D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.90D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00296 0.00356 0.00473 0.01635 0.03781 Eigenvalues --- 0.04406 0.04981 0.05184 0.05240 0.05345 Eigenvalues --- 0.05492 0.05657 0.07201 0.07678 0.07881 Eigenvalues --- 0.11425 0.12962 0.13216 0.13722 0.13999 Eigenvalues --- 0.14644 0.15018 0.15760 0.16308 0.16587 Eigenvalues --- 0.17696 0.18711 0.19803 0.23095 0.28710 Eigenvalues --- 0.29141 0.30732 0.32828 0.33514 0.33674 Eigenvalues --- 0.33990 0.34011 0.34096 0.34241 0.34339 Eigenvalues --- 0.34549 0.34675 0.34844 0.355621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.44235677D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00378 0.01324 -0.01702 Iteration 1 RMS(Cart)= 0.00015751 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89284 -0.00000 0.00000 -0.00001 -0.00001 2.89283 R2 2.07012 0.00000 -0.00000 0.00000 0.00000 2.07013 R3 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R4 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R5 2.91537 -0.00000 -0.00000 0.00001 0.00001 2.91538 R6 2.08056 -0.00000 -0.00000 0.00001 0.00000 2.08056 R7 2.06850 -0.00000 -0.00000 -0.00001 -0.00001 2.06849 R8 2.88676 0.00000 0.00000 -0.00001 -0.00001 2.88675 R9 2.88584 0.00000 0.00000 -0.00001 -0.00001 2.88583 R10 3.55063 -0.00000 -0.00001 0.00005 0.00004 3.55068 R11 2.07607 -0.00000 -0.00000 0.00000 0.00000 2.07608 R12 2.06280 -0.00000 0.00000 -0.00000 -0.00000 2.06280 R13 2.06696 -0.00000 -0.00000 -0.00000 -0.00000 2.06696 R14 2.06788 0.00000 -0.00000 -0.00000 -0.00000 2.06787 R15 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 R16 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A1 1.91798 0.00000 0.00001 0.00002 0.00002 1.91800 A2 1.94615 -0.00000 -0.00000 -0.00001 -0.00002 1.94614 A3 1.95312 -0.00000 0.00000 -0.00002 -0.00002 1.95310 A4 1.87835 0.00000 -0.00000 0.00001 0.00001 1.87835 A5 1.87645 -0.00000 -0.00000 -0.00000 -0.00000 1.87645 A6 1.88889 0.00000 -0.00000 0.00002 0.00001 1.88890 A7 2.03776 -0.00002 -0.00002 -0.00006 -0.00008 2.03768 A8 1.88710 0.00140 0.00003 -0.00006 -0.00003 1.88707 A9 1.93044 -0.00134 -0.00002 0.00009 0.00007 1.93051 A10 1.85536 -0.00002 0.00001 0.00004 0.00005 1.85541 A11 1.89170 0.00007 0.00000 -0.00002 -0.00002 1.89168 A12 1.85130 -0.00002 -0.00000 0.00002 0.00002 1.85132 A13 1.99409 0.00047 -0.00000 0.00011 0.00010 1.99419 A14 1.93964 0.00007 0.00001 0.00001 0.00002 1.93965 A15 1.86358 0.00000 0.00000 -0.00015 -0.00015 1.86343 A16 1.95814 -0.00150 -0.00002 0.00006 0.00003 1.95817 A17 1.84000 0.00111 0.00002 -0.00007 -0.00006 1.83994 A18 1.85755 -0.00005 0.00000 0.00003 0.00003 1.85758 A19 1.91268 0.00000 -0.00000 0.00002 0.00001 1.91270 A20 1.95019 0.00000 0.00001 0.00002 0.00003 1.95022 A21 1.92914 -0.00000 0.00000 -0.00003 -0.00002 1.92911 A22 1.89151 -0.00000 -0.00000 -0.00000 -0.00000 1.89150 A23 1.88721 0.00000 0.00000 -0.00001 -0.00001 1.88720 A24 1.89161 -0.00000 -0.00000 -0.00000 -0.00000 1.89161 A25 1.93951 0.00000 0.00000 -0.00000 -0.00000 1.93951 A26 1.90732 -0.00000 -0.00000 -0.00001 -0.00001 1.90730 A27 1.94065 -0.00000 0.00000 0.00001 0.00001 1.94065 A28 1.89000 -0.00000 -0.00000 -0.00001 -0.00001 1.88999 A29 1.89343 0.00000 0.00000 0.00001 0.00001 1.89344 A30 1.89164 0.00000 0.00000 0.00001 0.00001 1.89164 D1 -3.09024 0.00070 -0.00006 0.00000 -0.00006 -3.09030 D2 1.10338 -0.00033 -0.00009 0.00004 -0.00005 1.10333 D3 -0.91664 -0.00038 -0.00009 0.00000 -0.00009 -0.91673 D4 -1.00895 0.00070 -0.00006 0.00002 -0.00005 -1.00900 D5 -3.09852 -0.00033 -0.00009 0.00005 -0.00004 -3.09856 D6 1.16464 -0.00038 -0.00009 0.00002 -0.00008 1.16457 D7 1.10959 0.00070 -0.00007 0.00001 -0.00006 1.10953 D8 -0.97998 -0.00033 -0.00010 0.00005 -0.00005 -0.98003 D9 -3.00000 -0.00038 -0.00010 0.00001 -0.00009 -3.00009 D10 -0.61087 -0.00342 0.00000 0.00000 -0.00000 -0.61087 D11 -2.84825 -0.00181 0.00003 -0.00018 -0.00015 -2.84840 D12 1.41606 -0.00179 0.00002 -0.00013 -0.00011 1.41596 D13 1.49559 -0.00165 0.00004 -0.00009 -0.00005 1.49554 D14 -0.74179 -0.00003 0.00006 -0.00026 -0.00020 -0.74199 D15 -2.76066 -0.00001 0.00006 -0.00022 -0.00016 -2.76082 D16 -2.80398 -0.00165 0.00004 -0.00006 -0.00002 -2.80400 D17 1.24182 -0.00003 0.00007 -0.00024 -0.00017 1.24165 D18 -0.77705 -0.00001 0.00007 -0.00019 -0.00013 -0.77717 D19 -1.05384 0.00060 -0.00004 -0.00027 -0.00031 -1.05415 D20 1.04299 0.00060 -0.00005 -0.00025 -0.00029 1.04270 D21 -3.13209 0.00060 -0.00004 -0.00025 -0.00029 -3.13238 D22 1.17411 -0.00022 -0.00006 -0.00011 -0.00017 1.17394 D23 -3.01224 -0.00022 -0.00006 -0.00009 -0.00015 -3.01239 D24 -0.90414 -0.00022 -0.00005 -0.00009 -0.00015 -0.90429 D25 -3.09441 -0.00038 -0.00006 -0.00009 -0.00015 -3.09456 D26 -0.99757 -0.00038 -0.00006 -0.00007 -0.00013 -0.99771 D27 1.11053 -0.00038 -0.00005 -0.00008 -0.00013 1.11040 D28 -0.90925 -0.00019 -0.00002 -0.00009 -0.00011 -0.90936 D29 1.17545 -0.00019 -0.00002 -0.00011 -0.00013 1.17532 D30 -3.02030 -0.00019 -0.00002 -0.00010 -0.00012 -3.02043 D31 3.11733 0.00036 -0.00000 -0.00029 -0.00029 3.11704 D32 -1.08115 0.00036 -0.00001 -0.00031 -0.00032 -1.08147 D33 1.00628 0.00036 -0.00001 -0.00030 -0.00031 1.00597 D34 1.11334 -0.00018 -0.00001 -0.00025 -0.00026 1.11308 D35 -3.08514 -0.00018 -0.00002 -0.00026 -0.00028 -3.08542 D36 -0.99771 -0.00018 -0.00002 -0.00026 -0.00028 -0.99799 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.333209D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R6 R(2,11) 1.101 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5276 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5271 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8789 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0986 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.892 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5064 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9053 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6214 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5128 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2254 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7549 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.1231 -DE/DX = 0.0014 ! ! A9 A(1,2,12) 110.6062 -DE/DX = -0.0013 ! ! A10 A(3,2,11) 106.3042 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.3867 -DE/DX = 0.0001 ! ! A12 A(11,2,12) 106.0719 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2527 -DE/DX = 0.0005 ! ! A14 A(2,3,13) 111.1329 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 106.7752 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.1932 -DE/DX = -0.0015 ! ! A17 A(4,3,17) 105.4242 -DE/DX = 0.0011 ! ! A18 A(13,3,17) 106.4299 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.5887 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7377 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.5314 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3755 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.1291 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3812 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1256 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2811 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.1908 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2892 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4856 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.3828 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.0575 -DE/DX = 0.0007 ! ! D2 D(8,1,2,11) 63.219 -DE/DX = -0.0003 ! ! D3 D(8,1,2,12) -52.5197 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -57.8087 -DE/DX = 0.0007 ! ! D5 D(9,1,2,11) -177.5322 -DE/DX = -0.0003 ! ! D6 D(9,1,2,12) 66.7291 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 63.5748 -DE/DX = 0.0007 ! ! D8 D(10,1,2,11) -56.1486 -DE/DX = -0.0003 ! ! D9 D(10,1,2,12) -171.8873 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -35.0002 -DE/DX = -0.0034 ! ! D11 D(1,2,3,13) -163.1928 -DE/DX = -0.0018 ! ! D12 D(1,2,3,17) 81.1345 -DE/DX = -0.0018 ! ! D13 D(11,2,3,4) 85.6912 -DE/DX = -0.0016 ! ! D14 D(11,2,3,13) -42.5014 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -158.1741 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -160.6564 -DE/DX = -0.0016 ! ! D17 D(12,2,3,13) 71.1511 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -44.5217 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -60.3806 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) 59.7591 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) -179.4554 -DE/DX = 0.0006 ! ! D22 D(13,3,4,5) 67.2714 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -172.5888 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -51.8034 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) -177.2966 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -57.1568 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 63.6287 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -52.0961 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 67.3484 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -173.0506 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 178.6099 -DE/DX = 0.0004 ! ! D32 D(4,3,13,15) -61.9456 -DE/DX = 0.0004 ! ! D33 D(4,3,13,16) 57.6554 -DE/DX = 0.0004 ! ! D34 D(17,3,13,14) 63.7898 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -176.7657 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -57.1647 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01206969 RMS(Int)= 0.00789271 Iteration 2 RMS(Cart)= 0.00008665 RMS(Int)= 0.00789254 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00789254 Iteration 1 RMS(Cart)= 0.00811081 RMS(Int)= 0.00529487 Iteration 2 RMS(Cart)= 0.00545119 RMS(Int)= 0.00584862 Iteration 3 RMS(Cart)= 0.00366235 RMS(Int)= 0.00672979 Iteration 4 RMS(Cart)= 0.00245998 RMS(Int)= 0.00747393 Iteration 5 RMS(Cart)= 0.00165212 RMS(Int)= 0.00802283 Iteration 6 RMS(Cart)= 0.00110947 RMS(Int)= 0.00840906 Iteration 7 RMS(Cart)= 0.00074502 RMS(Int)= 0.00867525 Iteration 8 RMS(Cart)= 0.00050026 RMS(Int)= 0.00885678 Iteration 9 RMS(Cart)= 0.00033591 RMS(Int)= 0.00897984 Iteration 10 RMS(Cart)= 0.00022555 RMS(Int)= 0.00906298 Iteration 11 RMS(Cart)= 0.00015144 RMS(Int)= 0.00911902 Iteration 12 RMS(Cart)= 0.00010168 RMS(Int)= 0.00915675 Iteration 13 RMS(Cart)= 0.00006827 RMS(Int)= 0.00918213 Iteration 14 RMS(Cart)= 0.00004584 RMS(Int)= 0.00919918 Iteration 15 RMS(Cart)= 0.00003078 RMS(Int)= 0.00921065 Iteration 16 RMS(Cart)= 0.00002067 RMS(Int)= 0.00921834 Iteration 17 RMS(Cart)= 0.00001388 RMS(Int)= 0.00922352 Iteration 18 RMS(Cart)= 0.00000932 RMS(Int)= 0.00922699 Iteration 19 RMS(Cart)= 0.00000626 RMS(Int)= 0.00922932 Iteration 20 RMS(Cart)= 0.00000420 RMS(Int)= 0.00923089 Iteration 21 RMS(Cart)= 0.00000282 RMS(Int)= 0.00923194 Iteration 22 RMS(Cart)= 0.00000189 RMS(Int)= 0.00923265 Iteration 23 RMS(Cart)= 0.00000127 RMS(Int)= 0.00923312 Iteration 24 RMS(Cart)= 0.00000085 RMS(Int)= 0.00923344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683948 0.428572 0.888167 2 6 0 0.355593 -0.692835 0.962200 3 6 0 1.465191 -0.541431 2.023340 4 6 0 1.820345 0.911865 2.332526 5 1 0 2.194314 1.401281 1.422767 6 1 0 0.955356 1.471453 2.693574 7 1 0 2.605156 0.961526 3.092799 8 1 0 -1.433598 0.192094 0.125177 9 1 0 -1.209167 0.553142 1.841870 10 1 0 -0.231109 1.388076 0.618810 11 1 0 0.861632 -0.704663 -0.015548 12 1 0 -0.099986 -1.681068 1.080562 13 6 0 2.664557 -1.426797 1.692040 14 1 0 2.354104 -2.460817 1.513563 15 1 0 3.151843 -1.051634 0.782801 16 1 0 3.397246 -1.419939 2.503918 17 17 0 0.757618 -1.183168 3.641366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530907 0.000000 3 C 2.616930 1.542774 0.000000 4 C 2.931079 2.568726 1.527678 0.000000 5 H 3.084858 2.824595 2.160194 1.098655 0.000000 6 H 2.652247 2.835756 2.181937 1.091650 1.776201 7 H 3.995328 3.512392 2.168443 1.093805 1.775157 8 H 1.095468 2.164465 3.541759 3.997325 4.038269 9 H 1.095865 2.185120 2.895377 3.089881 3.532516 10 H 1.094652 2.189137 2.927991 2.715154 2.555229 11 H 2.118900 1.101003 2.132602 3.007614 2.877462 12 H 2.197409 1.094608 2.153458 3.460981 3.857693 13 C 3.911660 2.530352 1.527124 2.567538 2.879524 14 H 4.239038 2.724667 2.175794 3.511493 3.866469 15 H 4.112834 2.824878 2.155003 2.833701 2.709836 16 H 4.762750 3.486722 2.176136 2.820160 3.251956 17 Cl 3.500846 2.753177 1.878962 2.689167 3.696709 6 7 8 9 10 6 H 0.000000 7 H 1.772356 0.000000 8 H 3.733701 5.070537 0.000000 9 H 2.500771 4.034930 1.768547 0.000000 10 H 2.391505 3.787739 1.766359 1.774707 0.000000 11 H 3.476148 3.934194 2.468209 3.052913 2.444595 12 H 3.695124 4.283713 2.489984 2.607981 3.106453 13 C 3.510597 2.769429 4.676616 4.352969 4.178541 14 H 4.337242 3.777492 4.828275 4.678529 4.722063 15 H 3.852477 3.112518 4.796415 4.766061 4.174139 16 H 3.789320 2.577899 5.620864 5.054740 4.960196 17 Cl 2.825673 2.883408 4.365359 3.181384 4.089587 11 12 13 14 15 11 H 0.000000 12 H 1.754860 0.000000 13 C 2.586092 2.842755 0.000000 14 H 2.765815 2.611141 1.094273 0.000000 15 H 2.450064 3.325543 1.097684 1.776569 0.000000 16 H 3.645363 3.784807 1.093631 1.775493 1.777109 17 Cl 3.689555 2.746108 2.737818 2.951051 3.731087 16 17 16 H 0.000000 17 Cl 2.884005 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1414258 2.2105497 1.8674975 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.6979096720 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.74D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.003877 -0.012167 0.018474 Rot= 0.999995 0.000839 -0.002823 -0.001024 Ang= 0.36 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368178105 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005096233 -0.004045378 0.005044013 2 6 0.007275727 0.004895607 -0.008791139 3 6 -0.009707870 0.000365274 0.007124213 4 6 0.007782300 -0.000558549 -0.004993799 5 1 0.000355316 0.000477981 0.000050328 6 1 0.000302621 -0.000761551 -0.000204541 7 1 0.000151085 0.000118489 -0.000045340 8 1 -0.000051943 -0.000087261 0.000053544 9 1 -0.000588283 0.000442557 -0.000127540 10 1 0.000180609 -0.000628449 -0.000000344 11 1 0.001637230 -0.002303101 0.000277551 12 1 -0.002246725 0.001486882 -0.000152525 13 6 0.001054293 0.003066080 0.000835203 14 1 -0.000410754 0.000329697 0.000102974 15 1 0.000033897 0.000004388 -0.000030443 16 1 0.000140406 -0.000042002 -0.000000458 17 17 -0.000811676 -0.002760663 0.000858303 ------------------------------------------------------------------- Cartesian Forces: Max 0.009707870 RMS 0.003102501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007715158 RMS 0.001821124 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 67 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.00356 0.00473 0.01639 0.03755 Eigenvalues --- 0.04412 0.04984 0.05184 0.05240 0.05347 Eigenvalues --- 0.05489 0.05657 0.07245 0.07654 0.07879 Eigenvalues --- 0.11397 0.12965 0.13220 0.13692 0.13997 Eigenvalues --- 0.14644 0.15022 0.15758 0.16306 0.16596 Eigenvalues --- 0.17697 0.18723 0.19803 0.23015 0.28706 Eigenvalues --- 0.29138 0.30727 0.32851 0.33511 0.33673 Eigenvalues --- 0.33991 0.34011 0.34097 0.34242 0.34340 Eigenvalues --- 0.34549 0.34675 0.34847 0.355601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.31909006D-04 EMin= 2.96031994D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02692454 RMS(Int)= 0.00037664 Iteration 2 RMS(Cart)= 0.00043022 RMS(Int)= 0.00009082 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009082 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89300 0.00037 0.00000 -0.00005 -0.00005 2.89294 R2 2.07014 0.00002 0.00000 0.00008 0.00008 2.07022 R3 2.07089 0.00022 0.00000 0.00025 0.00025 2.07113 R4 2.06859 -0.00048 0.00000 -0.00029 -0.00029 2.06831 R5 2.91542 0.00177 0.00000 0.00378 0.00378 2.91920 R6 2.08059 0.00053 0.00000 0.00023 0.00023 2.08083 R7 2.06851 -0.00042 0.00000 -0.00104 -0.00104 2.06747 R8 2.88689 0.00026 0.00000 -0.00048 -0.00048 2.88642 R9 2.88585 -0.00150 0.00000 -0.00114 -0.00114 2.88471 R10 3.55072 0.00199 0.00000 0.00643 0.00643 3.55715 R11 2.07616 0.00029 0.00000 0.00007 0.00007 2.07622 R12 2.06292 -0.00070 0.00000 -0.00044 -0.00044 2.06248 R13 2.06699 0.00008 0.00000 -0.00017 -0.00017 2.06683 R14 2.06788 -0.00021 0.00000 0.00005 0.00005 2.06792 R15 2.07432 0.00004 0.00000 0.00004 0.00004 2.07436 R16 2.06666 0.00009 0.00000 -0.00010 -0.00010 2.06657 A1 1.91796 -0.00016 0.00000 -0.00108 -0.00108 1.91688 A2 1.94617 0.00118 0.00000 0.00266 0.00266 1.94884 A3 1.95311 -0.00081 0.00000 -0.00075 -0.00075 1.95236 A4 1.87833 -0.00043 0.00000 -0.00127 -0.00127 1.87706 A5 1.87646 0.00028 0.00000 0.00053 0.00053 1.87699 A6 1.88891 -0.00008 0.00000 -0.00018 -0.00018 1.88873 A7 2.03729 0.00202 0.00000 0.00222 0.00205 2.03933 A8 1.85149 0.00374 0.00000 0.02805 0.02808 1.87957 A9 1.96485 -0.00490 0.00000 -0.02972 -0.02965 1.93521 A10 1.85595 -0.00202 0.00000 -0.00090 -0.00113 1.85481 A11 1.88974 0.00118 0.00000 0.00472 0.00454 1.89428 A12 1.85211 0.00002 0.00000 -0.00256 -0.00234 1.84977 A13 1.98206 0.00402 0.00000 0.01842 0.01826 2.00032 A14 1.93772 0.00146 0.00000 0.00388 0.00399 1.94171 A15 1.86287 -0.00186 0.00000 -0.00434 -0.00460 1.85827 A16 1.99638 -0.00725 0.00000 -0.03453 -0.03444 1.96194 A17 1.81128 0.00368 0.00000 0.02081 0.02067 1.83194 A18 1.85934 0.00017 0.00000 -0.00247 -0.00230 1.85704 A19 1.91274 0.00081 0.00000 0.00180 0.00180 1.91455 A20 1.95021 -0.00082 0.00000 -0.00007 -0.00007 1.95014 A21 1.92909 0.00015 0.00000 -0.00142 -0.00142 1.92766 A22 1.89150 0.00006 0.00000 -0.00012 -0.00012 1.89138 A23 1.88716 -0.00042 0.00000 -0.00093 -0.00093 1.88623 A24 1.89164 0.00022 0.00000 0.00071 0.00071 1.89236 A25 1.93950 -0.00078 0.00000 -0.00048 -0.00048 1.93902 A26 1.90731 0.00012 0.00000 -0.00065 -0.00065 1.90666 A27 1.94065 0.00030 0.00000 0.00059 0.00059 1.94125 A28 1.88999 0.00024 0.00000 -0.00033 -0.00033 1.88966 A29 1.89344 0.00022 0.00000 0.00029 0.00029 1.89374 A30 1.89164 -0.00009 0.00000 0.00059 0.00059 1.89223 D1 -3.10826 0.00069 0.00000 0.00191 0.00191 -3.10635 D2 1.11148 -0.00066 0.00000 -0.01865 -0.01878 1.09270 D3 -0.90690 -0.00039 0.00000 -0.01696 -0.01683 -0.92373 D4 -1.02700 0.00081 0.00000 0.00131 0.00131 -1.02569 D5 -3.09045 -0.00055 0.00000 -0.01925 -0.01938 -3.10983 D6 1.17436 -0.00027 0.00000 -0.01756 -0.01743 1.15693 D7 1.09157 0.00097 0.00000 0.00244 0.00244 1.09401 D8 -0.97187 -0.00039 0.00000 -0.01812 -0.01825 -0.99012 D9 -2.99025 -0.00011 0.00000 -0.01643 -0.01630 -3.00655 D10 -0.52360 -0.00772 0.00000 0.00000 0.00000 -0.52360 D11 -2.80219 -0.00241 0.00000 0.02869 0.02871 -2.77347 D12 1.46140 -0.00231 0.00000 0.03209 0.03202 1.49342 D13 1.53742 -0.00322 0.00000 0.03633 0.03632 1.57374 D14 -0.74117 0.00208 0.00000 0.06502 0.06503 -0.67613 D15 -2.76077 0.00218 0.00000 0.06842 0.06834 -2.69242 D16 -2.76185 -0.00364 0.00000 0.03513 0.03518 -2.72667 D17 1.24275 0.00167 0.00000 0.06381 0.06389 1.30664 D18 -0.77685 0.00177 0.00000 0.06722 0.06720 -0.70965 D19 -1.06939 0.00092 0.00000 -0.00048 -0.00033 -1.06972 D20 1.02749 0.00101 0.00000 0.00053 0.00068 1.02817 D21 3.13561 0.00084 0.00000 0.00041 0.00056 3.13618 D22 1.17963 0.00006 0.00000 -0.00966 -0.00962 1.17001 D23 -3.00668 0.00015 0.00000 -0.00865 -0.00861 -3.01529 D24 -0.89855 -0.00002 0.00000 -0.00877 -0.00873 -0.90728 D25 -3.08511 -0.00100 0.00000 -0.01663 -0.01681 -3.10192 D26 -0.98823 -0.00091 0.00000 -0.01562 -0.01580 -1.00404 D27 1.11989 -0.00108 0.00000 -0.01573 -0.01592 1.10397 D28 -0.90436 0.00067 0.00000 0.00317 0.00325 -0.90111 D29 1.18031 0.00057 0.00000 0.00205 0.00213 1.18244 D30 -3.01543 0.00071 0.00000 0.00273 0.00281 -3.01263 D31 3.10774 0.00008 0.00000 0.00419 0.00420 3.11194 D32 -1.09077 -0.00003 0.00000 0.00307 0.00307 -1.08770 D33 0.99667 0.00012 0.00000 0.00375 0.00375 1.00042 D34 1.11742 -0.00069 0.00000 -0.00139 -0.00148 1.11594 D35 -3.08109 -0.00080 0.00000 -0.00252 -0.00261 -3.08370 D36 -0.99365 -0.00065 0.00000 -0.00184 -0.00193 -0.99558 Item Value Threshold Converged? Maximum Force 0.003859 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.102323 0.001800 NO RMS Displacement 0.026893 0.001200 NO Predicted change in Energy=-4.793239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690763 0.428560 0.875729 2 6 0 0.343631 -0.696491 0.964508 3 6 0 1.454019 -0.540948 2.027134 4 6 0 1.835953 0.904227 2.341180 5 1 0 2.221403 1.390718 1.434607 6 1 0 0.981323 1.478660 2.702879 7 1 0 2.620492 0.935250 3.102596 8 1 0 -1.440183 0.185134 0.114636 9 1 0 -1.218418 0.568873 1.826043 10 1 0 -0.232752 1.382059 0.594661 11 1 0 0.854623 -0.758810 -0.008879 12 1 0 -0.144713 -1.664503 1.110930 13 6 0 2.667503 -1.403434 1.689726 14 1 0 2.373100 -2.439796 1.497972 15 1 0 3.150849 -1.010179 0.786020 16 1 0 3.397827 -1.395041 2.503651 17 17 0 0.751256 -1.218622 3.636537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530880 0.000000 3 C 2.620262 1.544775 0.000000 4 C 2.959409 2.585449 1.527425 0.000000 5 H 3.117500 2.846658 2.161319 1.098691 0.000000 6 H 2.690179 2.856547 2.181488 1.091417 1.775963 7 H 4.022448 3.523931 2.167126 1.093718 1.774518 8 H 1.095512 2.163686 3.544185 4.025873 4.074674 9 H 1.095995 2.187096 2.900701 3.115608 3.558233 10 H 1.094501 2.188464 2.931746 2.749217 2.593928 11 H 2.140233 1.101125 2.133562 3.041624 2.927833 12 H 2.175869 1.094060 2.158183 3.469139 3.877841 13 C 3.911106 2.534973 1.526521 2.537945 2.841017 14 H 4.242866 2.728083 2.174935 3.490274 3.834040 15 H 4.103170 2.830323 2.154014 2.795072 2.654966 16 H 4.763636 3.490708 2.175990 2.784327 3.207380 17 Cl 3.523449 2.752910 1.882364 2.713117 3.717322 6 7 8 9 10 6 H 0.000000 7 H 1.772552 0.000000 8 H 3.773049 5.097024 0.000000 9 H 2.536812 4.062148 1.767866 0.000000 10 H 2.434727 3.824968 1.766619 1.774574 0.000000 11 H 3.517947 3.958460 2.484435 3.070371 2.475876 12 H 3.698883 4.286235 2.468198 2.579186 3.091250 13 C 3.489433 2.732737 4.677343 4.359927 4.167687 14 H 4.329334 3.745257 4.831666 4.696671 4.713068 15 H 3.817789 3.071238 4.791357 4.760836 4.148275 16 H 3.759965 2.528486 5.622338 5.062196 4.953548 17 Cl 2.863560 2.901430 4.379123 3.217552 4.121265 11 12 13 14 15 11 H 0.000000 12 H 1.752976 0.000000 13 C 2.566580 2.883006 0.000000 14 H 2.720678 2.662755 1.094298 0.000000 15 H 2.442889 3.375565 1.097706 1.776393 0.000000 16 H 3.631182 3.816002 1.093580 1.775660 1.777463 17 Cl 3.675754 2.716663 2.737924 2.948745 3.731882 16 17 16 H 0.000000 17 Cl 2.884249 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1329847 2.1999442 1.8538670 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.1860424939 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.75D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001491 0.011321 0.000959 Rot= 0.999990 -0.004045 0.001139 -0.001342 Ang= -0.51 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.368661698 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002853045 -0.002337850 0.003287888 2 6 0.005728337 0.003596066 -0.006541422 3 6 -0.006286700 -0.001105105 0.006658442 4 6 0.003351265 -0.000097318 -0.003618689 5 1 -0.000013490 -0.000012259 -0.000019459 6 1 -0.000035041 -0.000009281 0.000009177 7 1 -0.000010967 0.000004246 0.000010924 8 1 0.000014274 0.000011824 0.000006914 9 1 -0.000004064 0.000018203 -0.000018002 10 1 -0.000009683 -0.000002936 0.000015702 11 1 -0.000000952 -0.000173829 0.000045777 12 1 -0.000143111 0.000115169 0.000047942 13 6 0.000021073 0.000068797 -0.000007926 14 1 0.000010435 0.000014345 0.000004642 15 1 0.000016539 0.000017142 0.000002413 16 1 0.000017065 -0.000000062 -0.000002009 17 17 0.000198065 -0.000107154 0.000117688 ------------------------------------------------------------------- Cartesian Forces: Max 0.006658442 RMS 0.002088759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004179075 RMS 0.000807599 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 67 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.84D-04 DEPred=-4.79D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.2810D+00 5.0826D-01 Trust test= 1.01D+00 RLast= 1.69D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00357 0.00474 0.01558 0.03782 Eigenvalues --- 0.04406 0.04983 0.05180 0.05238 0.05346 Eigenvalues --- 0.05494 0.05658 0.07200 0.07664 0.07886 Eigenvalues --- 0.11369 0.12985 0.13213 0.13869 0.14005 Eigenvalues --- 0.14653 0.15013 0.15834 0.16310 0.16564 Eigenvalues --- 0.17705 0.19035 0.19789 0.23126 0.28707 Eigenvalues --- 0.29196 0.30738 0.32835 0.33514 0.33674 Eigenvalues --- 0.33992 0.34014 0.34097 0.34244 0.34343 Eigenvalues --- 0.34547 0.34675 0.34850 0.355981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.48164654D-06 EMin= 2.96182166D-03 Quartic linear search produced a step of 0.04447. Iteration 1 RMS(Cart)= 0.00274249 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89294 0.00004 -0.00000 0.00019 0.00019 2.89314 R2 2.07022 -0.00002 0.00000 -0.00003 -0.00003 2.07019 R3 2.07113 -0.00001 0.00001 -0.00004 -0.00003 2.07110 R4 2.06831 -0.00001 -0.00001 0.00000 -0.00001 2.06829 R5 2.91920 0.00008 0.00017 0.00023 0.00040 2.91960 R6 2.08083 -0.00003 0.00001 -0.00037 -0.00036 2.08046 R7 2.06747 -0.00003 -0.00005 0.00008 0.00004 2.06751 R8 2.88642 -0.00003 -0.00002 0.00031 0.00028 2.88670 R9 2.88471 -0.00000 -0.00005 0.00045 0.00040 2.88511 R10 3.55715 0.00007 0.00029 -0.00179 -0.00151 3.55565 R11 2.07622 0.00001 0.00000 -0.00012 -0.00012 2.07611 R12 2.06248 0.00003 -0.00002 0.00014 0.00012 2.06260 R13 2.06683 -0.00000 -0.00001 0.00002 0.00001 2.06684 R14 2.06792 -0.00002 0.00000 0.00001 0.00001 2.06793 R15 2.07436 0.00001 0.00000 -0.00001 -0.00001 2.07435 R16 2.06657 0.00001 -0.00000 0.00005 0.00004 2.06661 A1 1.91688 0.00000 -0.00005 0.00012 0.00007 1.91695 A2 1.94884 0.00003 0.00012 -0.00045 -0.00033 1.94851 A3 1.95236 0.00000 -0.00003 0.00067 0.00063 1.95299 A4 1.87706 -0.00001 -0.00006 -0.00003 -0.00009 1.87697 A5 1.87699 -0.00000 0.00002 -0.00014 -0.00011 1.87688 A6 1.88873 -0.00002 -0.00001 -0.00019 -0.00019 1.88853 A7 2.03933 -0.00002 0.00009 -0.00034 -0.00026 2.03908 A8 1.87957 0.00177 0.00125 0.00132 0.00257 1.88214 A9 1.93521 -0.00172 -0.00132 -0.00161 -0.00293 1.93228 A10 1.85481 -0.00004 -0.00005 0.00083 0.00077 1.85558 A11 1.89428 0.00016 0.00020 -0.00012 0.00007 1.89435 A12 1.84977 -0.00004 -0.00010 0.00010 0.00000 1.84978 A13 2.00032 0.00029 0.00081 -0.00261 -0.00181 1.99851 A14 1.94171 0.00019 0.00018 -0.00037 -0.00019 1.94152 A15 1.85827 0.00025 -0.00020 0.00304 0.00282 1.86109 A16 1.96194 -0.00174 -0.00153 -0.00020 -0.00173 1.96021 A17 1.83194 0.00141 0.00092 0.00085 0.00176 1.83370 A18 1.85704 -0.00023 -0.00010 -0.00022 -0.00031 1.85673 A19 1.91455 -0.00002 0.00008 -0.00048 -0.00040 1.91415 A20 1.95014 -0.00004 -0.00000 -0.00019 -0.00019 1.94995 A21 1.92766 0.00002 -0.00006 0.00039 0.00033 1.92799 A22 1.89138 0.00002 -0.00001 0.00008 0.00007 1.89145 A23 1.88623 0.00002 -0.00004 0.00039 0.00035 1.88658 A24 1.89236 0.00001 0.00003 -0.00017 -0.00014 1.89221 A25 1.93902 0.00001 -0.00002 0.00022 0.00020 1.93922 A26 1.90666 -0.00001 -0.00003 0.00008 0.00005 1.90671 A27 1.94125 0.00001 0.00003 -0.00011 -0.00009 1.94116 A28 1.88966 0.00000 -0.00001 0.00012 0.00011 1.88976 A29 1.89374 -0.00001 0.00001 -0.00012 -0.00010 1.89363 A30 1.89223 -0.00001 0.00003 -0.00020 -0.00017 1.89206 D1 -3.10635 0.00085 0.00008 0.00033 0.00042 -3.10593 D2 1.09270 -0.00042 -0.00084 -0.00153 -0.00237 1.09032 D3 -0.92373 -0.00046 -0.00075 -0.00154 -0.00228 -0.92601 D4 -1.02569 0.00086 0.00006 0.00009 0.00014 -1.02555 D5 -3.10983 -0.00041 -0.00086 -0.00178 -0.00265 -3.11248 D6 1.15693 -0.00045 -0.00078 -0.00179 -0.00256 1.15437 D7 1.09401 0.00086 0.00011 -0.00000 0.00011 1.09412 D8 -0.99012 -0.00041 -0.00081 -0.00186 -0.00268 -0.99281 D9 -3.00655 -0.00046 -0.00072 -0.00187 -0.00259 -3.00914 D10 -0.52360 -0.00418 0.00000 0.00000 0.00000 -0.52360 D11 -2.77347 -0.00216 0.00128 0.00288 0.00415 -2.76932 D12 1.49342 -0.00213 0.00142 0.00158 0.00301 1.49643 D13 1.57374 -0.00195 0.00162 0.00211 0.00373 1.57747 D14 -0.67613 0.00007 0.00289 0.00499 0.00788 -0.66825 D15 -2.69242 0.00010 0.00304 0.00370 0.00673 -2.68569 D16 -2.72667 -0.00195 0.00156 0.00258 0.00414 -2.72253 D17 1.30664 0.00007 0.00284 0.00545 0.00830 1.31494 D18 -0.70965 0.00010 0.00299 0.00416 0.00715 -0.70250 D19 -1.06972 0.00082 -0.00001 0.00323 0.00322 -1.06649 D20 1.02817 0.00081 0.00003 0.00288 0.00292 1.03109 D21 3.13618 0.00080 0.00003 0.00281 0.00284 3.13901 D22 1.17001 -0.00024 -0.00043 0.00022 -0.00021 1.16980 D23 -3.01529 -0.00025 -0.00038 -0.00013 -0.00051 -3.01580 D24 -0.90728 -0.00026 -0.00039 -0.00021 -0.00059 -0.90788 D25 -3.10192 -0.00055 -0.00075 0.00036 -0.00040 -3.10232 D26 -1.00404 -0.00056 -0.00070 0.00001 -0.00070 -1.00474 D27 1.10397 -0.00056 -0.00071 -0.00007 -0.00079 1.10318 D28 -0.90111 -0.00039 0.00014 -0.00138 -0.00123 -0.90234 D29 1.18244 -0.00039 0.00009 -0.00104 -0.00094 1.18150 D30 -3.01263 -0.00040 0.00012 -0.00130 -0.00117 -3.01380 D31 3.11194 0.00053 0.00019 0.00271 0.00289 3.11484 D32 -1.08770 0.00054 0.00014 0.00305 0.00318 -1.08451 D33 1.00042 0.00053 0.00017 0.00278 0.00295 1.00337 D34 1.11594 -0.00013 -0.00007 0.00192 0.00185 1.11779 D35 -3.08370 -0.00012 -0.00012 0.00226 0.00214 -3.08156 D36 -0.99558 -0.00014 -0.00009 0.00200 0.00191 -0.99367 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.010043 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-4.067769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689323 0.429845 0.874833 2 6 0 0.343321 -0.696855 0.964821 3 6 0 1.452859 -0.542509 2.028814 4 6 0 1.834579 0.903263 2.341094 5 1 0 2.217878 1.388928 1.433243 6 1 0 0.980073 1.477393 2.703766 7 1 0 2.620318 0.935678 3.101225 8 1 0 -1.438606 0.187341 0.113331 9 1 0 -1.217428 0.570920 1.824768 10 1 0 -0.230204 1.382881 0.594031 11 1 0 0.854694 -0.764124 -0.007820 12 1 0 -0.149382 -1.662322 1.113573 13 6 0 2.667909 -1.402478 1.689668 14 1 0 2.375422 -2.439039 1.496039 15 1 0 3.150703 -1.006653 0.786795 16 1 0 3.398244 -1.394321 2.503616 17 17 0 0.754090 -1.222291 3.638134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530982 0.000000 3 C 2.620322 1.544985 0.000000 4 C 2.957048 2.584252 1.527576 0.000000 5 H 3.111829 2.843215 2.161113 1.098628 0.000000 6 H 2.688724 2.856000 2.181534 1.091483 1.776011 7 H 4.020748 3.523365 2.167501 1.093725 1.774699 8 H 1.095499 2.163816 3.544337 4.023582 4.068888 9 H 1.095980 2.186938 2.900309 3.113164 3.552992 10 H 1.094495 2.188999 2.932308 2.746924 2.587937 11 H 2.142108 1.100935 2.134196 3.042656 2.927553 12 H 2.173866 1.094080 2.158430 3.467728 3.875078 13 C 3.910546 2.535156 1.526732 2.536777 2.839054 14 H 4.243708 2.728889 2.175270 3.489644 3.831722 15 H 4.100863 2.830028 2.154231 2.792097 2.650823 16 H 4.763268 3.490975 2.176131 2.783946 3.207092 17 Cl 3.528290 2.755253 1.881567 2.714360 3.717888 6 7 8 9 10 6 H 0.000000 7 H 1.772521 0.000000 8 H 3.771550 5.095329 0.000000 9 H 2.534431 4.060872 1.767786 0.000000 10 H 2.434067 3.822497 1.766529 1.774431 0.000000 11 H 3.520343 3.958903 2.485797 3.071548 2.479689 12 H 3.696240 4.286210 2.466543 2.575633 3.090261 13 C 3.488672 2.731616 4.677160 4.359861 4.166257 14 H 4.329439 3.745038 4.832863 4.698562 4.712746 15 H 3.815349 3.067661 4.789669 4.758854 4.144582 16 H 3.759568 2.528083 5.622298 5.062355 4.952273 17 Cl 2.865730 2.903086 4.383972 3.223474 4.125812 11 12 13 14 15 11 H 0.000000 12 H 1.752840 0.000000 13 C 2.564510 2.887306 0.000000 14 H 2.716532 2.669121 1.094304 0.000000 15 H 2.441698 3.380421 1.097701 1.776462 0.000000 16 H 3.629615 3.819646 1.093603 1.775616 1.777368 17 Cl 3.676006 2.717223 2.737095 2.949198 3.731004 16 17 16 H 0.000000 17 Cl 2.882408 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1372635 2.1968519 1.8522900 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.1611146110 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.74D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000157 -0.000340 0.002086 Rot= 1.000000 -0.000292 -0.000137 -0.000182 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.368666224 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002721147 -0.002233428 0.003116879 2 6 0.005242146 0.003258249 -0.005995342 3 6 -0.005762043 -0.000876993 0.006225857 4 6 0.003190095 -0.000147711 -0.003344540 5 1 0.000002957 0.000001175 -0.000007395 6 1 0.000001623 0.000002551 0.000002213 7 1 0.000003458 -0.000001767 0.000001383 8 1 0.000010040 -0.000007056 -0.000000929 9 1 0.000002318 0.000006146 -0.000006041 10 1 -0.000002790 -0.000001053 0.000002342 11 1 -0.000023540 -0.000004870 -0.000004468 12 1 0.000007018 -0.000008833 0.000006848 13 6 -0.000004991 -0.000002353 0.000004561 14 1 0.000002955 0.000004999 0.000001113 15 1 -0.000003561 0.000002347 -0.000006325 16 1 0.000001034 0.000001443 -0.000006716 17 17 0.000054428 0.000007153 0.000010559 ------------------------------------------------------------------- Cartesian Forces: Max 0.006225857 RMS 0.001931517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003996006 RMS 0.000769271 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 67 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.53D-06 DEPred=-4.07D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 1.2810D+00 6.2367D-02 Trust test= 1.11D+00 RLast= 2.08D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00295 0.00357 0.00475 0.01469 0.03689 Eigenvalues --- 0.04401 0.04980 0.05179 0.05232 0.05345 Eigenvalues --- 0.05494 0.05660 0.07167 0.07587 0.07886 Eigenvalues --- 0.11479 0.12973 0.13215 0.13743 0.14007 Eigenvalues --- 0.14543 0.15002 0.15837 0.16310 0.16617 Eigenvalues --- 0.17688 0.18828 0.19785 0.23135 0.28732 Eigenvalues --- 0.29258 0.30742 0.32835 0.33544 0.33674 Eigenvalues --- 0.33992 0.34013 0.34092 0.34246 0.34348 Eigenvalues --- 0.34546 0.34676 0.34852 0.356821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.30314819D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11001 -0.11001 Iteration 1 RMS(Cart)= 0.00052061 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89314 0.00000 0.00002 -0.00003 -0.00001 2.89313 R2 2.07019 -0.00000 -0.00000 -0.00001 -0.00001 2.07018 R3 2.07110 -0.00001 -0.00000 -0.00001 -0.00001 2.07109 R4 2.06829 -0.00000 -0.00000 0.00000 -0.00000 2.06829 R5 2.91960 0.00008 0.00004 0.00022 0.00027 2.91986 R6 2.08046 -0.00001 -0.00004 -0.00001 -0.00005 2.08042 R7 2.06751 0.00001 0.00000 0.00002 0.00002 2.06753 R8 2.88670 -0.00002 0.00003 -0.00005 -0.00002 2.88668 R9 2.88511 -0.00001 0.00004 0.00000 0.00005 2.88515 R10 3.55565 -0.00001 -0.00017 -0.00029 -0.00045 3.55519 R11 2.07611 0.00001 -0.00001 0.00002 0.00001 2.07611 R12 2.06260 0.00000 0.00001 0.00000 0.00002 2.06262 R13 2.06684 0.00000 0.00000 0.00002 0.00002 2.06686 R14 2.06793 -0.00001 0.00000 -0.00001 -0.00001 2.06792 R15 2.07435 0.00000 -0.00000 0.00000 0.00000 2.07435 R16 2.06661 -0.00000 0.00000 -0.00001 -0.00000 2.06661 A1 1.91695 -0.00002 0.00001 -0.00016 -0.00015 1.91680 A2 1.94851 0.00001 -0.00004 0.00014 0.00010 1.94861 A3 1.95299 0.00000 0.00007 0.00001 0.00008 1.95307 A4 1.87697 0.00000 -0.00001 0.00005 0.00004 1.87701 A5 1.87688 0.00000 -0.00001 0.00000 -0.00001 1.87687 A6 1.88853 -0.00001 -0.00002 -0.00004 -0.00006 1.88847 A7 2.03908 0.00007 -0.00003 0.00035 0.00033 2.03940 A8 1.88214 0.00159 0.00028 -0.00028 -0.00000 1.88214 A9 1.93228 -0.00158 -0.00032 0.00017 -0.00015 1.93212 A10 1.85558 -0.00003 0.00008 -0.00003 0.00005 1.85564 A11 1.89435 0.00005 0.00001 -0.00018 -0.00017 1.89417 A12 1.84978 -0.00002 0.00000 -0.00007 -0.00007 1.84970 A13 1.99851 0.00051 -0.00020 -0.00014 -0.00034 1.99818 A14 1.94152 0.00006 -0.00002 -0.00025 -0.00027 1.94125 A15 1.86109 0.00008 0.00031 0.00039 0.00070 1.86179 A16 1.96021 -0.00171 -0.00019 0.00004 -0.00015 1.96007 A17 1.83370 0.00129 0.00019 -0.00002 0.00017 1.83388 A18 1.85673 -0.00009 -0.00003 0.00003 -0.00000 1.85673 A19 1.91415 -0.00000 -0.00004 0.00002 -0.00002 1.91412 A20 1.94995 0.00001 -0.00002 0.00004 0.00002 1.94997 A21 1.92799 -0.00000 0.00004 -0.00000 0.00004 1.92803 A22 1.89145 0.00000 0.00001 -0.00000 0.00000 1.89145 A23 1.88658 0.00000 0.00004 -0.00005 -0.00001 1.88657 A24 1.89221 -0.00000 -0.00002 -0.00001 -0.00003 1.89219 A25 1.93922 0.00000 0.00002 -0.00001 0.00001 1.93923 A26 1.90671 -0.00001 0.00001 -0.00003 -0.00002 1.90669 A27 1.94116 0.00001 -0.00001 0.00004 0.00003 1.94119 A28 1.88976 0.00000 0.00001 -0.00002 -0.00000 1.88976 A29 1.89363 -0.00000 -0.00001 -0.00000 -0.00001 1.89362 A30 1.89206 0.00000 -0.00002 0.00001 -0.00000 1.89206 D1 -3.10593 0.00083 0.00005 -0.00028 -0.00024 -3.10617 D2 1.09032 -0.00040 -0.00026 -0.00026 -0.00052 1.08980 D3 -0.92601 -0.00044 -0.00025 -0.00010 -0.00035 -0.92636 D4 -1.02555 0.00083 0.00002 -0.00024 -0.00023 -1.02578 D5 -3.11248 -0.00040 -0.00029 -0.00022 -0.00051 -3.11299 D6 1.15437 -0.00044 -0.00028 -0.00006 -0.00034 1.15403 D7 1.09412 0.00083 0.00001 -0.00019 -0.00018 1.09394 D8 -0.99281 -0.00039 -0.00030 -0.00017 -0.00046 -0.99327 D9 -3.00914 -0.00043 -0.00029 -0.00001 -0.00029 -3.00943 D10 -0.52360 -0.00400 0.00000 0.00000 -0.00000 -0.52360 D11 -2.76932 -0.00210 0.00046 0.00028 0.00074 -2.76858 D12 1.49643 -0.00207 0.00033 0.00015 0.00048 1.49691 D13 1.57747 -0.00192 0.00041 -0.00017 0.00025 1.57772 D14 -0.66825 -0.00003 0.00087 0.00011 0.00098 -0.66727 D15 -2.68569 0.00000 0.00074 -0.00001 0.00073 -2.68496 D16 -2.72253 -0.00194 0.00046 -0.00035 0.00011 -2.72242 D17 1.31494 -0.00004 0.00091 -0.00007 0.00084 1.31578 D18 -0.70250 -0.00001 0.00079 -0.00020 0.00059 -0.70191 D19 -1.06649 0.00074 0.00035 0.00024 0.00059 -1.06590 D20 1.03109 0.00074 0.00032 0.00027 0.00059 1.03168 D21 3.13901 0.00074 0.00031 0.00028 0.00059 3.13960 D22 1.16980 -0.00027 -0.00002 -0.00020 -0.00022 1.16958 D23 -3.01580 -0.00027 -0.00006 -0.00017 -0.00022 -3.01602 D24 -0.90788 -0.00027 -0.00007 -0.00015 -0.00022 -0.90810 D25 -3.10232 -0.00047 -0.00004 -0.00015 -0.00020 -3.10252 D26 -1.00474 -0.00047 -0.00008 -0.00012 -0.00020 -1.00494 D27 1.10318 -0.00047 -0.00009 -0.00011 -0.00020 1.10299 D28 -0.90234 -0.00026 -0.00014 -0.00073 -0.00087 -0.90320 D29 1.18150 -0.00026 -0.00010 -0.00077 -0.00088 1.18062 D30 -3.01380 -0.00026 -0.00013 -0.00075 -0.00088 -3.01467 D31 3.11484 0.00044 0.00032 -0.00037 -0.00005 3.11479 D32 -1.08451 0.00043 0.00035 -0.00041 -0.00006 -1.08457 D33 1.00337 0.00043 0.00032 -0.00038 -0.00006 1.00332 D34 1.11779 -0.00018 0.00020 -0.00038 -0.00018 1.11762 D35 -3.08156 -0.00018 0.00024 -0.00042 -0.00019 -3.08174 D36 -0.99367 -0.00018 0.00021 -0.00040 -0.00019 -0.99386 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.582500D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.096 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.545 -DE/DX = 0.0001 ! ! R6 R(2,11) 1.1009 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5276 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5267 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8816 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0986 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0915 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.8331 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6413 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8981 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5424 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5372 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.2049 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8305 -DE/DX = 0.0001 ! ! A8 A(1,2,11) 107.8385 -DE/DX = 0.0016 ! ! A9 A(1,2,12) 110.7115 -DE/DX = -0.0016 ! ! A10 A(3,2,11) 106.317 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.5381 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.9843 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.5063 -DE/DX = 0.0005 ! ! A14 A(2,3,13) 111.2409 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 106.6325 -DE/DX = 0.0001 ! ! A16 A(4,3,13) 112.312 -DE/DX = -0.0017 ! ! A17 A(4,3,17) 105.0635 -DE/DX = 0.0013 ! ! A18 A(13,3,17) 106.3828 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.6726 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7239 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.4657 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.372 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0931 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4159 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1089 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2464 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.2203 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2755 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.4971 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4071 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.957 -DE/DX = 0.0008 ! ! D2 D(8,1,2,11) 62.4709 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -53.0566 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -58.7596 -DE/DX = 0.0008 ! ! D5 D(9,1,2,11) -178.3318 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 66.1407 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 62.6886 -DE/DX = 0.0008 ! ! D8 D(10,1,2,11) -56.8836 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -172.411 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -30.0001 -DE/DX = -0.004 ! ! D11 D(1,2,3,13) -158.6703 -DE/DX = -0.0021 ! ! D12 D(1,2,3,17) 85.7389 -DE/DX = -0.0021 ! ! D13 D(11,2,3,4) 90.3825 -DE/DX = -0.0019 ! ! D14 D(11,2,3,13) -38.2878 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -153.8786 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -155.9892 -DE/DX = -0.0019 ! ! D17 D(12,2,3,13) 75.3405 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -40.2503 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -61.1055 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) 59.0769 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 179.8521 -DE/DX = 0.0007 ! ! D22 D(13,3,4,5) 67.0249 -DE/DX = -0.0003 ! ! D23 D(13,3,4,6) -172.7927 -DE/DX = -0.0003 ! ! D24 D(13,3,4,7) -52.0175 -DE/DX = -0.0003 ! ! D25 D(17,3,4,5) -177.75 -DE/DX = -0.0005 ! ! D26 D(17,3,4,6) -57.5675 -DE/DX = -0.0005 ! ! D27 D(17,3,4,7) 63.2076 -DE/DX = -0.0005 ! ! D28 D(2,3,13,14) -51.7 -DE/DX = -0.0003 ! ! D29 D(2,3,13,15) 67.695 -DE/DX = -0.0003 ! ! D30 D(2,3,13,16) -172.6779 -DE/DX = -0.0003 ! ! D31 D(4,3,13,14) 178.467 -DE/DX = 0.0004 ! ! D32 D(4,3,13,15) -62.1381 -DE/DX = 0.0004 ! ! D33 D(4,3,13,16) 57.4891 -DE/DX = 0.0004 ! ! D34 D(17,3,13,14) 64.0448 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -176.5602 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -56.9331 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01200545 RMS(Int)= 0.00789330 Iteration 2 RMS(Cart)= 0.00008648 RMS(Int)= 0.00789313 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00789313 Iteration 1 RMS(Cart)= 0.00806851 RMS(Int)= 0.00529654 Iteration 2 RMS(Cart)= 0.00542356 RMS(Int)= 0.00585035 Iteration 3 RMS(Cart)= 0.00364447 RMS(Int)= 0.00673186 Iteration 4 RMS(Cart)= 0.00244850 RMS(Int)= 0.00747650 Iteration 5 RMS(Cart)= 0.00164481 RMS(Int)= 0.00802593 Iteration 6 RMS(Cart)= 0.00110483 RMS(Int)= 0.00841265 Iteration 7 RMS(Cart)= 0.00074209 RMS(Int)= 0.00867925 Iteration 8 RMS(Cart)= 0.00049843 RMS(Int)= 0.00886110 Iteration 9 RMS(Cart)= 0.00033477 RMS(Int)= 0.00898442 Iteration 10 RMS(Cart)= 0.00022484 RMS(Int)= 0.00906775 Iteration 11 RMS(Cart)= 0.00015101 RMS(Int)= 0.00912394 Iteration 12 RMS(Cart)= 0.00010142 RMS(Int)= 0.00916178 Iteration 13 RMS(Cart)= 0.00006812 RMS(Int)= 0.00918724 Iteration 14 RMS(Cart)= 0.00004575 RMS(Int)= 0.00920436 Iteration 15 RMS(Cart)= 0.00003073 RMS(Int)= 0.00921586 Iteration 16 RMS(Cart)= 0.00002064 RMS(Int)= 0.00922359 Iteration 17 RMS(Cart)= 0.00001386 RMS(Int)= 0.00922879 Iteration 18 RMS(Cart)= 0.00000931 RMS(Int)= 0.00923228 Iteration 19 RMS(Cart)= 0.00000625 RMS(Int)= 0.00923462 Iteration 20 RMS(Cart)= 0.00000420 RMS(Int)= 0.00923619 Iteration 21 RMS(Cart)= 0.00000282 RMS(Int)= 0.00923725 Iteration 22 RMS(Cart)= 0.00000189 RMS(Int)= 0.00923796 Iteration 23 RMS(Cart)= 0.00000127 RMS(Int)= 0.00923844 Iteration 24 RMS(Cart)= 0.00000085 RMS(Int)= 0.00923876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660797 0.443610 0.863009 2 6 0 0.337417 -0.710810 0.985632 3 6 0 1.465037 -0.549619 2.029650 4 6 0 1.799437 0.904843 2.355838 5 1 0 2.158991 1.413622 1.450879 6 1 0 0.928522 1.445233 2.731310 7 1 0 2.589414 0.955625 3.110585 8 1 0 -1.416342 0.202701 0.107213 9 1 0 -1.185294 0.626721 1.807833 10 1 0 -0.173016 1.374403 0.556763 11 1 0 0.831659 -0.785194 0.004698 12 1 0 -0.151755 -1.675332 1.151379 13 6 0 2.673209 -1.411748 1.671774 14 1 0 2.376190 -2.448187 1.484509 15 1 0 3.141568 -1.017878 0.760469 16 1 0 3.416903 -1.403420 2.473547 17 17 0 0.794004 -1.218912 3.654842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531062 0.000000 3 C 2.620443 1.545148 0.000000 4 C 2.914450 2.573965 1.527639 0.000000 5 H 3.039361 2.836864 2.161218 1.098675 0.000000 6 H 2.649477 2.836427 2.181653 1.091555 1.776107 7 H 3.984674 3.516237 2.167580 1.093749 1.774725 8 H 1.095497 2.163745 3.544587 3.986295 4.006841 9 H 1.096047 2.187156 2.908132 3.047339 3.454109 10 H 1.094574 2.189197 2.924804 2.710669 2.497847 11 H 2.115202 1.100927 2.134736 3.052979 2.947549 12 H 2.198226 1.094105 2.156990 3.451836 3.869223 13 C 3.900263 2.533384 1.526768 2.568660 2.880266 14 H 4.239344 2.724694 2.175302 3.512074 3.868058 15 H 4.074855 2.829886 2.154262 2.836084 2.711885 16 H 4.757414 3.489533 2.176190 2.821016 3.250219 17 Cl 3.560162 2.755235 1.881352 2.684891 3.694710 6 7 8 9 10 6 H 0.000000 7 H 1.772604 0.000000 8 H 3.732045 5.062926 0.000000 9 H 2.447650 4.006714 1.767848 0.000000 10 H 2.438659 3.785288 1.766590 1.774517 0.000000 11 H 3.524004 3.970729 2.457631 3.051704 2.444996 12 H 3.660752 4.274861 2.493285 2.607409 3.107234 13 C 3.511252 2.771580 4.666768 4.365995 4.136047 14 H 4.336931 3.778296 4.827779 4.716330 4.687362 15 H 3.853401 3.118114 4.763518 4.745884 4.092796 16 H 3.791214 2.579855 5.615997 5.073940 4.927260 17 Cl 2.822884 2.871990 4.415006 3.276495 4.154335 11 12 13 14 15 11 H 0.000000 12 H 1.753376 0.000000 13 C 2.561840 2.884564 0.000000 14 H 2.709422 2.664355 1.094301 0.000000 15 H 2.441519 3.380981 1.097712 1.776463 0.000000 16 H 3.627797 3.815415 1.093614 1.775617 1.777383 17 Cl 3.676014 2.714794 2.738824 2.953773 3.732140 16 17 16 H 0.000000 17 Cl 2.882551 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1795162 2.1738008 1.8559080 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.3583385380 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.65D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004274 -0.012485 0.019313 Rot= 0.999995 0.000932 -0.002924 -0.001092 Ang= 0.37 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367047833 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005640763 -0.003864659 0.005696914 2 6 0.008121842 0.004782238 -0.010043800 3 6 -0.010434398 0.000072550 0.008274488 4 6 0.008176276 -0.000312435 -0.005593945 5 1 0.000364155 0.000469267 0.000091439 6 1 0.000298287 -0.000733159 -0.000234035 7 1 0.000138034 0.000131566 -0.000041178 8 1 -0.000038956 -0.000082917 0.000044137 9 1 -0.000583676 0.000458839 -0.000219501 10 1 0.000169717 -0.000604711 0.000049158 11 1 0.001530376 -0.002381096 0.000374165 12 1 -0.002200169 0.001544922 -0.000195179 13 6 0.001020736 0.003059146 0.000883927 14 1 -0.000417652 0.000328714 0.000109037 15 1 0.000032547 0.000004589 -0.000039752 16 1 0.000150799 -0.000032291 -0.000008344 17 17 -0.000687157 -0.002840562 0.000852470 ------------------------------------------------------------------- Cartesian Forces: Max 0.010434398 RMS 0.003380410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008224622 RMS 0.001912221 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 68 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.00357 0.00475 0.01474 0.03659 Eigenvalues --- 0.04412 0.04983 0.05179 0.05231 0.05346 Eigenvalues --- 0.05491 0.05660 0.07200 0.07569 0.07884 Eigenvalues --- 0.11449 0.12976 0.13218 0.13713 0.14004 Eigenvalues --- 0.14551 0.15004 0.15834 0.16308 0.16627 Eigenvalues --- 0.17691 0.18842 0.19783 0.23052 0.28727 Eigenvalues --- 0.29254 0.30735 0.32857 0.33540 0.33673 Eigenvalues --- 0.33993 0.34013 0.34092 0.34247 0.34348 Eigenvalues --- 0.34545 0.34675 0.34855 0.356781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.71936168D-04 EMin= 2.95350131D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02853044 RMS(Int)= 0.00042360 Iteration 2 RMS(Cart)= 0.00049726 RMS(Int)= 0.00010039 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010039 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000546 Iteration 4 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000607 Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000651 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89329 0.00044 0.00000 0.00019 0.00019 2.89348 R2 2.07019 0.00001 0.00000 -0.00002 -0.00002 2.07017 R3 2.07123 0.00017 0.00000 -0.00001 -0.00001 2.07122 R4 2.06844 -0.00045 0.00000 -0.00021 -0.00021 2.06823 R5 2.91991 0.00193 0.00000 0.00585 0.00585 2.92576 R6 2.08045 0.00051 0.00000 -0.00018 -0.00018 2.08027 R7 2.06756 -0.00041 0.00000 -0.00082 -0.00082 2.06674 R8 2.88682 0.00031 0.00000 -0.00039 -0.00039 2.88642 R9 2.88517 -0.00150 0.00000 -0.00065 -0.00065 2.88453 R10 3.55524 0.00199 0.00000 0.00312 0.00312 3.55836 R11 2.07619 0.00026 0.00000 -0.00002 -0.00002 2.07618 R12 2.06274 -0.00068 0.00000 -0.00024 -0.00024 2.06251 R13 2.06689 0.00008 0.00000 -0.00007 -0.00007 2.06681 R14 2.06793 -0.00022 0.00000 -0.00001 -0.00001 2.06792 R15 2.07437 0.00005 0.00000 0.00004 0.00004 2.07442 R16 2.06663 0.00010 0.00000 -0.00009 -0.00009 2.06654 A1 1.91676 -0.00018 0.00000 -0.00236 -0.00236 1.91439 A2 1.94864 0.00124 0.00000 0.00364 0.00364 1.95228 A3 1.95308 -0.00081 0.00000 -0.00003 -0.00004 1.95305 A4 1.87698 -0.00044 0.00000 -0.00101 -0.00101 1.87597 A5 1.87688 0.00028 0.00000 0.00042 0.00042 1.87729 A6 1.88848 -0.00011 0.00000 -0.00078 -0.00078 1.88770 A7 2.03897 0.00220 0.00000 0.00501 0.00482 2.04379 A8 1.84655 0.00389 0.00000 0.02774 0.02772 1.87427 A9 1.96637 -0.00515 0.00000 -0.03124 -0.03113 1.93524 A10 1.85611 -0.00206 0.00000 -0.00076 -0.00105 1.85506 A11 1.89219 0.00114 0.00000 0.00415 0.00400 1.89619 A12 1.85056 0.00002 0.00000 -0.00315 -0.00292 1.84765 A13 1.98597 0.00415 0.00000 0.01578 0.01550 2.00147 A14 1.93929 0.00147 0.00000 0.00215 0.00219 1.94148 A15 1.86113 -0.00182 0.00000 0.00166 0.00138 1.86251 A16 1.99814 -0.00751 0.00000 -0.03585 -0.03573 1.96241 A17 1.80527 0.00387 0.00000 0.02236 0.02215 1.82742 A18 1.85860 0.00010 0.00000 -0.00311 -0.00290 1.85570 A19 1.91417 0.00082 0.00000 0.00156 0.00156 1.91573 A20 1.94996 -0.00081 0.00000 0.00002 0.00002 1.94998 A21 1.92800 0.00016 0.00000 -0.00100 -0.00100 1.92700 A22 1.89145 0.00006 0.00000 -0.00010 -0.00010 1.89135 A23 1.88653 -0.00044 0.00000 -0.00101 -0.00101 1.88552 A24 1.89222 0.00021 0.00000 0.00049 0.00049 1.89271 A25 1.93922 -0.00078 0.00000 -0.00042 -0.00042 1.93880 A26 1.90670 0.00011 0.00000 -0.00070 -0.00070 1.90600 A27 1.94119 0.00031 0.00000 0.00071 0.00071 1.94189 A28 1.88975 0.00024 0.00000 -0.00033 -0.00033 1.88942 A29 1.89362 0.00023 0.00000 0.00023 0.00023 1.89386 A30 1.89206 -0.00009 0.00000 0.00052 0.00052 1.89258 D1 -3.12420 0.00078 0.00000 -0.00169 -0.00167 -3.12587 D2 1.09791 -0.00074 0.00000 -0.02377 -0.02391 1.07400 D3 -0.91644 -0.00045 0.00000 -0.02056 -0.02044 -0.93687 D4 -1.04384 0.00089 0.00000 -0.00219 -0.00218 -1.04602 D5 -3.10491 -0.00062 0.00000 -0.02427 -0.02442 -3.12933 D6 1.16392 -0.00034 0.00000 -0.02107 -0.02094 1.14298 D7 1.07592 0.00106 0.00000 -0.00062 -0.00060 1.07532 D8 -0.98514 -0.00045 0.00000 -0.02270 -0.02285 -1.00799 D9 -2.99950 -0.00017 0.00000 -0.01950 -0.01937 -3.01886 D10 -0.43634 -0.00822 0.00000 0.00000 -0.00000 -0.43634 D11 -2.72228 -0.00268 0.00000 0.03454 0.03461 -2.68767 D12 1.54237 -0.00252 0.00000 0.03617 0.03615 1.57851 D13 1.61954 -0.00346 0.00000 0.03767 0.03764 1.65719 D14 -0.66640 0.00209 0.00000 0.07221 0.07226 -0.59414 D15 -2.68494 0.00225 0.00000 0.07385 0.07379 -2.61115 D16 -2.68029 -0.00392 0.00000 0.03560 0.03563 -2.64466 D17 1.31695 0.00163 0.00000 0.07014 0.07024 1.38719 D18 -0.70158 0.00179 0.00000 0.07178 0.07177 -0.62981 D19 -1.08121 0.00102 0.00000 0.00334 0.00347 -1.07774 D20 1.01639 0.00111 0.00000 0.00428 0.00440 1.02079 D21 3.12434 0.00095 0.00000 0.00423 0.00435 3.12869 D22 1.17539 0.00001 0.00000 -0.01234 -0.01227 1.16311 D23 -3.01020 0.00010 0.00000 -0.01141 -0.01134 -3.02154 D24 -0.90225 -0.00007 0.00000 -0.01146 -0.01139 -0.91364 D25 -3.09311 -0.00109 0.00000 -0.01950 -0.01969 -3.11280 D26 -0.99551 -0.00100 0.00000 -0.01857 -0.01876 -1.01427 D27 1.11244 -0.00117 0.00000 -0.01862 -0.01881 1.09363 D28 -0.89814 0.00064 0.00000 -0.00332 -0.00320 -0.90134 D29 1.18568 0.00053 0.00000 -0.00443 -0.00432 1.18136 D30 -3.00961 0.00067 0.00000 -0.00380 -0.00369 -3.01330 D31 3.10543 0.00013 0.00000 0.00451 0.00449 3.10991 D32 -1.09394 0.00002 0.00000 0.00339 0.00337 -1.09057 D33 0.99395 0.00017 0.00000 0.00402 0.00400 0.99795 D34 1.12196 -0.00071 0.00000 -0.00201 -0.00210 1.11986 D35 -3.07741 -0.00082 0.00000 -0.00313 -0.00322 -3.08063 D36 -0.98952 -0.00067 0.00000 -0.00250 -0.00259 -0.99210 Item Value Threshold Converged? Maximum Force 0.003909 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.105463 0.001800 NO RMS Displacement 0.028484 0.001200 NO Predicted change in Energy=-5.020919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667097 0.444084 0.847652 2 6 0 0.324866 -0.713597 0.989928 3 6 0 1.452879 -0.551113 2.037903 4 6 0 1.814674 0.896085 2.366178 5 1 0 2.183747 1.400828 1.462802 6 1 0 0.954531 1.451919 2.743569 7 1 0 2.606277 0.929704 3.120126 8 1 0 -1.417837 0.195736 0.089491 9 1 0 -1.199061 0.643174 1.785035 10 1 0 -0.173131 1.368599 0.532827 11 1 0 0.823531 -0.841003 0.016825 12 1 0 -0.198800 -1.654158 1.182889 13 6 0 2.675053 -1.387895 1.669039 14 1 0 2.395203 -2.426821 1.469535 15 1 0 3.134707 -0.975248 0.761592 16 1 0 3.419759 -1.376580 2.469772 17 17 0 0.795847 -1.258058 3.654766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531163 0.000000 3 C 2.627054 1.548246 0.000000 4 C 2.944386 2.589337 1.527430 0.000000 5 H 3.069378 2.854793 2.162171 1.098666 0.000000 6 H 2.690708 2.856780 2.181388 1.091431 1.775935 7 H 4.014342 3.527466 2.166646 1.093711 1.774039 8 H 1.095489 2.162102 3.548958 4.015335 4.038519 9 H 1.096043 2.189836 2.919427 3.079658 3.481561 10 H 1.094461 2.189174 2.931631 2.745144 2.533923 11 H 2.136281 1.100831 2.136556 3.085336 2.994468 12 H 2.175846 1.093670 2.162360 3.458032 3.884304 13 C 3.898820 2.537568 1.526425 2.538271 2.839170 14 H 4.243408 2.729734 2.174694 3.490370 3.833491 15 H 4.059018 2.831220 2.153464 2.796260 2.653631 16 H 4.759043 3.493973 2.176356 2.784248 3.202454 17 Cl 3.594076 2.760366 1.883005 2.709022 3.714922 6 7 8 9 10 6 H 0.000000 7 H 1.772785 0.000000 8 H 3.774951 5.090869 0.000000 9 H 2.492151 4.042916 1.767182 0.000000 10 H 2.483132 3.822546 1.766762 1.773922 0.000000 11 H 3.565078 3.993002 2.470595 3.069239 2.478292 12 H 3.662459 4.277580 2.470562 2.576982 3.091973 13 C 3.489893 2.735261 4.664184 4.375781 4.123274 14 H 4.329355 3.746367 4.829244 4.737419 4.677496 15 H 3.817399 3.077461 4.748535 4.737961 4.060511 16 H 3.762010 2.530546 5.616071 5.087414 4.919007 17 Cl 2.863465 2.889602 4.441294 3.330201 4.193417 11 12 13 14 15 11 H 0.000000 12 H 1.751025 0.000000 13 C 2.541070 2.926819 0.000000 14 H 2.663707 2.721768 1.094297 0.000000 15 H 2.431920 3.427927 1.097734 1.776264 0.000000 16 H 3.611675 3.850596 1.093567 1.775723 1.777696 17 Cl 3.661874 2.693769 2.737039 2.949436 3.731046 16 17 16 H 0.000000 17 Cl 2.881522 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1800168 2.1548977 1.8388805 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.7574372339 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.67D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000024 0.009121 0.006834 Rot= 0.999990 -0.004156 0.000550 -0.001592 Ang= -0.51 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.367557572 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003083735 -0.002178406 0.003852021 2 6 0.006215307 0.003097056 -0.006975083 3 6 -0.006591247 -0.000846957 0.006838939 4 6 0.003676830 0.000088302 -0.003879134 5 1 -0.000027585 -0.000021898 0.000008266 6 1 -0.000040493 -0.000017439 -0.000006924 7 1 -0.000034905 0.000004871 0.000013333 8 1 -0.000035343 0.000041519 -0.000003323 9 1 -0.000013818 -0.000011463 0.000017644 10 1 0.000027171 -0.000011706 0.000001381 11 1 0.000067066 -0.000214818 0.000084048 12 1 -0.000197656 0.000144723 0.000066331 13 6 0.000074358 0.000099609 0.000005018 14 1 -0.000001352 0.000001148 0.000004108 15 1 0.000023300 0.000001210 0.000002578 16 1 0.000018763 0.000006722 0.000010799 17 17 -0.000076662 -0.000182474 -0.000040002 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975083 RMS 0.002194747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004543585 RMS 0.000879105 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 68 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-04 DEPred=-5.02D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.2810D+00 5.5656D-01 Trust test= 1.02D+00 RLast= 1.86D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00358 0.00475 0.01426 0.03679 Eigenvalues --- 0.04405 0.04980 0.05174 0.05228 0.05344 Eigenvalues --- 0.05495 0.05661 0.07195 0.07588 0.07892 Eigenvalues --- 0.11441 0.12949 0.13214 0.13611 0.14001 Eigenvalues --- 0.14549 0.15010 0.15878 0.16317 0.16596 Eigenvalues --- 0.17682 0.18676 0.19762 0.23142 0.28729 Eigenvalues --- 0.29355 0.30821 0.33017 0.33552 0.33676 Eigenvalues --- 0.33993 0.34016 0.34092 0.34255 0.34358 Eigenvalues --- 0.34546 0.34675 0.34876 0.359121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.71076896D-06 EMin= 2.96146940D-03 Quartic linear search produced a step of 0.06151. Iteration 1 RMS(Cart)= 0.00283701 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89348 0.00002 0.00001 0.00020 0.00021 2.89369 R2 2.07017 0.00002 -0.00000 0.00005 0.00005 2.07022 R3 2.07122 0.00002 -0.00000 -0.00001 -0.00001 2.07121 R4 2.06823 0.00000 -0.00001 0.00003 0.00002 2.06825 R5 2.92576 -0.00026 0.00036 -0.00061 -0.00025 2.92551 R6 2.08027 -0.00002 -0.00001 -0.00034 -0.00035 2.07992 R7 2.06674 -0.00002 -0.00005 0.00012 0.00007 2.06681 R8 2.88642 0.00007 -0.00002 0.00032 0.00030 2.88672 R9 2.88453 0.00003 -0.00004 0.00043 0.00039 2.88491 R10 3.55836 0.00006 0.00019 -0.00085 -0.00066 3.55771 R11 2.07618 -0.00003 -0.00000 -0.00015 -0.00015 2.07602 R12 2.06251 0.00002 -0.00001 0.00011 0.00010 2.06260 R13 2.06681 -0.00002 -0.00000 -0.00005 -0.00005 2.06676 R14 2.06792 -0.00000 -0.00000 0.00002 0.00002 2.06794 R15 2.07442 0.00001 0.00000 0.00003 0.00003 2.07445 R16 2.06654 0.00002 -0.00001 0.00005 0.00005 2.06659 A1 1.91439 0.00009 -0.00015 0.00090 0.00076 1.91515 A2 1.95228 -0.00002 0.00022 -0.00107 -0.00084 1.95144 A3 1.95305 -0.00005 -0.00000 0.00017 0.00017 1.95322 A4 1.87597 -0.00003 -0.00006 -0.00006 -0.00012 1.87585 A5 1.87729 -0.00001 0.00003 -0.00012 -0.00009 1.87720 A6 1.88770 0.00003 -0.00005 0.00018 0.00014 1.88784 A7 2.04379 -0.00041 0.00030 -0.00218 -0.00190 2.04189 A8 1.87427 0.00208 0.00170 0.00192 0.00363 1.87790 A9 1.93524 -0.00178 -0.00191 -0.00124 -0.00315 1.93209 A10 1.85506 0.00000 -0.00006 0.00163 0.00155 1.85661 A11 1.89619 0.00034 0.00025 -0.00011 0.00012 1.89631 A12 1.84765 -0.00009 -0.00018 0.00040 0.00024 1.84789 A13 2.00147 0.00052 0.00095 -0.00113 -0.00020 2.00127 A14 1.94148 0.00032 0.00013 0.00060 0.00074 1.94222 A15 1.86251 -0.00011 0.00008 -0.00028 -0.00021 1.86229 A16 1.96241 -0.00209 -0.00220 0.00006 -0.00213 1.96029 A17 1.82742 0.00163 0.00136 0.00074 0.00209 1.82952 A18 1.85570 -0.00012 -0.00018 0.00008 -0.00008 1.85561 A19 1.91573 -0.00001 0.00010 -0.00053 -0.00044 1.91529 A20 1.94998 -0.00006 0.00000 -0.00005 -0.00005 1.94993 A21 1.92700 0.00003 -0.00006 0.00015 0.00009 1.92709 A22 1.89135 0.00002 -0.00001 0.00002 0.00002 1.89137 A23 1.88552 0.00002 -0.00006 0.00056 0.00049 1.88602 A24 1.89271 0.00001 0.00003 -0.00012 -0.00009 1.89262 A25 1.93880 -0.00000 -0.00003 0.00023 0.00021 1.93901 A26 1.90600 0.00002 -0.00004 0.00006 0.00001 1.90601 A27 1.94189 -0.00001 0.00004 -0.00014 -0.00010 1.94180 A28 1.88942 -0.00000 -0.00002 0.00002 0.00000 1.88942 A29 1.89386 0.00000 0.00001 -0.00001 0.00001 1.89386 A30 1.89258 -0.00002 0.00003 -0.00017 -0.00014 1.89244 D1 -3.12587 0.00093 -0.00010 0.00215 0.00204 -3.12383 D2 1.07400 -0.00040 -0.00147 -0.00002 -0.00150 1.07250 D3 -0.93687 -0.00054 -0.00126 -0.00094 -0.00218 -0.93906 D4 -1.04602 0.00094 -0.00013 0.00199 0.00186 -1.04416 D5 -3.12933 -0.00039 -0.00150 -0.00017 -0.00169 -3.13102 D6 1.14298 -0.00053 -0.00129 -0.00109 -0.00237 1.14061 D7 1.07532 0.00092 -0.00004 0.00159 0.00155 1.07687 D8 -1.00799 -0.00041 -0.00141 -0.00058 -0.00199 -1.00998 D9 -3.01886 -0.00055 -0.00119 -0.00150 -0.00268 -3.02154 D10 -0.43634 -0.00454 -0.00000 0.00000 -0.00000 -0.43634 D11 -2.68767 -0.00236 0.00213 0.00035 0.00249 -2.68518 D12 1.57851 -0.00233 0.00222 0.00011 0.00233 1.58084 D13 1.65719 -0.00212 0.00232 0.00233 0.00465 1.66183 D14 -0.59414 0.00006 0.00444 0.00269 0.00713 -0.58701 D15 -2.61115 0.00010 0.00454 0.00244 0.00697 -2.60417 D16 -2.64466 -0.00207 0.00219 0.00355 0.00574 -2.63892 D17 1.38719 0.00011 0.00432 0.00390 0.00823 1.39542 D18 -0.62981 0.00015 0.00441 0.00365 0.00807 -0.62174 D19 -1.07774 0.00073 0.00021 -0.00031 -0.00009 -1.07783 D20 1.02079 0.00071 0.00027 -0.00067 -0.00040 1.02040 D21 3.12869 0.00070 0.00027 -0.00076 -0.00048 3.12820 D22 1.16311 -0.00025 -0.00075 -0.00041 -0.00116 1.16195 D23 -3.02154 -0.00027 -0.00070 -0.00077 -0.00146 -3.02300 D24 -0.91364 -0.00028 -0.00070 -0.00086 -0.00155 -0.91519 D25 -3.11280 -0.00045 -0.00121 0.00014 -0.00108 -3.11388 D26 -1.01427 -0.00048 -0.00115 -0.00022 -0.00138 -1.01565 D27 1.09363 -0.00049 -0.00116 -0.00030 -0.00147 1.09215 D28 -0.90134 -0.00025 -0.00020 -0.00037 -0.00056 -0.90190 D29 1.18136 -0.00024 -0.00027 -0.00016 -0.00042 1.18094 D30 -3.01330 -0.00025 -0.00023 -0.00042 -0.00064 -3.01395 D31 3.10991 0.00053 0.00028 0.00062 0.00089 3.11081 D32 -1.09057 0.00054 0.00021 0.00083 0.00103 -1.08954 D33 0.99795 0.00053 0.00025 0.00056 0.00081 0.99876 D34 1.11986 -0.00029 -0.00013 -0.00035 -0.00048 1.11938 D35 -3.08063 -0.00028 -0.00020 -0.00014 -0.00034 -3.08097 D36 -0.99210 -0.00028 -0.00016 -0.00040 -0.00057 -0.99267 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.012156 0.001800 NO RMS Displacement 0.002838 0.001200 NO Predicted change in Energy=-3.911610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665562 0.444952 0.847829 2 6 0 0.324581 -0.714550 0.989159 3 6 0 1.451812 -0.552064 2.037779 4 6 0 1.813672 0.895383 2.365621 5 1 0 2.183470 1.399140 1.462091 6 1 0 0.953199 1.451647 2.741768 7 1 0 2.604385 0.929336 3.120446 8 1 0 -1.418378 0.198278 0.091145 9 1 0 -1.195298 0.644741 1.786321 10 1 0 -0.170503 1.368602 0.532148 11 1 0 0.822351 -0.847435 0.016543 12 1 0 -0.203389 -1.652021 1.185610 13 6 0 2.675981 -1.386390 1.669124 14 1 0 2.398438 -2.425754 1.468624 15 1 0 3.135601 -0.972140 0.762371 16 1 0 3.420090 -1.374126 2.470433 17 17 0 0.794698 -1.261942 3.652919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531275 0.000000 3 C 2.625509 1.548114 0.000000 4 C 2.941629 2.589193 1.527588 0.000000 5 H 3.066721 2.854263 2.161929 1.098584 0.000000 6 H 2.687160 2.856433 2.181530 1.091481 1.775921 7 H 4.011480 3.527358 2.166827 1.093682 1.774268 8 H 1.095514 2.162773 3.548294 4.013146 4.036690 9 H 1.096040 2.189332 2.915950 3.074461 3.477113 10 H 1.094471 2.189404 2.930493 2.742719 2.531188 11 H 2.138969 1.100644 2.137490 3.088413 2.998225 12 H 2.173706 1.093707 2.162357 3.456909 3.883699 13 C 3.897981 2.538268 1.526629 2.536764 2.836302 14 H 4.244342 2.731115 2.175029 3.489485 3.830935 15 H 4.057621 2.831893 2.153665 2.793840 2.649363 16 H 4.757567 3.494480 2.176486 2.782487 3.199529 17 Cl 3.593658 2.759758 1.882658 2.710995 3.716150 6 7 8 9 10 6 H 0.000000 7 H 1.772744 0.000000 8 H 3.771089 5.088588 0.000000 9 H 2.485964 4.037137 1.767121 0.000000 10 H 2.480327 3.819979 1.766729 1.774015 0.000000 11 H 3.567878 3.995845 2.473853 3.070768 2.482424 12 H 3.659519 4.276750 2.469344 2.572908 3.090672 13 C 3.488983 2.733871 4.665294 4.373332 4.121306 14 H 4.329417 3.745339 4.832295 4.737490 4.676920 15 H 3.815184 3.075438 4.749646 4.734919 4.057387 16 H 3.760873 2.528602 5.616425 5.083861 4.916488 17 Cl 2.866860 2.891400 4.440291 3.328621 4.194113 11 12 13 14 15 11 H 0.000000 12 H 1.751062 0.000000 13 C 2.541150 2.931743 0.000000 14 H 2.661518 2.729150 1.094307 0.000000 15 H 2.433707 3.433689 1.097750 1.776287 0.000000 16 H 3.612094 3.854554 1.093592 1.775758 1.777640 17 Cl 3.660029 2.689973 2.736815 2.949167 3.730828 16 17 16 H 0.000000 17 Cl 2.881586 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1805392 2.1557227 1.8390253 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.7781366404 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.66D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000951 0.001457 -0.001026 Rot= 1.000000 -0.000493 0.000219 -0.000129 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.367561561 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002942183 -0.002101831 0.003533983 2 6 0.005662708 0.002953510 -0.006570151 3 6 -0.006101211 -0.000884491 0.006658217 4 6 0.003398626 0.000001385 -0.003634270 5 1 -0.000003484 -0.000003823 0.000009027 6 1 0.000003764 -0.000001983 0.000002434 7 1 -0.000003479 0.000002226 -0.000000244 8 1 -0.000004341 0.000005375 -0.000002908 9 1 -0.000001465 -0.000007802 0.000002157 10 1 -0.000009484 0.000007256 -0.000000415 11 1 0.000023391 0.000004613 -0.000002602 12 1 0.000003945 0.000033727 -0.000006558 13 6 -0.000011451 0.000001300 -0.000025946 14 1 0.000000164 -0.000002669 0.000005332 15 1 0.000002402 -0.000002674 0.000004961 16 1 -0.000000913 0.000000900 0.000003466 17 17 -0.000016990 -0.000005018 0.000023517 ------------------------------------------------------------------- Cartesian Forces: Max 0.006658217 RMS 0.002060939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004297376 RMS 0.000827040 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 68 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.99D-06 DEPred=-3.91D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 1.2810D+00 5.9418D-02 Trust test= 1.02D+00 RLast= 1.98D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00295 0.00357 0.00475 0.01467 0.03656 Eigenvalues --- 0.04404 0.04979 0.05180 0.05229 0.05343 Eigenvalues --- 0.05494 0.05661 0.07187 0.07593 0.07884 Eigenvalues --- 0.11302 0.12938 0.13209 0.13465 0.13997 Eigenvalues --- 0.14535 0.15039 0.15887 0.16317 0.16587 Eigenvalues --- 0.17715 0.18568 0.19936 0.23142 0.28568 Eigenvalues --- 0.29361 0.30778 0.33004 0.33493 0.33675 Eigenvalues --- 0.33996 0.34018 0.34093 0.34259 0.34352 Eigenvalues --- 0.34546 0.34679 0.34896 0.357531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.26291707D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97943 0.02057 Iteration 1 RMS(Cart)= 0.00026169 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89369 -0.00000 -0.00000 -0.00000 -0.00001 2.89369 R2 2.07022 0.00000 -0.00000 0.00001 0.00001 2.07023 R3 2.07121 0.00000 0.00000 0.00000 0.00000 2.07122 R4 2.06825 0.00000 -0.00000 -0.00000 -0.00000 2.06825 R5 2.92551 -0.00002 0.00001 -0.00006 -0.00005 2.92546 R6 2.07992 0.00001 0.00001 0.00004 0.00005 2.07996 R7 2.06681 -0.00003 -0.00000 -0.00011 -0.00011 2.06670 R8 2.88672 0.00002 -0.00001 0.00006 0.00005 2.88677 R9 2.88491 -0.00000 -0.00001 -0.00003 -0.00004 2.88487 R10 3.55771 0.00003 0.00001 0.00028 0.00030 3.55801 R11 2.07602 -0.00001 0.00000 -0.00003 -0.00002 2.07600 R12 2.06260 -0.00000 -0.00000 -0.00001 -0.00001 2.06259 R13 2.06676 -0.00000 0.00000 -0.00002 -0.00001 2.06675 R14 2.06794 0.00000 -0.00000 -0.00000 -0.00000 2.06794 R15 2.07445 -0.00000 -0.00000 -0.00001 -0.00001 2.07444 R16 2.06659 0.00000 -0.00000 0.00001 0.00001 2.06660 A1 1.91515 0.00001 -0.00002 0.00007 0.00005 1.91520 A2 1.95144 -0.00001 0.00002 -0.00012 -0.00010 1.95134 A3 1.95322 0.00002 -0.00000 0.00013 0.00013 1.95335 A4 1.87585 -0.00000 0.00000 -0.00005 -0.00005 1.87580 A5 1.87720 -0.00001 0.00000 -0.00005 -0.00004 1.87715 A6 1.88784 -0.00000 -0.00000 0.00001 0.00001 1.88785 A7 2.04189 -0.00004 0.00004 -0.00022 -0.00018 2.04171 A8 1.87790 0.00177 -0.00007 0.00015 0.00008 1.87797 A9 1.93209 -0.00168 0.00006 -0.00008 -0.00001 1.93207 A10 1.85661 -0.00004 -0.00003 -0.00012 -0.00015 1.85646 A11 1.89631 0.00012 -0.00000 0.00016 0.00016 1.89646 A12 1.84789 -0.00003 -0.00000 0.00014 0.00013 1.84802 A13 2.00127 0.00060 0.00000 0.00017 0.00018 2.00145 A14 1.94222 0.00007 -0.00002 -0.00000 -0.00002 1.94220 A15 1.86229 0.00002 0.00000 -0.00012 -0.00012 1.86217 A16 1.96029 -0.00186 0.00004 0.00003 0.00008 1.96037 A17 1.82952 0.00138 -0.00004 -0.00010 -0.00015 1.82937 A18 1.85561 -0.00007 0.00000 -0.00001 -0.00001 1.85560 A19 1.91529 0.00000 0.00001 0.00002 0.00003 1.91532 A20 1.94993 -0.00000 0.00000 -0.00000 -0.00000 1.94993 A21 1.92709 0.00000 -0.00000 -0.00002 -0.00002 1.92706 A22 1.89137 0.00000 -0.00000 0.00001 0.00001 1.89138 A23 1.88602 -0.00000 -0.00001 0.00002 0.00001 1.88603 A24 1.89262 -0.00000 0.00000 -0.00003 -0.00003 1.89259 A25 1.93901 -0.00000 -0.00000 -0.00000 -0.00000 1.93900 A26 1.90601 0.00001 -0.00000 0.00005 0.00005 1.90606 A27 1.94180 -0.00001 0.00000 -0.00004 -0.00004 1.94176 A28 1.88942 0.00000 -0.00000 0.00004 0.00004 1.88946 A29 1.89386 0.00000 -0.00000 -0.00003 -0.00003 1.89383 A30 1.89244 -0.00000 0.00000 -0.00001 -0.00001 1.89242 D1 -3.12383 0.00088 -0.00004 -0.00050 -0.00054 -3.12437 D2 1.07250 -0.00040 0.00003 -0.00032 -0.00028 1.07222 D3 -0.93906 -0.00048 0.00004 -0.00052 -0.00048 -0.93954 D4 -1.04416 0.00088 -0.00004 -0.00059 -0.00063 -1.04479 D5 -3.13102 -0.00040 0.00003 -0.00041 -0.00037 -3.13139 D6 1.14061 -0.00048 0.00005 -0.00062 -0.00057 1.14004 D7 1.07687 0.00088 -0.00003 -0.00057 -0.00060 1.07627 D8 -1.00998 -0.00040 0.00004 -0.00039 -0.00034 -1.01033 D9 -3.02154 -0.00048 0.00006 -0.00059 -0.00054 -3.02208 D10 -0.43634 -0.00430 0.00000 0.00000 0.00000 -0.43634 D11 -2.68518 -0.00228 -0.00005 -0.00020 -0.00025 -2.68543 D12 1.58084 -0.00225 -0.00005 -0.00011 -0.00016 1.58068 D13 1.66183 -0.00206 -0.00010 -0.00004 -0.00013 1.66170 D14 -0.58701 -0.00005 -0.00015 -0.00023 -0.00038 -0.58739 D15 -2.60417 -0.00001 -0.00014 -0.00015 -0.00029 -2.60446 D16 -2.63892 -0.00206 -0.00012 0.00014 0.00002 -2.63890 D17 1.39542 -0.00004 -0.00017 -0.00006 -0.00023 1.39519 D18 -0.62174 -0.00001 -0.00017 0.00003 -0.00014 -0.62188 D19 -1.07783 0.00077 0.00000 -0.00009 -0.00009 -1.07793 D20 1.02040 0.00077 0.00001 -0.00007 -0.00006 1.02034 D21 3.12820 0.00076 0.00001 -0.00012 -0.00011 3.12809 D22 1.16195 -0.00029 0.00002 0.00009 0.00011 1.16206 D23 -3.02300 -0.00029 0.00003 0.00011 0.00014 -3.02286 D24 -0.91519 -0.00029 0.00003 0.00006 0.00009 -0.91510 D25 -3.11388 -0.00047 0.00002 0.00003 0.00005 -3.11383 D26 -1.01565 -0.00047 0.00003 0.00006 0.00009 -1.01557 D27 1.09215 -0.00048 0.00003 0.00000 0.00003 1.09219 D28 -0.90190 -0.00024 0.00001 -0.00004 -0.00002 -0.90193 D29 1.18094 -0.00024 0.00001 0.00004 0.00005 1.18099 D30 -3.01395 -0.00024 0.00001 0.00003 0.00004 -3.01391 D31 3.11081 0.00045 -0.00002 -0.00030 -0.00032 3.11049 D32 -1.08954 0.00046 -0.00002 -0.00023 -0.00025 -1.08979 D33 0.99876 0.00046 -0.00002 -0.00024 -0.00026 0.99850 D34 1.11938 -0.00022 0.00001 -0.00019 -0.00018 1.11920 D35 -3.08097 -0.00021 0.00001 -0.00011 -0.00011 -3.08107 D36 -0.99267 -0.00021 0.00001 -0.00013 -0.00012 -0.99278 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.848925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,9) 1.096 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5481 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1006 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5276 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5266 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8827 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0986 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0915 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7301 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8093 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9112 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4783 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5556 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1652 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9917 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.5955 -DE/DX = 0.0018 ! ! A9 A(1,2,12) 110.7004 -DE/DX = -0.0017 ! ! A10 A(3,2,11) 106.3757 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.6504 -DE/DX = 0.0001 ! ! A12 A(11,2,12) 105.876 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6644 -DE/DX = 0.0006 ! ! A14 A(2,3,13) 111.281 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 106.7015 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.3162 -DE/DX = -0.0019 ! ! A17 A(4,3,17) 104.8235 -DE/DX = 0.0014 ! ! A18 A(13,3,17) 106.3189 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.7382 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7229 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.4139 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3672 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0609 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4391 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0968 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.2064 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.2567 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2561 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5104 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4286 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.9822 -DE/DX = 0.0009 ! ! D2 D(8,1,2,11) 61.4497 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -53.804 -DE/DX = -0.0005 ! ! D4 D(9,1,2,3) -59.8261 -DE/DX = 0.0009 ! ! D5 D(9,1,2,11) -179.3943 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 65.3521 -DE/DX = -0.0005 ! ! D7 D(10,1,2,3) 61.7003 -DE/DX = 0.0009 ! ! D8 D(10,1,2,11) -57.8678 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -173.1215 -DE/DX = -0.0005 ! ! D10 D(1,2,3,4) -25.0003 -DE/DX = -0.0043 ! ! D11 D(1,2,3,13) -153.8495 -DE/DX = -0.0023 ! ! D12 D(1,2,3,17) 90.5755 -DE/DX = -0.0022 ! ! D13 D(11,2,3,4) 95.2161 -DE/DX = -0.0021 ! ! D14 D(11,2,3,13) -33.6331 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -149.2082 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -151.1991 -DE/DX = -0.0021 ! ! D17 D(12,2,3,13) 79.9517 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -35.6233 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -61.7554 -DE/DX = 0.0008 ! ! D20 D(2,3,4,6) 58.4645 -DE/DX = 0.0008 ! ! D21 D(2,3,4,7) 179.2329 -DE/DX = 0.0008 ! ! D22 D(13,3,4,5) 66.575 -DE/DX = -0.0003 ! ! D23 D(13,3,4,6) -173.2051 -DE/DX = -0.0003 ! ! D24 D(13,3,4,7) -52.4367 -DE/DX = -0.0003 ! ! D25 D(17,3,4,5) -178.4125 -DE/DX = -0.0005 ! ! D26 D(17,3,4,6) -58.1926 -DE/DX = -0.0005 ! ! D27 D(17,3,4,7) 62.5758 -DE/DX = -0.0005 ! ! D28 D(2,3,13,14) -51.6751 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 67.6628 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -172.6865 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 178.2362 -DE/DX = 0.0005 ! ! D32 D(4,3,13,15) -62.4259 -DE/DX = 0.0005 ! ! D33 D(4,3,13,16) 57.2248 -DE/DX = 0.0005 ! ! D34 D(17,3,13,14) 64.1356 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -176.5264 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -56.8758 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01194468 RMS(Int)= 0.00789368 Iteration 2 RMS(Cart)= 0.00008637 RMS(Int)= 0.00789351 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00789351 Iteration 1 RMS(Cart)= 0.00802673 RMS(Int)= 0.00529668 Iteration 2 RMS(Cart)= 0.00539529 RMS(Int)= 0.00585051 Iteration 3 RMS(Cart)= 0.00362546 RMS(Int)= 0.00673205 Iteration 4 RMS(Cart)= 0.00243576 RMS(Int)= 0.00747675 Iteration 5 RMS(Cart)= 0.00163630 RMS(Int)= 0.00802624 Iteration 6 RMS(Cart)= 0.00109916 RMS(Int)= 0.00841302 Iteration 7 RMS(Cart)= 0.00073831 RMS(Int)= 0.00867968 Iteration 8 RMS(Cart)= 0.00049591 RMS(Int)= 0.00886158 Iteration 9 RMS(Cart)= 0.00033309 RMS(Int)= 0.00898494 Iteration 10 RMS(Cart)= 0.00022373 RMS(Int)= 0.00906830 Iteration 11 RMS(Cart)= 0.00015027 RMS(Int)= 0.00912452 Iteration 12 RMS(Cart)= 0.00010093 RMS(Int)= 0.00916238 Iteration 13 RMS(Cart)= 0.00006779 RMS(Int)= 0.00918785 Iteration 14 RMS(Cart)= 0.00004553 RMS(Int)= 0.00920497 Iteration 15 RMS(Cart)= 0.00003058 RMS(Int)= 0.00921649 Iteration 16 RMS(Cart)= 0.00002054 RMS(Int)= 0.00922422 Iteration 17 RMS(Cart)= 0.00001380 RMS(Int)= 0.00922942 Iteration 18 RMS(Cart)= 0.00000927 RMS(Int)= 0.00923291 Iteration 19 RMS(Cart)= 0.00000622 RMS(Int)= 0.00923526 Iteration 20 RMS(Cart)= 0.00000418 RMS(Int)= 0.00923683 Iteration 21 RMS(Cart)= 0.00000281 RMS(Int)= 0.00923789 Iteration 22 RMS(Cart)= 0.00000189 RMS(Int)= 0.00923860 Iteration 23 RMS(Cart)= 0.00000127 RMS(Int)= 0.00923908 Iteration 24 RMS(Cart)= 0.00000085 RMS(Int)= 0.00923940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637296 0.456773 0.835383 2 6 0 0.318447 -0.726831 1.010574 3 6 0 1.464062 -0.557612 2.037984 4 6 0 1.779988 0.897078 2.381337 5 1 0 2.126030 1.424020 1.481589 6 1 0 0.904282 1.419654 2.770572 7 1 0 2.574796 0.948108 3.130891 8 1 0 -1.396412 0.211187 0.084647 9 1 0 -1.161801 0.697941 1.767157 10 1 0 -0.115274 1.356553 0.494905 11 1 0 0.798666 -0.866284 0.030038 12 1 0 -0.205069 -1.662947 1.224381 13 6 0 2.680253 -1.395035 1.650461 14 1 0 2.397280 -2.434108 1.456131 15 1 0 3.125801 -0.983081 0.735667 16 1 0 3.437454 -1.383175 2.439438 17 17 0 0.833942 -1.256584 3.668775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531357 0.000000 3 C 2.625059 1.548109 0.000000 4 C 2.902948 2.579180 1.527685 0.000000 5 H 2.998187 2.848749 2.162093 1.098617 0.000000 6 H 2.654913 2.836934 2.181655 1.091536 1.775997 7 H 3.978480 3.520266 2.166879 1.093689 1.774283 8 H 1.095524 2.162859 3.548083 3.979290 3.978695 9 H 1.096116 2.189412 2.923169 3.011809 3.379138 10 H 1.094549 2.189638 2.922229 2.713256 2.449804 11 H 2.112119 1.100686 2.137728 3.098556 3.019006 12 H 2.198034 1.093662 2.160953 3.439873 3.876797 13 C 3.885830 2.536549 1.526621 2.568743 2.877978 14 H 4.236883 2.726695 2.175015 3.511959 3.867736 15 H 4.030388 2.832398 2.153702 2.838035 2.711103 16 H 4.749947 3.492942 2.176464 2.819596 3.243093 17 Cl 3.623292 2.759059 1.882842 2.681559 3.693091 6 7 8 9 10 6 H 0.000000 7 H 1.772795 0.000000 8 H 3.737349 5.058967 0.000000 9 H 2.407574 3.985538 1.767148 0.000000 10 H 2.494421 3.788367 1.766774 1.774151 0.000000 11 H 3.570322 4.007736 2.445873 3.050871 2.447937 12 H 3.622679 4.263806 2.496131 2.604560 3.107665 13 C 3.511581 2.773646 4.653055 4.376705 4.089195 14 H 4.336852 3.778322 4.823967 4.751160 4.648225 15 H 3.853456 3.125731 4.722342 4.719464 4.004550 16 H 3.792422 2.580148 5.608324 5.092755 4.889703 17 Cl 2.823822 2.860168 4.469318 3.379247 4.219354 11 12 13 14 15 11 H 0.000000 12 H 1.751745 0.000000 13 C 2.538842 2.928892 0.000000 14 H 2.654690 2.724081 1.094308 0.000000 15 H 2.434566 3.434495 1.097756 1.776314 0.000000 16 H 3.610483 3.850015 1.093608 1.775758 1.777650 17 Cl 3.659780 2.686957 2.738910 2.954045 3.732365 16 17 16 H 0.000000 17 Cl 2.881939 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2221755 2.1347603 1.8428049 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.9838659035 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.57D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004295 -0.012321 0.018390 Rot= 0.999995 0.001072 -0.002872 -0.001090 Ang= 0.37 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365869429 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005963147 -0.003469306 0.006178006 2 6 0.008635187 0.004307050 -0.010900072 3 6 -0.010777239 -0.000141860 0.008992194 4 6 0.008331885 -0.000044601 -0.006000966 5 1 0.000362577 0.000464811 0.000135365 6 1 0.000286688 -0.000714751 -0.000250467 7 1 0.000125817 0.000145644 -0.000039314 8 1 -0.000031385 -0.000071040 0.000034570 9 1 -0.000562374 0.000470418 -0.000294728 10 1 0.000156863 -0.000582978 0.000081725 11 1 0.001441459 -0.002452654 0.000486691 12 1 -0.002159328 0.001629365 -0.000238473 13 6 0.000982455 0.003068794 0.000909483 14 1 -0.000425782 0.000325538 0.000122307 15 1 0.000037166 0.000004963 -0.000043803 16 1 0.000161476 -0.000020766 -0.000011351 17 17 -0.000602320 -0.002918628 0.000838834 ------------------------------------------------------------------- Cartesian Forces: Max 0.010900072 RMS 0.003539825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008462159 RMS 0.001956499 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 69 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.00357 0.00475 0.01474 0.03626 Eigenvalues --- 0.04417 0.04983 0.05180 0.05228 0.05344 Eigenvalues --- 0.05492 0.05661 0.07222 0.07574 0.07881 Eigenvalues --- 0.11278 0.12938 0.13212 0.13433 0.13994 Eigenvalues --- 0.14541 0.15040 0.15885 0.16315 0.16595 Eigenvalues --- 0.17721 0.18585 0.19930 0.23057 0.28562 Eigenvalues --- 0.29356 0.30768 0.33021 0.33490 0.33675 Eigenvalues --- 0.33997 0.34017 0.34093 0.34260 0.34353 Eigenvalues --- 0.34546 0.34679 0.34899 0.357491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03059337D-03 EMin= 2.95318637D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02892083 RMS(Int)= 0.00046603 Iteration 2 RMS(Cart)= 0.00053379 RMS(Int)= 0.00011022 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011022 Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000587 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000651 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000699 Iteration 6 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89385 0.00048 0.00000 0.00056 0.00056 2.89441 R2 2.07024 0.00001 0.00000 0.00011 0.00011 2.07035 R3 2.07136 0.00012 0.00000 -0.00013 -0.00013 2.07123 R4 2.06840 -0.00043 0.00000 -0.00014 -0.00014 2.06826 R5 2.92550 0.00198 0.00000 0.00519 0.00519 2.93069 R6 2.08000 0.00051 0.00000 -0.00010 -0.00010 2.07989 R7 2.06672 -0.00041 0.00000 -0.00165 -0.00165 2.06507 R8 2.88691 0.00036 0.00000 0.00044 0.00044 2.88735 R9 2.88490 -0.00150 0.00000 -0.00063 -0.00063 2.88427 R10 3.55805 0.00201 0.00000 0.00513 0.00513 3.56318 R11 2.07609 0.00023 0.00000 -0.00043 -0.00043 2.07566 R12 2.06270 -0.00066 0.00000 -0.00022 -0.00022 2.06248 R13 2.06677 0.00007 0.00000 -0.00026 -0.00026 2.06652 R14 2.06794 -0.00022 0.00000 0.00002 0.00002 2.06796 R15 2.07446 0.00005 0.00000 -0.00002 -0.00002 2.07444 R16 2.06662 0.00010 0.00000 0.00003 0.00003 2.06665 A1 1.91516 -0.00019 0.00000 -0.00136 -0.00136 1.91380 A2 1.95137 0.00127 0.00000 0.00226 0.00226 1.95363 A3 1.95336 -0.00081 0.00000 0.00111 0.00111 1.95448 A4 1.87578 -0.00045 0.00000 -0.00143 -0.00142 1.87436 A5 1.87716 0.00028 0.00000 -0.00011 -0.00011 1.87705 A6 1.88786 -0.00012 0.00000 -0.00065 -0.00065 1.88720 A7 2.04125 0.00224 0.00000 0.00196 0.00175 2.04300 A8 1.84243 0.00398 0.00000 0.03074 0.03077 1.87320 A9 1.96620 -0.00526 0.00000 -0.03388 -0.03378 1.93243 A10 1.85688 -0.00207 0.00000 -0.00097 -0.00123 1.85565 A11 1.89447 0.00115 0.00000 0.00639 0.00614 1.90061 A12 1.84892 0.00001 0.00000 -0.00185 -0.00157 1.84735 A13 1.98917 0.00421 0.00000 0.01701 0.01674 2.00591 A14 1.94025 0.00149 0.00000 0.00275 0.00281 1.94307 A15 1.86145 -0.00181 0.00000 0.00056 0.00026 1.86171 A16 1.99834 -0.00765 0.00000 -0.03695 -0.03682 1.96152 A17 1.80086 0.00397 0.00000 0.02288 0.02266 1.82351 A18 1.85755 0.00006 0.00000 -0.00337 -0.00316 1.85438 A19 1.91537 0.00084 0.00000 0.00157 0.00157 1.91694 A20 1.94993 -0.00082 0.00000 -0.00006 -0.00006 1.94987 A21 1.92703 0.00018 0.00000 -0.00106 -0.00106 1.92597 A22 1.89137 0.00005 0.00000 -0.00000 -0.00000 1.89137 A23 1.88599 -0.00045 0.00000 -0.00061 -0.00061 1.88539 A24 1.89262 0.00021 0.00000 0.00014 0.00014 1.89276 A25 1.93899 -0.00079 0.00000 -0.00039 -0.00039 1.93860 A26 1.90607 0.00012 0.00000 -0.00026 -0.00026 1.90581 A27 1.94176 0.00031 0.00000 0.00028 0.00028 1.94204 A28 1.88946 0.00024 0.00000 0.00001 0.00001 1.88947 A29 1.89384 0.00023 0.00000 0.00005 0.00005 1.89389 A30 1.89242 -0.00010 0.00000 0.00032 0.00032 1.89274 D1 3.14072 0.00081 0.00000 -0.00380 -0.00381 3.13691 D2 1.08032 -0.00077 0.00000 -0.02600 -0.02616 1.05416 D3 -0.92954 -0.00049 0.00000 -0.02492 -0.02475 -0.95428 D4 -1.06292 0.00093 0.00000 -0.00504 -0.00506 -1.06798 D5 -3.12333 -0.00065 0.00000 -0.02725 -0.02740 3.13245 D6 1.15001 -0.00038 0.00000 -0.02617 -0.02599 1.12401 D7 1.05819 0.00110 0.00000 -0.00346 -0.00348 1.05471 D8 -1.00221 -0.00048 0.00000 -0.02567 -0.02582 -1.02804 D9 -3.01207 -0.00020 0.00000 -0.02459 -0.02441 -3.03648 D10 -0.34907 -0.00846 0.00000 0.00000 -0.00000 -0.34907 D11 -2.63907 -0.00280 0.00000 0.03451 0.03458 -2.60449 D12 1.62615 -0.00260 0.00000 0.03679 0.03675 1.66289 D13 1.70350 -0.00357 0.00000 0.03955 0.03952 1.74302 D14 -0.58651 0.00210 0.00000 0.07406 0.07410 -0.51240 D15 -2.60447 0.00229 0.00000 0.07634 0.07627 -2.52820 D16 -2.59679 -0.00404 0.00000 0.03992 0.03997 -2.55681 D17 1.39640 0.00163 0.00000 0.07444 0.07455 1.47095 D18 -0.62157 0.00182 0.00000 0.07671 0.07672 -0.54485 D19 -1.09329 0.00107 0.00000 0.00220 0.00233 -1.09096 D20 1.00499 0.00116 0.00000 0.00321 0.00334 1.00833 D21 3.11276 0.00100 0.00000 0.00262 0.00275 3.11552 D22 1.16795 -0.00002 0.00000 -0.01271 -0.01264 1.15531 D23 -3.01695 0.00007 0.00000 -0.01171 -0.01164 -3.02858 D24 -0.90918 -0.00009 0.00000 -0.01229 -0.01222 -0.92140 D25 -3.10444 -0.00113 0.00000 -0.02020 -0.02041 -3.12484 D26 -1.00615 -0.00104 0.00000 -0.01919 -0.01940 -1.02555 D27 1.10162 -0.00121 0.00000 -0.01978 -0.01999 1.08163 D28 -0.89683 0.00062 0.00000 -0.00413 -0.00402 -0.90085 D29 1.18608 0.00051 0.00000 -0.00452 -0.00441 1.18167 D30 -3.00881 0.00065 0.00000 -0.00412 -0.00400 -3.01282 D31 3.10109 0.00017 0.00000 0.00258 0.00256 3.10365 D32 -1.09919 0.00006 0.00000 0.00219 0.00217 -1.09702 D33 0.98910 0.00020 0.00000 0.00259 0.00257 0.99168 D34 1.12355 -0.00073 0.00000 -0.00399 -0.00408 1.11946 D35 -3.07673 -0.00084 0.00000 -0.00438 -0.00447 -3.08121 D36 -0.98844 -0.00070 0.00000 -0.00397 -0.00407 -0.99251 Item Value Threshold Converged? Maximum Force 0.003949 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.111881 0.001800 NO RMS Displacement 0.028877 0.001200 NO Predicted change in Energy=-5.346110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642004 0.456423 0.820908 2 6 0 0.305844 -0.731190 1.013577 3 6 0 1.451301 -0.559433 2.044876 4 6 0 1.795198 0.888667 2.390241 5 1 0 2.152194 1.411193 1.492475 6 1 0 0.929819 1.427279 2.780382 7 1 0 2.590530 0.922223 3.140026 8 1 0 -1.396738 0.206951 0.066957 9 1 0 -1.173615 0.710124 1.745215 10 1 0 -0.113592 1.350523 0.475586 11 1 0 0.789150 -0.925489 0.044012 12 1 0 -0.254463 -1.637893 1.254692 13 6 0 2.681912 -1.370359 1.647939 14 1 0 2.417192 -2.412109 1.442493 15 1 0 3.119039 -0.940566 0.737312 16 1 0 3.439385 -1.353624 2.436589 17 17 0 0.833997 -1.297065 3.666650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531653 0.000000 3 C 2.629066 1.550855 0.000000 4 C 2.930801 2.595634 1.527919 0.000000 5 H 3.028222 2.868476 2.163276 1.098391 0.000000 6 H 2.693088 2.858310 2.181728 1.091418 1.775715 7 H 4.005566 3.532047 2.166218 1.093553 1.773599 8 H 1.095583 2.162171 3.551174 4.006350 4.009641 9 H 1.096046 2.191227 2.931169 3.043318 3.408281 10 H 1.094477 2.190636 2.925661 2.742753 2.484256 11 H 2.135755 1.100633 2.139135 3.131787 3.068553 12 H 2.173595 1.092790 2.167279 3.445879 3.891717 13 C 3.881949 2.540995 1.526291 2.537809 2.835807 14 H 4.239519 2.732627 2.174447 3.490018 3.832801 15 H 4.012980 2.834471 2.153215 2.798361 2.652514 16 H 4.748098 3.497352 2.176386 2.780894 3.192558 17 Cl 3.653977 2.763686 1.885555 2.707499 3.714746 6 7 8 9 10 6 H 0.000000 7 H 1.772678 0.000000 8 H 3.776869 5.084651 0.000000 9 H 2.451594 4.019860 1.766216 0.000000 10 H 2.531142 3.820335 1.766691 1.773617 0.000000 11 H 3.611513 4.030424 2.461921 3.069489 2.486247 12 H 3.622917 4.266458 2.473652 2.568780 3.091517 13 C 3.489848 2.736898 4.650032 4.382118 4.073383 14 H 4.329333 3.745589 4.826763 4.768005 4.636504 15 H 3.817526 3.085829 4.707272 4.708239 3.970829 16 H 3.761587 2.528806 5.607017 5.100668 4.876637 17 Cl 2.866480 2.878885 4.494000 3.428006 4.253297 11 12 13 14 15 11 H 0.000000 12 H 1.749969 0.000000 13 C 2.520524 2.974646 0.000000 14 H 2.610806 2.787906 1.094317 0.000000 15 H 2.430900 3.483455 1.097744 1.776319 0.000000 16 H 3.596036 3.888728 1.093625 1.775809 1.777859 17 Cl 3.641921 2.668043 2.737765 2.949018 3.732228 16 17 16 H 0.000000 17 Cl 2.881717 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2209993 2.1180470 1.8269537 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.3935941466 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.60D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000685 0.009413 0.004997 Rot= 0.999989 -0.004307 0.000738 -0.001595 Ang= -0.53 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.366406753 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003349874 -0.001937551 0.003831362 2 6 0.006488667 0.003473956 -0.007643480 3 6 -0.006676748 -0.001175944 0.007785513 4 6 0.003475018 0.000000861 -0.004063718 5 1 0.000011719 0.000011729 -0.000064159 6 1 -0.000041160 0.000005771 -0.000003313 7 1 0.000019466 -0.000020767 0.000021818 8 1 0.000014835 -0.000013334 -0.000001972 9 1 0.000021398 0.000038869 0.000012196 10 1 0.000050012 -0.000051509 -0.000000767 11 1 -0.000147141 -0.000183247 0.000087917 12 1 -0.000137643 -0.000135710 0.000161842 13 6 0.000089872 0.000040304 0.000146065 14 1 0.000011633 0.000026101 -0.000017360 15 1 -0.000005962 0.000017162 -0.000045475 16 1 0.000026177 0.000009388 -0.000037521 17 17 0.000149731 -0.000106077 -0.000168947 ------------------------------------------------------------------- Cartesian Forces: Max 0.007785513 RMS 0.002333285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004565919 RMS 0.000881870 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 69 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.37D-04 DEPred=-5.35D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.2810D+00 5.8981D-01 Trust test= 1.01D+00 RLast= 1.97D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00358 0.00476 0.01394 0.03656 Eigenvalues --- 0.04401 0.04981 0.05171 0.05223 0.05338 Eigenvalues --- 0.05495 0.05660 0.07201 0.07596 0.07888 Eigenvalues --- 0.11403 0.12947 0.13214 0.13570 0.14006 Eigenvalues --- 0.14526 0.15047 0.15893 0.16319 0.16590 Eigenvalues --- 0.17715 0.18729 0.19872 0.23147 0.28555 Eigenvalues --- 0.29406 0.30769 0.33057 0.33490 0.33676 Eigenvalues --- 0.33992 0.34023 0.34093 0.34264 0.34352 Eigenvalues --- 0.34546 0.34679 0.34927 0.357361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.34430675D-06 EMin= 2.97198882D-03 Quartic linear search produced a step of 0.05422. Iteration 1 RMS(Cart)= 0.00347909 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89441 0.00001 0.00003 0.00006 0.00009 2.89449 R2 2.07035 -0.00001 0.00001 -0.00002 -0.00001 2.07034 R3 2.07123 0.00001 -0.00001 -0.00003 -0.00004 2.07119 R4 2.06826 -0.00002 -0.00001 0.00005 0.00005 2.06831 R5 2.93069 0.00006 0.00028 0.00040 0.00068 2.93137 R6 2.07989 -0.00011 -0.00001 -0.00065 -0.00065 2.07924 R7 2.06507 0.00022 -0.00009 0.00089 0.00080 2.06587 R8 2.88735 -0.00015 0.00002 -0.00022 -0.00019 2.88715 R9 2.88427 0.00004 -0.00003 0.00065 0.00062 2.88489 R10 3.56318 -0.00015 0.00028 -0.00329 -0.00302 3.56017 R11 2.07566 0.00006 -0.00002 0.00005 0.00002 2.07568 R12 2.06248 0.00003 -0.00001 0.00019 0.00018 2.06266 R13 2.06652 0.00003 -0.00001 0.00015 0.00013 2.06665 R14 2.06796 -0.00002 0.00000 -0.00001 -0.00001 2.06794 R15 2.07444 0.00004 -0.00000 0.00007 0.00007 2.07451 R16 2.06665 -0.00001 0.00000 0.00001 0.00001 2.06666 A1 1.91380 -0.00001 -0.00007 0.00012 0.00005 1.91385 A2 1.95363 0.00005 0.00012 -0.00020 -0.00008 1.95355 A3 1.95448 -0.00011 0.00006 -0.00034 -0.00028 1.95420 A4 1.87436 0.00001 -0.00008 0.00047 0.00040 1.87476 A5 1.87705 0.00004 -0.00001 -0.00001 -0.00002 1.87703 A6 1.88720 0.00002 -0.00004 0.00000 -0.00004 1.88717 A7 2.04300 0.00011 0.00009 0.00022 0.00030 2.04330 A8 1.87320 0.00181 0.00167 0.00092 0.00259 1.87579 A9 1.93243 -0.00177 -0.00183 -0.00075 -0.00258 1.92985 A10 1.85565 0.00004 -0.00007 0.00229 0.00221 1.85786 A11 1.90061 -0.00003 0.00033 -0.00203 -0.00171 1.89890 A12 1.84735 -0.00005 -0.00009 -0.00052 -0.00058 1.84677 A13 2.00591 0.00043 0.00091 -0.00251 -0.00162 2.00429 A14 1.94307 0.00028 0.00015 -0.00021 -0.00006 1.94300 A15 1.86171 0.00008 0.00001 0.00176 0.00176 1.86347 A16 1.96152 -0.00202 -0.00200 -0.00026 -0.00225 1.95927 A17 1.82351 0.00162 0.00123 0.00171 0.00292 1.82644 A18 1.85438 -0.00021 -0.00017 -0.00000 -0.00016 1.85422 A19 1.91694 -0.00003 0.00009 -0.00059 -0.00051 1.91643 A20 1.94987 -0.00002 -0.00000 0.00012 0.00011 1.94998 A21 1.92597 -0.00002 -0.00006 0.00020 0.00014 1.92612 A22 1.89137 0.00002 -0.00000 0.00005 0.00005 1.89142 A23 1.88539 0.00003 -0.00003 0.00024 0.00021 1.88559 A24 1.89276 0.00002 0.00001 -0.00000 0.00000 1.89277 A25 1.93860 0.00001 -0.00002 0.00023 0.00020 1.93880 A26 1.90581 -0.00004 -0.00001 -0.00018 -0.00019 1.90562 A27 1.94204 0.00005 0.00002 0.00018 0.00019 1.94223 A28 1.88947 -0.00001 0.00000 -0.00019 -0.00019 1.88928 A29 1.89389 -0.00001 0.00000 0.00008 0.00008 1.89397 A30 1.89274 -0.00001 0.00002 -0.00013 -0.00011 1.89264 D1 3.13691 0.00100 -0.00021 0.00499 0.00478 -3.14149 D2 1.05416 -0.00050 -0.00142 0.00118 -0.00025 1.05391 D3 -0.95428 -0.00054 -0.00134 0.00167 0.00033 -0.95395 D4 -1.06798 0.00104 -0.00027 0.00554 0.00526 -1.06272 D5 3.13245 -0.00046 -0.00149 0.00172 0.00023 3.13268 D6 1.12401 -0.00050 -0.00141 0.00221 0.00081 1.12483 D7 1.05471 0.00102 -0.00019 0.00515 0.00496 1.05967 D8 -1.02804 -0.00048 -0.00140 0.00133 -0.00008 -1.02812 D9 -3.03648 -0.00051 -0.00132 0.00182 0.00051 -3.03597 D10 -0.34907 -0.00457 -0.00000 0.00000 -0.00000 -0.34907 D11 -2.60449 -0.00234 0.00187 0.00278 0.00466 -2.59983 D12 1.66289 -0.00228 0.00199 0.00188 0.00386 1.66676 D13 1.74302 -0.00213 0.00214 0.00307 0.00521 1.74823 D14 -0.51240 0.00009 0.00402 0.00585 0.00987 -0.50253 D15 -2.52820 0.00015 0.00414 0.00494 0.00907 -2.51913 D16 -2.55681 -0.00218 0.00217 0.00267 0.00483 -2.55198 D17 1.47095 0.00004 0.00404 0.00545 0.00949 1.48045 D18 -0.54485 0.00010 0.00416 0.00454 0.00870 -0.53615 D19 -1.09096 0.00082 0.00013 0.00133 0.00146 -1.08950 D20 1.00833 0.00081 0.00018 0.00107 0.00126 1.00959 D21 3.11552 0.00082 0.00015 0.00128 0.00144 3.11695 D22 1.15531 -0.00027 -0.00069 -0.00147 -0.00215 1.15315 D23 -3.02858 -0.00028 -0.00063 -0.00173 -0.00236 -3.03094 D24 -0.92140 -0.00027 -0.00066 -0.00152 -0.00218 -0.92358 D25 -3.12484 -0.00055 -0.00111 -0.00062 -0.00174 -3.12658 D26 -1.02555 -0.00055 -0.00105 -0.00088 -0.00194 -1.02749 D27 1.08163 -0.00055 -0.00108 -0.00067 -0.00176 1.07987 D28 -0.90085 -0.00033 -0.00022 -0.00312 -0.00333 -0.90418 D29 1.18167 -0.00036 -0.00024 -0.00333 -0.00356 1.17810 D30 -3.01282 -0.00036 -0.00022 -0.00349 -0.00370 -3.01652 D31 3.10365 0.00059 0.00014 0.00078 0.00091 3.10456 D32 -1.09702 0.00056 0.00012 0.00056 0.00068 -1.09634 D33 0.99168 0.00055 0.00014 0.00040 0.00054 0.99222 D34 1.11946 -0.00022 -0.00022 -0.00113 -0.00135 1.11811 D35 -3.08121 -0.00024 -0.00024 -0.00134 -0.00159 -3.08279 D36 -0.99251 -0.00025 -0.00022 -0.00150 -0.00173 -0.99423 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.011153 0.001800 NO RMS Displacement 0.003480 0.001200 NO Predicted change in Energy=-4.935742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640602 0.457774 0.819523 2 6 0 0.305525 -0.731031 1.013657 3 6 0 1.450079 -0.561026 2.046792 4 6 0 1.793815 0.887224 2.391234 5 1 0 2.150717 1.408761 1.492840 6 1 0 0.928322 1.426210 2.780876 7 1 0 2.589160 0.921479 3.141078 8 1 0 -1.397491 0.207476 0.068020 9 1 0 -1.169273 0.715463 1.744390 10 1 0 -0.111076 1.349674 0.470165 11 1 0 0.787416 -0.931391 0.045014 12 1 0 -0.258554 -1.634938 1.258365 13 6 0 2.682590 -1.368698 1.647863 14 1 0 2.420484 -2.410956 1.441679 15 1 0 3.117503 -0.936979 0.737041 16 1 0 3.441053 -1.350601 2.435538 17 17 0 0.835482 -1.302785 3.665855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531700 0.000000 3 C 2.629656 1.551217 0.000000 4 C 2.929350 2.594508 1.527816 0.000000 5 H 3.024763 2.865843 2.162826 1.098404 0.000000 6 H 2.691895 2.857381 2.181792 1.091514 1.775834 7 H 4.004498 3.531529 2.166284 1.093624 1.773799 8 H 1.095576 2.162242 3.551730 4.005472 4.007864 9 H 1.096027 2.191198 2.929484 3.037729 3.400922 10 H 1.094502 2.190497 2.928094 2.744627 2.482955 11 H 2.137494 1.100287 2.140889 3.134477 3.071010 12 H 2.172093 1.093213 2.166641 3.443386 3.888916 13 C 3.881463 2.541510 1.526617 2.536081 2.832172 14 H 4.241101 2.734666 2.174876 3.488891 3.829573 15 H 4.009426 2.833046 2.153391 2.795751 2.647339 16 H 4.747803 3.498163 2.176816 2.779068 3.188687 17 Cl 3.657868 2.764400 1.883959 2.709095 3.715416 6 7 8 9 10 6 H 0.000000 7 H 1.772817 0.000000 8 H 3.775487 5.083981 0.000000 9 H 2.445275 4.014847 1.766451 0.000000 10 H 2.534875 3.822094 1.766692 1.773599 0.000000 11 H 3.614288 4.032992 2.464014 3.070609 2.488232 12 H 3.619025 4.264897 2.471555 2.567102 3.090456 13 C 3.488937 2.735568 4.650515 4.380627 4.071989 14 H 4.329415 3.744533 4.829084 4.769957 4.636267 15 H 3.815028 3.084219 4.705586 4.703379 3.965316 16 H 3.760818 2.527025 5.607517 5.099158 4.875633 17 Cl 2.870404 2.880647 4.495717 3.432841 4.259571 11 12 13 14 15 11 H 0.000000 12 H 1.749644 0.000000 13 C 2.520327 2.978745 0.000000 14 H 2.608965 2.795184 1.094309 0.000000 15 H 2.430687 3.486645 1.097783 1.776220 0.000000 16 H 3.596127 3.892772 1.093629 1.775857 1.777824 17 Cl 3.640155 2.665191 2.736502 2.947411 3.730869 16 17 16 H 0.000000 17 Cl 2.881834 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2254116 2.1159535 1.8258183 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.3982507167 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.000858 0.001531 0.000847 Rot= 1.000000 -0.000666 0.000087 -0.000242 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.366412045 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003059434 -0.001814833 0.003636590 2 6 0.005784973 0.002734689 -0.006907405 3 6 -0.006130855 -0.000988959 0.007050323 4 6 0.003356568 0.000058918 -0.003718131 5 1 -0.000004842 0.000001867 -0.000010954 6 1 0.000010670 0.000009266 -0.000000778 7 1 -0.000003939 0.000000665 -0.000002486 8 1 0.000011217 -0.000015499 0.000009349 9 1 -0.000001672 0.000002099 -0.000011386 10 1 0.000006796 -0.000003790 0.000007771 11 1 -0.000032136 0.000002912 -0.000019346 12 1 0.000023666 -0.000018424 0.000003248 13 6 0.000003414 -0.000008820 0.000021547 14 1 0.000004919 0.000008003 -0.000005639 15 1 -0.000007516 0.000004248 -0.000014939 16 1 -0.000002664 0.000004255 -0.000012182 17 17 0.000040835 0.000023403 -0.000025583 ------------------------------------------------------------------- Cartesian Forces: Max 0.007050323 RMS 0.002113958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004325462 RMS 0.000832470 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 69 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.29D-06 DEPred=-4.94D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.2810D+00 7.5828D-02 Trust test= 1.07D+00 RLast= 2.53D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00300 0.00356 0.00476 0.01325 0.03639 Eigenvalues --- 0.04386 0.04975 0.05169 0.05221 0.05342 Eigenvalues --- 0.05485 0.05663 0.07188 0.07605 0.07888 Eigenvalues --- 0.11325 0.12955 0.13209 0.13513 0.14005 Eigenvalues --- 0.14505 0.15052 0.15880 0.16319 0.16612 Eigenvalues --- 0.17696 0.18703 0.20037 0.23174 0.28375 Eigenvalues --- 0.29464 0.30746 0.33138 0.33453 0.33676 Eigenvalues --- 0.33999 0.34024 0.34105 0.34264 0.34350 Eigenvalues --- 0.34546 0.34679 0.35003 0.356981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.91829971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05310 -0.05310 Iteration 1 RMS(Cart)= 0.00052876 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89449 -0.00000 0.00000 -0.00001 -0.00001 2.89448 R2 2.07034 -0.00001 -0.00000 -0.00003 -0.00003 2.07031 R3 2.07119 -0.00001 -0.00000 -0.00002 -0.00002 2.07117 R4 2.06831 -0.00000 0.00000 -0.00000 0.00000 2.06831 R5 2.93137 0.00007 0.00004 0.00022 0.00026 2.93163 R6 2.07924 0.00000 -0.00003 0.00002 -0.00002 2.07923 R7 2.06587 0.00000 0.00004 -0.00002 0.00002 2.06589 R8 2.88715 -0.00002 -0.00001 -0.00002 -0.00003 2.88712 R9 2.88489 -0.00000 0.00003 0.00003 0.00007 2.88496 R10 3.56017 -0.00004 -0.00016 -0.00047 -0.00063 3.55954 R11 2.07568 0.00001 0.00000 0.00002 0.00002 2.07570 R12 2.06266 -0.00000 0.00001 -0.00000 0.00001 2.06267 R13 2.06665 -0.00000 0.00001 -0.00002 -0.00001 2.06664 R14 2.06794 -0.00001 -0.00000 -0.00002 -0.00002 2.06793 R15 2.07451 0.00001 0.00000 0.00002 0.00002 2.07453 R16 2.06666 -0.00001 0.00000 -0.00002 -0.00002 2.06664 A1 1.91385 -0.00003 0.00000 -0.00020 -0.00020 1.91365 A2 1.95355 0.00002 -0.00000 0.00019 0.00018 1.95373 A3 1.95420 -0.00001 -0.00001 -0.00006 -0.00008 1.95412 A4 1.87476 0.00000 0.00002 -0.00001 0.00001 1.87477 A5 1.87703 0.00002 -0.00000 0.00010 0.00010 1.87713 A6 1.88717 -0.00000 -0.00000 -0.00002 -0.00002 1.88715 A7 2.04330 0.00006 0.00002 0.00027 0.00029 2.04359 A8 1.87579 0.00171 0.00014 -0.00036 -0.00023 1.87556 A9 1.92985 -0.00168 -0.00014 0.00023 0.00010 1.92994 A10 1.85786 -0.00002 0.00012 0.00006 0.00018 1.85804 A11 1.89890 0.00005 -0.00009 -0.00015 -0.00024 1.89866 A12 1.84677 -0.00003 -0.00003 -0.00011 -0.00014 1.84662 A13 2.00429 0.00060 -0.00009 -0.00003 -0.00012 2.00417 A14 1.94300 0.00006 -0.00000 -0.00030 -0.00030 1.94270 A15 1.86347 0.00006 0.00009 0.00037 0.00046 1.86393 A16 1.95927 -0.00187 -0.00012 -0.00011 -0.00022 1.95905 A17 1.82644 0.00138 0.00016 0.00003 0.00018 1.82662 A18 1.85422 -0.00008 -0.00001 0.00011 0.00010 1.85433 A19 1.91643 -0.00001 -0.00003 -0.00005 -0.00007 1.91636 A20 1.94998 0.00002 0.00001 0.00012 0.00012 1.95010 A21 1.92612 -0.00000 0.00001 0.00003 0.00004 1.92615 A22 1.89142 -0.00001 0.00000 -0.00008 -0.00008 1.89133 A23 1.88559 0.00001 0.00001 0.00002 0.00003 1.88562 A24 1.89277 -0.00001 0.00000 -0.00004 -0.00004 1.89272 A25 1.93880 0.00001 0.00001 0.00004 0.00005 1.93885 A26 1.90562 -0.00002 -0.00001 -0.00009 -0.00010 1.90552 A27 1.94223 0.00001 0.00001 0.00005 0.00006 1.94229 A28 1.88928 -0.00000 -0.00001 -0.00005 -0.00006 1.88921 A29 1.89397 -0.00000 0.00000 0.00003 0.00003 1.89400 A30 1.89264 0.00000 -0.00001 0.00003 0.00002 1.89266 D1 -3.14149 0.00090 0.00025 -0.00078 -0.00053 3.14116 D2 1.05391 -0.00043 -0.00001 -0.00077 -0.00078 1.05313 D3 -0.95395 -0.00048 0.00002 -0.00055 -0.00054 -0.95449 D4 -1.06272 0.00090 0.00028 -0.00081 -0.00053 -1.06324 D5 3.13268 -0.00043 0.00001 -0.00079 -0.00078 3.13190 D6 1.12483 -0.00048 0.00004 -0.00058 -0.00053 1.12429 D7 1.05967 0.00091 0.00026 -0.00074 -0.00048 1.05919 D8 -1.02812 -0.00043 -0.00000 -0.00072 -0.00073 -1.02884 D9 -3.03597 -0.00048 0.00003 -0.00051 -0.00048 -3.03646 D10 -0.34907 -0.00433 -0.00000 0.00000 0.00000 -0.34907 D11 -2.59983 -0.00227 0.00025 0.00044 0.00069 -2.59914 D12 1.66676 -0.00224 0.00021 0.00025 0.00046 1.66722 D13 1.74823 -0.00209 0.00028 -0.00025 0.00003 1.74826 D14 -0.50253 -0.00003 0.00052 0.00020 0.00072 -0.50181 D15 -2.51913 -0.00000 0.00048 0.00001 0.00049 -2.51863 D16 -2.55198 -0.00210 0.00026 -0.00041 -0.00015 -2.55213 D17 1.48045 -0.00005 0.00050 0.00003 0.00054 1.48098 D18 -0.53615 -0.00002 0.00046 -0.00015 0.00031 -0.53584 D19 -1.08950 0.00080 0.00008 0.00056 0.00064 -1.08886 D20 1.00959 0.00080 0.00007 0.00050 0.00057 1.01016 D21 3.11695 0.00080 0.00008 0.00055 0.00062 3.11757 D22 1.15315 -0.00030 -0.00011 0.00002 -0.00010 1.15305 D23 -3.03094 -0.00030 -0.00013 -0.00004 -0.00017 -3.03111 D24 -0.92358 -0.00030 -0.00012 0.00000 -0.00011 -0.92370 D25 -3.12658 -0.00049 -0.00009 0.00011 0.00002 -3.12656 D26 -1.02749 -0.00050 -0.00010 0.00005 -0.00005 -1.02755 D27 1.07987 -0.00049 -0.00009 0.00009 0.00000 1.07987 D28 -0.90418 -0.00026 -0.00018 -0.00061 -0.00079 -0.90496 D29 1.17810 -0.00027 -0.00019 -0.00071 -0.00090 1.17720 D30 -3.01652 -0.00027 -0.00020 -0.00071 -0.00090 -3.01742 D31 3.10456 0.00047 0.00005 -0.00022 -0.00017 3.10439 D32 -1.09634 0.00046 0.00004 -0.00032 -0.00029 -1.09663 D33 0.99222 0.00046 0.00003 -0.00032 -0.00029 0.99193 D34 1.11811 -0.00020 -0.00007 -0.00026 -0.00034 1.11778 D35 -3.08279 -0.00021 -0.00008 -0.00037 -0.00045 -3.08324 D36 -0.99423 -0.00021 -0.00009 -0.00036 -0.00045 -0.99468 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-9.917968D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.096 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5512 -DE/DX = 0.0001 ! ! R6 R(2,11) 1.1003 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0932 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5278 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5266 -DE/DX = 0.0 ! ! R10 R(3,17) 1.884 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0984 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0915 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0978 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.6555 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9301 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9672 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4156 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5456 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1268 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0725 -DE/DX = 0.0001 ! ! A8 A(1,2,11) 107.4747 -DE/DX = 0.0017 ! ! A9 A(1,2,12) 110.572 -DE/DX = -0.0017 ! ! A10 A(3,2,11) 106.4474 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.7989 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.812 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8373 -DE/DX = 0.0006 ! ! A14 A(2,3,13) 111.326 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 106.7691 -DE/DX = 0.0001 ! ! A16 A(4,3,13) 112.2581 -DE/DX = -0.0019 ! ! A17 A(4,3,17) 104.6472 -DE/DX = 0.0014 ! ! A18 A(13,3,17) 106.2392 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.8034 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7256 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.3584 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3702 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0364 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4475 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0852 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.1839 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.2817 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2475 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5164 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.44 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0058 -DE/DX = 0.0009 ! ! D2 D(8,1,2,11) 60.3844 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -54.6573 -DE/DX = -0.0005 ! ! D4 D(9,1,2,3) -60.8891 -DE/DX = 0.0009 ! ! D5 D(9,1,2,11) 179.4894 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 64.4478 -DE/DX = -0.0005 ! ! D7 D(10,1,2,3) 60.7146 -DE/DX = 0.0009 ! ! D8 D(10,1,2,11) -58.9068 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -173.9485 -DE/DX = -0.0005 ! ! D10 D(1,2,3,4) -20.0003 -DE/DX = -0.0043 ! ! D11 D(1,2,3,13) -148.9595 -DE/DX = -0.0023 ! ! D12 D(1,2,3,17) 95.4982 -DE/DX = -0.0022 ! ! D13 D(11,2,3,4) 100.1662 -DE/DX = -0.0021 ! ! D14 D(11,2,3,13) -28.7931 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -144.3354 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -146.2175 -DE/DX = -0.0021 ! ! D17 D(12,2,3,13) 84.8233 -DE/DX = -0.0001 ! ! D18 D(12,2,3,17) -30.7191 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.4237 -DE/DX = 0.0008 ! ! D20 D(2,3,4,6) 57.8453 -DE/DX = 0.0008 ! ! D21 D(2,3,4,7) 178.5882 -DE/DX = 0.0008 ! ! D22 D(13,3,4,5) 66.0707 -DE/DX = -0.0003 ! ! D23 D(13,3,4,6) -173.6602 -DE/DX = -0.0003 ! ! D24 D(13,3,4,7) -52.9173 -DE/DX = -0.0003 ! ! D25 D(17,3,4,5) -179.1401 -DE/DX = -0.0005 ! ! D26 D(17,3,4,6) -58.871 -DE/DX = -0.0005 ! ! D27 D(17,3,4,7) 61.8719 -DE/DX = -0.0005 ! ! D28 D(2,3,13,14) -51.8055 -DE/DX = -0.0003 ! ! D29 D(2,3,13,15) 67.5004 -DE/DX = -0.0003 ! ! D30 D(2,3,13,16) -172.8337 -DE/DX = -0.0003 ! ! D31 D(4,3,13,14) 177.8783 -DE/DX = 0.0005 ! ! D32 D(4,3,13,15) -62.8158 -DE/DX = 0.0005 ! ! D33 D(4,3,13,16) 56.85 -DE/DX = 0.0005 ! ! D34 D(17,3,13,14) 64.0631 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -176.631 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -56.9652 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01189058 RMS(Int)= 0.00789303 Iteration 2 RMS(Cart)= 0.00008626 RMS(Int)= 0.00789286 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00789286 Iteration 1 RMS(Cart)= 0.00798858 RMS(Int)= 0.00529534 Iteration 2 RMS(Cart)= 0.00536854 RMS(Int)= 0.00584915 Iteration 3 RMS(Cart)= 0.00360680 RMS(Int)= 0.00673044 Iteration 4 RMS(Cart)= 0.00242280 RMS(Int)= 0.00747476 Iteration 5 RMS(Cart)= 0.00162731 RMS(Int)= 0.00802387 Iteration 6 RMS(Cart)= 0.00109294 RMS(Int)= 0.00841032 Iteration 7 RMS(Cart)= 0.00073401 RMS(Int)= 0.00867670 Iteration 8 RMS(Cart)= 0.00049295 RMS(Int)= 0.00885838 Iteration 9 RMS(Cart)= 0.00033105 RMS(Int)= 0.00898157 Iteration 10 RMS(Cart)= 0.00022232 RMS(Int)= 0.00906480 Iteration 11 RMS(Cart)= 0.00014930 RMS(Int)= 0.00912093 Iteration 12 RMS(Cart)= 0.00010026 RMS(Int)= 0.00915871 Iteration 13 RMS(Cart)= 0.00006733 RMS(Int)= 0.00918413 Iteration 14 RMS(Cart)= 0.00004522 RMS(Int)= 0.00920122 Iteration 15 RMS(Cart)= 0.00003036 RMS(Int)= 0.00921271 Iteration 16 RMS(Cart)= 0.00002039 RMS(Int)= 0.00922042 Iteration 17 RMS(Cart)= 0.00001369 RMS(Int)= 0.00922561 Iteration 18 RMS(Cart)= 0.00000920 RMS(Int)= 0.00922909 Iteration 19 RMS(Cart)= 0.00000618 RMS(Int)= 0.00923143 Iteration 20 RMS(Cart)= 0.00000415 RMS(Int)= 0.00923300 Iteration 21 RMS(Cart)= 0.00000279 RMS(Int)= 0.00923406 Iteration 22 RMS(Cart)= 0.00000187 RMS(Int)= 0.00923476 Iteration 23 RMS(Cart)= 0.00000126 RMS(Int)= 0.00923524 Iteration 24 RMS(Cart)= 0.00000084 RMS(Int)= 0.00923556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612612 0.467981 0.805590 2 6 0 0.299032 -0.741181 1.036190 3 6 0 1.462081 -0.565546 2.047744 4 6 0 1.761474 0.888550 2.408773 5 1 0 2.093924 1.433106 1.514599 6 1 0 0.882176 1.394108 2.812245 7 1 0 2.561417 0.938885 3.152809 8 1 0 -1.375150 0.217375 0.059942 9 1 0 -1.135189 0.767493 1.721352 10 1 0 -0.057312 1.333959 0.431648 11 1 0 0.762826 -0.948458 0.060188 12 1 0 -0.260026 -1.643204 1.298823 13 6 0 2.685696 -1.376459 1.628343 14 1 0 2.417770 -2.418368 1.427995 15 1 0 3.105484 -0.946764 0.709475 16 1 0 3.457900 -1.359088 2.402571 17 17 0 0.875657 -1.296734 3.681641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531778 0.000000 3 C 2.629729 1.551377 0.000000 4 C 2.895403 2.584327 1.527866 0.000000 5 H 2.959645 2.859727 2.162887 1.098459 0.000000 6 H 2.668102 2.837937 2.181971 1.091579 1.775876 7 H 3.975631 3.524355 2.166338 1.093632 1.773847 8 H 1.095563 2.162123 3.551647 3.975663 3.953290 9 H 1.096091 2.191468 2.937572 2.979574 3.303476 10 H 1.094581 2.190584 2.920349 2.723123 2.410483 11 H 2.110392 1.100296 2.141485 3.144479 3.091760 12 H 2.196520 1.093237 2.165151 3.424651 3.879604 13 C 3.867521 2.539762 1.526667 2.567785 2.873463 14 H 4.231030 2.730480 2.174943 3.511175 3.866035 15 H 3.979318 2.832875 2.153384 2.839428 2.708369 16 H 4.738945 3.496749 2.176903 2.815986 3.231915 17 Cl 3.687931 2.763973 1.883653 2.679614 3.692191 6 7 8 9 10 6 H 0.000000 7 H 1.772868 0.000000 8 H 3.749052 5.057960 0.000000 9 H 2.377489 3.967787 1.766492 0.000000 10 H 2.559980 3.797175 1.766811 1.773708 0.000000 11 H 3.616031 4.044910 2.435182 3.050642 2.453576 12 H 3.580550 4.250293 2.498016 2.599211 3.107505 13 C 3.511460 2.774934 4.635802 4.382276 4.037641 14 H 4.336954 3.777137 4.817152 4.781138 4.604204 15 H 3.852846 3.133937 4.674740 4.684642 3.909241 16 H 3.792397 2.578220 5.597457 5.107139 4.847036 17 Cl 2.827813 2.849463 4.524971 3.485293 4.284091 11 12 13 14 15 11 H 0.000000 12 H 1.750177 0.000000 13 C 2.517881 2.976075 0.000000 14 H 2.601994 2.790727 1.094302 0.000000 15 H 2.430971 3.486978 1.097806 1.776186 0.000000 16 H 3.594273 3.888696 1.093631 1.775878 1.777859 17 Cl 3.639911 2.662262 2.738363 2.952134 3.732074 16 17 16 H 0.000000 17 Cl 2.882341 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2686415 2.0952005 1.8290264 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.5985830109 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.51D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004451 -0.012224 0.018718 Rot= 0.999994 0.001101 -0.002906 -0.001167 Ang= 0.38 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364727313 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006046886 -0.002893340 0.006380581 2 6 0.008746643 0.003614258 -0.011278107 3 6 -0.010701006 -0.000314863 0.009290280 4 6 0.008221753 0.000180006 -0.006159653 5 1 0.000358251 0.000462762 0.000166284 6 1 0.000264911 -0.000701418 -0.000258022 7 1 0.000115128 0.000158462 -0.000039610 8 1 -0.000018717 -0.000068260 0.000032040 9 1 -0.000525202 0.000486238 -0.000358180 10 1 0.000147014 -0.000569311 0.000105044 11 1 0.001332187 -0.002505920 0.000604006 12 1 -0.002106897 0.001702035 -0.000277443 13 6 0.000949317 0.003083355 0.000949734 14 1 -0.000432655 0.000326807 0.000134210 15 1 0.000037602 0.000009432 -0.000054518 16 1 0.000169204 -0.000004608 -0.000018797 17 17 -0.000510647 -0.002965634 0.000782153 ------------------------------------------------------------------- Cartesian Forces: Max 0.011278107 RMS 0.003564803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008386057 RMS 0.001945273 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 70 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00300 0.00356 0.00476 0.01331 0.03603 Eigenvalues --- 0.04403 0.04978 0.05169 0.05221 0.05344 Eigenvalues --- 0.05483 0.05664 0.07224 0.07586 0.07886 Eigenvalues --- 0.11301 0.12957 0.13213 0.13479 0.14003 Eigenvalues --- 0.14513 0.15052 0.15877 0.16316 0.16622 Eigenvalues --- 0.17699 0.18720 0.20036 0.23091 0.28370 Eigenvalues --- 0.29459 0.30735 0.33148 0.33455 0.33676 Eigenvalues --- 0.34000 0.34023 0.34105 0.34265 0.34351 Eigenvalues --- 0.34546 0.34679 0.35005 0.356961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07648193D-03 EMin= 2.99512328D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03158079 RMS(Int)= 0.00053634 Iteration 2 RMS(Cart)= 0.00064280 RMS(Int)= 0.00012564 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012564 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00001062 Iteration 4 RMS(Cart)= 0.00000378 RMS(Int)= 0.00001179 Iteration 5 RMS(Cart)= 0.00000253 RMS(Int)= 0.00001266 Iteration 6 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001326 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001368 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89464 0.00050 0.00000 0.00071 0.00071 2.89535 R2 2.07031 0.00001 0.00000 -0.00016 -0.00016 2.07016 R3 2.07131 0.00008 0.00000 -0.00044 -0.00044 2.07088 R4 2.06846 -0.00041 0.00000 -0.00002 -0.00002 2.06844 R5 2.93168 0.00201 0.00000 0.00727 0.00727 2.93895 R6 2.07926 0.00050 0.00000 -0.00066 -0.00066 2.07859 R7 2.06592 -0.00039 0.00000 -0.00084 -0.00084 2.06508 R8 2.88725 0.00036 0.00000 0.00010 0.00010 2.88735 R9 2.88498 -0.00151 0.00000 0.00016 0.00016 2.88514 R10 3.55959 0.00199 0.00000 -0.00115 -0.00115 3.55844 R11 2.07579 0.00020 0.00000 -0.00034 -0.00034 2.07544 R12 2.06278 -0.00063 0.00000 -0.00000 -0.00000 2.06278 R13 2.06666 0.00006 0.00000 -0.00022 -0.00022 2.06645 R14 2.06793 -0.00023 0.00000 -0.00011 -0.00011 2.06782 R15 2.07455 0.00006 0.00000 0.00019 0.00019 2.07474 R16 2.06666 0.00011 0.00000 -0.00011 -0.00011 2.06655 A1 1.91361 -0.00020 0.00000 -0.00273 -0.00273 1.91087 A2 1.95376 0.00130 0.00000 0.00377 0.00377 1.95753 A3 1.95414 -0.00082 0.00000 0.00006 0.00006 1.95419 A4 1.87476 -0.00045 0.00000 -0.00087 -0.00087 1.87389 A5 1.87713 0.00028 0.00000 0.00051 0.00051 1.87763 A6 1.88716 -0.00014 0.00000 -0.00086 -0.00086 1.88629 A7 2.04314 0.00222 0.00000 0.00413 0.00389 2.04703 A8 1.84008 0.00394 0.00000 0.02972 0.02967 1.86974 A9 1.96398 -0.00521 0.00000 -0.03407 -0.03395 1.93003 A10 1.85845 -0.00205 0.00000 0.00171 0.00139 1.85984 A11 1.89668 0.00114 0.00000 0.00401 0.00379 1.90046 A12 1.84753 0.00001 0.00000 -0.00316 -0.00288 1.84465 A13 1.99185 0.00417 0.00000 0.01486 0.01444 2.00629 A14 1.94079 0.00153 0.00000 0.00120 0.00117 1.94196 A15 1.86319 -0.00180 0.00000 0.00476 0.00443 1.86762 A16 1.99696 -0.00763 0.00000 -0.03955 -0.03939 1.95757 A17 1.79822 0.00396 0.00000 0.02564 0.02539 1.82361 A18 1.85629 0.00003 0.00000 -0.00285 -0.00258 1.85371 A19 1.91640 0.00085 0.00000 0.00090 0.00090 1.91730 A20 1.95010 -0.00084 0.00000 0.00070 0.00070 1.95080 A21 1.92612 0.00019 0.00000 -0.00062 -0.00062 1.92550 A22 1.89133 0.00005 0.00000 -0.00049 -0.00049 1.89084 A23 1.88559 -0.00047 0.00000 -0.00040 -0.00040 1.88519 A24 1.89275 0.00021 0.00000 -0.00015 -0.00015 1.89261 A25 1.93884 -0.00080 0.00000 -0.00002 -0.00002 1.93882 A26 1.90553 0.00012 0.00000 -0.00107 -0.00107 1.90446 A27 1.94229 0.00031 0.00000 0.00079 0.00079 1.94308 A28 1.88920 0.00025 0.00000 -0.00057 -0.00057 1.88863 A29 1.89401 0.00024 0.00000 0.00043 0.00043 1.89444 A30 1.89266 -0.00010 0.00000 0.00043 0.00043 1.89308 D1 3.12302 0.00080 0.00000 -0.00088 -0.00089 3.12214 D2 1.06124 -0.00077 0.00000 -0.02708 -0.02724 1.03400 D3 -0.94446 -0.00050 0.00000 -0.02379 -0.02362 -0.96807 D4 -1.08141 0.00093 0.00000 -0.00139 -0.00139 -1.08281 D5 3.13999 -0.00064 0.00000 -0.02759 -0.02775 3.11224 D6 1.13429 -0.00038 0.00000 -0.02429 -0.02412 1.11017 D7 1.04107 0.00110 0.00000 0.00026 0.00025 1.04132 D8 -1.02071 -0.00047 0.00000 -0.02594 -0.02610 -1.04682 D9 -3.02641 -0.00020 0.00000 -0.02265 -0.02248 -3.04889 D10 -0.26180 -0.00839 0.00000 0.00000 0.00000 -0.26180 D11 -2.55277 -0.00274 0.00000 0.04168 0.04180 -2.51097 D12 1.71268 -0.00254 0.00000 0.04172 0.04171 1.75438 D13 1.79004 -0.00353 0.00000 0.04158 0.04154 1.83157 D14 -0.50093 0.00212 0.00000 0.08326 0.08334 -0.41759 D15 -2.51867 0.00232 0.00000 0.08330 0.08324 -2.43542 D16 -2.51004 -0.00400 0.00000 0.04067 0.04069 -2.46935 D17 1.48218 0.00165 0.00000 0.08235 0.08249 1.56467 D18 -0.53556 0.00185 0.00000 0.08239 0.08240 -0.45316 D19 -1.10428 0.00106 0.00000 0.00782 0.00794 -1.09635 D20 0.99476 0.00115 0.00000 0.00827 0.00839 1.00315 D21 3.10219 0.00099 0.00000 0.00813 0.00825 3.11044 D22 1.15899 -0.00002 0.00000 -0.01405 -0.01394 1.14505 D23 -3.02515 0.00007 0.00000 -0.01360 -0.01349 -3.03864 D24 -0.91772 -0.00010 0.00000 -0.01374 -0.01363 -0.93135 D25 -3.11716 -0.00113 0.00000 -0.02032 -0.02055 -3.13770 D26 -1.01812 -0.00104 0.00000 -0.01987 -0.02010 -1.03821 D27 1.08931 -0.00121 0.00000 -0.02001 -0.02024 1.06908 D28 -0.89986 0.00061 0.00000 -0.01088 -0.01072 -0.91059 D29 1.18229 0.00049 0.00000 -0.01228 -0.01213 1.17016 D30 -3.01232 0.00063 0.00000 -0.01196 -0.01180 -3.02413 D31 3.09498 0.00018 0.00000 0.00282 0.00276 3.09775 D32 -1.10604 0.00007 0.00000 0.00142 0.00136 -1.10468 D33 0.98253 0.00021 0.00000 0.00174 0.00169 0.98421 D34 1.12213 -0.00073 0.00000 -0.00623 -0.00633 1.11580 D35 -3.07890 -0.00084 0.00000 -0.00764 -0.00774 -3.08663 D36 -0.99033 -0.00070 0.00000 -0.00731 -0.00741 -0.99774 Item Value Threshold Converged? Maximum Force 0.003975 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.115823 0.001800 NO RMS Displacement 0.031524 0.001200 NO Predicted change in Energy=-5.615263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615681 0.468045 0.788123 2 6 0 0.285788 -0.744855 1.040562 3 6 0 1.447747 -0.569840 2.059359 4 6 0 1.775853 0.878107 2.420365 5 1 0 2.116440 1.417429 1.526303 6 1 0 0.907969 1.400684 2.826848 7 1 0 2.578671 0.912035 3.162060 8 1 0 -1.373192 0.210863 0.039718 9 1 0 -1.145047 0.785199 1.693714 10 1 0 -0.051676 1.325067 0.406678 11 1 0 0.749276 -1.009749 0.078851 12 1 0 -0.310889 -1.613338 1.330237 13 6 0 2.686401 -1.350175 1.626026 14 1 0 2.439417 -2.394971 1.414431 15 1 0 3.091964 -0.901167 0.709890 16 1 0 3.461940 -1.325330 2.396624 17 17 0 0.880168 -1.342347 3.680142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532155 0.000000 3 C 2.636471 1.555226 0.000000 4 C 2.924346 2.599646 1.527917 0.000000 5 H 2.985083 2.874492 2.163455 1.098278 0.000000 6 H 2.710669 2.860291 2.182514 1.091576 1.775416 7 H 4.004571 3.536008 2.165847 1.093517 1.773353 8 H 1.095480 2.160393 3.556141 4.003646 3.980360 9 H 1.095861 2.194302 2.948289 3.011364 3.326416 10 H 1.094572 2.190951 2.927507 2.755825 2.441888 11 H 2.133084 1.099944 2.145645 3.178136 3.139338 12 H 2.172312 1.092793 2.171015 3.427852 3.887919 13 C 3.861574 2.544037 1.526749 2.534820 2.827443 14 H 4.233526 2.738755 2.174958 3.487873 3.827691 15 H 3.953162 2.829912 2.152741 2.797086 2.644629 16 H 4.736081 3.501971 2.177496 2.774633 3.176564 17 Cl 3.725434 2.770861 1.883043 2.705496 3.712648 6 7 8 9 10 6 H 0.000000 7 H 1.772679 0.000000 8 H 3.793081 5.085065 0.000000 9 H 2.424395 4.004773 1.765677 0.000000 10 H 2.604584 3.831638 1.767064 1.772958 0.000000 11 H 3.658805 4.067692 2.448733 3.068889 2.490052 12 H 3.579076 4.252369 2.474194 2.565329 3.091015 13 C 3.488842 2.736531 4.629633 4.386844 4.017561 14 H 4.329809 3.742978 4.818318 4.799986 4.589095 15 H 3.814429 3.092622 4.650092 4.665191 3.864005 16 H 3.760188 2.524254 5.594050 5.115931 4.830113 17 Cl 2.872821 2.869766 4.554425 3.545962 4.324234 11 12 13 14 15 11 H 0.000000 12 H 1.747637 0.000000 13 C 2.502417 3.023324 0.000000 14 H 2.561092 2.860458 1.094244 0.000000 15 H 2.428618 3.531491 1.097905 1.775851 0.000000 16 H 3.581928 3.931204 1.093572 1.776059 1.778165 17 Cl 3.618985 2.648416 2.735312 2.944948 3.729488 16 17 16 H 0.000000 17 Cl 2.883271 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2762055 2.0744317 1.8115834 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0170701080 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.54D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001030 0.009511 0.007981 Rot= 0.999987 -0.004799 0.000612 -0.001838 Ang= -0.59 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.365293731 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002978158 -0.001477926 0.003929710 2 6 0.006064414 0.002230776 -0.007011375 3 6 -0.006081731 -0.000811460 0.006634035 4 6 0.003243443 0.000370491 -0.003918814 5 1 0.000021862 -0.000010218 0.000029972 6 1 -0.000077408 -0.000042805 0.000007632 7 1 0.000014285 -0.000009548 0.000033904 8 1 -0.000056153 0.000071867 -0.000066482 9 1 0.000024498 -0.000010385 0.000084316 10 1 -0.000045489 -0.000010155 -0.000041240 11 1 0.000166111 -0.000250749 0.000166073 12 1 -0.000247918 0.000140909 0.000138929 13 6 0.000021234 0.000123731 -0.000100315 14 1 -0.000011758 -0.000020751 0.000030857 15 1 0.000036206 -0.000020538 0.000037446 16 1 0.000036993 0.000008924 0.000027253 17 17 -0.000130432 -0.000282163 0.000018100 ------------------------------------------------------------------- Cartesian Forces: Max 0.007011375 RMS 0.002102582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327176 RMS 0.000839675 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 70 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.66D-04 DEPred=-5.62D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.2810D+00 6.3876D-01 Trust test= 1.01D+00 RLast= 2.13D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00358 0.00476 0.01294 0.03627 Eigenvalues --- 0.04389 0.04973 0.05162 0.05220 0.05341 Eigenvalues --- 0.05485 0.05665 0.07212 0.07608 0.07898 Eigenvalues --- 0.11166 0.12932 0.13199 0.13419 0.14008 Eigenvalues --- 0.14511 0.15053 0.15942 0.16335 0.16595 Eigenvalues --- 0.17707 0.18535 0.19987 0.23173 0.28410 Eigenvalues --- 0.29530 0.30810 0.33337 0.33453 0.33677 Eigenvalues --- 0.33995 0.34025 0.34107 0.34267 0.34360 Eigenvalues --- 0.34549 0.34678 0.35027 0.360351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.27907246D-06 EMin= 3.01428745D-03 Quartic linear search produced a step of 0.06781. Iteration 1 RMS(Cart)= 0.00374383 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000980 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89535 0.00003 0.00005 0.00005 0.00010 2.89545 R2 2.07016 0.00007 -0.00001 0.00020 0.00019 2.07035 R3 2.07088 0.00005 -0.00003 0.00009 0.00006 2.07094 R4 2.06844 -0.00002 -0.00000 -0.00001 -0.00001 2.06843 R5 2.93895 -0.00043 0.00049 -0.00107 -0.00057 2.93838 R6 2.07859 -0.00001 -0.00005 -0.00026 -0.00030 2.07829 R7 2.06508 0.00006 -0.00006 0.00030 0.00024 2.06532 R8 2.88735 0.00007 0.00001 0.00028 0.00029 2.88763 R9 2.88514 0.00002 0.00001 0.00027 0.00028 2.88542 R10 3.55844 0.00017 -0.00008 0.00025 0.00017 3.55860 R11 2.07544 -0.00002 -0.00002 -0.00017 -0.00019 2.07525 R12 2.06278 0.00004 -0.00000 0.00013 0.00013 2.06291 R13 2.06645 0.00003 -0.00001 0.00011 0.00009 2.06654 R14 2.06782 0.00002 -0.00001 0.00006 0.00005 2.06788 R15 2.07474 -0.00003 0.00001 -0.00009 -0.00008 2.07466 R16 2.06655 0.00005 -0.00001 0.00015 0.00014 2.06669 A1 1.91087 0.00013 -0.00019 0.00121 0.00102 1.91190 A2 1.95753 -0.00011 0.00026 -0.00192 -0.00166 1.95587 A3 1.95419 0.00004 0.00000 0.00105 0.00106 1.95525 A4 1.87389 0.00001 -0.00006 0.00015 0.00010 1.87398 A5 1.87763 -0.00009 0.00003 -0.00069 -0.00066 1.87697 A6 1.88629 0.00002 -0.00006 0.00019 0.00013 1.88642 A7 2.04703 -0.00036 0.00026 -0.00197 -0.00173 2.04530 A8 1.86974 0.00207 0.00201 0.00318 0.00520 1.87494 A9 1.93003 -0.00172 -0.00230 -0.00185 -0.00415 1.92588 A10 1.85984 -0.00009 0.00009 0.00084 0.00091 1.86075 A11 1.90046 0.00030 0.00026 -0.00052 -0.00029 1.90017 A12 1.84465 -0.00006 -0.00020 0.00081 0.00064 1.84530 A13 2.00629 0.00042 0.00098 -0.00132 -0.00037 2.00593 A14 1.94196 0.00032 0.00008 0.00057 0.00064 1.94261 A15 1.86762 -0.00013 0.00030 -0.00075 -0.00047 1.86715 A16 1.95757 -0.00191 -0.00267 0.00088 -0.00178 1.95578 A17 1.82361 0.00158 0.00172 0.00074 0.00244 1.82606 A18 1.85371 -0.00014 -0.00017 -0.00012 -0.00028 1.85344 A19 1.91730 0.00004 0.00006 -0.00019 -0.00013 1.91717 A20 1.95080 -0.00011 0.00005 -0.00035 -0.00031 1.95050 A21 1.92550 -0.00000 -0.00004 -0.00004 -0.00009 1.92541 A22 1.89084 0.00004 -0.00003 0.00045 0.00042 1.89126 A23 1.88519 -0.00001 -0.00003 0.00018 0.00015 1.88534 A24 1.89261 0.00004 -0.00001 -0.00001 -0.00002 1.89259 A25 1.93882 -0.00003 -0.00000 0.00000 -0.00000 1.93882 A26 1.90446 0.00007 -0.00007 0.00042 0.00035 1.90480 A27 1.94308 -0.00001 0.00005 -0.00021 -0.00016 1.94292 A28 1.88863 0.00000 -0.00004 0.00023 0.00019 1.88882 A29 1.89444 0.00000 0.00003 -0.00015 -0.00012 1.89432 A30 1.89308 -0.00003 0.00003 -0.00029 -0.00026 1.89282 D1 3.12214 0.00089 -0.00006 0.00606 0.00600 3.12814 D2 1.03400 -0.00035 -0.00185 0.00380 0.00194 1.03594 D3 -0.96807 -0.00054 -0.00160 0.00202 0.00043 -0.96764 D4 -1.08281 0.00092 -0.00009 0.00585 0.00575 -1.07706 D5 3.11224 -0.00032 -0.00188 0.00358 0.00169 3.11393 D6 1.11017 -0.00052 -0.00164 0.00180 0.00018 1.11035 D7 1.04132 0.00089 0.00002 0.00547 0.00548 1.04680 D8 -1.04682 -0.00035 -0.00177 0.00321 0.00142 -1.04540 D9 -3.04889 -0.00054 -0.00152 0.00142 -0.00009 -3.04897 D10 -0.26180 -0.00433 0.00000 0.00000 -0.00000 -0.26180 D11 -2.51097 -0.00230 0.00283 -0.00060 0.00224 -2.50873 D12 1.75438 -0.00222 0.00283 -0.00032 0.00251 1.75689 D13 1.83157 -0.00195 0.00282 0.00350 0.00632 1.83789 D14 -0.41759 0.00008 0.00565 0.00290 0.00856 -0.40903 D15 -2.43542 0.00016 0.00565 0.00318 0.00883 -2.42660 D16 -2.46935 -0.00192 0.00276 0.00462 0.00738 -2.46196 D17 1.56467 0.00010 0.00559 0.00402 0.00963 1.57430 D18 -0.45316 0.00018 0.00559 0.00430 0.00989 -0.44327 D19 -1.09635 0.00067 0.00054 -0.00258 -0.00203 -1.09838 D20 1.00315 0.00067 0.00057 -0.00237 -0.00179 1.00135 D21 3.11044 0.00065 0.00056 -0.00265 -0.00208 3.10835 D22 1.14505 -0.00026 -0.00095 -0.00214 -0.00308 1.14197 D23 -3.03864 -0.00025 -0.00091 -0.00193 -0.00284 -3.04148 D24 -0.93135 -0.00027 -0.00092 -0.00222 -0.00313 -0.93448 D25 -3.13770 -0.00043 -0.00139 -0.00145 -0.00286 -3.14057 D26 -1.03821 -0.00042 -0.00136 -0.00125 -0.00262 -1.04084 D27 1.06908 -0.00045 -0.00137 -0.00153 -0.00292 1.06616 D28 -0.91059 -0.00025 -0.00073 -0.00151 -0.00223 -0.91282 D29 1.17016 -0.00022 -0.00082 -0.00096 -0.00177 1.16840 D30 -3.02413 -0.00023 -0.00080 -0.00117 -0.00196 -3.02609 D31 3.09775 0.00052 0.00019 -0.00094 -0.00075 3.09699 D32 -1.10468 0.00055 0.00009 -0.00038 -0.00029 -1.10498 D33 0.98421 0.00055 0.00011 -0.00060 -0.00049 0.98372 D34 1.11580 -0.00033 -0.00043 -0.00218 -0.00262 1.11318 D35 -3.08663 -0.00030 -0.00052 -0.00162 -0.00215 -3.08879 D36 -0.99774 -0.00030 -0.00050 -0.00184 -0.00235 -1.00009 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.013724 0.001800 NO RMS Displacement 0.003746 0.001200 NO Predicted change in Energy=-6.193390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613796 0.468930 0.788026 2 6 0 0.285910 -0.745564 1.039406 3 6 0 1.446822 -0.570806 2.058977 4 6 0 1.774446 0.877397 2.420044 5 1 0 2.117640 1.415892 1.526604 6 1 0 0.905438 1.400199 2.824019 7 1 0 2.575223 0.911414 3.164011 8 1 0 -1.375728 0.212782 0.043617 9 1 0 -1.137785 0.788043 1.696091 10 1 0 -0.050332 1.324458 0.402468 11 1 0 0.748758 -1.016911 0.079369 12 1 0 -0.315431 -1.609631 1.333091 13 6 0 2.687366 -1.348487 1.625756 14 1 0 2.442766 -2.393933 1.414455 15 1 0 3.092393 -0.898787 0.709770 16 1 0 3.462727 -1.321772 2.396575 17 17 0 0.878732 -1.347567 3.677649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532207 0.000000 3 C 2.634864 1.554922 0.000000 4 C 2.921306 2.599213 1.528071 0.000000 5 H 2.983786 2.874803 2.163420 1.098178 0.000000 6 H 2.705661 2.858839 2.182487 1.091647 1.775659 7 H 4.001367 3.535602 2.165956 1.093566 1.773409 8 H 1.095581 2.161264 3.555625 4.001590 3.981250 9 H 1.095893 2.193193 2.942508 3.002197 3.319746 10 H 1.094565 2.191743 2.928740 2.756863 2.443798 11 H 2.136930 1.099785 2.145961 3.181069 3.144338 12 H 2.169454 1.092919 2.170622 3.425545 3.887296 13 C 3.860371 2.544467 1.526898 2.533550 2.824218 14 H 4.234497 2.740403 2.175110 3.487042 3.825317 15 H 3.951279 2.829926 2.153099 2.795863 2.641041 16 H 4.734141 3.502298 2.177567 2.772578 3.171894 17 Cl 3.725214 2.770230 1.883131 2.708198 3.714646 6 7 8 9 10 6 H 0.000000 7 H 1.772762 0.000000 8 H 3.787389 5.082810 0.000000 9 H 2.412824 3.994551 1.765847 0.000000 10 H 2.604447 3.832788 1.766712 1.773064 0.000000 11 H 3.660611 4.070556 2.454967 3.070944 2.494984 12 H 3.573858 4.250154 2.471469 2.560640 3.089532 13 C 3.488033 2.736048 4.631355 4.381950 4.016971 14 H 4.329629 3.742166 4.822350 4.798400 4.589781 15 H 3.812893 3.093152 4.652252 4.659681 3.861861 16 H 3.759198 2.522646 5.594812 5.109473 4.829139 17 Cl 2.877432 2.871394 4.552303 3.543126 4.327781 11 12 13 14 15 11 H 0.000000 12 H 1.748037 0.000000 13 C 2.501890 3.028305 0.000000 14 H 2.558966 2.868693 1.094273 0.000000 15 H 2.429811 3.536536 1.097865 1.775966 0.000000 16 H 3.581622 3.935523 1.093646 1.776065 1.778026 17 Cl 3.615777 2.644174 2.735219 2.943320 3.729612 16 17 16 H 0.000000 17 Cl 2.884242 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2766078 2.0750893 1.8116115 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0291166016 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.53D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001457 0.002198 -0.001436 Rot= 1.000000 -0.000679 0.000300 -0.000170 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365300042 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002852772 -0.001409793 0.003522250 2 6 0.005437379 0.002030363 -0.006525252 3 6 -0.005617201 -0.000826824 0.006473444 4 6 0.003041193 0.000209427 -0.003512381 5 1 -0.000008373 -0.000003423 0.000000702 6 1 0.000011257 -0.000002336 0.000008336 7 1 0.000001874 -0.000002300 0.000002487 8 1 -0.000002889 0.000010257 -0.000011387 9 1 -0.000002019 -0.000007649 0.000000523 10 1 0.000002353 0.000014314 -0.000001740 11 1 0.000000407 0.000007839 0.000016769 12 1 -0.000000907 0.000020795 0.000002829 13 6 -0.000015137 -0.000010019 -0.000029623 14 1 0.000004651 -0.000005595 0.000009474 15 1 0.000007841 -0.000002280 0.000009879 16 1 -0.000000231 -0.000003083 0.000005141 17 17 -0.000007426 -0.000019693 0.000028550 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525252 RMS 0.001953250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004016336 RMS 0.000772542 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 70 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.31D-06 DEPred=-6.19D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 1.2810D+00 8.0118D-02 Trust test= 1.02D+00 RLast= 2.67D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00309 0.00358 0.00476 0.01297 0.03584 Eigenvalues --- 0.04386 0.04968 0.05165 0.05215 0.05336 Eigenvalues --- 0.05479 0.05662 0.07186 0.07609 0.07895 Eigenvalues --- 0.11021 0.12920 0.13182 0.13379 0.14008 Eigenvalues --- 0.14511 0.15065 0.15942 0.16338 0.16571 Eigenvalues --- 0.17686 0.18566 0.20103 0.23186 0.28293 Eigenvalues --- 0.29514 0.30782 0.33239 0.33454 0.33676 Eigenvalues --- 0.34018 0.34029 0.34105 0.34267 0.34358 Eigenvalues --- 0.34547 0.34677 0.35004 0.358901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.08044868D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91357 0.08643 Iteration 1 RMS(Cart)= 0.00064103 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89545 -0.00000 -0.00001 0.00002 0.00002 2.89547 R2 2.07035 0.00001 -0.00002 0.00004 0.00002 2.07037 R3 2.07094 -0.00000 -0.00001 0.00001 0.00000 2.07094 R4 2.06843 0.00001 0.00000 0.00003 0.00003 2.06846 R5 2.93838 -0.00004 0.00005 -0.00021 -0.00016 2.93821 R6 2.07829 -0.00002 0.00003 -0.00007 -0.00004 2.07825 R7 2.06532 -0.00002 -0.00002 -0.00003 -0.00005 2.06526 R8 2.88763 0.00002 -0.00003 0.00003 0.00001 2.88764 R9 2.88542 0.00001 -0.00002 0.00006 0.00003 2.88545 R10 3.55860 0.00004 -0.00001 0.00038 0.00036 3.55897 R11 2.07525 -0.00001 0.00002 -0.00003 -0.00002 2.07524 R12 2.06291 -0.00001 -0.00001 -0.00001 -0.00002 2.06289 R13 2.06654 0.00000 -0.00001 0.00002 0.00001 2.06655 R14 2.06788 0.00000 -0.00000 0.00001 0.00000 2.06788 R15 2.07466 -0.00001 0.00001 -0.00002 -0.00001 2.07465 R16 2.06669 0.00000 -0.00001 0.00002 0.00001 2.06670 A1 1.91190 0.00002 -0.00009 0.00023 0.00014 1.91204 A2 1.95587 -0.00001 0.00014 -0.00023 -0.00008 1.95578 A3 1.95525 0.00001 -0.00009 0.00013 0.00004 1.95529 A4 1.87398 -0.00000 -0.00001 0.00001 -0.00000 1.87398 A5 1.87697 -0.00001 0.00006 -0.00014 -0.00008 1.87689 A6 1.88642 0.00000 -0.00001 -0.00001 -0.00002 1.88641 A7 2.04530 -0.00005 0.00015 -0.00038 -0.00023 2.04507 A8 1.87494 0.00165 -0.00045 0.00052 0.00007 1.87500 A9 1.92588 -0.00156 0.00036 -0.00041 -0.00005 1.92584 A10 1.86075 -0.00002 -0.00008 0.00006 -0.00002 1.86073 A11 1.90017 0.00011 0.00003 0.00008 0.00011 1.90028 A12 1.84530 -0.00003 -0.00006 0.00021 0.00015 1.84545 A13 2.00593 0.00055 0.00003 0.00013 0.00016 2.00609 A14 1.94261 0.00006 -0.00006 0.00003 -0.00003 1.94258 A15 1.86715 0.00003 0.00004 -0.00010 -0.00006 1.86709 A16 1.95578 -0.00172 0.00015 -0.00005 0.00011 1.95589 A17 1.82606 0.00129 -0.00021 0.00019 -0.00002 1.82604 A18 1.85344 -0.00008 0.00002 -0.00023 -0.00021 1.85323 A19 1.91717 -0.00000 0.00001 -0.00002 -0.00001 1.91716 A20 1.95050 0.00001 0.00003 0.00002 0.00004 1.95054 A21 1.92541 -0.00001 0.00001 -0.00007 -0.00006 1.92535 A22 1.89126 0.00000 -0.00004 0.00006 0.00003 1.89129 A23 1.88534 0.00001 -0.00001 0.00008 0.00007 1.88541 A24 1.89259 -0.00000 0.00000 -0.00006 -0.00006 1.89253 A25 1.93882 0.00000 0.00000 0.00001 0.00001 1.93883 A26 1.90480 0.00001 -0.00003 0.00015 0.00012 1.90493 A27 1.94292 -0.00001 0.00001 -0.00009 -0.00008 1.94284 A28 1.88882 -0.00000 -0.00002 0.00010 0.00008 1.88891 A29 1.89432 -0.00000 0.00001 -0.00010 -0.00009 1.89423 A30 1.89282 -0.00000 0.00002 -0.00007 -0.00005 1.89278 D1 3.12814 0.00083 -0.00052 -0.00089 -0.00141 3.12673 D2 1.03594 -0.00038 -0.00017 -0.00112 -0.00129 1.03465 D3 -0.96764 -0.00046 -0.00004 -0.00144 -0.00148 -0.96912 D4 -1.07706 0.00083 -0.00050 -0.00087 -0.00137 -1.07843 D5 3.11393 -0.00038 -0.00015 -0.00111 -0.00125 3.11268 D6 1.11035 -0.00045 -0.00002 -0.00143 -0.00144 1.10891 D7 1.04680 0.00083 -0.00047 -0.00095 -0.00143 1.04538 D8 -1.04540 -0.00038 -0.00012 -0.00119 -0.00131 -1.04670 D9 -3.04897 -0.00046 0.00001 -0.00151 -0.00150 -3.05047 D10 -0.26180 -0.00402 0.00000 0.00000 -0.00000 -0.26180 D11 -2.50873 -0.00214 -0.00019 -0.00008 -0.00027 -2.50900 D12 1.75689 -0.00209 -0.00022 0.00024 0.00003 1.75692 D13 1.83789 -0.00193 -0.00055 0.00047 -0.00007 1.83782 D14 -0.40903 -0.00005 -0.00074 0.00040 -0.00034 -0.40937 D15 -2.42660 -0.00000 -0.00076 0.00072 -0.00005 -2.42665 D16 -2.46196 -0.00192 -0.00064 0.00078 0.00015 -2.46182 D17 1.57430 -0.00004 -0.00083 0.00071 -0.00012 1.57418 D18 -0.44327 0.00000 -0.00085 0.00103 0.00017 -0.44310 D19 -1.09838 0.00073 0.00018 0.00077 0.00094 -1.09744 D20 1.00135 0.00073 0.00016 0.00084 0.00100 1.00235 D21 3.10835 0.00073 0.00018 0.00073 0.00091 3.10926 D22 1.14197 -0.00027 0.00027 0.00088 0.00115 1.14312 D23 -3.04148 -0.00027 0.00025 0.00095 0.00120 -3.04028 D24 -0.93448 -0.00027 0.00027 0.00084 0.00111 -0.93337 D25 -3.14057 -0.00045 0.00025 0.00070 0.00095 -3.13962 D26 -1.04084 -0.00045 0.00023 0.00077 0.00100 -1.03984 D27 1.06616 -0.00045 0.00025 0.00066 0.00091 1.06707 D28 -0.91282 -0.00023 0.00019 0.00017 0.00036 -0.91246 D29 1.16840 -0.00022 0.00015 0.00040 0.00055 1.16894 D30 -3.02609 -0.00022 0.00017 0.00035 0.00052 -3.02557 D31 3.09699 0.00042 0.00007 0.00001 0.00007 3.09707 D32 -1.10498 0.00043 0.00003 0.00023 0.00026 -1.10472 D33 0.98372 0.00043 0.00004 0.00019 0.00023 0.98395 D34 1.11318 -0.00021 0.00023 -0.00007 0.00016 1.11334 D35 -3.08879 -0.00020 0.00019 0.00016 0.00034 -3.08844 D36 -1.00009 -0.00020 0.00020 0.00011 0.00032 -0.99977 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002528 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-8.458037D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613758 0.468851 0.788099 2 6 0 0.285923 -0.745690 1.039389 3 6 0 1.446804 -0.570649 2.058814 4 6 0 1.774455 0.877575 2.419794 5 1 0 2.116673 1.416269 1.526111 6 1 0 0.905765 1.400141 2.824728 7 1 0 2.575914 0.911587 3.163032 8 1 0 -1.374971 0.213311 0.042729 9 1 0 -1.138637 0.787088 1.695958 10 1 0 -0.050090 1.324836 0.403806 11 1 0 0.748761 -1.017047 0.079378 12 1 0 -0.315444 -1.609652 1.333222 13 6 0 2.687288 -1.348577 1.625802 14 1 0 2.442546 -2.393993 1.414518 15 1 0 3.092729 -0.898971 0.709962 16 1 0 3.462437 -1.322044 2.396849 17 17 0 0.878752 -1.347379 3.677738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532215 0.000000 3 C 2.634615 1.554835 0.000000 4 C 2.921137 2.599275 1.528075 0.000000 5 H 2.982870 2.874476 2.163410 1.098169 0.000000 6 H 2.706309 2.859411 2.182513 1.091636 1.775660 7 H 4.001291 3.535603 2.165920 1.093570 1.773448 8 H 1.095593 2.161384 3.555504 4.001321 3.979838 9 H 1.095893 2.193140 2.942724 3.003037 3.319904 10 H 1.094583 2.191791 2.927901 2.755578 2.441882 11 H 2.136969 1.099761 2.145857 3.181067 3.144081 12 H 2.169407 1.092891 2.170605 3.425581 3.886978 13 C 3.860272 2.544388 1.526916 2.533661 2.824874 14 H 4.234297 2.740191 2.175133 3.487131 3.825799 15 H 3.951593 2.830226 2.153199 2.795978 2.641803 16 H 4.733999 3.502160 2.177530 2.772749 3.172952 17 Cl 3.725090 2.770264 1.883323 2.708343 3.714795 6 7 8 9 10 6 H 0.000000 7 H 1.772719 0.000000 8 H 3.788119 5.082654 0.000000 9 H 2.414443 3.995710 1.765855 0.000000 10 H 2.603880 3.831448 1.766685 1.773067 0.000000 11 H 3.661202 4.070263 2.454661 3.070913 2.495562 12 H 3.574184 4.250270 2.472077 2.559998 3.089570 13 C 3.488080 2.735657 4.631151 4.382202 4.016671 14 H 4.329647 3.741918 4.822165 4.798267 4.589603 15 H 3.813262 3.092374 4.652173 4.660413 3.862170 16 H 3.758982 2.522314 5.594615 5.109753 4.828668 17 Cl 2.877016 2.871969 4.552836 3.543058 4.326905 11 12 13 14 15 11 H 0.000000 12 H 1.748095 0.000000 13 C 2.501845 3.028228 0.000000 14 H 2.558806 2.868503 1.094273 0.000000 15 H 2.430178 3.536830 1.097858 1.776014 0.000000 16 H 3.581583 3.935277 1.093651 1.776014 1.777994 17 Cl 3.615828 2.644172 2.735187 2.943301 3.729673 16 17 16 H 0.000000 17 Cl 2.883877 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2765185 2.0751090 1.8116667 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0276716129 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.53D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.000077 -0.000167 -0.000033 Rot= 1.000000 0.000036 -0.000011 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.365300118 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002863918 -0.001398472 0.003501556 2 6 0.005413408 0.002097984 -0.006529412 3 6 -0.005599870 -0.000886553 0.006526890 4 6 0.003047956 0.000187397 -0.003507979 5 1 0.000002985 -0.000001370 0.000003316 6 1 -0.000002397 -0.000001122 -0.000001300 7 1 0.000001571 0.000000052 0.000000212 8 1 0.000000258 -0.000000489 -0.000000777 9 1 0.000002928 -0.000000752 0.000002930 10 1 -0.000004788 -0.000000672 -0.000002454 11 1 0.000001933 0.000001678 0.000003815 12 1 -0.000000706 0.000000414 -0.000001075 13 6 -0.000000922 0.000000863 -0.000003401 14 1 0.000000105 -0.000000753 0.000001846 15 1 -0.000000597 -0.000000158 0.000000290 16 1 0.000001170 -0.000000357 0.000000234 17 17 0.000000883 0.000002311 0.000005309 ------------------------------------------------------------------- Cartesian Forces: Max 0.006529412 RMS 0.001956059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004017286 RMS 0.000772657 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 70 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.63D-08 DEPred=-8.46D-08 R= 9.02D-01 Trust test= 9.02D-01 RLast= 5.34D-03 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00345 0.00386 0.00494 0.01280 0.03415 Eigenvalues --- 0.04379 0.04935 0.05164 0.05204 0.05327 Eigenvalues --- 0.05453 0.05671 0.07210 0.07634 0.07905 Eigenvalues --- 0.10738 0.12952 0.13168 0.13425 0.14038 Eigenvalues --- 0.14474 0.15005 0.15858 0.16344 0.16599 Eigenvalues --- 0.17573 0.18533 0.19963 0.23185 0.28273 Eigenvalues --- 0.29516 0.30730 0.33262 0.33433 0.33676 Eigenvalues --- 0.34001 0.34025 0.34117 0.34267 0.34362 Eigenvalues --- 0.34539 0.34691 0.34958 0.359491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.13871149D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79834 0.19290 0.00876 Iteration 1 RMS(Cart)= 0.00014642 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89547 -0.00000 -0.00000 -0.00000 -0.00000 2.89546 R2 2.07037 0.00000 -0.00001 0.00001 0.00000 2.07037 R3 2.07094 0.00000 -0.00000 0.00000 0.00000 2.07094 R4 2.06846 -0.00000 -0.00001 0.00001 -0.00000 2.06846 R5 2.93821 0.00000 0.00004 -0.00005 -0.00001 2.93820 R6 2.07825 -0.00000 0.00001 -0.00001 -0.00000 2.07824 R7 2.06526 -0.00000 0.00001 -0.00001 -0.00001 2.06526 R8 2.88764 0.00000 -0.00000 0.00000 -0.00000 2.88764 R9 2.88545 -0.00000 -0.00001 -0.00000 -0.00001 2.88544 R10 3.55897 0.00000 -0.00007 0.00016 0.00009 3.55905 R11 2.07524 -0.00000 0.00000 -0.00001 -0.00000 2.07523 R12 2.06289 0.00000 0.00000 -0.00001 -0.00000 2.06289 R13 2.06655 0.00000 -0.00000 0.00001 0.00000 2.06655 R14 2.06788 0.00000 -0.00000 0.00000 0.00000 2.06788 R15 2.07465 -0.00000 0.00000 -0.00001 -0.00000 2.07465 R16 2.06670 0.00000 -0.00000 0.00001 0.00000 2.06670 A1 1.91204 0.00000 -0.00004 0.00004 0.00000 1.91204 A2 1.95578 -0.00000 0.00003 -0.00006 -0.00003 1.95575 A3 1.95529 0.00001 -0.00002 0.00005 0.00003 1.95532 A4 1.87398 0.00000 -0.00000 0.00002 0.00002 1.87400 A5 1.87689 -0.00000 0.00002 -0.00005 -0.00003 1.87687 A6 1.88641 -0.00000 0.00000 -0.00000 0.00000 1.88641 A7 2.04507 -0.00000 0.00006 -0.00006 0.00000 2.04507 A8 1.87500 0.00163 -0.00006 0.00007 0.00001 1.87501 A9 1.92584 -0.00157 0.00005 -0.00005 -0.00000 1.92583 A10 1.86073 -0.00003 -0.00000 -0.00003 -0.00004 1.86069 A11 1.90028 0.00008 -0.00002 0.00004 0.00002 1.90030 A12 1.84545 -0.00003 -0.00004 0.00005 0.00001 1.84546 A13 2.00609 0.00055 -0.00003 0.00006 0.00003 2.00611 A14 1.94258 0.00007 -0.00000 0.00001 0.00001 1.94259 A15 1.86709 0.00003 0.00002 -0.00004 -0.00003 1.86706 A16 1.95589 -0.00173 -0.00001 0.00007 0.00007 1.95596 A17 1.82604 0.00129 -0.00002 -0.00006 -0.00008 1.82596 A18 1.85323 -0.00007 0.00004 -0.00006 -0.00001 1.85322 A19 1.91716 0.00000 0.00000 0.00002 0.00002 1.91718 A20 1.95054 -0.00000 -0.00001 -0.00001 -0.00002 1.95053 A21 1.92535 -0.00000 0.00001 -0.00003 -0.00002 1.92534 A22 1.89129 0.00000 -0.00001 0.00003 0.00002 1.89131 A23 1.88541 -0.00000 -0.00001 -0.00001 -0.00002 1.88538 A24 1.89253 0.00000 0.00001 0.00000 0.00001 1.89254 A25 1.93883 -0.00000 -0.00000 -0.00002 -0.00002 1.93881 A26 1.90493 0.00000 -0.00003 0.00004 0.00001 1.90494 A27 1.94284 0.00000 0.00002 -0.00001 0.00001 1.94285 A28 1.88891 0.00000 -0.00002 0.00003 0.00001 1.88892 A29 1.89423 -0.00000 0.00002 -0.00003 -0.00001 1.89422 A30 1.89278 0.00000 0.00001 -0.00000 0.00001 1.89279 D1 3.12673 0.00083 0.00023 -0.00003 0.00020 3.12693 D2 1.03465 -0.00039 0.00024 -0.00000 0.00024 1.03489 D3 -0.96912 -0.00045 0.00029 -0.00007 0.00022 -0.96890 D4 -1.07843 0.00084 0.00023 -0.00002 0.00020 -1.07822 D5 3.11268 -0.00039 0.00024 0.00001 0.00025 3.11292 D6 1.10891 -0.00045 0.00029 -0.00006 0.00023 1.10914 D7 1.04538 0.00084 0.00024 -0.00003 0.00021 1.04558 D8 -1.04670 -0.00039 0.00025 -0.00000 0.00025 -1.04645 D9 -3.05047 -0.00045 0.00030 -0.00007 0.00023 -3.05024 D10 -0.26180 -0.00402 0.00000 0.00000 -0.00000 -0.26180 D11 -2.50900 -0.00213 0.00003 -0.00017 -0.00013 -2.50913 D12 1.75692 -0.00210 -0.00003 -0.00008 -0.00010 1.75681 D13 1.83782 -0.00193 -0.00004 0.00002 -0.00002 1.83780 D14 -0.40937 -0.00004 -0.00001 -0.00014 -0.00015 -0.40952 D15 -2.42665 -0.00001 -0.00007 -0.00005 -0.00012 -2.42677 D16 -2.46182 -0.00193 -0.00009 0.00008 -0.00001 -2.46183 D17 1.57418 -0.00004 -0.00006 -0.00008 -0.00014 1.57403 D18 -0.44310 -0.00001 -0.00012 0.00000 -0.00012 -0.44321 D19 -1.09744 0.00072 -0.00017 -0.00017 -0.00034 -1.09778 D20 1.00235 0.00072 -0.00018 -0.00012 -0.00031 1.00204 D21 3.10926 0.00072 -0.00016 -0.00015 -0.00031 3.10894 D22 1.14312 -0.00027 -0.00020 -0.00003 -0.00024 1.14288 D23 -3.04028 -0.00027 -0.00022 0.00001 -0.00021 -3.04049 D24 -0.93337 -0.00027 -0.00020 -0.00002 -0.00021 -0.93359 D25 -3.13962 -0.00045 -0.00017 -0.00010 -0.00027 -3.13989 D26 -1.03984 -0.00045 -0.00018 -0.00006 -0.00024 -1.04008 D27 1.06707 -0.00045 -0.00016 -0.00008 -0.00024 1.06683 D28 -0.91246 -0.00023 -0.00005 0.00001 -0.00005 -0.91250 D29 1.16894 -0.00023 -0.00010 0.00006 -0.00004 1.16891 D30 -3.02557 -0.00023 -0.00009 0.00007 -0.00002 -3.02559 D31 3.09707 0.00043 -0.00001 -0.00014 -0.00015 3.09691 D32 -1.10472 0.00043 -0.00005 -0.00009 -0.00014 -1.10486 D33 0.98395 0.00043 -0.00004 -0.00008 -0.00013 0.98383 D34 1.11334 -0.00020 -0.00001 -0.00007 -0.00008 1.11326 D35 -3.08844 -0.00020 -0.00005 -0.00002 -0.00007 -3.08852 D36 -0.99977 -0.00020 -0.00004 -0.00001 -0.00006 -0.99983 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-7.341917D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5548 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0929 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5281 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5269 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0982 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.5519 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0582 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0298 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3712 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.538 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0832 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.174 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.4297 -DE/DX = 0.0016 ! ! A9 A(1,2,12) 110.3423 -DE/DX = -0.0016 ! ! A10 A(3,2,11) 106.6121 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.8779 -DE/DX = 0.0001 ! ! A12 A(11,2,12) 105.7365 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.9402 -DE/DX = 0.0006 ! ! A14 A(2,3,13) 111.3017 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 106.9761 -DE/DX = 0.0 ! ! A16 A(4,3,13) 112.0643 -DE/DX = -0.0017 ! ! A17 A(4,3,17) 104.6243 -DE/DX = 0.0013 ! ! A18 A(13,3,17) 106.1823 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.8452 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7579 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.3146 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3628 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0259 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4338 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0869 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.1443 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3165 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2263 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5315 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4482 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.1486 -DE/DX = 0.0008 ! ! D2 D(8,1,2,11) 59.2811 -DE/DX = -0.0004 ! ! D3 D(8,1,2,12) -55.5264 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -61.7893 -DE/DX = 0.0008 ! ! D5 D(9,1,2,11) 178.3432 -DE/DX = -0.0004 ! ! D6 D(9,1,2,12) 63.5357 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 59.8958 -DE/DX = 0.0008 ! ! D8 D(10,1,2,11) -59.9717 -DE/DX = -0.0004 ! ! D9 D(10,1,2,12) -174.7792 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -15.0003 -DE/DX = -0.004 ! ! D11 D(1,2,3,13) -143.7548 -DE/DX = -0.0021 ! ! D12 D(1,2,3,17) 100.6639 -DE/DX = -0.0021 ! ! D13 D(11,2,3,4) 105.2993 -DE/DX = -0.0019 ! ! D14 D(11,2,3,13) -23.4553 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -139.0366 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -141.0517 -DE/DX = -0.0019 ! ! D17 D(12,2,3,13) 90.1937 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -25.3875 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -62.8785 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) 57.4303 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 178.1474 -DE/DX = 0.0007 ! ! D22 D(13,3,4,5) 65.4958 -DE/DX = -0.0003 ! ! D23 D(13,3,4,6) -174.1954 -DE/DX = -0.0003 ! ! D24 D(13,3,4,7) -53.4784 -DE/DX = -0.0003 ! ! D25 D(17,3,4,5) -179.8871 -DE/DX = -0.0005 ! ! D26 D(17,3,4,6) -59.5784 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 61.1387 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -52.28 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 66.9756 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -173.3524 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 177.4488 -DE/DX = 0.0004 ! ! D32 D(4,3,13,15) -63.2956 -DE/DX = 0.0004 ! ! D33 D(4,3,13,16) 56.3764 -DE/DX = 0.0004 ! ! D34 D(17,3,13,14) 63.7897 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -176.9548 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -57.2828 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01184601 RMS(Int)= 0.00789154 Iteration 2 RMS(Cart)= 0.00008612 RMS(Int)= 0.00789137 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00789137 Iteration 1 RMS(Cart)= 0.00795579 RMS(Int)= 0.00529251 Iteration 2 RMS(Cart)= 0.00534441 RMS(Int)= 0.00584625 Iteration 3 RMS(Cart)= 0.00358919 RMS(Int)= 0.00672698 Iteration 4 RMS(Cart)= 0.00241003 RMS(Int)= 0.00747048 Iteration 5 RMS(Cart)= 0.00161810 RMS(Int)= 0.00801874 Iteration 6 RMS(Cart)= 0.00108633 RMS(Int)= 0.00840442 Iteration 7 RMS(Cart)= 0.00072929 RMS(Int)= 0.00867016 Iteration 8 RMS(Cart)= 0.00048959 RMS(Int)= 0.00885133 Iteration 9 RMS(Cart)= 0.00032866 RMS(Int)= 0.00897413 Iteration 10 RMS(Cart)= 0.00022063 RMS(Int)= 0.00905707 Iteration 11 RMS(Cart)= 0.00014811 RMS(Int)= 0.00911296 Iteration 12 RMS(Cart)= 0.00009942 RMS(Int)= 0.00915059 Iteration 13 RMS(Cart)= 0.00006674 RMS(Int)= 0.00917588 Iteration 14 RMS(Cart)= 0.00004480 RMS(Int)= 0.00919288 Iteration 15 RMS(Cart)= 0.00003008 RMS(Int)= 0.00920431 Iteration 16 RMS(Cart)= 0.00002019 RMS(Int)= 0.00921198 Iteration 17 RMS(Cart)= 0.00001355 RMS(Int)= 0.00921713 Iteration 18 RMS(Cart)= 0.00000910 RMS(Int)= 0.00922059 Iteration 19 RMS(Cart)= 0.00000611 RMS(Int)= 0.00922291 Iteration 20 RMS(Cart)= 0.00000410 RMS(Int)= 0.00922447 Iteration 21 RMS(Cart)= 0.00000275 RMS(Int)= 0.00922552 Iteration 22 RMS(Cart)= 0.00000185 RMS(Int)= 0.00922622 Iteration 23 RMS(Cart)= 0.00000124 RMS(Int)= 0.00922669 Iteration 24 RMS(Cart)= 0.00000083 RMS(Int)= 0.00922701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586184 0.477164 0.773510 2 6 0 0.279388 -0.753824 1.062272 3 6 0 1.458935 -0.573738 2.059171 4 6 0 1.743506 0.878987 2.438400 5 1 0 2.061798 1.440778 1.550058 6 1 0 0.861828 1.368085 2.856999 7 1 0 2.549168 0.927872 3.176264 8 1 0 -1.353648 0.220605 0.034924 9 1 0 -1.102731 0.836753 1.670742 10 1 0 0.001228 1.305464 0.364676 11 1 0 0.723917 -1.031620 0.095456 12 1 0 -0.316221 -1.615435 1.374219 13 6 0 2.689453 -1.355765 1.605568 14 1 0 2.437987 -2.400655 1.399624 15 1 0 3.080336 -0.908268 0.682384 16 1 0 3.477902 -1.330801 2.363085 17 17 0 0.918483 -1.339946 3.692577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532295 0.000000 3 C 2.634355 1.554853 0.000000 4 C 2.891500 2.589100 1.528138 0.000000 5 H 2.922907 2.869006 2.163542 1.098213 0.000000 6 H 2.689127 2.839503 2.182600 1.091695 1.775756 7 H 3.975776 3.528309 2.165950 1.093583 1.773457 8 H 1.095597 2.161426 3.555162 3.975239 3.930614 9 H 1.095970 2.193268 2.949999 2.948245 3.223919 10 H 1.094660 2.191958 2.920210 2.741851 2.381048 11 H 2.110107 1.099777 2.146178 3.190512 3.165208 12 H 2.193787 1.092903 2.169209 3.405451 3.876382 13 C 3.844703 2.542817 1.526924 2.565646 2.866650 14 H 4.221311 2.735948 2.175125 3.509617 3.862739 15 H 3.920598 2.830808 2.153228 2.839892 2.703385 16 H 4.723588 3.500787 2.177553 2.810154 3.216833 17 Cl 3.753247 2.769565 1.883395 2.679045 3.691881 6 7 8 9 10 6 H 0.000000 7 H 1.772804 0.000000 8 H 3.766849 5.059665 0.000000 9 H 2.355634 3.951109 1.765927 0.000000 10 H 2.637466 3.813083 1.766733 1.773196 0.000000 11 H 3.661110 4.081976 2.426522 3.051063 2.461041 12 H 3.533812 4.233938 2.498201 2.592248 3.106704 13 C 3.510791 2.775205 4.615033 4.380872 3.981018 14 H 4.337236 3.774639 4.807276 4.805309 4.554584 15 H 3.851300 3.142131 4.621014 4.638965 3.805582 16 H 3.791014 2.573987 5.583106 5.114668 4.799042 17 Cl 2.834578 2.840547 4.579991 3.593208 4.349078 11 12 13 14 15 11 H 0.000000 12 H 1.748703 0.000000 13 C 2.499768 3.025728 0.000000 14 H 2.552087 2.864067 1.094277 0.000000 15 H 2.431545 3.537700 1.097867 1.776025 0.000000 16 H 3.579956 3.931189 1.093667 1.776026 1.778019 17 Cl 3.615550 2.641055 2.737187 2.948157 3.731114 16 17 16 H 0.000000 17 Cl 2.884139 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3192867 2.0558835 1.8149868 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.2237122851 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.47D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004372 -0.011880 0.017841 Rot= 0.999995 0.001165 -0.002848 -0.001204 Ang= 0.38 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363709846 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005844122 -0.002201480 0.006290556 2 6 0.008423030 0.002686894 -0.011059850 3 6 -0.010185717 -0.000384454 0.008984722 4 6 0.007839580 0.000369558 -0.006039054 5 1 0.000338660 0.000463785 0.000186651 6 1 0.000238005 -0.000700002 -0.000254984 7 1 0.000107661 0.000169302 -0.000040246 8 1 -0.000009836 -0.000059298 0.000028156 9 1 -0.000476218 0.000493558 -0.000401587 10 1 0.000151164 -0.000552621 0.000115322 11 1 0.001228229 -0.002542859 0.000742263 12 1 -0.002055339 0.001799796 -0.000317963 13 6 0.000908202 0.003110355 0.000970669 14 1 -0.000438422 0.000326025 0.000156547 15 1 0.000042959 0.000014599 -0.000059565 16 1 0.000176131 0.000011370 -0.000022502 17 17 -0.000443967 -0.003004530 0.000720864 ------------------------------------------------------------------- Cartesian Forces: Max 0.011059850 RMS 0.003433908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007973583 RMS 0.001873599 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 71 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00345 0.00386 0.00494 0.01287 0.03383 Eigenvalues --- 0.04402 0.04939 0.05164 0.05204 0.05328 Eigenvalues --- 0.05452 0.05671 0.07248 0.07612 0.07902 Eigenvalues --- 0.10732 0.12954 0.13165 0.13385 0.14034 Eigenvalues --- 0.14481 0.15003 0.15856 0.16342 0.16607 Eigenvalues --- 0.17572 0.18551 0.19971 0.23103 0.28271 Eigenvalues --- 0.29511 0.30721 0.33268 0.33441 0.33675 Eigenvalues --- 0.34000 0.34025 0.34117 0.34268 0.34363 Eigenvalues --- 0.34538 0.34691 0.34961 0.359501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12841781D-03 EMin= 3.44733846D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03212626 RMS(Int)= 0.00059511 Iteration 2 RMS(Cart)= 0.00069717 RMS(Int)= 0.00013722 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013722 Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000819 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00001041 Iteration 4 RMS(Cart)= 0.00000369 RMS(Int)= 0.00001156 Iteration 5 RMS(Cart)= 0.00000247 RMS(Int)= 0.00001240 Iteration 6 RMS(Cart)= 0.00000166 RMS(Int)= 0.00001299 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001340 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89562 0.00049 0.00000 0.00091 0.00091 2.89653 R2 2.07038 0.00000 0.00000 0.00002 0.00002 2.07040 R3 2.07108 0.00006 0.00000 -0.00046 -0.00046 2.07062 R4 2.06861 -0.00038 0.00000 0.00008 0.00008 2.06869 R5 2.93825 0.00192 0.00000 0.00611 0.00611 2.94435 R6 2.07828 0.00049 0.00000 -0.00098 -0.00098 2.07729 R7 2.06529 -0.00039 0.00000 -0.00072 -0.00072 2.06457 R8 2.88776 0.00035 0.00000 0.00038 0.00038 2.88814 R9 2.88547 -0.00153 0.00000 0.00014 0.00014 2.88561 R10 3.55910 0.00198 0.00000 0.00042 0.00042 3.55952 R11 2.07532 0.00018 0.00000 -0.00060 -0.00060 2.07472 R12 2.06300 -0.00060 0.00000 0.00010 0.00010 2.06310 R13 2.06657 0.00006 0.00000 -0.00009 -0.00009 2.06648 R14 2.06788 -0.00024 0.00000 -0.00005 -0.00005 2.06783 R15 2.07467 0.00007 0.00000 0.00009 0.00009 2.07475 R16 2.06673 0.00011 0.00000 0.00006 0.00006 2.06679 A1 1.91200 -0.00019 0.00000 -0.00140 -0.00140 1.91060 A2 1.95578 0.00131 0.00000 0.00214 0.00214 1.95792 A3 1.95534 -0.00085 0.00000 0.00081 0.00081 1.95615 A4 1.87399 -0.00044 0.00000 -0.00050 -0.00050 1.87350 A5 1.87687 0.00028 0.00000 -0.00044 -0.00044 1.87642 A6 1.88641 -0.00013 0.00000 -0.00075 -0.00075 1.88566 A7 2.04465 0.00204 0.00000 0.00147 0.00117 2.04581 A8 1.83961 0.00381 0.00000 0.03348 0.03347 1.87308 A9 1.95982 -0.00499 0.00000 -0.03689 -0.03678 1.92303 A10 1.86112 -0.00200 0.00000 0.00189 0.00156 1.86267 A11 1.89836 0.00118 0.00000 0.00494 0.00460 1.90297 A12 1.84633 0.00000 0.00000 -0.00197 -0.00163 1.84471 A13 1.99379 0.00400 0.00000 0.01435 0.01394 2.00773 A14 1.94075 0.00159 0.00000 0.00246 0.00243 1.94318 A15 1.86632 -0.00181 0.00000 0.00363 0.00330 1.86962 A16 1.99384 -0.00745 0.00000 -0.04014 -0.03997 1.95386 A17 1.79770 0.00385 0.00000 0.02685 0.02661 1.82431 A18 1.85515 0.00003 0.00000 -0.00335 -0.00306 1.85208 A19 1.91722 0.00087 0.00000 0.00114 0.00114 1.91837 A20 1.95052 -0.00088 0.00000 0.00003 0.00003 1.95056 A21 1.92530 0.00021 0.00000 -0.00077 -0.00077 1.92453 A22 1.89131 0.00006 0.00000 0.00011 0.00011 1.89142 A23 1.88535 -0.00047 0.00000 -0.00036 -0.00036 1.88499 A24 1.89257 0.00021 0.00000 -0.00018 -0.00018 1.89239 A25 1.93881 -0.00081 0.00000 -0.00023 -0.00023 1.93858 A26 1.90495 0.00012 0.00000 -0.00047 -0.00047 1.90448 A27 1.94285 0.00031 0.00000 0.00053 0.00053 1.94337 A28 1.88891 0.00025 0.00000 -0.00016 -0.00016 1.88874 A29 1.89422 0.00025 0.00000 0.00019 0.00019 1.89442 A30 1.89278 -0.00011 0.00000 0.00013 0.00013 1.89292 D1 3.10876 0.00072 0.00000 0.00697 0.00693 3.11569 D2 1.04305 -0.00073 0.00000 -0.02078 -0.02097 1.02208 D3 -0.95889 -0.00049 0.00000 -0.01965 -0.01942 -0.97831 D4 -1.09641 0.00087 0.00000 0.00677 0.00674 -1.08968 D5 3.12106 -0.00059 0.00000 -0.02098 -0.02116 3.09989 D6 1.11912 -0.00034 0.00000 -0.01984 -0.01962 1.09950 D7 1.02744 0.00103 0.00000 0.00794 0.00790 1.03534 D8 -1.03828 -0.00042 0.00000 -0.01981 -0.02000 -1.05827 D9 -3.04022 -0.00018 0.00000 -0.01867 -0.01845 -3.05866 D10 -0.17454 -0.00797 0.00000 0.00000 0.00000 -0.17454 D11 -2.46278 -0.00249 0.00000 0.04181 0.04193 -2.42085 D12 1.80225 -0.00232 0.00000 0.04244 0.04240 1.84465 D13 1.87957 -0.00334 0.00000 0.04503 0.04500 1.92457 D14 -0.40867 0.00214 0.00000 0.08685 0.08692 -0.32174 D15 -2.42683 0.00232 0.00000 0.08747 0.08740 -2.33943 D16 -2.41975 -0.00377 0.00000 0.04605 0.04610 -2.37366 D17 1.57519 0.00170 0.00000 0.08786 0.08802 1.66321 D18 -0.44297 0.00188 0.00000 0.08848 0.08850 -0.35447 D19 -1.11325 0.00100 0.00000 0.00754 0.00766 -1.10559 D20 0.98659 0.00108 0.00000 0.00847 0.00859 0.99518 D21 3.09351 0.00091 0.00000 0.00775 0.00786 3.10137 D22 1.14883 0.00002 0.00000 -0.01356 -0.01343 1.13540 D23 -3.03451 0.00010 0.00000 -0.01263 -0.01250 -3.04701 D24 -0.92760 -0.00007 0.00000 -0.01336 -0.01323 -0.94082 D25 -3.13045 -0.00108 0.00000 -0.01993 -0.02017 3.13257 D26 -1.03061 -0.00099 0.00000 -0.01900 -0.01924 -1.04985 D27 1.07631 -0.00117 0.00000 -0.01973 -0.01997 1.05634 D28 -0.90743 0.00059 0.00000 -0.01134 -0.01120 -0.91863 D29 1.17397 0.00049 0.00000 -0.01198 -0.01184 1.16213 D30 -3.02052 0.00062 0.00000 -0.01180 -0.01165 -3.03217 D31 3.08754 0.00017 0.00000 0.00236 0.00232 3.08985 D32 -1.11425 0.00006 0.00000 0.00172 0.00168 -1.11257 D33 0.97445 0.00019 0.00000 0.00191 0.00186 0.97631 D34 1.11761 -0.00072 0.00000 -0.00768 -0.00778 1.10983 D35 -3.08417 -0.00083 0.00000 -0.00832 -0.00843 -3.09260 D36 -0.99547 -0.00069 0.00000 -0.00813 -0.00824 -1.00371 Item Value Threshold Converged? Maximum Force 0.003971 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.121166 0.001800 NO RMS Displacement 0.032078 0.001200 NO Predicted change in Energy=-5.907882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586565 0.476901 0.756848 2 6 0 0.266704 -0.758621 1.064778 3 6 0 1.444091 -0.579170 2.069361 4 6 0 1.755910 0.868206 2.448431 5 1 0 2.082754 1.425200 1.560568 6 1 0 0.884344 1.372983 2.869721 7 1 0 2.563889 0.901339 3.184560 8 1 0 -1.355338 0.215661 0.021251 9 1 0 -1.101350 0.856328 1.646591 10 1 0 0.008574 1.293384 0.335492 11 1 0 0.708667 -1.095739 0.116418 12 1 0 -0.368474 -1.580477 1.403466 13 6 0 2.690562 -1.328498 1.604015 14 1 0 2.461494 -2.376135 1.386373 15 1 0 3.068576 -0.861726 0.684972 16 1 0 3.480559 -1.294933 2.359631 17 17 0 0.920753 -1.389048 3.687455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532777 0.000000 3 C 2.638474 1.558085 0.000000 4 C 2.915778 2.603612 1.528340 0.000000 5 H 2.944572 2.883213 2.164315 1.097894 0.000000 6 H 2.725944 2.860601 2.182841 1.091747 1.775611 7 H 3.999913 3.539210 2.165531 1.093533 1.772928 8 H 1.095610 2.160832 3.558555 3.999610 3.956382 9 H 1.095725 2.195027 2.952738 2.967662 3.235665 10 H 1.094703 2.192992 2.928049 2.774612 2.412553 11 H 2.135643 1.099256 2.149809 3.223675 3.213847 12 H 2.167598 1.092524 2.175183 3.406025 3.881661 13 C 3.836238 2.547670 1.527000 2.532216 2.820314 14 H 4.222178 2.745338 2.175010 3.485910 3.824126 15 H 3.893219 2.829376 2.152981 2.797418 2.639801 16 H 4.716970 3.506157 2.178021 2.767936 3.160931 17 Cl 3.787114 2.775545 1.883616 2.707002 3.714012 6 7 8 9 10 6 H 0.000000 7 H 1.772694 0.000000 8 H 3.803860 5.083014 0.000000 9 H 2.388715 3.975092 1.765417 0.000000 10 H 2.682467 3.847146 1.766491 1.772549 0.000000 11 H 3.702179 4.104104 2.447231 3.070530 2.499206 12 H 3.527376 4.234438 2.471949 2.556216 3.088982 13 C 3.487468 2.736118 4.610734 4.376514 3.959353 14 H 4.329390 3.739760 4.811359 4.817717 4.537240 15 H 3.812863 3.100170 4.601338 4.611368 3.759023 16 H 3.757432 2.518809 5.579947 5.111774 4.780293 17 Cl 2.880769 2.863333 4.603991 3.646332 4.388982 11 12 13 14 15 11 H 0.000000 12 H 1.746910 0.000000 13 C 2.488981 3.075941 0.000000 14 H 2.514877 2.939742 1.094251 0.000000 15 H 2.438686 3.584153 1.097912 1.775936 0.000000 16 H 3.571423 3.976284 1.093699 1.776154 1.778168 17 Cl 3.589333 2.629706 2.734339 2.939933 3.729091 16 17 16 H 0.000000 17 Cl 2.885235 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3271346 2.0380320 1.7987595 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6880161102 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.002728 0.010889 0.005326 Rot= 0.999984 -0.005266 0.000969 -0.001918 Ang= -0.65 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.364307685 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002638745 -0.000973968 0.003301716 2 6 0.005261368 0.001747647 -0.006305001 3 6 -0.005362787 -0.000856593 0.006352766 4 6 0.002775373 0.000285777 -0.003317604 5 1 -0.000016882 -0.000002633 -0.000029412 6 1 0.000016870 0.000019760 0.000010812 7 1 -0.000019633 0.000001104 0.000014808 8 1 -0.000003051 -0.000003044 -0.000006807 9 1 -0.000002914 -0.000016822 0.000006032 10 1 -0.000001594 -0.000007895 0.000000353 11 1 0.000022230 -0.000230858 0.000043163 12 1 -0.000090473 0.000094185 0.000154811 13 6 0.000010970 0.000055427 -0.000057329 14 1 0.000020359 0.000011338 0.000009610 15 1 0.000001711 -0.000003346 -0.000025870 16 1 0.000001238 0.000031206 -0.000024376 17 17 0.000025961 -0.000151288 -0.000127672 ------------------------------------------------------------------- Cartesian Forces: Max 0.006352766 RMS 0.001868694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003719095 RMS 0.000716814 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 71 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.98D-04 DEPred=-5.91D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.2810D+00 6.6135D-01 Trust test= 1.01D+00 RLast= 2.20D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00386 0.00494 0.01234 0.03419 Eigenvalues --- 0.04380 0.04935 0.05159 0.05203 0.05324 Eigenvalues --- 0.05455 0.05671 0.07206 0.07637 0.07909 Eigenvalues --- 0.10758 0.12945 0.13168 0.13422 0.14039 Eigenvalues --- 0.14472 0.15003 0.15893 0.16344 0.16621 Eigenvalues --- 0.17574 0.18577 0.19964 0.23185 0.28282 Eigenvalues --- 0.29524 0.30739 0.33295 0.33447 0.33676 Eigenvalues --- 0.33999 0.34027 0.34117 0.34271 0.34364 Eigenvalues --- 0.34541 0.34691 0.34960 0.360351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.39009428D-06 EMin= 3.45421124D-03 Quartic linear search produced a step of 0.07475. Iteration 1 RMS(Cart)= 0.00383811 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001184 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89653 0.00000 0.00007 -0.00002 0.00005 2.89658 R2 2.07040 0.00001 0.00000 0.00001 0.00001 2.07042 R3 2.07062 0.00000 -0.00003 -0.00002 -0.00005 2.07057 R4 2.06869 -0.00001 0.00001 0.00003 0.00003 2.06872 R5 2.94435 -0.00019 0.00046 -0.00030 0.00016 2.94451 R6 2.07729 0.00004 -0.00007 -0.00016 -0.00023 2.07706 R7 2.06457 0.00003 -0.00005 0.00024 0.00018 2.06475 R8 2.88814 0.00003 0.00003 0.00022 0.00025 2.88839 R9 2.88561 0.00001 0.00001 0.00072 0.00073 2.88634 R10 3.55952 -0.00005 0.00003 -0.00296 -0.00293 3.55659 R11 2.07472 0.00002 -0.00005 -0.00006 -0.00010 2.07462 R12 2.06310 -0.00000 0.00001 0.00010 0.00011 2.06322 R13 2.06648 -0.00000 -0.00001 0.00001 -0.00000 2.06648 R14 2.06783 -0.00002 -0.00000 -0.00004 -0.00004 2.06779 R15 2.07475 0.00002 0.00001 0.00001 0.00002 2.07477 R16 2.06679 -0.00002 0.00000 0.00001 0.00002 2.06681 A1 1.91060 0.00000 -0.00010 0.00014 0.00003 1.91063 A2 1.95792 -0.00002 0.00016 -0.00098 -0.00082 1.95710 A3 1.95615 0.00000 0.00006 0.00072 0.00078 1.95693 A4 1.87350 0.00001 -0.00004 -0.00005 -0.00008 1.87341 A5 1.87642 0.00000 -0.00003 0.00000 -0.00003 1.87639 A6 1.88566 0.00001 -0.00006 0.00017 0.00011 1.88578 A7 2.04581 -0.00001 0.00009 -0.00033 -0.00027 2.04554 A8 1.87308 0.00158 0.00250 0.00129 0.00380 1.87688 A9 1.92303 -0.00145 -0.00275 -0.00070 -0.00345 1.91959 A10 1.86267 -0.00005 0.00012 0.00169 0.00178 1.86445 A11 1.90297 0.00004 0.00034 -0.00189 -0.00158 1.90139 A12 1.84471 -0.00003 -0.00012 0.00016 0.00007 1.84478 A13 2.00773 0.00051 0.00104 -0.00145 -0.00045 2.00728 A14 1.94318 0.00007 0.00018 -0.00153 -0.00135 1.94182 A15 1.86962 -0.00001 0.00025 0.00133 0.00155 1.87117 A16 1.95386 -0.00166 -0.00299 0.00020 -0.00278 1.95108 A17 1.82431 0.00129 0.00199 0.00131 0.00328 1.82759 A18 1.85208 -0.00008 -0.00023 0.00061 0.00040 1.85249 A19 1.91837 -0.00003 0.00009 -0.00074 -0.00065 1.91771 A20 1.95056 0.00004 0.00000 0.00062 0.00062 1.95118 A21 1.92453 0.00000 -0.00006 0.00017 0.00012 1.92465 A22 1.89142 -0.00001 0.00001 -0.00011 -0.00010 1.89132 A23 1.88499 0.00002 -0.00003 0.00039 0.00036 1.88536 A24 1.89239 -0.00002 -0.00001 -0.00034 -0.00036 1.89204 A25 1.93858 0.00002 -0.00002 0.00039 0.00037 1.93895 A26 1.90448 -0.00000 -0.00004 -0.00009 -0.00012 1.90435 A27 1.94337 -0.00001 0.00004 -0.00006 -0.00002 1.94335 A28 1.88874 -0.00001 -0.00001 -0.00003 -0.00004 1.88871 A29 1.89442 -0.00000 0.00001 -0.00004 -0.00003 1.89439 A30 1.89292 -0.00001 0.00001 -0.00018 -0.00017 1.89275 D1 3.11569 0.00080 0.00052 0.00134 0.00186 3.11755 D2 1.02208 -0.00036 -0.00157 -0.00164 -0.00323 1.01885 D3 -0.97831 -0.00045 -0.00145 -0.00218 -0.00361 -0.98193 D4 -1.08968 0.00080 0.00050 0.00076 0.00126 -1.08842 D5 3.09989 -0.00036 -0.00158 -0.00223 -0.00383 3.09607 D6 1.09950 -0.00045 -0.00147 -0.00277 -0.00421 1.09529 D7 1.03534 0.00080 0.00059 0.00079 0.00138 1.03672 D8 -1.05827 -0.00036 -0.00149 -0.00219 -0.00370 -1.06198 D9 -3.05866 -0.00045 -0.00138 -0.00273 -0.00409 -3.06276 D10 -0.17454 -0.00372 0.00000 0.00000 -0.00000 -0.17454 D11 -2.42085 -0.00190 0.00313 0.00238 0.00552 -2.41533 D12 1.84465 -0.00183 0.00317 0.00169 0.00485 1.84950 D13 1.92457 -0.00171 0.00336 0.00277 0.00613 1.93070 D14 -0.32174 0.00011 0.00650 0.00515 0.01165 -0.31009 D15 -2.33943 0.00018 0.00653 0.00446 0.01098 -2.32845 D16 -2.37366 -0.00174 0.00345 0.00291 0.00636 -2.36730 D17 1.66321 0.00008 0.00658 0.00529 0.01188 1.67509 D18 -0.35447 0.00014 0.00662 0.00459 0.01121 -0.34326 D19 -1.10559 0.00070 0.00057 0.00211 0.00270 -1.10290 D20 0.99518 0.00069 0.00064 0.00189 0.00254 0.99772 D21 3.10137 0.00069 0.00059 0.00199 0.00258 3.10395 D22 1.13540 -0.00027 -0.00100 -0.00114 -0.00214 1.13326 D23 -3.04701 -0.00027 -0.00093 -0.00137 -0.00229 -3.04931 D24 -0.94082 -0.00028 -0.00099 -0.00127 -0.00225 -0.94308 D25 3.13257 -0.00041 -0.00151 0.00040 -0.00113 3.13143 D26 -1.04985 -0.00042 -0.00144 0.00017 -0.00129 -1.05113 D27 1.05634 -0.00042 -0.00149 0.00027 -0.00124 1.05510 D28 -0.91863 -0.00022 -0.00084 -0.00509 -0.00592 -0.92455 D29 1.16213 -0.00022 -0.00088 -0.00494 -0.00582 1.15632 D30 -3.03217 -0.00023 -0.00087 -0.00526 -0.00612 -3.03829 D31 3.08985 0.00043 0.00017 -0.00195 -0.00178 3.08807 D32 -1.11257 0.00043 0.00013 -0.00180 -0.00168 -1.11425 D33 0.97631 0.00042 0.00014 -0.00212 -0.00199 0.97433 D34 1.10983 -0.00024 -0.00058 -0.00394 -0.00453 1.10530 D35 -3.09260 -0.00024 -0.00063 -0.00379 -0.00443 -3.09703 D36 -1.00371 -0.00025 -0.00062 -0.00411 -0.00473 -1.00845 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.014709 0.001800 NO RMS Displacement 0.003840 0.001200 NO Predicted change in Energy=-5.289657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584350 0.477679 0.755020 2 6 0 0.266470 -0.759053 1.064999 3 6 0 1.442377 -0.580551 2.071612 4 6 0 1.755013 0.866982 2.449935 5 1 0 2.081293 1.422911 1.561263 6 1 0 0.884217 1.372866 2.871643 7 1 0 2.563470 0.900230 3.185534 8 1 0 -1.353489 0.216854 0.019647 9 1 0 -1.098684 0.858420 1.644428 10 1 0 0.011853 1.293040 0.332951 11 1 0 0.707143 -1.103522 0.118826 12 1 0 -0.373064 -1.575882 1.407939 13 6 0 2.690326 -1.326320 1.603256 14 1 0 2.464530 -2.374951 1.387104 15 1 0 3.064121 -0.858957 0.682776 16 1 0 3.482425 -1.289253 2.356519 17 17 0 0.921498 -1.394835 3.686480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532804 0.000000 3 C 2.638349 1.558169 0.000000 4 C 2.914947 2.603421 1.528470 0.000000 5 H 2.940942 2.881115 2.163915 1.097840 0.000000 6 H 2.727296 2.861931 2.183444 1.091807 1.775554 7 H 3.999340 3.539223 2.165729 1.093533 1.773118 8 H 1.095617 2.160885 3.558550 3.998969 3.953337 9 H 1.095696 2.194448 2.951290 2.965215 3.230761 10 H 1.094721 2.193584 2.929110 2.775204 2.410020 11 H 2.138432 1.099134 2.151149 3.227226 3.217417 12 H 2.165193 1.092621 2.174160 3.403241 3.878161 13 C 3.833722 2.546879 1.527386 2.530267 2.816195 14 H 4.222878 2.747061 2.175597 3.484703 3.821120 15 H 3.886277 2.825407 2.153237 2.795618 2.635263 16 H 4.714393 3.505924 2.178354 2.764421 3.154590 17 Cl 3.790428 2.775868 1.882066 2.709171 3.715019 6 7 8 9 10 6 H 0.000000 7 H 1.772514 0.000000 8 H 3.804940 5.082559 0.000000 9 H 2.388013 3.973427 1.765346 0.000000 10 H 2.685582 3.847373 1.766492 1.772613 0.000000 11 H 3.707000 4.106783 2.449374 3.072082 2.504553 12 H 3.523960 4.232517 2.470322 2.551133 3.087795 13 C 3.486608 2.734450 4.608866 4.373943 3.955874 14 H 4.329824 3.737773 4.812968 4.818444 4.536632 15 H 3.811057 3.099869 4.594821 4.604682 3.750974 16 H 3.755384 2.515070 5.578117 5.109416 4.775765 17 Cl 2.885397 2.866068 4.606384 3.650790 4.392982 11 12 13 14 15 11 H 0.000000 12 H 1.746936 0.000000 13 C 2.487205 3.079739 0.000000 14 H 2.512662 2.948031 1.094228 0.000000 15 H 2.435815 3.585259 1.097922 1.775901 0.000000 16 H 3.569868 3.980798 1.093709 1.776124 1.778074 17 Cl 3.585940 2.626864 2.733728 2.937466 3.728302 16 17 16 H 0.000000 17 Cl 2.887610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3307804 2.0364745 1.7980789 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6974419004 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001080 0.001602 0.000516 Rot= 1.000000 -0.000672 0.000159 -0.000221 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.364313070 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002447508 -0.000929122 0.003009240 2 6 0.004580762 0.001454888 -0.005600846 3 6 -0.004656735 -0.000727836 0.005566133 4 6 0.002518279 0.000230939 -0.003004739 5 1 -0.000001435 0.000000447 0.000005220 6 1 -0.000000968 0.000002579 0.000005103 7 1 0.000000880 -0.000005894 0.000006707 8 1 0.000002587 -0.000002327 -0.000013031 9 1 0.000013034 0.000000030 0.000002279 10 1 -0.000006985 -0.000000447 -0.000004716 11 1 -0.000003472 -0.000000250 0.000001546 12 1 -0.000001656 -0.000013956 0.000009494 13 6 0.000005818 0.000003303 0.000005143 14 1 -0.000003994 -0.000000928 -0.000002833 15 1 -0.000000518 -0.000003381 0.000003868 16 1 0.000000408 -0.000002064 0.000001118 17 17 0.000001502 -0.000005981 0.000010312 ------------------------------------------------------------------- Cartesian Forces: Max 0.005600846 RMS 0.001650906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003379453 RMS 0.000649654 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 71 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.38D-06 DEPred=-5.29D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 1.2810D+00 9.6471D-02 Trust test= 1.02D+00 RLast= 3.22D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00346 0.00386 0.00496 0.01203 0.03424 Eigenvalues --- 0.04375 0.04933 0.05161 0.05202 0.05321 Eigenvalues --- 0.05454 0.05672 0.07180 0.07636 0.07908 Eigenvalues --- 0.10763 0.12946 0.13169 0.13430 0.14040 Eigenvalues --- 0.14472 0.15006 0.15895 0.16342 0.16617 Eigenvalues --- 0.17587 0.18575 0.19957 0.23144 0.28319 Eigenvalues --- 0.29525 0.30735 0.33310 0.33443 0.33676 Eigenvalues --- 0.34000 0.34028 0.34120 0.34278 0.34365 Eigenvalues --- 0.34540 0.34694 0.34961 0.360621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.37593092D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97656 0.02344 Iteration 1 RMS(Cart)= 0.00020687 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89658 -0.00000 -0.00000 -0.00001 -0.00002 2.89656 R2 2.07042 0.00001 -0.00000 0.00002 0.00002 2.07043 R3 2.07057 -0.00000 0.00000 -0.00002 -0.00001 2.07055 R4 2.06872 -0.00000 -0.00000 0.00001 0.00001 2.06873 R5 2.94451 0.00001 -0.00000 -0.00003 -0.00003 2.94448 R6 2.07706 -0.00000 0.00001 -0.00001 -0.00000 2.07706 R7 2.06475 0.00001 -0.00000 0.00005 0.00005 2.06480 R8 2.88839 -0.00001 -0.00001 -0.00005 -0.00006 2.88833 R9 2.88634 0.00000 -0.00002 0.00002 0.00000 2.88634 R10 3.55659 0.00001 0.00007 0.00009 0.00015 3.55674 R11 2.07462 -0.00000 0.00000 -0.00002 -0.00002 2.07460 R12 2.06322 0.00000 -0.00000 0.00002 0.00001 2.06323 R13 2.06648 0.00001 0.00000 0.00002 0.00002 2.06649 R14 2.06779 0.00000 0.00000 0.00001 0.00001 2.06780 R15 2.07477 -0.00000 -0.00000 -0.00001 -0.00001 2.07476 R16 2.06681 0.00000 -0.00000 -0.00000 -0.00000 2.06681 A1 1.91063 -0.00000 -0.00000 0.00000 0.00000 1.91063 A2 1.95710 -0.00001 0.00002 -0.00005 -0.00003 1.95707 A3 1.95693 0.00001 -0.00002 0.00003 0.00001 1.95694 A4 1.87341 0.00001 0.00000 0.00012 0.00013 1.87354 A5 1.87639 -0.00001 0.00000 -0.00007 -0.00007 1.87632 A6 1.88578 -0.00000 -0.00000 -0.00003 -0.00003 1.88575 A7 2.04554 0.00002 0.00001 0.00009 0.00010 2.04564 A8 1.87688 0.00136 -0.00009 0.00007 -0.00002 1.87685 A9 1.91959 -0.00132 0.00008 -0.00004 0.00004 1.91963 A10 1.86445 -0.00003 -0.00004 0.00005 0.00001 1.86446 A11 1.90139 0.00005 0.00004 -0.00015 -0.00011 1.90128 A12 1.84478 -0.00002 -0.00000 -0.00003 -0.00003 1.84475 A13 2.00728 0.00047 0.00001 0.00009 0.00010 2.00738 A14 1.94182 0.00005 0.00003 -0.00003 -0.00000 1.94182 A15 1.87117 0.00002 -0.00004 -0.00001 -0.00005 1.87113 A16 1.95108 -0.00146 0.00007 -0.00000 0.00006 1.95115 A17 1.82759 0.00108 -0.00008 0.00004 -0.00004 1.82755 A18 1.85249 -0.00006 -0.00001 -0.00009 -0.00010 1.85239 A19 1.91771 0.00001 0.00002 0.00005 0.00007 1.91778 A20 1.95118 0.00000 -0.00001 0.00002 0.00001 1.95119 A21 1.92465 -0.00001 -0.00000 -0.00008 -0.00009 1.92456 A22 1.89132 -0.00000 0.00000 0.00002 0.00002 1.89134 A23 1.88536 0.00000 -0.00001 0.00004 0.00003 1.88538 A24 1.89204 0.00000 0.00001 -0.00005 -0.00004 1.89200 A25 1.93895 -0.00001 -0.00001 -0.00005 -0.00006 1.93889 A26 1.90435 0.00000 0.00000 0.00002 0.00002 1.90438 A27 1.94335 0.00000 0.00000 0.00002 0.00003 1.94338 A28 1.88871 -0.00000 0.00000 -0.00003 -0.00003 1.88868 A29 1.89439 0.00000 0.00000 0.00001 0.00002 1.89440 A30 1.89275 -0.00000 0.00000 0.00001 0.00002 1.89277 D1 3.11755 0.00070 -0.00004 0.00020 0.00016 3.11771 D2 1.01885 -0.00033 0.00008 0.00002 0.00010 1.01895 D3 -0.98193 -0.00038 0.00008 0.00004 0.00012 -0.98180 D4 -1.08842 0.00071 -0.00003 0.00033 0.00030 -1.08812 D5 3.09607 -0.00033 0.00009 0.00014 0.00023 3.09630 D6 1.09529 -0.00037 0.00010 0.00016 0.00026 1.09554 D7 1.03672 0.00071 -0.00003 0.00028 0.00024 1.03696 D8 -1.06198 -0.00033 0.00009 0.00009 0.00018 -1.06180 D9 -3.06276 -0.00037 0.00010 0.00011 0.00020 -3.06255 D10 -0.17454 -0.00338 0.00000 0.00000 -0.00000 -0.17454 D11 -2.41533 -0.00179 -0.00013 -0.00004 -0.00017 -2.41550 D12 1.84950 -0.00176 -0.00011 0.00009 -0.00002 1.84948 D13 1.93070 -0.00162 -0.00014 0.00019 0.00004 1.93074 D14 -0.31009 -0.00003 -0.00027 0.00015 -0.00012 -0.31022 D15 -2.32845 0.00000 -0.00026 0.00028 0.00002 -2.32842 D16 -2.36730 -0.00163 -0.00015 0.00011 -0.00003 -2.36734 D17 1.67509 -0.00004 -0.00028 0.00008 -0.00020 1.67489 D18 -0.34326 -0.00001 -0.00026 0.00021 -0.00006 -0.34332 D19 -1.10290 0.00061 -0.00006 -0.00004 -0.00010 -1.10300 D20 0.99772 0.00061 -0.00006 0.00003 -0.00003 0.99769 D21 3.10395 0.00061 -0.00006 -0.00007 -0.00013 3.10382 D22 1.13326 -0.00023 0.00005 -0.00002 0.00003 1.13330 D23 -3.04931 -0.00022 0.00005 0.00006 0.00011 -3.04920 D24 -0.94308 -0.00023 0.00005 -0.00004 0.00001 -0.94307 D25 3.13143 -0.00038 0.00003 -0.00010 -0.00008 3.13136 D26 -1.05113 -0.00038 0.00003 -0.00003 -0.00000 -1.05113 D27 1.05510 -0.00039 0.00003 -0.00013 -0.00010 1.05500 D28 -0.92455 -0.00018 0.00014 0.00032 0.00046 -0.92408 D29 1.15632 -0.00019 0.00014 0.00027 0.00041 1.15673 D30 -3.03829 -0.00018 0.00014 0.00032 0.00046 -3.03783 D31 3.08807 0.00036 0.00004 0.00024 0.00028 3.08835 D32 -1.11425 0.00035 0.00004 0.00019 0.00023 -1.11403 D33 0.97433 0.00036 0.00005 0.00024 0.00028 0.97461 D34 1.10530 -0.00017 0.00011 0.00024 0.00035 1.10565 D35 -3.09703 -0.00017 0.00010 0.00019 0.00030 -3.09673 D36 -1.00845 -0.00017 0.00011 0.00024 0.00035 -1.00809 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.520414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5582 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5285 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5274 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8821 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0978 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0918 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.4708 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1338 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1241 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3386 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5093 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0471 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.201 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.537 -DE/DX = 0.0014 ! ! A9 A(1,2,12) 109.9843 -DE/DX = -0.0013 ! ! A10 A(3,2,11) 106.8252 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.9414 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.698 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0088 -DE/DX = 0.0005 ! ! A14 A(2,3,13) 111.2583 -DE/DX = 0.0001 ! ! A15 A(2,3,17) 107.2103 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.7889 -DE/DX = -0.0015 ! ! A17 A(4,3,17) 104.7129 -DE/DX = 0.0011 ! ! A18 A(13,3,17) 106.1397 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 109.8769 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7943 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.2742 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3648 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.023 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.4057 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0936 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.1114 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3458 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2149 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5405 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4465 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.6226 -DE/DX = 0.0007 ! ! D2 D(8,1,2,11) 58.3761 -DE/DX = -0.0003 ! ! D3 D(8,1,2,12) -56.2602 -DE/DX = -0.0004 ! ! D4 D(9,1,2,3) -62.3619 -DE/DX = 0.0007 ! ! D5 D(9,1,2,11) 177.3915 -DE/DX = -0.0003 ! ! D6 D(9,1,2,12) 62.7552 -DE/DX = -0.0004 ! ! D7 D(10,1,2,3) 59.3998 -DE/DX = 0.0007 ! ! D8 D(10,1,2,11) -60.8468 -DE/DX = -0.0003 ! ! D9 D(10,1,2,12) -175.483 -DE/DX = -0.0004 ! ! D10 D(1,2,3,4) -10.0003 -DE/DX = -0.0034 ! ! D11 D(1,2,3,13) -138.3881 -DE/DX = -0.0018 ! ! D12 D(1,2,3,17) 105.9687 -DE/DX = -0.0018 ! ! D13 D(11,2,3,4) 110.6209 -DE/DX = -0.0016 ! ! D14 D(11,2,3,13) -17.767 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -133.4101 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -135.6364 -DE/DX = -0.0016 ! ! D17 D(12,2,3,13) 95.9757 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -19.6675 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.1914 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) 57.1651 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) 177.8433 -DE/DX = 0.0006 ! ! D22 D(13,3,4,5) 64.9311 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -174.7124 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -54.0342 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) 179.418 -DE/DX = -0.0004 ! ! D26 D(17,3,4,6) -60.2255 -DE/DX = -0.0004 ! ! D27 D(17,3,4,7) 60.4527 -DE/DX = -0.0004 ! ! D28 D(2,3,13,14) -52.9726 -DE/DX = -0.0002 ! ! D29 D(2,3,13,15) 66.252 -DE/DX = -0.0002 ! ! D30 D(2,3,13,16) -174.0812 -DE/DX = -0.0002 ! ! D31 D(4,3,13,14) 176.9334 -DE/DX = 0.0004 ! ! D32 D(4,3,13,15) -63.8421 -DE/DX = 0.0004 ! ! D33 D(4,3,13,16) 55.8248 -DE/DX = 0.0004 ! ! D34 D(17,3,13,14) 63.3289 -DE/DX = -0.0002 ! ! D35 D(17,3,13,15) -177.4465 -DE/DX = -0.0002 ! ! D36 D(17,3,13,16) -57.7797 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01181327 RMS(Int)= 0.00788937 Iteration 2 RMS(Cart)= 0.00008590 RMS(Int)= 0.00788921 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00788921 Iteration 1 RMS(Cart)= 0.00792959 RMS(Int)= 0.00528809 Iteration 2 RMS(Cart)= 0.00532386 RMS(Int)= 0.00584171 Iteration 3 RMS(Cart)= 0.00357335 RMS(Int)= 0.00672158 Iteration 4 RMS(Cart)= 0.00239800 RMS(Int)= 0.00746380 Iteration 5 RMS(Cart)= 0.00160908 RMS(Int)= 0.00801076 Iteration 6 RMS(Cart)= 0.00107964 RMS(Int)= 0.00839528 Iteration 7 RMS(Cart)= 0.00072437 RMS(Int)= 0.00866005 Iteration 8 RMS(Cart)= 0.00048599 RMS(Int)= 0.00884045 Iteration 9 RMS(Cart)= 0.00032606 RMS(Int)= 0.00896265 Iteration 10 RMS(Cart)= 0.00021875 RMS(Int)= 0.00904513 Iteration 11 RMS(Cart)= 0.00014676 RMS(Int)= 0.00910069 Iteration 12 RMS(Cart)= 0.00009846 RMS(Int)= 0.00913806 Iteration 13 RMS(Cart)= 0.00006605 RMS(Int)= 0.00916317 Iteration 14 RMS(Cart)= 0.00004432 RMS(Int)= 0.00918004 Iteration 15 RMS(Cart)= 0.00002973 RMS(Int)= 0.00919136 Iteration 16 RMS(Cart)= 0.00001995 RMS(Int)= 0.00919896 Iteration 17 RMS(Cart)= 0.00001338 RMS(Int)= 0.00920406 Iteration 18 RMS(Cart)= 0.00000898 RMS(Int)= 0.00920749 Iteration 19 RMS(Cart)= 0.00000602 RMS(Int)= 0.00920978 Iteration 20 RMS(Cart)= 0.00000404 RMS(Int)= 0.00921133 Iteration 21 RMS(Cart)= 0.00000271 RMS(Int)= 0.00921236 Iteration 22 RMS(Cart)= 0.00000182 RMS(Int)= 0.00921305 Iteration 23 RMS(Cart)= 0.00000122 RMS(Int)= 0.00921352 Iteration 24 RMS(Cart)= 0.00000082 RMS(Int)= 0.00921383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557291 0.484088 0.739368 2 6 0 0.259818 -0.765001 1.088401 3 6 0 1.454466 -0.582280 2.071936 4 6 0 1.725608 0.868365 2.469968 5 1 0 2.027722 1.447456 1.587517 6 1 0 0.843059 1.340863 2.905904 7 1 0 2.538468 0.915271 3.199977 8 1 0 -1.332529 0.221550 0.011024 9 1 0 -1.061904 0.905578 1.615960 10 1 0 0.060926 1.269934 0.293449 11 1 0 0.681879 -1.115780 0.136062 12 1 0 -0.373198 -1.578990 1.449818 13 6 0 2.691403 -1.332774 1.582334 14 1 0 2.458036 -2.380676 1.370690 15 1 0 3.050816 -0.867241 0.655218 16 1 0 3.496631 -1.298247 2.321688 17 17 0 0.961241 -1.386460 3.700615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532878 0.000000 3 C 2.638190 1.558176 0.000000 4 C 2.890376 2.593290 1.528501 0.000000 5 H 2.886127 2.875685 2.164049 1.097879 0.000000 6 H 2.718257 2.842209 2.183529 1.091874 1.775650 7 H 3.977969 3.531899 2.165685 1.093552 1.773163 8 H 1.095630 2.160924 3.558208 3.977057 3.908896 9 H 1.095766 2.194562 2.958675 2.915637 3.136914 10 H 1.094801 2.193734 2.921587 2.769415 2.361020 11 H 2.111657 1.099150 2.151539 3.236250 3.238548 12 H 2.189730 1.092662 2.172745 3.381603 3.865586 13 C 3.816489 2.545377 1.527404 2.562356 2.858352 14 H 4.206856 2.742673 2.175575 3.507297 3.858339 15 H 3.853778 2.826264 2.153282 2.839334 2.696984 16 H 4.702631 3.504612 2.178399 2.802270 3.199310 17 Cl 3.817574 2.775224 1.882172 2.680109 3.692376 6 7 8 9 10 6 H 0.000000 7 H 1.772575 0.000000 8 H 3.790301 5.063131 0.000000 9 H 2.341434 3.933432 1.765489 0.000000 10 H 2.727945 3.835610 1.766519 1.772720 0.000000 11 H 3.705819 4.118211 2.421141 3.052337 2.470219 12 H 3.482098 4.214522 2.496475 2.583601 3.105160 13 C 3.509494 2.773781 4.590966 4.370202 3.918511 14 H 4.337613 3.770414 4.794649 4.821784 4.498171 15 H 3.849091 3.148912 4.562254 4.580434 3.692944 16 H 3.787830 2.566929 5.565046 5.112254 4.744826 17 Cl 2.843206 2.834828 4.632511 3.700316 4.413137 11 12 13 14 15 11 H 0.000000 12 H 1.747485 0.000000 13 C 2.485352 3.077331 0.000000 14 H 2.505794 2.943611 1.094236 0.000000 15 H 2.437859 3.586342 1.097927 1.775888 0.000000 16 H 3.568345 3.976752 1.093722 1.776156 1.778100 17 Cl 3.585714 2.623716 2.735591 2.942348 3.729659 16 17 16 H 0.000000 17 Cl 2.887460 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3736911 2.0180173 1.8013421 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.8816010087 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.45D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004343 -0.011578 0.017351 Rot= 0.999995 0.001193 -0.002811 -0.001273 Ang= 0.38 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362910546 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005342898 -0.001466415 0.005858976 2 6 0.007614745 0.001664456 -0.010181809 3 6 -0.009212647 -0.000379717 0.008072712 4 6 0.007190128 0.000479821 -0.005615015 5 1 0.000305708 0.000462252 0.000190583 6 1 0.000197374 -0.000703345 -0.000246626 7 1 0.000101079 0.000175963 -0.000037952 8 1 -0.000000218 -0.000054014 0.000024824 9 1 -0.000414030 0.000503842 -0.000427444 10 1 0.000168250 -0.000536068 0.000119830 11 1 0.001120926 -0.002553442 0.000883237 12 1 -0.001990903 0.001905259 -0.000356711 13 6 0.000864489 0.003144563 0.000992222 14 1 -0.000443411 0.000325262 0.000179768 15 1 0.000048026 0.000020639 -0.000067114 16 1 0.000180176 0.000029661 -0.000027315 17 17 -0.000386794 -0.003018717 0.000637832 ------------------------------------------------------------------- Cartesian Forces: Max 0.010181809 RMS 0.003140363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007204849 RMS 0.001740078 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 72 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00346 0.00386 0.00496 0.01210 0.03392 Eigenvalues --- 0.04398 0.04937 0.05160 0.05202 0.05322 Eigenvalues --- 0.05454 0.05672 0.07223 0.07612 0.07905 Eigenvalues --- 0.10756 0.12948 0.13167 0.13391 0.14036 Eigenvalues --- 0.14479 0.15004 0.15893 0.16340 0.16626 Eigenvalues --- 0.17587 0.18596 0.19966 0.23065 0.28318 Eigenvalues --- 0.29520 0.30727 0.33313 0.33452 0.33675 Eigenvalues --- 0.34000 0.34027 0.34120 0.34280 0.34366 Eigenvalues --- 0.34540 0.34694 0.34964 0.360641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19019744D-03 EMin= 3.46064070D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03444524 RMS(Int)= 0.00069904 Iteration 2 RMS(Cart)= 0.00082633 RMS(Int)= 0.00015904 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00015904 Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00000942 RMS(Int)= 0.00001041 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00001197 Iteration 4 RMS(Cart)= 0.00000423 RMS(Int)= 0.00001329 Iteration 5 RMS(Cart)= 0.00000283 RMS(Int)= 0.00001426 Iteration 6 RMS(Cart)= 0.00000190 RMS(Int)= 0.00001494 Iteration 7 RMS(Cart)= 0.00000127 RMS(Int)= 0.00001541 Iteration 8 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89672 0.00045 0.00000 0.00091 0.00091 2.89762 R2 2.07044 -0.00000 0.00000 0.00012 0.00012 2.07056 R3 2.07070 0.00004 0.00000 -0.00071 -0.00071 2.06998 R4 2.06887 -0.00034 0.00000 0.00025 0.00025 2.06913 R5 2.94453 0.00175 0.00000 0.00555 0.00555 2.95007 R6 2.07709 0.00048 0.00000 -0.00121 -0.00121 2.07588 R7 2.06483 -0.00038 0.00000 -0.00013 -0.00013 2.06470 R8 2.88845 0.00029 0.00000 0.00012 0.00012 2.88857 R9 2.88638 -0.00155 0.00000 0.00067 0.00067 2.88705 R10 3.55679 0.00194 0.00000 -0.00130 -0.00130 3.55549 R11 2.07469 0.00017 0.00000 -0.00083 -0.00083 2.07386 R12 2.06334 -0.00056 0.00000 0.00035 0.00035 2.06370 R13 2.06651 0.00006 0.00000 0.00004 0.00004 2.06656 R14 2.06781 -0.00025 0.00000 -0.00002 -0.00002 2.06779 R15 2.07478 0.00008 0.00000 0.00002 0.00002 2.07480 R16 2.06684 0.00011 0.00000 0.00006 0.00006 2.06689 A1 1.91058 -0.00018 0.00000 -0.00124 -0.00124 1.90934 A2 1.95710 0.00131 0.00000 0.00122 0.00122 1.95831 A3 1.95697 -0.00088 0.00000 0.00115 0.00115 1.95812 A4 1.87353 -0.00042 0.00000 0.00069 0.00069 1.87422 A5 1.87632 0.00029 0.00000 -0.00106 -0.00106 1.87525 A6 1.88575 -0.00013 0.00000 -0.00085 -0.00085 1.88490 A7 2.04526 0.00173 0.00000 0.00092 0.00056 2.04582 A8 1.84155 0.00357 0.00000 0.03581 0.03579 1.87734 A9 1.95362 -0.00460 0.00000 -0.03888 -0.03878 1.91483 A10 1.86494 -0.00191 0.00000 0.00371 0.00333 1.86827 A11 1.89943 0.00124 0.00000 0.00317 0.00275 1.90218 A12 1.84554 -0.00001 0.00000 -0.00156 -0.00116 1.84438 A13 1.99508 0.00370 0.00000 0.01378 0.01329 2.00837 A14 1.94008 0.00168 0.00000 0.00178 0.00170 1.94178 A15 1.87044 -0.00181 0.00000 0.00463 0.00427 1.87471 A16 1.98902 -0.00707 0.00000 -0.04193 -0.04175 1.94727 A17 1.79943 0.00363 0.00000 0.02916 0.02891 1.82834 A18 1.85423 0.00003 0.00000 -0.00337 -0.00302 1.85121 A19 1.91782 0.00087 0.00000 0.00118 0.00118 1.91901 A20 1.95119 -0.00093 0.00000 0.00042 0.00042 1.95161 A21 1.92453 0.00023 0.00000 -0.00118 -0.00118 1.92335 A22 1.89134 0.00007 0.00000 0.00016 0.00016 1.89150 A23 1.88535 -0.00046 0.00000 0.00029 0.00029 1.88564 A24 1.89202 0.00022 0.00000 -0.00087 -0.00088 1.89115 A25 1.93889 -0.00081 0.00000 -0.00038 -0.00038 1.93851 A26 1.90439 0.00012 0.00000 -0.00041 -0.00041 1.90397 A27 1.94338 0.00030 0.00000 0.00066 0.00066 1.94404 A28 1.88867 0.00025 0.00000 -0.00038 -0.00038 1.88829 A29 1.89441 0.00026 0.00000 0.00038 0.00038 1.89479 A30 1.89277 -0.00011 0.00000 0.00012 0.00012 1.89289 D1 3.09955 0.00058 0.00000 0.01298 0.01293 3.11249 D2 1.02719 -0.00066 0.00000 -0.01872 -0.01894 1.00825 D3 -0.97188 -0.00043 0.00000 -0.01825 -0.01799 -0.98987 D4 -1.10631 0.00075 0.00000 0.01379 0.01374 -1.09257 D5 3.10451 -0.00048 0.00000 -0.01792 -0.01813 3.08638 D6 1.10544 -0.00026 0.00000 -0.01745 -0.01718 1.08826 D7 1.01883 0.00090 0.00000 0.01441 0.01436 1.03319 D8 -1.05354 -0.00034 0.00000 -0.01730 -0.01751 -1.07105 D9 -3.05261 -0.00012 0.00000 -0.01683 -0.01656 -3.06917 D10 -0.08727 -0.00720 0.00000 0.00000 -0.00000 -0.08727 D11 -2.36921 -0.00206 0.00000 0.04545 0.04559 -2.32362 D12 1.89489 -0.00194 0.00000 0.04586 0.04583 1.94071 D13 1.97253 -0.00298 0.00000 0.04924 0.04920 2.02173 D14 -0.30941 0.00217 0.00000 0.09469 0.09479 -0.21463 D15 -2.32850 0.00228 0.00000 0.09510 0.09502 -2.23348 D16 -2.32528 -0.00336 0.00000 0.05083 0.05087 -2.27441 D17 1.67596 0.00179 0.00000 0.09628 0.09646 1.77242 D18 -0.34313 0.00191 0.00000 0.09669 0.09670 -0.24643 D19 -1.11852 0.00087 0.00000 0.01203 0.01214 -1.10637 D20 0.98220 0.00094 0.00000 0.01331 0.01342 0.99562 D21 3.08834 0.00076 0.00000 0.01167 0.01178 3.10012 D22 1.13923 0.00009 0.00000 -0.01216 -0.01200 1.12723 D23 -3.04324 0.00016 0.00000 -0.01088 -0.01072 -3.05396 D24 -0.93710 -0.00002 0.00000 -0.01252 -0.01236 -0.94946 D25 3.14087 -0.00096 0.00000 -0.01807 -0.01834 3.12253 D26 -1.04160 -0.00090 0.00000 -0.01679 -0.01706 -1.05866 D27 1.06454 -0.00108 0.00000 -0.01843 -0.01870 1.04584 D28 -0.91907 0.00058 0.00000 -0.01285 -0.01268 -0.93175 D29 1.16173 0.00047 0.00000 -0.01381 -0.01364 1.14809 D30 -3.03282 0.00060 0.00000 -0.01352 -0.01335 -3.04617 D31 3.07903 0.00014 0.00000 0.00364 0.00359 3.08262 D32 -1.12335 0.00004 0.00000 0.00268 0.00262 -1.12073 D33 0.96529 0.00017 0.00000 0.00297 0.00292 0.96820 D34 1.11001 -0.00069 0.00000 -0.00835 -0.00847 1.10154 D35 -3.09238 -0.00079 0.00000 -0.00932 -0.00943 -3.10181 D36 -1.00374 -0.00067 0.00000 -0.00903 -0.00914 -1.01288 Item Value Threshold Converged? Maximum Force 0.003930 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.128131 0.001800 NO RMS Displacement 0.034391 0.001200 NO Predicted change in Energy=-6.282233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554827 0.483129 0.721333 2 6 0 0.247433 -0.770373 1.090513 3 6 0 1.438341 -0.589116 2.083463 4 6 0 1.736468 0.856609 2.480341 5 1 0 2.044382 1.431360 1.597604 6 1 0 0.864780 1.344316 2.921816 7 1 0 2.553340 0.887991 3.206729 8 1 0 -1.334910 0.216441 -0.000399 9 1 0 -1.051378 0.927704 1.590624 10 1 0 0.070991 1.253291 0.258642 11 1 0 0.662958 -1.183584 0.161364 12 1 0 -0.426116 -1.537677 1.479537 13 6 0 2.691868 -1.303595 1.581231 14 1 0 2.482472 -2.353700 1.355927 15 1 0 3.037198 -0.817495 0.659318 16 1 0 3.498375 -1.259824 2.318744 17 17 0 0.963773 -1.439821 3.693142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533357 0.000000 3 C 2.641558 1.561111 0.000000 4 C 2.912667 2.606898 1.528565 0.000000 5 H 2.902220 2.886832 2.164640 1.097440 0.000000 6 H 2.756638 2.864734 2.184026 1.092061 1.775549 7 H 4.000226 3.541998 2.164900 1.093574 1.773011 8 H 1.095696 2.160486 3.561226 3.999656 3.930555 9 H 1.095389 2.195561 2.956745 2.927241 3.136471 10 H 1.094934 2.195076 2.931567 2.804838 2.391402 11 H 2.138808 1.098510 2.156172 3.269933 3.287712 12 H 2.162197 1.092594 2.177314 3.378015 3.864257 13 C 3.804319 2.549587 1.527759 2.527384 2.810602 14 H 4.204223 2.751866 2.175609 3.482371 3.817985 15 H 3.820748 2.823285 2.153297 2.794753 2.631238 16 H 4.692340 3.509521 2.179207 2.758572 3.142707 17 Cl 3.851692 2.781183 1.881483 2.709526 3.715195 6 7 8 9 10 6 H 0.000000 7 H 1.772185 0.000000 8 H 3.827542 5.084795 0.000000 9 H 2.370085 3.950616 1.765684 0.000000 10 H 2.780446 3.871268 1.765990 1.771975 0.000000 11 H 3.748481 4.139953 2.444937 3.072340 2.509631 12 H 3.471666 4.212388 2.468409 2.545859 3.086616 13 C 3.485234 2.732121 4.585521 4.357830 3.893059 14 H 4.329464 3.733504 4.797671 4.828125 4.475451 15 H 3.809425 3.103563 4.540879 4.541972 3.639654 16 H 3.752474 2.508928 5.560434 5.100558 4.723000 17 Cl 2.890703 2.860425 4.655039 3.753211 4.454851 11 12 13 14 15 11 H 0.000000 12 H 1.746152 0.000000 13 C 2.479294 3.128413 0.000000 14 H 2.471190 3.023418 1.094225 0.000000 15 H 2.453364 3.631249 1.097938 1.775643 0.000000 16 H 3.563662 4.022822 1.093752 1.776412 1.778210 17 Cl 3.553815 2.615610 2.732222 2.933290 3.726991 16 17 16 H 0.000000 17 Cl 2.888871 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3857572 2.0008720 1.7853604 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3956061169 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.004108 0.011707 0.004593 Rot= 0.999981 -0.005760 0.001184 -0.002095 Ang= -0.72 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363536734 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001851847 -0.000468310 0.002436191 2 6 0.003820990 0.000845601 -0.004587630 3 6 -0.003905102 -0.000682051 0.004689135 4 6 0.001985118 0.000342903 -0.002311832 5 1 -0.000006964 -0.000009130 -0.000052298 6 1 0.000021931 -0.000002602 -0.000020427 7 1 -0.000018106 0.000049847 -0.000028495 8 1 -0.000014859 0.000008285 0.000072095 9 1 -0.000071853 -0.000006110 0.000001209 10 1 0.000025717 -0.000010406 0.000008794 11 1 0.000095383 -0.000220657 0.000062935 12 1 -0.000039557 0.000180253 0.000056642 13 6 -0.000070051 0.000009012 -0.000128830 14 1 0.000047447 0.000012622 0.000041553 15 1 0.000010618 0.000017409 -0.000046053 16 1 -0.000005682 0.000038836 -0.000025252 17 17 -0.000023184 -0.000105504 -0.000167738 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689135 RMS 0.001352116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002719803 RMS 0.000526757 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 72 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.26D-04 DEPred=-6.28D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.2810D+00 7.1370D-01 Trust test= 9.97D-01 RLast= 2.38D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00386 0.00496 0.01189 0.03433 Eigenvalues --- 0.04374 0.04932 0.05162 0.05202 0.05319 Eigenvalues --- 0.05457 0.05672 0.07187 0.07645 0.07911 Eigenvalues --- 0.10728 0.12935 0.13167 0.13415 0.14039 Eigenvalues --- 0.14469 0.15006 0.15905 0.16347 0.16607 Eigenvalues --- 0.17579 0.18559 0.19981 0.23158 0.28346 Eigenvalues --- 0.29532 0.30753 0.33350 0.33448 0.33676 Eigenvalues --- 0.33999 0.34031 0.34121 0.34287 0.34370 Eigenvalues --- 0.34540 0.34692 0.34957 0.362051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.82775956D-06 EMin= 3.46415859D-03 Quartic linear search produced a step of 0.06508. Iteration 1 RMS(Cart)= 0.00391852 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00001354 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001169 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89762 0.00001 0.00006 0.00001 0.00006 2.89769 R2 2.07056 -0.00004 0.00001 -0.00011 -0.00010 2.07047 R3 2.06998 0.00003 -0.00005 0.00009 0.00005 2.07003 R4 2.06913 0.00000 0.00002 0.00000 0.00002 2.06914 R5 2.95007 -0.00030 0.00036 -0.00045 -0.00009 2.94998 R6 2.07588 0.00007 -0.00008 -0.00004 -0.00011 2.07577 R7 2.06470 -0.00008 -0.00001 -0.00019 -0.00019 2.06451 R8 2.88857 0.00012 0.00001 0.00057 0.00058 2.88915 R9 2.88705 0.00000 0.00004 0.00059 0.00063 2.88768 R10 3.55549 -0.00009 -0.00008 -0.00295 -0.00304 3.55245 R11 2.07386 0.00003 -0.00005 0.00002 -0.00004 2.07382 R12 2.06370 -0.00003 0.00002 -0.00003 -0.00001 2.06369 R13 2.06656 -0.00003 0.00000 -0.00008 -0.00008 2.06648 R14 2.06779 -0.00003 -0.00000 -0.00009 -0.00009 2.06769 R15 2.07480 0.00005 0.00000 0.00008 0.00008 2.07488 R16 2.06689 -0.00002 0.00000 0.00003 0.00004 2.06693 A1 1.90934 0.00001 -0.00008 0.00016 0.00008 1.90942 A2 1.95831 0.00003 0.00008 -0.00073 -0.00065 1.95766 A3 1.95812 -0.00003 0.00007 0.00065 0.00072 1.95884 A4 1.87422 -0.00005 0.00004 -0.00078 -0.00074 1.87348 A5 1.87525 0.00003 -0.00007 0.00035 0.00028 1.87554 A6 1.88490 0.00002 -0.00006 0.00034 0.00028 1.88518 A7 2.04582 -0.00016 0.00004 -0.00079 -0.00078 2.04504 A8 1.87734 0.00126 0.00233 0.00153 0.00386 1.88120 A9 1.91483 -0.00106 -0.00252 -0.00072 -0.00324 1.91159 A10 1.86827 -0.00007 0.00022 0.00080 0.00098 1.86925 A11 1.90218 0.00012 0.00018 -0.00089 -0.00075 1.90143 A12 1.84438 -0.00003 -0.00008 0.00027 0.00023 1.84461 A13 2.00837 0.00035 0.00087 -0.00136 -0.00054 2.00784 A14 1.94178 0.00001 0.00011 -0.00176 -0.00166 1.94012 A15 1.87471 -0.00003 0.00028 0.00099 0.00124 1.87595 A16 1.94727 -0.00118 -0.00272 0.00029 -0.00242 1.94485 A17 1.82834 0.00096 0.00188 0.00124 0.00311 1.83145 A18 1.85121 -0.00002 -0.00020 0.00109 0.00091 1.85212 A19 1.91901 -0.00007 0.00008 -0.00103 -0.00096 1.91805 A20 1.95161 0.00001 0.00003 0.00040 0.00042 1.95203 A21 1.92335 0.00008 -0.00008 0.00068 0.00061 1.92395 A22 1.89150 0.00001 0.00001 -0.00010 -0.00009 1.89141 A23 1.88564 -0.00001 0.00002 0.00008 0.00009 1.88574 A24 1.89115 -0.00003 -0.00006 -0.00002 -0.00008 1.89107 A25 1.93851 0.00006 -0.00002 0.00057 0.00055 1.93906 A26 1.90397 -0.00001 -0.00003 -0.00011 -0.00014 1.90383 A27 1.94404 -0.00002 0.00004 -0.00016 -0.00012 1.94392 A28 1.88829 -0.00001 -0.00002 0.00024 0.00022 1.88850 A29 1.89479 -0.00002 0.00002 -0.00027 -0.00025 1.89454 A30 1.89289 -0.00000 0.00001 -0.00027 -0.00026 1.89262 D1 3.11249 0.00058 0.00084 0.00171 0.00255 3.11504 D2 1.00825 -0.00021 -0.00123 -0.00000 -0.00125 1.00700 D3 -0.98987 -0.00031 -0.00117 -0.00078 -0.00193 -0.99180 D4 -1.09257 0.00054 0.00089 0.00038 0.00127 -1.09130 D5 3.08638 -0.00025 -0.00118 -0.00134 -0.00253 3.08385 D6 1.08826 -0.00035 -0.00112 -0.00211 -0.00321 1.08505 D7 1.03319 0.00055 0.00093 0.00076 0.00169 1.03488 D8 -1.07105 -0.00023 -0.00114 -0.00096 -0.00211 -1.07316 D9 -3.06917 -0.00033 -0.00108 -0.00173 -0.00279 -3.07196 D10 -0.08727 -0.00272 -0.00000 0.00000 -0.00000 -0.08727 D11 -2.32362 -0.00138 0.00297 0.00236 0.00533 -2.31829 D12 1.94071 -0.00134 0.00298 0.00143 0.00441 1.94512 D13 2.02173 -0.00124 0.00320 0.00210 0.00530 2.02703 D14 -0.21463 0.00010 0.00617 0.00446 0.01064 -0.20399 D15 -2.23348 0.00014 0.00618 0.00353 0.00971 -2.22377 D16 -2.27441 -0.00125 0.00331 0.00239 0.00570 -2.26871 D17 1.77242 0.00009 0.00628 0.00475 0.01104 1.78346 D18 -0.24643 0.00013 0.00629 0.00382 0.01011 -0.23632 D19 -1.10637 0.00053 0.00079 0.00229 0.00309 -1.10329 D20 0.99562 0.00050 0.00087 0.00172 0.00260 0.99822 D21 3.10012 0.00053 0.00077 0.00242 0.00319 3.10332 D22 1.12723 -0.00022 -0.00078 -0.00111 -0.00188 1.12535 D23 -3.05396 -0.00025 -0.00070 -0.00168 -0.00236 -3.05632 D24 -0.94946 -0.00022 -0.00080 -0.00098 -0.00177 -0.95123 D25 3.12253 -0.00027 -0.00119 0.00099 -0.00022 3.12230 D26 -1.05866 -0.00030 -0.00111 0.00042 -0.00071 -1.05937 D27 1.04584 -0.00027 -0.00122 0.00112 -0.00012 1.04572 D28 -0.93175 -0.00018 -0.00083 -0.00687 -0.00768 -0.93943 D29 1.14809 -0.00016 -0.00089 -0.00630 -0.00717 1.14092 D30 -3.04617 -0.00018 -0.00087 -0.00681 -0.00766 -3.05383 D31 3.08262 0.00032 0.00023 -0.00377 -0.00354 3.07908 D32 -1.12073 0.00034 0.00017 -0.00319 -0.00303 -1.12376 D33 0.96820 0.00032 0.00019 -0.00371 -0.00352 0.96468 D34 1.10154 -0.00022 -0.00055 -0.00598 -0.00654 1.09500 D35 -3.10181 -0.00020 -0.00061 -0.00540 -0.00602 -3.10784 D36 -1.01288 -0.00023 -0.00059 -0.00592 -0.00652 -1.01940 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.013073 0.001800 NO RMS Displacement 0.003922 0.001200 NO Predicted change in Energy=-5.049227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551981 0.483855 0.719980 2 6 0 0.247368 -0.771100 1.090678 3 6 0 1.436626 -0.590726 2.085687 4 6 0 1.735244 0.855414 2.481867 5 1 0 2.042141 1.429006 1.598046 6 1 0 0.864126 1.343816 2.923687 7 1 0 2.552860 0.887686 3.207316 8 1 0 -1.332970 0.218129 -0.001047 9 1 0 -1.047911 0.929660 1.589027 10 1 0 0.075087 1.252635 0.256663 11 1 0 0.662249 -1.190502 0.164090 12 1 0 -0.430328 -1.533216 1.482399 13 6 0 2.691323 -1.301664 1.580349 14 1 0 2.485768 -2.353138 1.358155 15 1 0 3.031511 -0.815965 0.656265 16 1 0 3.500328 -1.252948 2.314840 17 17 0 0.963707 -1.445286 3.691927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533391 0.000000 3 C 2.640916 1.561061 0.000000 4 C 2.910962 2.606670 1.528873 0.000000 5 H 2.897202 2.884285 2.164199 1.097421 0.000000 6 H 2.757030 2.865865 2.184595 1.092057 1.775471 7 H 3.998744 3.542177 2.165578 1.093532 1.773023 8 H 1.095643 2.160534 3.560810 3.998116 3.926155 9 H 1.095414 2.195151 2.954855 2.923804 3.130152 10 H 1.094943 2.195624 2.932081 2.804539 2.387408 11 H 2.141690 1.098449 2.156833 3.272489 3.289704 12 H 2.159782 1.092492 2.176640 3.375529 3.860212 13 C 3.800965 2.548371 1.528092 2.525828 2.806833 14 H 4.205201 2.754055 2.176258 3.481497 3.815622 15 H 3.812480 2.818187 2.153517 2.794036 2.627870 16 H 4.688419 3.508917 2.179430 2.754743 3.135759 17 Cl 3.853746 2.781036 1.879875 2.711593 3.716034 6 7 8 9 10 6 H 0.000000 7 H 1.772095 0.000000 8 H 3.827332 5.083460 0.000000 9 H 2.368275 3.947933 1.765183 0.000000 10 H 2.782789 3.870258 1.766137 1.772183 0.000000 11 H 3.752186 4.141799 2.447939 3.074114 2.514408 12 H 3.468463 4.211355 2.466290 2.541365 3.085262 13 C 3.484505 2.731199 4.583178 4.354395 3.888609 14 H 4.329906 3.731868 4.800167 4.828763 4.475072 15 H 3.808334 3.104737 4.533222 4.534196 3.630320 16 H 3.750126 2.505299 5.557712 5.096770 4.716600 17 Cl 2.894685 2.864090 4.656150 3.756217 4.457517 11 12 13 14 15 11 H 0.000000 12 H 1.746172 0.000000 13 C 2.476952 3.131759 0.000000 14 H 2.470372 3.031720 1.094176 0.000000 15 H 2.448656 3.630602 1.097981 1.775778 0.000000 16 H 3.561505 4.027600 1.093772 1.776231 1.778092 17 Cl 3.549848 2.614016 2.732040 2.930419 3.726539 16 17 16 H 0.000000 17 Cl 2.892717 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3888701 2.0001441 1.7852501 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.4215810233 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.48D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001275 0.001682 0.000184 Rot= 1.000000 -0.000653 0.000219 -0.000170 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363541776 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001747407 -0.000470489 0.002162059 2 6 0.003284867 0.000801343 -0.004005806 3 6 -0.003279162 -0.000513063 0.003984708 4 6 0.001758577 0.000219089 -0.002153491 5 1 0.000001564 0.000001751 0.000002895 6 1 -0.000004154 0.000001784 0.000000982 7 1 -0.000000339 -0.000006559 0.000000227 8 1 -0.000004282 0.000000114 -0.000008407 9 1 0.000004407 -0.000002791 -0.000002245 10 1 -0.000004584 -0.000001587 -0.000002707 11 1 -0.000004941 0.000001845 0.000001098 12 1 -0.000007022 -0.000024365 0.000017564 13 6 0.000005600 -0.000000601 0.000010305 14 1 -0.000003706 -0.000000619 -0.000003999 15 1 0.000000726 -0.000002430 0.000002882 16 1 0.000002485 0.000000940 0.000002185 17 17 -0.000002630 -0.000004359 -0.000008252 ------------------------------------------------------------------- Cartesian Forces: Max 0.004005806 RMS 0.001172411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002402060 RMS 0.000461495 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 72 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.04D-06 DEPred=-5.05D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 1.2810D+00 9.5418D-02 Trust test= 9.98D-01 RLast= 3.18D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00346 0.00387 0.00499 0.01166 0.03446 Eigenvalues --- 0.04375 0.04932 0.05172 0.05202 0.05318 Eigenvalues --- 0.05454 0.05674 0.07170 0.07630 0.07910 Eigenvalues --- 0.10757 0.12932 0.13167 0.13411 0.14041 Eigenvalues --- 0.14467 0.15004 0.15904 0.16348 0.16624 Eigenvalues --- 0.17609 0.18535 0.19996 0.23089 0.28411 Eigenvalues --- 0.29533 0.30764 0.33372 0.33448 0.33676 Eigenvalues --- 0.33996 0.34034 0.34120 0.34305 0.34369 Eigenvalues --- 0.34542 0.34691 0.34974 0.362581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.02948658D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97395 0.02605 Iteration 1 RMS(Cart)= 0.00019522 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 0.00001 -0.00000 0.00001 0.00001 2.89770 R2 2.07047 0.00001 0.00000 0.00002 0.00002 2.07048 R3 2.07003 -0.00000 -0.00000 -0.00001 -0.00001 2.07002 R4 2.06914 -0.00000 -0.00000 0.00000 0.00000 2.06914 R5 2.94998 -0.00002 0.00000 -0.00014 -0.00014 2.94984 R6 2.07577 -0.00000 0.00000 -0.00000 0.00000 2.07577 R7 2.06451 0.00003 0.00001 0.00008 0.00009 2.06460 R8 2.88915 -0.00001 -0.00002 -0.00003 -0.00005 2.88910 R9 2.88768 0.00000 -0.00002 0.00003 0.00001 2.88769 R10 3.55245 -0.00000 0.00008 -0.00001 0.00007 3.55252 R11 2.07382 -0.00000 0.00000 -0.00001 -0.00001 2.07382 R12 2.06369 0.00000 0.00000 0.00001 0.00001 2.06370 R13 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 R14 2.06769 0.00000 0.00000 0.00001 0.00001 2.06770 R15 2.07488 -0.00000 -0.00000 -0.00000 -0.00001 2.07488 R16 2.06693 0.00000 -0.00000 0.00000 0.00000 2.06693 A1 1.90942 0.00000 -0.00000 0.00002 0.00002 1.90944 A2 1.95766 -0.00000 0.00002 -0.00003 -0.00001 1.95765 A3 1.95884 0.00000 -0.00002 0.00002 -0.00000 1.95884 A4 1.87348 0.00000 0.00002 0.00002 0.00004 1.87351 A5 1.87554 -0.00001 -0.00001 -0.00003 -0.00003 1.87550 A6 1.88518 -0.00000 -0.00001 0.00000 -0.00000 1.88518 A7 2.04504 0.00003 0.00002 0.00012 0.00014 2.04517 A8 1.88120 0.00095 -0.00010 0.00002 -0.00009 1.88112 A9 1.91159 -0.00094 0.00008 -0.00002 0.00007 1.91166 A10 1.86925 -0.00002 -0.00003 0.00005 0.00003 1.86928 A11 1.90143 0.00002 0.00002 -0.00014 -0.00012 1.90131 A12 1.84461 -0.00001 -0.00001 -0.00004 -0.00004 1.84456 A13 2.00784 0.00034 0.00001 0.00007 0.00009 2.00792 A14 1.94012 0.00004 0.00004 0.00001 0.00005 1.94017 A15 1.87595 0.00000 -0.00003 -0.00010 -0.00013 1.87581 A16 1.94485 -0.00105 0.00006 -0.00003 0.00003 1.94488 A17 1.83145 0.00077 -0.00008 0.00010 0.00002 1.83146 A18 1.85212 -0.00004 -0.00002 -0.00006 -0.00008 1.85204 A19 1.91805 0.00001 0.00002 0.00002 0.00005 1.91810 A20 1.95203 0.00000 -0.00001 0.00001 -0.00000 1.95203 A21 1.92395 -0.00001 -0.00002 -0.00007 -0.00008 1.92387 A22 1.89141 -0.00000 0.00000 0.00002 0.00002 1.89143 A23 1.88574 0.00000 -0.00000 0.00001 0.00001 1.88574 A24 1.89107 0.00000 0.00000 0.00001 0.00001 1.89107 A25 1.93906 -0.00000 -0.00001 -0.00002 -0.00003 1.93902 A26 1.90383 0.00000 0.00000 0.00001 0.00001 1.90385 A27 1.94392 0.00000 0.00000 0.00000 0.00001 1.94392 A28 1.88850 -0.00000 -0.00001 -0.00002 -0.00003 1.88848 A29 1.89454 0.00000 0.00001 0.00003 0.00004 1.89458 A30 1.89262 -0.00000 0.00001 -0.00001 0.00000 1.89262 D1 3.11504 0.00050 -0.00007 0.00007 0.00001 3.11504 D2 1.00700 -0.00024 0.00003 -0.00009 -0.00006 1.00694 D3 -0.99180 -0.00026 0.00005 -0.00004 0.00001 -0.99180 D4 -1.09130 0.00050 -0.00003 0.00009 0.00005 -1.09124 D5 3.08385 -0.00024 0.00007 -0.00008 -0.00001 3.08384 D6 1.08505 -0.00026 0.00008 -0.00003 0.00005 1.08510 D7 1.03488 0.00050 -0.00004 0.00008 0.00004 1.03491 D8 -1.07316 -0.00024 0.00006 -0.00008 -0.00002 -1.07319 D9 -3.07196 -0.00026 0.00007 -0.00003 0.00004 -3.07193 D10 -0.08727 -0.00240 0.00000 0.00000 0.00000 -0.08727 D11 -2.31829 -0.00127 -0.00014 -0.00003 -0.00017 -2.31846 D12 1.94512 -0.00124 -0.00011 0.00009 -0.00002 1.94510 D13 2.02703 -0.00115 -0.00014 0.00014 0.00000 2.02703 D14 -0.20399 -0.00002 -0.00028 0.00011 -0.00016 -0.20416 D15 -2.22377 0.00000 -0.00025 0.00024 -0.00002 -2.22379 D16 -2.26871 -0.00116 -0.00015 0.00005 -0.00009 -2.26880 D17 1.78346 -0.00003 -0.00029 0.00003 -0.00026 1.78320 D18 -0.23632 -0.00000 -0.00026 0.00015 -0.00011 -0.23643 D19 -1.10329 0.00043 -0.00008 -0.00016 -0.00024 -1.10353 D20 0.99822 0.00043 -0.00007 -0.00011 -0.00018 0.99804 D21 3.10332 0.00043 -0.00008 -0.00015 -0.00023 3.10309 D22 1.12535 -0.00016 0.00005 -0.00012 -0.00007 1.12529 D23 -3.05632 -0.00016 0.00006 -0.00007 -0.00000 -3.05633 D24 -0.95123 -0.00016 0.00005 -0.00010 -0.00005 -0.95128 D25 3.12230 -0.00027 0.00001 -0.00014 -0.00014 3.12217 D26 -1.05937 -0.00027 0.00002 -0.00010 -0.00008 -1.05945 D27 1.04572 -0.00027 0.00000 -0.00013 -0.00012 1.04560 D28 -0.93943 -0.00012 0.00020 0.00024 0.00044 -0.93900 D29 1.14092 -0.00013 0.00019 0.00020 0.00039 1.14131 D30 -3.05383 -0.00013 0.00020 0.00021 0.00041 -3.05343 D31 3.07908 0.00025 0.00009 0.00015 0.00025 3.07933 D32 -1.12376 0.00025 0.00008 0.00012 0.00020 -1.12356 D33 0.96468 0.00025 0.00009 0.00013 0.00022 0.96490 D34 1.09500 -0.00012 0.00017 0.00009 0.00026 1.09526 D35 -3.10784 -0.00012 0.00016 0.00005 0.00021 -3.10762 D36 -1.01940 -0.00012 0.00017 0.00006 0.00023 -1.01917 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.354198D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5611 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0925 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5289 -DE/DX = 0.0 ! ! R9 R(3,13) 1.5281 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8799 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0921 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,15) 1.098 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.4016 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1659 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.2333 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3424 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4603 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.0131 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.1719 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.785 -DE/DX = 0.001 ! ! A9 A(1,2,12) 109.526 -DE/DX = -0.0009 ! ! A10 A(3,2,11) 107.1003 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.9438 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.6882 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0407 -DE/DX = 0.0003 ! ! A14 A(2,3,13) 111.1607 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.4838 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.4316 -DE/DX = -0.001 ! ! A17 A(4,3,17) 104.9341 -DE/DX = 0.0008 ! ! A18 A(13,3,17) 106.1188 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.8961 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.843 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.2343 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3698 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0448 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.3501 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.0997 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.0817 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.3782 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.2034 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5492 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4392 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.4785 -DE/DX = 0.0005 ! ! D2 D(8,1,2,11) 57.6968 -DE/DX = -0.0002 ! ! D3 D(8,1,2,12) -56.8261 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -62.5268 -DE/DX = 0.0005 ! ! D5 D(9,1,2,11) 176.6915 -DE/DX = -0.0002 ! ! D6 D(9,1,2,12) 62.1686 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 59.294 -DE/DX = 0.0005 ! ! D8 D(10,1,2,11) -61.4877 -DE/DX = -0.0002 ! ! D9 D(10,1,2,12) -176.0106 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -5.0003 -DE/DX = -0.0024 ! ! D11 D(1,2,3,13) -132.8282 -DE/DX = -0.0013 ! ! D12 D(1,2,3,17) 111.447 -DE/DX = -0.0012 ! ! D13 D(11,2,3,4) 116.14 -DE/DX = -0.0012 ! ! D14 D(11,2,3,13) -11.6879 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -127.4127 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -129.9875 -DE/DX = -0.0012 ! ! D17 D(12,2,3,13) 102.1846 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -13.5402 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.2136 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) 57.194 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 177.8069 -DE/DX = 0.0004 ! ! D22 D(13,3,4,5) 64.4779 -DE/DX = -0.0002 ! ! D23 D(13,3,4,6) -175.1144 -DE/DX = -0.0002 ! ! D24 D(13,3,4,7) -54.5016 -DE/DX = -0.0002 ! ! D25 D(17,3,4,5) 178.8948 -DE/DX = -0.0003 ! ! D26 D(17,3,4,6) -60.6975 -DE/DX = -0.0003 ! ! D27 D(17,3,4,7) 59.9154 -DE/DX = -0.0003 ! ! D28 D(2,3,13,14) -53.8255 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 65.3697 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -174.9717 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 176.4183 -DE/DX = 0.0003 ! ! D32 D(4,3,13,15) -64.3865 -DE/DX = 0.0003 ! ! D33 D(4,3,13,16) 55.2722 -DE/DX = 0.0003 ! ! D34 D(17,3,13,14) 62.739 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -178.0659 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -58.4072 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01179291 RMS(Int)= 0.00788672 Iteration 2 RMS(Cart)= 0.00008558 RMS(Int)= 0.00788656 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00788656 Iteration 1 RMS(Cart)= 0.00791085 RMS(Int)= 0.00528259 Iteration 2 RMS(Cart)= 0.00530768 RMS(Int)= 0.00583604 Iteration 3 RMS(Cart)= 0.00355997 RMS(Int)= 0.00671483 Iteration 4 RMS(Cart)= 0.00238729 RMS(Int)= 0.00745547 Iteration 5 RMS(Cart)= 0.00160071 RMS(Int)= 0.00800079 Iteration 6 RMS(Cart)= 0.00107322 RMS(Int)= 0.00838385 Iteration 7 RMS(Cart)= 0.00071952 RMS(Int)= 0.00864741 Iteration 8 RMS(Cart)= 0.00048237 RMS(Int)= 0.00882684 Iteration 9 RMS(Cart)= 0.00032338 RMS(Int)= 0.00894828 Iteration 10 RMS(Cart)= 0.00021679 RMS(Int)= 0.00903019 Iteration 11 RMS(Cart)= 0.00014533 RMS(Int)= 0.00908532 Iteration 12 RMS(Cart)= 0.00009743 RMS(Int)= 0.00912237 Iteration 13 RMS(Cart)= 0.00006531 RMS(Int)= 0.00914725 Iteration 14 RMS(Cart)= 0.00004378 RMS(Int)= 0.00916395 Iteration 15 RMS(Cart)= 0.00002935 RMS(Int)= 0.00917515 Iteration 16 RMS(Cart)= 0.00001968 RMS(Int)= 0.00918267 Iteration 17 RMS(Cart)= 0.00001319 RMS(Int)= 0.00918770 Iteration 18 RMS(Cart)= 0.00000884 RMS(Int)= 0.00919108 Iteration 19 RMS(Cart)= 0.00000593 RMS(Int)= 0.00919335 Iteration 20 RMS(Cart)= 0.00000397 RMS(Int)= 0.00919487 Iteration 21 RMS(Cart)= 0.00000266 RMS(Int)= 0.00919589 Iteration 22 RMS(Cart)= 0.00000179 RMS(Int)= 0.00919657 Iteration 23 RMS(Cart)= 0.00000120 RMS(Int)= 0.00919703 Iteration 24 RMS(Cart)= 0.00000080 RMS(Int)= 0.00919733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525429 0.488399 0.703441 2 6 0 0.240659 -0.774824 1.114454 3 6 0 1.448677 -0.591189 2.085917 4 6 0 1.707365 0.856717 2.503294 5 1 0 1.990296 1.453330 1.626692 6 1 0 0.825572 1.311860 2.959386 7 1 0 2.529305 0.901594 3.223179 8 1 0 -1.312366 0.220697 -0.010373 9 1 0 -1.010450 0.973850 1.557361 10 1 0 0.121907 1.225863 0.217465 11 1 0 0.636709 -1.200185 0.182338 12 1 0 -0.429816 -1.533628 1.524763 13 6 0 2.691372 -1.307414 1.558780 14 1 0 2.477598 -2.358109 1.340655 15 1 0 3.017170 -0.823442 0.628616 16 1 0 3.513432 -1.261754 2.278856 17 17 0 1.003147 -1.436109 3.705104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533479 0.000000 3 C 2.640804 1.561016 0.000000 4 C 2.891453 2.596542 1.528907 0.000000 5 H 2.848220 2.878939 2.164323 1.097464 0.000000 6 H 2.755464 2.846076 2.184675 1.092123 1.775575 7 H 3.981358 3.534827 2.165530 1.093542 1.773052 8 H 1.095657 2.160598 3.560470 3.980178 3.886765 9 H 1.095485 2.195291 2.962436 2.880109 3.039603 10 H 1.095021 2.195778 2.924570 2.806236 2.351284 11 H 2.115048 1.098466 2.157262 3.280852 3.310513 12 H 2.184561 1.092553 2.175275 3.352434 3.845679 13 C 3.782111 2.546973 1.528117 2.558094 2.849180 14 H 4.186505 2.749882 2.176258 3.504297 3.853095 15 H 3.778430 2.819116 2.153564 2.837771 2.689668 16 H 4.675187 3.507702 2.179471 2.792879 3.180714 17 Cl 3.879466 2.780315 1.879935 2.682782 3.693659 6 7 8 9 10 6 H 0.000000 7 H 1.772177 0.000000 8 H 3.818493 5.067338 0.000000 9 H 2.334716 3.912804 1.765272 0.000000 10 H 2.832078 3.864587 1.766185 1.772305 0.000000 11 H 3.749404 4.152843 2.419697 3.054545 2.480315 12 H 3.425047 4.191816 2.492627 2.574033 3.102937 13 C 3.507635 2.770597 4.563692 4.348293 3.849516 14 H 4.337989 3.764603 4.779052 4.828601 4.433474 15 H 3.846440 3.153652 4.499268 4.507166 3.570888 16 H 3.783015 2.557406 5.543154 5.097449 4.684017 17 Cl 2.852887 2.833066 4.680959 3.804638 4.475076 11 12 13 14 15 11 H 0.000000 12 H 1.746643 0.000000 13 C 2.475426 3.129560 0.000000 14 H 2.464013 3.027659 1.094183 0.000000 15 H 2.451060 3.631687 1.097989 1.775765 0.000000 16 H 3.560157 4.023901 1.093790 1.776279 1.778113 17 Cl 3.549622 2.610897 2.733747 2.935082 3.727791 16 17 16 H 0.000000 17 Cl 2.892423 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4315537 1.9825781 1.7886881 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.5961756533 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.46D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= -0.004226 -0.011099 0.016667 Rot= 0.999995 0.001188 -0.002746 -0.001342 Ang= 0.38 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.362414989 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004542164 -0.000771651 0.005093555 2 6 0.006339336 0.000655009 -0.008630519 3 6 -0.007816936 -0.000300390 0.006539598 4 6 0.006295553 0.000493379 -0.004890518 5 1 0.000268736 0.000464631 0.000177718 6 1 0.000141989 -0.000708913 -0.000244152 7 1 0.000098773 0.000176846 -0.000035639 8 1 0.000004320 -0.000048989 0.000022980 9 1 -0.000348398 0.000505702 -0.000433644 10 1 0.000197177 -0.000520820 0.000127351 11 1 0.001012926 -0.002537065 0.001027155 12 1 -0.001913054 0.002014058 -0.000403907 13 6 0.000812960 0.003185950 0.001015077 14 1 -0.000446690 0.000323854 0.000204513 15 1 0.000054767 0.000027530 -0.000075595 16 1 0.000182462 0.000050219 -0.000031366 17 17 -0.000341756 -0.003009349 0.000537390 ------------------------------------------------------------------- Cartesian Forces: Max 0.008630519 RMS 0.002693349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006520721 RMS 0.001555865 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 73 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00346 0.00387 0.00499 0.01171 0.03416 Eigenvalues --- 0.04398 0.04936 0.05171 0.05203 0.05319 Eigenvalues --- 0.05454 0.05674 0.07214 0.07602 0.07908 Eigenvalues --- 0.10751 0.12932 0.13164 0.13374 0.14038 Eigenvalues --- 0.14475 0.15002 0.15901 0.16346 0.16633 Eigenvalues --- 0.17608 0.18554 0.20011 0.23016 0.28408 Eigenvalues --- 0.29529 0.30756 0.33375 0.33456 0.33676 Eigenvalues --- 0.33996 0.34033 0.34120 0.34306 0.34370 Eigenvalues --- 0.34542 0.34691 0.34976 0.362571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22530403D-03 EMin= 3.46118698D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03592288 RMS(Int)= 0.00077102 Iteration 2 RMS(Cart)= 0.00091573 RMS(Int)= 0.00017351 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00017351 Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00001200 Iteration 4 RMS(Cart)= 0.00000423 RMS(Int)= 0.00001332 Iteration 5 RMS(Cart)= 0.00000283 RMS(Int)= 0.00001429 Iteration 6 RMS(Cart)= 0.00000189 RMS(Int)= 0.00001497 Iteration 7 RMS(Cart)= 0.00000127 RMS(Int)= 0.00001544 Iteration 8 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89785 0.00037 0.00000 0.00105 0.00105 2.89890 R2 2.07049 -0.00001 0.00000 0.00010 0.00010 2.07060 R3 2.07017 0.00004 0.00000 -0.00078 -0.00078 2.06938 R4 2.06929 -0.00029 0.00000 0.00035 0.00035 2.06964 R5 2.94989 0.00149 0.00000 0.00373 0.00373 2.95362 R6 2.07580 0.00048 0.00000 -0.00124 -0.00124 2.07456 R7 2.06463 -0.00038 0.00000 0.00030 0.00030 2.06493 R8 2.88922 0.00019 0.00000 0.00024 0.00024 2.88945 R9 2.88772 -0.00157 0.00000 0.00102 0.00102 2.88875 R10 3.55256 0.00190 0.00000 -0.00364 -0.00364 3.54893 R11 2.07391 0.00018 0.00000 -0.00085 -0.00085 2.07305 R12 2.06381 -0.00051 0.00000 0.00045 0.00045 2.06426 R13 2.06649 0.00006 0.00000 -0.00002 -0.00002 2.06647 R14 2.06771 -0.00026 0.00000 -0.00007 -0.00007 2.06764 R15 2.07490 0.00009 0.00000 0.00008 0.00008 2.07498 R16 2.06696 0.00012 0.00000 0.00013 0.00013 2.06709 A1 1.90939 -0.00016 0.00000 -0.00074 -0.00074 1.90865 A2 1.95768 0.00128 0.00000 0.00056 0.00056 1.95824 A3 1.95886 -0.00092 0.00000 0.00119 0.00119 1.96005 A4 1.87351 -0.00040 0.00000 0.00040 0.00040 1.87391 A5 1.87550 0.00030 0.00000 -0.00098 -0.00098 1.87452 A6 1.88519 -0.00011 0.00000 -0.00052 -0.00052 1.88467 A7 2.04485 0.00129 0.00000 -0.00051 -0.00092 2.04394 A8 1.84593 0.00323 0.00000 0.03751 0.03750 1.88342 A9 1.94572 -0.00403 0.00000 -0.03987 -0.03980 1.90592 A10 1.86985 -0.00179 0.00000 0.00449 0.00411 1.87396 A11 1.89958 0.00133 0.00000 0.00240 0.00190 1.90148 A12 1.84522 -0.00002 0.00000 -0.00087 -0.00043 1.84479 A13 1.99570 0.00326 0.00000 0.01265 0.01211 2.00781 A14 1.93854 0.00180 0.00000 0.00148 0.00136 1.93990 A15 1.87521 -0.00181 0.00000 0.00429 0.00391 1.87912 A16 1.98280 -0.00652 0.00000 -0.04319 -0.04301 1.93979 A17 1.80349 0.00332 0.00000 0.03140 0.03117 1.83466 A18 1.85374 0.00005 0.00000 -0.00254 -0.00215 1.85159 A19 1.91813 0.00086 0.00000 0.00068 0.00068 1.91881 A20 1.95203 -0.00099 0.00000 0.00040 0.00040 1.95243 A21 1.92383 0.00025 0.00000 -0.00101 -0.00101 1.92283 A22 1.89143 0.00009 0.00000 0.00026 0.00026 1.89169 A23 1.88572 -0.00045 0.00000 0.00048 0.00048 1.88619 A24 1.89110 0.00024 0.00000 -0.00080 -0.00080 1.89030 A25 1.93902 -0.00082 0.00000 -0.00015 -0.00015 1.93886 A26 1.90386 0.00013 0.00000 -0.00042 -0.00042 1.90343 A27 1.94392 0.00029 0.00000 0.00053 0.00053 1.94445 A28 1.88847 0.00026 0.00000 -0.00029 -0.00029 1.88817 A29 1.89459 0.00026 0.00000 0.00047 0.00047 1.89505 A30 1.89262 -0.00012 0.00000 -0.00015 -0.00015 1.89247 D1 3.09693 0.00037 0.00000 0.01807 0.01801 3.11493 D2 1.01529 -0.00054 0.00000 -0.01536 -0.01559 0.99970 D3 -0.98202 -0.00035 0.00000 -0.01587 -0.01557 -0.99760 D4 -1.10938 0.00058 0.00000 0.01843 0.01837 -1.09102 D5 3.09216 -0.00033 0.00000 -0.01500 -0.01523 3.07693 D6 1.09485 -0.00015 0.00000 -0.01551 -0.01521 1.07964 D7 1.01682 0.00069 0.00000 0.01904 0.01897 1.03579 D8 -1.06482 -0.00022 0.00000 -0.01440 -0.01462 -1.07944 D9 -3.06213 -0.00004 0.00000 -0.01490 -0.01461 -3.07674 D10 -0.00000 -0.00611 0.00000 0.00000 -0.00000 -0.00000 D11 -2.27227 -0.00145 0.00000 0.04836 0.04851 -2.22376 D12 1.99047 -0.00142 0.00000 0.04812 0.04808 2.03855 D13 2.06884 -0.00248 0.00000 0.05138 0.05134 2.12017 D14 -0.20342 0.00218 0.00000 0.09975 0.09985 -0.10358 D15 -2.22388 0.00221 0.00000 0.09950 0.09942 -2.12446 D16 -2.22677 -0.00277 0.00000 0.05383 0.05387 -2.17290 D17 1.78415 0.00190 0.00000 0.10219 0.10238 1.88653 D18 -0.23630 0.00193 0.00000 0.10195 0.10195 -0.13435 D19 -1.11908 0.00068 0.00000 0.01554 0.01565 -1.10343 D20 0.98252 0.00073 0.00000 0.01658 0.01670 0.99922 D21 3.08757 0.00054 0.00000 0.01515 0.01526 3.10284 D22 1.13117 0.00019 0.00000 -0.01097 -0.01079 1.12038 D23 -3.05042 0.00024 0.00000 -0.00992 -0.00974 -3.06016 D24 -0.94537 0.00006 0.00000 -0.01135 -0.01118 -0.95654 D25 3.13176 -0.00081 0.00000 -0.01538 -0.01567 3.11609 D26 -1.04982 -0.00076 0.00000 -0.01433 -0.01462 -1.06445 D27 1.05523 -0.00094 0.00000 -0.01577 -0.01606 1.03917 D28 -0.93407 0.00055 0.00000 -0.01581 -0.01563 -0.94970 D29 1.14622 0.00045 0.00000 -0.01653 -0.01635 1.12987 D30 -3.04850 0.00058 0.00000 -0.01666 -0.01648 -3.06498 D31 3.07011 0.00010 0.00000 0.00318 0.00311 3.07321 D32 -1.13279 0.00000 0.00000 0.00245 0.00238 -1.13040 D33 0.95567 0.00013 0.00000 0.00232 0.00225 0.95793 D34 1.09961 -0.00065 0.00000 -0.01140 -0.01151 1.08810 D35 -3.10328 -0.00074 0.00000 -0.01212 -0.01223 -3.11552 D36 -1.01482 -0.00062 0.00000 -0.01225 -0.01236 -1.02719 Item Value Threshold Converged? Maximum Force 0.003856 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.130777 0.001800 NO RMS Displacement 0.035885 0.001200 NO Predicted change in Energy=-6.504546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519332 0.486740 0.685683 2 6 0 0.228783 -0.781307 1.116545 3 6 0 1.431431 -0.599849 2.098202 4 6 0 1.716084 0.844072 2.512934 5 1 0 2.002239 1.436050 1.634803 6 1 0 0.845245 1.313536 2.976071 7 1 0 2.543517 0.875070 3.227219 8 1 0 -1.314666 0.217668 -0.018327 9 1 0 -0.990922 0.996698 1.532278 10 1 0 0.135902 1.204601 0.180880 11 1 0 0.614727 -1.269390 0.212107 12 1 0 -0.482067 -1.487151 1.553003 13 6 0 2.691103 -1.276930 1.558214 14 1 0 2.503640 -2.329689 1.326448 15 1 0 3.001010 -0.772397 0.633511 16 1 0 3.514351 -1.219375 2.276178 17 17 0 1.004104 -1.492690 3.694181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534034 0.000000 3 C 2.642227 1.562990 0.000000 4 C 2.909230 2.608414 1.529032 0.000000 5 H 2.856631 2.886244 2.164589 1.097013 0.000000 6 H 2.791333 2.868140 2.185248 1.092361 1.775569 7 H 3.998906 3.543518 2.164902 1.093530 1.772983 8 H 1.095712 2.160583 3.562173 3.998139 3.901173 9 H 1.095070 2.195863 2.955846 2.883203 3.026970 10 H 1.095209 2.197254 2.934375 2.839971 2.377114 11 H 2.143445 1.097810 2.161630 3.312630 3.356881 12 H 2.156358 1.092712 2.178536 3.344837 3.837130 13 C 3.765467 2.550242 1.528659 2.522063 2.800118 14 H 4.181054 2.759805 2.176599 3.478614 3.811466 15 H 3.739112 2.814008 2.153757 2.792175 2.622473 16 H 4.659518 3.511639 2.180377 2.747296 3.122359 17 Cl 3.910251 2.784133 1.878010 2.713433 3.716830 6 7 8 9 10 6 H 0.000000 7 H 1.771851 0.000000 8 H 3.851306 5.084419 0.000000 9 H 2.357209 3.921718 1.765240 0.000000 10 H 2.885850 3.896843 1.765748 1.771788 0.000000 11 H 3.790005 4.172510 2.446834 3.075079 2.520094 12 H 3.410385 4.187749 2.463475 2.535521 3.083851 13 C 3.482531 2.727354 4.556917 4.327513 3.818913 14 H 4.329506 3.726258 4.782982 4.828994 4.405646 15 H 3.806051 3.106569 4.475509 4.457914 3.510304 16 H 3.745613 2.496737 5.536177 5.075613 4.656163 17 Cl 2.901004 2.862540 4.699440 3.853700 4.513584 11 12 13 14 15 11 H 0.000000 12 H 1.745961 0.000000 13 C 2.474551 3.180130 0.000000 14 H 2.435977 3.110570 1.094148 0.000000 15 H 2.473647 3.672623 1.098031 1.775584 0.000000 16 H 3.559594 4.070140 1.093856 1.776604 1.778107 17 Cl 3.510885 2.606411 2.730361 2.924950 3.724803 16 17 16 H 0.000000 17 Cl 2.895993 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4464465 1.9688242 1.7742904 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.2213599680 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.005576 0.012759 0.002911 Rot= 0.999977 -0.006189 0.001489 -0.002157 Ang= -0.77 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -657.363061783 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001031953 -0.000165027 0.001364183 2 6 0.002064471 0.000309085 -0.002621021 3 6 -0.002158128 -0.000346733 0.002653682 4 6 0.001060783 0.000224626 -0.001264091 5 1 -0.000019767 -0.000005475 -0.000029027 6 1 0.000031690 0.000009805 -0.000003807 7 1 -0.000008557 0.000049125 0.000013116 8 1 0.000018478 -0.000011833 0.000031215 9 1 -0.000019954 0.000012940 0.000024694 10 1 0.000006705 -0.000005862 0.000001209 11 1 0.000096061 -0.000239738 0.000071032 12 1 0.000006307 0.000223808 0.000009450 13 6 -0.000073039 0.000039035 -0.000149145 14 1 0.000040034 0.000006408 0.000037896 15 1 0.000008343 0.000001169 -0.000036721 16 1 -0.000024567 0.000017931 -0.000031128 17 17 0.000003095 -0.000119264 -0.000071536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653682 RMS 0.000753534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486497 RMS 0.000291390 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 73 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.47D-04 DEPred=-6.50D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.2810D+00 7.4951D-01 Trust test= 9.94D-01 RLast= 2.50D-01 DXMaxT set to 7.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00387 0.00499 0.01164 0.03454 Eigenvalues --- 0.04372 0.04930 0.05170 0.05202 0.05315 Eigenvalues --- 0.05456 0.05674 0.07153 0.07639 0.07911 Eigenvalues --- 0.10699 0.12926 0.13168 0.13420 0.14039 Eigenvalues --- 0.14464 0.15009 0.15911 0.16348 0.16619 Eigenvalues --- 0.17605 0.18539 0.20052 0.23119 0.28426 Eigenvalues --- 0.29526 0.30783 0.33389 0.33439 0.33677 Eigenvalues --- 0.33996 0.34035 0.34120 0.34309 0.34368 Eigenvalues --- 0.34542 0.34691 0.34961 0.363291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.53995479D-06 EMin= 3.46436325D-03 Quartic linear search produced a step of 0.06625. Iteration 1 RMS(Cart)= 0.00370110 RMS(Int)= 0.00001554 Iteration 2 RMS(Cart)= 0.00001249 RMS(Int)= 0.00001290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001290 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89890 -0.00004 0.00007 -0.00017 -0.00010 2.89880 R2 2.07060 -0.00003 0.00001 -0.00007 -0.00006 2.07053 R3 2.06938 0.00003 -0.00005 0.00009 0.00003 2.06942 R4 2.06964 0.00000 0.00002 0.00001 0.00004 2.06968 R5 2.95362 -0.00019 0.00025 -0.00026 -0.00001 2.95361 R6 2.07456 0.00008 -0.00008 0.00003 -0.00006 2.07450 R7 2.06493 -0.00015 0.00002 -0.00034 -0.00032 2.06461 R8 2.88945 0.00011 0.00002 0.00040 0.00042 2.88987 R9 2.88875 -0.00001 0.00007 0.00055 0.00061 2.88936 R10 3.54893 -0.00000 -0.00024 -0.00210 -0.00234 3.54658 R11 2.07305 0.00001 -0.00006 -0.00003 -0.00009 2.07297 R12 2.06426 -0.00002 0.00003 -0.00000 0.00003 2.06429 R13 2.06647 0.00000 -0.00000 0.00002 0.00002 2.06649 R14 2.06764 -0.00002 -0.00000 -0.00005 -0.00006 2.06758 R15 2.07498 0.00003 0.00001 0.00003 0.00003 2.07501 R16 2.06709 -0.00004 0.00001 -0.00003 -0.00002 2.06707 A1 1.90865 -0.00002 -0.00005 -0.00001 -0.00006 1.90859 A2 1.95824 0.00001 0.00004 -0.00079 -0.00076 1.95748 A3 1.96005 -0.00001 0.00008 0.00071 0.00079 1.96084 A4 1.87391 0.00000 0.00003 -0.00015 -0.00012 1.87379 A5 1.87452 0.00002 -0.00006 0.00010 0.00004 1.87456 A6 1.88467 0.00000 -0.00003 0.00014 0.00010 1.88477 A7 2.04394 -0.00008 -0.00006 -0.00039 -0.00048 2.04345 A8 1.88342 0.00076 0.00248 0.00159 0.00407 1.88750 A9 1.90592 -0.00061 -0.00264 -0.00071 -0.00335 1.90257 A10 1.87396 -0.00009 0.00027 0.00050 0.00074 1.87470 A11 1.90148 0.00008 0.00013 -0.00102 -0.00093 1.90055 A12 1.84479 -0.00002 -0.00003 0.00015 0.00016 1.84495 A13 2.00781 0.00024 0.00080 -0.00095 -0.00019 2.00762 A14 1.93990 -0.00011 0.00009 -0.00216 -0.00208 1.93782 A15 1.87912 0.00001 0.00026 0.00122 0.00146 1.88058 A16 1.93979 -0.00060 -0.00285 0.00076 -0.00208 1.93771 A17 1.83466 0.00051 0.00206 0.00076 0.00281 1.83747 A18 1.85159 0.00000 -0.00014 0.00074 0.00063 1.85222 A19 1.91881 -0.00005 0.00004 -0.00073 -0.00069 1.91812 A20 1.95243 0.00003 0.00003 0.00044 0.00047 1.95289 A21 1.92283 0.00008 -0.00007 0.00058 0.00052 1.92334 A22 1.89169 -0.00000 0.00002 -0.00019 -0.00017 1.89152 A23 1.88619 -0.00000 0.00003 0.00016 0.00019 1.88638 A24 1.89030 -0.00004 -0.00005 -0.00027 -0.00032 1.88998 A25 1.93886 0.00004 -0.00001 0.00034 0.00033 1.93919 A26 1.90343 0.00001 -0.00003 0.00007 0.00004 1.90347 A27 1.94445 -0.00002 0.00003 -0.00005 -0.00002 1.94443 A28 1.88817 -0.00001 -0.00002 0.00015 0.00013 1.88831 A29 1.89505 -0.00002 0.00003 -0.00037 -0.00034 1.89471 A30 1.89247 -0.00000 -0.00001 -0.00013 -0.00014 1.89233 D1 3.11493 0.00031 0.00119 0.00174 0.00293 3.11787 D2 0.99970 -0.00011 -0.00103 0.00010 -0.00095 0.99874 D3 -0.99760 -0.00018 -0.00103 -0.00056 -0.00157 -0.99916 D4 -1.09102 0.00030 0.00122 0.00105 0.00226 -1.08875 D5 3.07693 -0.00012 -0.00101 -0.00060 -0.00162 3.07531 D6 1.07964 -0.00019 -0.00101 -0.00125 -0.00224 1.07740 D7 1.03579 0.00030 0.00126 0.00117 0.00242 1.03822 D8 -1.07944 -0.00011 -0.00097 -0.00048 -0.00146 -1.08091 D9 -3.07674 -0.00018 -0.00097 -0.00113 -0.00208 -3.07881 D10 -0.00000 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 D11 -2.22376 -0.00075 0.00321 0.00166 0.00488 -2.21887 D12 2.03855 -0.00070 0.00319 0.00122 0.00441 2.04296 D13 2.12017 -0.00062 0.00340 0.00221 0.00561 2.12579 D14 -0.10358 0.00011 0.00661 0.00387 0.01049 -0.09308 D15 -2.12446 0.00016 0.00659 0.00344 0.01002 -2.11444 D16 -2.17290 -0.00065 0.00357 0.00214 0.00572 -2.16719 D17 1.88653 0.00008 0.00678 0.00380 0.01060 1.89713 D18 -0.13435 0.00013 0.00675 0.00337 0.01012 -0.12423 D19 -1.10343 0.00034 0.00104 0.00193 0.00297 -1.10046 D20 0.99922 0.00032 0.00111 0.00148 0.00259 1.00181 D21 3.10284 0.00033 0.00101 0.00183 0.00284 3.10568 D22 1.12038 -0.00015 -0.00071 -0.00121 -0.00191 1.11847 D23 -3.06016 -0.00017 -0.00065 -0.00166 -0.00229 -3.06245 D24 -0.95654 -0.00016 -0.00074 -0.00131 -0.00204 -0.95858 D25 3.11609 -0.00015 -0.00104 0.00043 -0.00063 3.11547 D26 -1.06445 -0.00017 -0.00097 -0.00002 -0.00101 -1.06545 D27 1.03917 -0.00016 -0.00106 0.00033 -0.00075 1.03842 D28 -0.94970 -0.00010 -0.00104 -0.00550 -0.00652 -0.95622 D29 1.12987 -0.00008 -0.00108 -0.00507 -0.00614 1.12374 D30 -3.06498 -0.00009 -0.00109 -0.00522 -0.00630 -3.07128 D31 3.07321 0.00016 0.00021 -0.00307 -0.00287 3.07035 D32 -1.13040 0.00018 0.00016 -0.00263 -0.00248 -1.13288 D33 0.95793 0.00017 0.00015 -0.00279 -0.00264 0.95528 D34 1.08810 -0.00014 -0.00076 -0.00474 -0.00551 1.08260 D35 -3.11552 -0.00012 -0.00081 -0.00430 -0.00512 -3.12063 D36 -1.02719 -0.00013 -0.00082 -0.00446 -0.00528 -1.03247 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012707 0.001800 NO RMS Displacement 0.003704 0.001200 NO Predicted change in Energy=-4.650200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516686 0.487051 0.684080 2 6 0 0.228845 -0.781878 1.116627 3 6 0 1.429862 -0.601083 2.100389 4 6 0 1.715056 0.843087 2.514696 5 1 0 2.000338 1.434278 1.635808 6 1 0 0.844824 1.313246 2.978305 7 1 0 2.543044 0.874680 3.228328 8 1 0 -1.313022 0.218496 -0.018942 9 1 0 -0.986883 0.998570 1.530531 10 1 0 0.139281 1.203358 0.177981 11 1 0 0.614048 -1.276114 0.215256 12 1 0 -0.485643 -1.482239 1.555548 13 6 0 2.690261 -1.274957 1.557175 14 1 0 2.505924 -2.328739 1.327702 15 1 0 2.995610 -0.770703 0.630785 16 1 0 3.515636 -1.213601 2.272359 17 17 0 1.004654 -1.497797 3.693301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533980 0.000000 3 C 2.641783 1.562983 0.000000 4 C 2.908366 2.608435 1.529253 0.000000 5 H 2.852795 2.884282 2.164248 1.096967 0.000000 6 H 2.792809 2.869638 2.185786 1.092376 1.775432 7 H 3.998175 3.543865 2.165478 1.093541 1.773076 8 H 1.095679 2.160468 3.561838 3.997336 3.898035 9 H 1.095087 2.195292 2.953691 2.879798 3.020665 10 H 1.095228 2.197781 2.935517 2.841320 2.375314 11 H 2.146417 1.097780 2.162162 3.315216 3.359463 12 H 2.153723 1.092542 2.177716 3.342182 3.833094 13 C 3.761844 2.548681 1.528983 2.520710 2.796806 14 H 4.180800 2.760873 2.177096 3.477774 3.809309 15 H 3.731086 2.809120 2.154082 2.791641 2.619652 16 H 4.655585 3.510712 2.180643 2.744227 3.116503 17 Cl 3.912736 2.784540 1.876770 2.715422 3.717758 6 7 8 9 10 6 H 0.000000 7 H 1.771666 0.000000 8 H 3.852047 5.083757 0.000000 9 H 2.355892 3.918960 1.765148 0.000000 10 H 2.889927 3.897527 1.765762 1.771884 0.000000 11 H 3.793743 4.174391 2.449961 3.076868 2.524792 12 H 3.407215 4.186431 2.460910 2.531063 3.082313 13 C 3.481959 2.726786 4.554209 4.323311 3.814671 14 H 4.329872 3.725003 4.783953 4.828232 4.404380 15 H 3.805203 3.107946 4.468218 4.449732 3.501509 16 H 3.743869 2.494139 5.533255 5.071163 4.650579 17 Cl 2.904949 2.865570 4.700854 3.856895 4.516921 11 12 13 14 15 11 H 0.000000 12 H 1.745907 0.000000 13 C 2.472126 3.182661 0.000000 14 H 2.434081 3.117362 1.094118 0.000000 15 H 2.469806 3.671592 1.098048 1.775658 0.000000 16 H 3.557358 4.073846 1.093845 1.776353 1.778019 17 Cl 3.506923 2.605995 2.730194 2.922385 3.724456 16 17 16 H 0.000000 17 Cl 2.899116 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4498234 1.9676218 1.7739939 Standard basis: 6-31G(d) (6D, 7F) 116 basis functions, 236 primitive gaussians, 116 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.2337667969 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199470/Gau-1665308.chk" B after Tr= 0.001085 0.001336 0.000425 Rot= 1.000000 -0.000592 0.000164 -0.000193 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=23973324. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -657.363066483 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869703 -0.000143968 0.001058915 2 6 0.001602074 0.000284183 -0.001969044 3 6 -0.001568414 -0.000234840 0.001939057 4 6 0.000841079 0.000133132 -0.001050105 5 1 -0.000004003 -0.000000967 -0.000000587 6 1 0.000000014 0.000001943 0.000008236 7 1 -0.000002041 -0.000003231 0.000002554 8 1 0.000007098 -0.000004127 -0.000003910 9 1 0.000010892 -0.000000117 -0.000000180 10 1 0.000000045 0.000002080 -0.000004534 11 1 -0.000007107 -0.000003623 0.000001714 12 1 -0.000006055 -0.000023504 0.000015154 13 6 0.000002962 0.000000546 0.000002578 14 1 -0.000001868 -0.000000737 -0.000001206 15 1 -0.000001756 -0.000000311 -0.000000356 16 1 0.000003436 -0.000000504 0.000000241 17 17 -0.000006653 -0.000005954 0.000001472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969044 RMS 0.000569264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161820 RMS 0.000223127 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 73 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.70D-06 DEPred=-4.65D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 1.2810D+00 8.9570D-02 Trust test= 1.01D+00 RLast= 2.99D-02 DXMaxT set to 7.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00348 0.00388 0.00497 0.01143 0.03462 Eigenvalues --- 0.04371 0.04930 0.05177 0.05204 0.05314 Eigenvalues --- 0.05454 0.05675 0.07136 0.07623 0.07910 Eigenvalues --- 0.10746 0.12918 0.13168 0.13422 0.14040 Eigenvalues --- 0.14460 0.15005 0.15912 0.16347 0.16636 Eigenvalues --- 0.17617 0.18526 0.20050 0.23045 0.28475 Eigenvalues --- 0.29519 0.30789 0.33397 0.33482 0.33678 Eigenvalues --- 0.33997 0.34036 0.34121 0.34314 0.34367 Eigenvalues --- 0.34542 0.34691 0.34991 0.363781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.15124936D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99671 0.00329 Iteration 1 RMS(Cart)= 0.00017008 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89880 -0.00000 0.00000 -0.00001 -0.00001 2.89879 R2 2.07053 -0.00000 0.00000 -0.00001 -0.00001 2.07052 R3 2.06942 -0.00000 -0.00000 -0.00002 -0.00002 2.06940 R4 2.06968 0.00000 -0.00000 0.00002 0.00002 2.06970 R5 2.95361 -0.00001 0.00000 -0.00008 -0.00008 2.95353 R6 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 R7 2.06461 0.00002 0.00000 0.00008 0.00008 2.06468 R8 2.88987 -0.00000 -0.00000 -0.00002 -0.00002 2.88985 R9 2.88936 0.00000 -0.00000 0.00001 0.00001 2.88937 R10 3.54658 0.00001 0.00001 0.00007 0.00008 3.54666 R11 2.07297 -0.00000 0.00000 -0.00001 -0.00001 2.07296 R12 2.06429 0.00000 -0.00000 0.00002 0.00002 2.06431 R13 2.06649 0.00000 -0.00000 0.00000 0.00000 2.06649 R14 2.06758 0.00000 0.00000 0.00000 0.00000 2.06759 R15 2.07501 -0.00000 -0.00000 0.00000 0.00000 2.07501 R16 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A1 1.90859 -0.00001 0.00000 -0.00002 -0.00002 1.90857 A2 1.95748 -0.00000 0.00000 0.00000 0.00000 1.95748 A3 1.96084 0.00000 -0.00000 -0.00003 -0.00003 1.96081 A4 1.87379 0.00001 0.00000 0.00010 0.00010 1.87389 A5 1.87456 -0.00000 -0.00000 -0.00003 -0.00003 1.87453 A6 1.88477 -0.00000 -0.00000 -0.00002 -0.00002 1.88475 A7 2.04345 0.00002 0.00000 0.00009 0.00009 2.04354 A8 1.88750 0.00046 -0.00001 0.00000 -0.00001 1.88749 A9 1.90257 -0.00045 0.00001 0.00004 0.00005 1.90263 A10 1.87470 -0.00001 -0.00000 0.00007 0.00007 1.87477 A11 1.90055 -0.00000 0.00000 -0.00014 -0.00014 1.90041 A12 1.84495 -0.00000 -0.00000 -0.00008 -0.00008 1.84487 A13 2.00762 0.00017 0.00000 0.00010 0.00010 2.00772 A14 1.93782 0.00001 0.00001 -0.00004 -0.00003 1.93779 A15 1.88058 -0.00000 -0.00000 -0.00008 -0.00009 1.88049 A16 1.93771 -0.00051 0.00001 0.00001 0.00002 1.93772 A17 1.83747 0.00037 -0.00001 0.00003 0.00002 1.83748 A18 1.85222 -0.00001 -0.00000 -0.00003 -0.00003 1.85219 A19 1.91812 -0.00000 0.00000 0.00000 0.00000 1.91813 A20 1.95289 0.00000 -0.00000 0.00002 0.00001 1.95291 A21 1.92334 -0.00001 -0.00000 -0.00004 -0.00004 1.92330 A22 1.89152 0.00000 0.00000 0.00002 0.00002 1.89154 A23 1.88638 0.00000 -0.00000 0.00005 0.00004 1.88643 A24 1.88998 -0.00000 0.00000 -0.00004 -0.00004 1.88994 A25 1.93919 -0.00000 -0.00000 -0.00003 -0.00003 1.93916 A26 1.90347 -0.00000 -0.00000 -0.00001 -0.00001 1.90346 A27 1.94443 0.00000 0.00000 0.00004 0.00004 1.94447 A28 1.88831 0.00000 -0.00000 -0.00002 -0.00002 1.88829 A29 1.89471 0.00000 0.00000 0.00001 0.00001 1.89472 A30 1.89233 -0.00000 0.00000 0.00001 0.00001 1.89234 D1 3.11787 0.00024 -0.00001 0.00022 0.00021 3.11808 D2 0.99874 -0.00012 0.00000 0.00006 0.00007 0.99881 D3 -0.99916 -0.00013 0.00001 0.00014 0.00014 -0.99902 D4 -1.08875 0.00025 -0.00001 0.00034 0.00033 -1.08842 D5 3.07531 -0.00012 0.00001 0.00018 0.00019 3.07550 D6 1.07740 -0.00012 0.00001 0.00025 0.00026 1.07766 D7 1.03822 0.00025 -0.00001 0.00029 0.00028 1.03849 D8 -1.08091 -0.00012 0.00000 0.00013 0.00014 -1.08077 D9 -3.07881 -0.00012 0.00001 0.00020 0.00021 -3.07860 D10 -0.00000 -0.00116 0.00000 0.00000 0.00000 -0.00000 D11 -2.21887 -0.00061 -0.00002 -0.00006 -0.00008 -2.21895 D12 2.04296 -0.00060 -0.00001 0.00004 0.00002 2.04298 D13 2.12579 -0.00056 -0.00002 0.00012 0.00010 2.12589 D14 -0.09308 -0.00001 -0.00003 0.00006 0.00002 -0.09306 D15 -2.11444 0.00001 -0.00003 0.00016 0.00013 -2.11431 D16 -2.16719 -0.00056 -0.00002 -0.00001 -0.00003 -2.16721 D17 1.89713 -0.00001 -0.00003 -0.00007 -0.00011 1.89702 D18 -0.12423 -0.00000 -0.00003 0.00003 -0.00000 -0.12423 D19 -1.10046 0.00021 -0.00001 0.00024 0.00023 -1.10023 D20 1.00181 0.00021 -0.00001 0.00027 0.00026 1.00206 D21 3.10568 0.00021 -0.00001 0.00020 0.00019 3.10587 D22 1.11847 -0.00008 0.00001 0.00027 0.00028 1.11875 D23 -3.06245 -0.00007 0.00001 0.00031 0.00031 -3.06214 D24 -0.95858 -0.00008 0.00001 0.00024 0.00025 -0.95833 D25 3.11547 -0.00013 0.00000 0.00026 0.00027 3.11573 D26 -1.06545 -0.00013 0.00000 0.00030 0.00030 -1.06515 D27 1.03842 -0.00013 0.00000 0.00023 0.00023 1.03865 D28 -0.95622 -0.00005 0.00002 0.00014 0.00016 -0.95606 D29 1.12374 -0.00006 0.00002 0.00009 0.00011 1.12385 D30 -3.07128 -0.00005 0.00002 0.00012 0.00014 -3.07115 D31 3.07035 0.00012 0.00001 0.00003 0.00004 3.07038 D32 -1.13288 0.00012 0.00001 -0.00002 -0.00001 -1.13290 D33 0.95528 0.00012 0.00001 0.00001 0.00002 0.95530 D34 1.08260 -0.00006 0.00002 0.00000 0.00002 1.08262 D35 -3.12063 -0.00006 0.00002 -0.00004 -0.00003 -3.12066 D36 -1.03247 -0.00006 0.00002 -0.00002 0.00000 -1.03247 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.037704D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.563 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0978 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0925 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,13) 1.529 -DE/DX = 0.0 ! ! R10 R(3,17) 1.8768 -DE/DX = 0.0 ! ! R11 R(4,5) 1.097 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0924 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,15) 1.098 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.354 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1552 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.348 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.36 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4043 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9895 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0811 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.1456 -DE/DX = 0.0005 ! ! A9 A(1,2,12) 109.0093 -DE/DX = -0.0005 ! ! A10 A(3,2,11) 107.4125 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.8933 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.7079 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0281 -DE/DX = 0.0002 ! ! A14 A(2,3,13) 111.0287 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.7493 -DE/DX = 0.0 ! ! A16 A(4,3,13) 111.0223 -DE/DX = -0.0005 ! ! A17 A(4,3,17) 105.2791 -DE/DX = 0.0004 ! ! A18 A(13,3,17) 106.1246 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9003 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8925 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.1994 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3761 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.0817 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2879 -DE/DX = 0.0 ! ! A25 A(3,13,14) 111.1072 -DE/DX = 0.0 ! ! A26 A(3,13,15) 109.061 -DE/DX = 0.0 ! ! A27 A(3,13,16) 111.4078 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.192 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.559 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.4226 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.6405 -DE/DX = 0.0002 ! ! D2 D(8,1,2,11) 57.2238 -DE/DX = -0.0001 ! ! D3 D(8,1,2,12) -57.2478 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -62.381 -DE/DX = 0.0002 ! ! D5 D(9,1,2,11) 176.2023 -DE/DX = -0.0001 ! ! D6 D(9,1,2,12) 61.7307 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 59.4853 -DE/DX = 0.0002 ! ! D8 D(10,1,2,11) -61.9314 -DE/DX = -0.0001 ! ! D9 D(10,1,2,12) -176.403 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -0.0003 -DE/DX = -0.0012 ! ! D11 D(1,2,3,13) -127.1321 -DE/DX = -0.0006 ! ! D12 D(1,2,3,17) 117.0528 -DE/DX = -0.0006 ! ! D13 D(11,2,3,4) 121.7985 -DE/DX = -0.0006 ! ! D14 D(11,2,3,13) -5.3333 -DE/DX = 0.0 ! ! D15 D(11,2,3,17) -121.1484 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -124.1707 -DE/DX = -0.0006 ! ! D17 D(12,2,3,13) 108.6975 -DE/DX = 0.0 ! ! D18 D(12,2,3,17) -7.1176 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -63.0517 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) 57.3992 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 177.9424 -DE/DX = 0.0002 ! ! D22 D(13,3,4,5) 64.0834 -DE/DX = -0.0001 ! ! D23 D(13,3,4,6) -175.4657 -DE/DX = -0.0001 ! ! D24 D(13,3,4,7) -54.9226 -DE/DX = -0.0001 ! ! D25 D(17,3,4,5) 178.503 -DE/DX = -0.0001 ! ! D26 D(17,3,4,6) -61.046 -DE/DX = -0.0001 ! ! D27 D(17,3,4,7) 59.4971 -DE/DX = -0.0001 ! ! D28 D(2,3,13,14) -54.7873 -DE/DX = -0.0001 ! ! D29 D(2,3,13,15) 64.3853 -DE/DX = -0.0001 ! ! D30 D(2,3,13,16) -175.9716 -DE/DX = -0.0001 ! ! D31 D(4,3,13,14) 175.9178 -DE/DX = 0.0001 ! ! D32 D(4,3,13,15) -64.9095 -DE/DX = 0.0001 ! ! D33 D(4,3,13,16) 54.7336 -DE/DX = 0.0001 ! ! D34 D(17,3,13,14) 62.0282 -DE/DX = -0.0001 ! ! D35 D(17,3,13,15) -178.7991 -DE/DX = -0.0001 ! ! D36 D(17,3,13,16) -59.1561 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -657.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.363066 -0.362937 -0.363164 -0.363711 -0.364513 R1 1.533972 1.534411 1.534803 1.535222 1.535133 R2 1.095672 1.095683 1.095680 1.095639 1.095651 R3 1.095069 1.094751 1.094456 1.094179 1.094076 R4 1.095257 1.095602 1.095967 1.096353 1.096623 R5 1.562993 1.563751 1.563180 1.561321 1.559106 R6 1.097791 1.097179 1.096720 1.096389 1.096192 R7 1.092588 1.092792 1.093144 1.093594 1.094091 R8 1.529276 1.529521 1.529750 1.529962 1.529805 R9 1.529009 1.529892 1.530797 1.531637 1.532044 R10 1.876593 1.873442 1.869994 1.866914 1.864546 R11 1.096950 1.096532 1.096141 1.095836 1.095595 R12 1.092376 1.092754 1.093173 1.093576 1.093996 R13 1.093569 1.093572 1.093593 1.093614 1.093612 R14 1.094127 1.094056 1.093988 1.093929 1.093898 R15 1.098038 1.098129 1.098180 1.098177 1.098224 R16 1.093837 1.093921 1.093980 1.094013 1.094080 A1 109.353120 109.324009 109.317394 109.314445 109.377998 A2 112.167296 112.112356 112.041234 111.970323 111.887540 A3 112.338166 112.450479 112.528557 112.569975 112.603517 A4 107.361738 107.406677 107.458473 107.514647 107.534266 A5 107.399551 107.341895 107.297793 107.277313 107.242413 A6 107.990975 107.972789 107.965010 107.964844 107.966503 A7 117.093705 116.933579 116.722739 116.477012 116.178251 A8 108.132270 108.584615 109.040968 109.438378 109.835262 A9 109.022288 108.495516 108.042639 107.701643 107.513556 A10 107.412566 107.729274 108.016647 108.246110 108.384072 A11 108.883735 108.790340 108.674911 108.576322 108.482029 A12 105.703186 105.749234 105.813789 105.897611 105.967607 A13 115.025069 114.978368 114.891357 114.776138 114.630415 A14 111.023221 110.874175 110.729480 110.622033 110.571526 A15 107.748059 107.964950 108.103026 108.145570 108.073375 A16 111.029345 110.623803 110.268495 110.009009 109.879646 A17 105.282535 105.697098 106.141507 106.558692 106.921330 A18 106.124162 106.156275 106.217918 106.285677 106.354404 A19 109.911169 109.892372 109.879668 109.860450 109.849049 A20 111.886348 111.934958 111.957500 111.961680 111.949867 A21 110.200730 110.176695 110.161651 110.160548 110.176526 A22 108.377743 108.383417 108.391740 108.402679 108.405721 A23 108.080041 108.133643 108.185007 108.221428 108.242208 A24 108.281731 108.217244 108.163982 108.134171 108.118525 A25 111.097455 111.110221 111.114602 111.123733 111.126147 A26 109.062680 109.049735 109.048232 109.045075 109.086443 A27 111.408147 111.443594 111.464970 111.467528 111.486695 A28 108.191374 108.178537 108.175400 108.186400 108.181603 A29 108.563328 108.565719 108.570043 108.576807 108.561207 A30 108.427009 108.399871 108.372912 108.345968 108.301203 D1 178.766032 179.022319 179.218991 179.146731 178.639577 D2 57.351050 56.936317 56.530310 56.005311 55.209224 D3 -57.114635 -57.547180 -58.027878 -58.674804 -59.656082 D4 -62.246336 -61.987582 -61.775152 -61.823642 -62.316444 D5 176.338681 175.926417 175.536168 175.034937 174.253203 D6 61.872996 61.442919 60.977979 60.354822 59.387897 D7 59.623601 59.900605 60.107638 60.036843 59.509536 D8 -61.791382 -62.185397 -62.581043 -63.104577 -63.920817 D9 -176.257067 -176.668894 -177.139231 -177.784692 -178.786123 D10 -0.000135 4.999894 9.999900 14.999784 19.999796 D11 -127.134420 -121.407311 -115.727804 -110.194362 -104.864177 D12 117.054651 122.698078 128.302456 133.788751 139.105807 D13 121.789796 127.529490 133.218177 138.757104 144.181078 D14 -5.344490 1.122286 7.490473 13.562958 19.317106 D15 -121.155418 -114.772326 -108.479268 -102.453929 -96.712911 D16 -124.189600 -118.279502 -112.424998 -106.719187 -101.190033 D17 108.676115 115.313293 121.847298 128.086668 133.945994 D18 -7.134814 -0.581318 5.877558 12.069780 17.915978 D19 -63.002994 -62.749174 -62.638417 -62.784926 -63.281355 D20 57.453292 57.733419 57.860847 57.717812 57.209709 D21 177.985483 178.199817 178.264503 178.085764 177.560951 D22 64.128182 63.786351 63.327839 62.729119 61.946057 D23 -175.415531 -175.731057 -176.172896 -176.768143 -177.562879 D24 -54.883340 -55.264658 -55.769240 -56.400191 -57.211637 D25 178.552576 178.280235 177.962094 177.540026 176.968813 D26 -60.991137 -61.237173 -61.538642 -61.957236 -62.540123 D27 59.541053 59.229225 58.865014 58.410717 57.811119 D28 -54.775669 -55.783516 -56.723618 -57.560372 -58.179043 D29 64.391287 63.367185 62.424935 61.605326 61.008499 D30 -175.958879 -177.003036 -177.966446 -178.819945 -179.433605 D31 175.932262 175.431092 174.996920 174.592054 174.299008 D32 -64.900782 -65.418207 -65.854528 -66.242248 -66.513451 D33 54.749051 54.211572 53.754092 53.332481 53.044445 D34 62.035355 61.226749 60.411067 59.607775 58.916268 D35 -178.797689 -179.622549 179.559619 178.773473 178.103809 D36 -59.147856 -59.992771 -60.831761 -61.651798 -62.338295 6 7 8 9 10 Eigenvalues -- -0.365487 -0.366548 -0.367609 -0.368592 -0.369435 R1 1.535557 1.535528 1.535736 1.535820 1.536035 R2 1.095588 1.095562 1.095518 1.095489 1.095463 R3 1.093945 1.093944 1.093996 1.094104 1.094265 R4 1.096844 1.096993 1.096977 1.096897 1.096627 R5 1.555844 1.552570 1.549641 1.546897 1.544577 R6 1.096091 1.096046 1.096070 1.096129 1.096192 R7 1.094525 1.095057 1.095352 1.095648 1.095834 R8 1.529758 1.529444 1.529357 1.529136 1.528972 R9 1.532464 1.532485 1.532150 1.531742 1.531195 R10 1.862862 1.861876 1.861467 1.861809 1.862753 R11 1.095445 1.095430 1.095435 1.095546 1.095670 R12 1.094291 1.094533 1.094710 1.094795 1.094839 R13 1.093638 1.093651 1.093653 1.093653 1.093662 R14 1.093794 1.093740 1.093767 1.093771 1.093831 R15 1.098198 1.098092 1.097932 1.097701 1.097451 R16 1.094093 1.094128 1.094106 1.094096 1.094036 A1 109.398336 109.467976 109.528209 109.584411 109.611955 A2 111.848041 111.794358 111.770383 111.773393 111.802165 A3 112.572097 112.558004 112.519230 112.487430 112.441379 A4 107.571792 107.570828 107.559877 107.532384 107.490547 A5 107.252053 107.249504 107.256975 107.262231 107.277017 A6 107.974861 107.978219 107.985771 107.979864 107.995710 A7 115.894066 115.589745 115.319040 115.109878 114.982104 A8 110.085998 110.293992 110.374606 110.382672 110.291156 A9 107.419868 107.480776 107.642426 107.857548 108.125892 A10 108.494971 108.534508 108.538820 108.509392 108.457018 A11 108.408814 108.365011 108.311595 108.277982 108.228379 A12 106.084167 106.148991 106.255487 106.327196 106.397945 A13 114.457517 114.252268 114.018600 113.773502 113.547285 A14 110.630182 110.756605 110.960973 111.257201 111.626885 A15 107.903338 107.673325 107.393221 107.071355 106.721114 A16 109.834398 109.918165 110.108083 110.375510 110.676158 A17 107.185856 107.369090 107.468935 107.454685 107.346640 A18 106.443125 106.497035 106.516001 106.517216 106.497312 A19 109.819113 109.813948 109.810404 109.814308 109.819392 A20 111.904980 111.830143 111.749386 111.642338 111.538416 A21 110.212036 110.270661 110.341952 110.432977 110.523108 A22 108.421354 108.426751 108.431817 108.433737 108.433919 A23 108.251836 108.236989 108.215318 108.176647 108.147964 A24 108.134613 108.166645 108.197096 108.246618 108.284528 A25 111.126185 111.114998 111.118303 111.110175 111.111346 A26 109.129784 109.208456 109.303842 109.426919 109.567256 A27 111.455941 111.421690 111.358610 111.274876 111.179727 A28 108.202997 108.226771 108.245988 108.280449 108.301620 A29 108.561114 108.545249 108.529746 108.507211 108.482948 A30 108.267605 108.226729 108.187729 108.145640 108.102556 D1 178.025708 177.190040 176.480178 175.899364 175.815305 D2 54.454466 53.626138 53.050279 52.660106 52.814551 D3 -60.626860 -61.674041 -62.509680 -63.111441 -63.144899 D4 -62.894952 -63.719877 -64.419020 -64.995420 -65.095495 D5 173.533806 172.716222 172.151081 171.765322 171.903751 D6 58.452480 57.416043 56.591122 55.993775 55.944301 D7 58.889835 58.019486 57.284407 56.679459 56.587719 D8 -64.681407 -65.544416 -66.145491 -66.559799 -66.413035 D9 -179.762733 179.155405 178.294550 177.668654 177.627514 D10 24.999830 29.999839 35.000005 40.000130 45.000179 D11 -99.717223 -94.773681 -90.013020 -85.421882 -80.951582 D12 144.212505 149.155747 153.945818 158.564437 163.067761 D13 149.397197 154.482333 159.394626 164.229854 168.975872 D14 24.680144 29.708813 34.381600 38.807842 43.024111 D15 -91.390128 -86.361759 -81.659562 -77.205839 -72.956547 D16 -95.817259 -90.658161 -85.646304 -80.759659 -75.983638 D17 139.465688 144.568318 149.340671 153.818329 158.064601 D18 23.395416 28.497746 33.299509 37.804648 42.083944 D19 -64.026139 -64.851217 -65.718880 -66.505428 -67.185458 D20 56.434891 55.564191 54.647853 53.796736 53.052969 D21 176.800985 175.961156 175.078271 174.280517 173.576672 D22 61.110933 60.366210 59.746371 59.383850 59.268842 D23 -178.428037 -179.218383 -179.886897 179.686014 179.507269 D24 -58.061944 -58.821417 -59.456478 -59.830205 -59.969028 D25 176.358842 175.821309 175.378328 175.150079 175.109127 D26 -63.180128 -63.763283 -64.254940 -64.547756 -64.652445 D27 57.185966 56.633682 56.175479 55.936025 55.871258 D28 -58.641469 -58.834478 -58.783526 -58.404829 -57.708752 D29 60.600101 60.479768 60.617552 61.112918 61.926511 D30 -179.874701 179.983913 -179.904243 -179.433802 -178.642623 D31 174.051874 173.969363 174.029320 174.300816 174.776144 D32 -66.706556 -66.716391 -66.569602 -66.181437 -65.588593 D33 52.818642 52.787754 52.908602 53.271843 53.842273 D34 58.333043 57.963340 57.798478 57.948982 58.408483 D35 177.574613 177.277586 177.199556 177.466728 178.043745 D36 -62.900189 -63.218269 -63.322239 -63.079991 -62.525388 11 12 13 14 15 Eigenvalues -- -0.370097 -0.370557 -0.370815 -0.370872 -0.370729 R1 1.536055 1.536055 1.536063 1.536141 1.536222 R2 1.095446 1.095442 1.095450 1.095443 1.095438 R3 1.094501 1.094775 1.095066 1.095421 1.095797 R4 1.096335 1.095961 1.095606 1.095280 1.094975 R5 1.542760 1.541473 1.540789 1.540515 1.540728 R6 1.096236 1.096271 1.096246 1.096173 1.096039 R7 1.095997 1.096115 1.096168 1.096198 1.096179 R8 1.528846 1.528813 1.528803 1.528851 1.528879 R9 1.530586 1.529919 1.529346 1.528697 1.528122 R10 1.864117 1.865667 1.867149 1.868756 1.870365 R11 1.095896 1.096121 1.096347 1.096638 1.097001 R12 1.094749 1.094619 1.094417 1.094181 1.093926 R13 1.093667 1.093672 1.093713 1.093752 1.093797 R14 1.093892 1.093997 1.094136 1.094252 1.094367 R15 1.097157 1.096905 1.096702 1.096554 1.096472 R16 1.093972 1.093916 1.093801 1.093732 1.093649 A1 109.621387 109.614101 109.599486 109.612832 109.638042 A2 111.859551 111.943684 112.067557 112.179576 112.272036 A3 112.408392 112.344252 112.248089 112.130803 111.996660 A4 107.446402 107.401129 107.359189 107.328862 107.313015 A5 107.283283 107.298435 107.315058 107.341098 107.385225 A6 107.996864 108.012252 108.022458 108.018496 108.009269 A7 114.930417 114.925190 114.940264 114.909016 114.834348 A8 110.115492 109.879717 109.578799 109.270334 108.948140 A9 108.419768 108.732153 109.065430 109.400561 109.730197 A10 108.381690 108.306084 108.236083 108.194395 108.181201 A11 108.198164 108.175507 108.174296 108.212254 108.288333 A12 106.448649 106.481995 106.509488 106.521372 106.529920 A13 113.346200 113.179894 113.054445 112.901073 112.731197 A14 112.020674 112.399214 112.717851 112.987400 113.215294 A15 106.369919 106.053889 105.812610 105.679923 105.641286 A16 110.991672 111.284385 111.526182 111.755392 111.964493 A17 107.172384 106.944340 106.686898 106.407826 106.128854 A18 106.465544 106.447222 106.454558 106.470776 106.478118 A19 109.844533 109.866458 109.879586 109.886425 109.859687 A20 111.422357 111.316479 111.236006 111.152583 111.081512 A21 110.618044 110.705935 110.777479 110.852883 110.938272 A22 108.430659 108.427212 108.424028 108.413328 108.388239 A23 108.101470 108.060199 108.034423 108.009579 108.013237 A24 108.330308 108.371117 108.395930 108.432744 108.466951 A25 111.110191 111.123364 111.146435 111.174474 111.205514 A26 109.692751 109.802267 109.863017 109.892959 109.905832 A27 111.075207 110.979979 110.890296 110.827046 110.765654 A28 108.340732 108.371571 108.398173 108.416558 108.422072 A29 108.463421 108.439696 108.432707 108.422501 108.417364 A30 108.064073 108.029537 108.016474 108.013935 108.031828 D1 176.168816 177.156632 178.576259 -179.657749 -178.067679 D2 53.445329 54.721769 56.456307 58.535760 60.439003 D3 -62.646474 -61.457806 -59.777696 -57.728302 -55.837713 D4 -64.754705 -63.775119 -62.339253 -60.531352 -58.885510 D5 172.521808 173.790018 175.540794 177.662158 179.621172 D6 56.430005 57.610444 59.306792 61.398096 63.344456 D7 56.948103 57.962732 59.432515 61.231484 62.834649 D8 -65.775384 -64.472132 -62.687438 -60.575007 -58.658669 D9 178.132813 179.348294 -178.921441 -176.839069 -174.935385 D10 50.000142 55.000207 60.000168 64.999866 69.999878 D11 -76.544559 -72.126267 -67.625645 -63.044512 -58.385898 D12 167.513181 171.944071 176.415296 -179.082580 -174.527903 D13 173.649344 178.278489 -177.157420 -172.611930 -168.089777 D14 47.104644 51.152015 55.216768 59.343691 63.524448 D15 -68.837617 -64.777647 -60.742291 -56.694376 -52.617557 D16 -71.305431 -66.688040 -62.128483 -57.570975 -53.006300 D17 162.149869 166.185486 170.245704 174.384647 178.607925 D18 46.207609 50.255824 54.286645 58.346579 62.465920 D19 -67.551186 -67.675416 -67.224708 -66.518525 -65.472310 D20 52.624856 52.442552 52.846155 53.489898 54.441826 D21 173.193365 173.051368 173.480819 174.166091 175.171180 D22 59.535211 60.035127 61.022568 62.166455 63.562806 D23 179.711254 -179.846905 -178.906570 -177.825123 -176.523058 D24 -59.720238 -59.238089 -58.271905 -57.148929 -55.793704 D25 175.404762 175.905555 176.879061 177.998871 179.348660 D26 -64.419195 -63.976476 -63.050076 -61.992707 -60.737204 D27 56.149313 56.632340 57.584589 58.683487 59.992150 D28 -56.695314 -55.551057 -54.205877 -53.132967 -52.304892 D29 63.069178 64.331517 65.764339 66.897823 67.761194 D30 -177.532418 -176.302368 -174.903183 -173.793450 -172.938230 D31 175.494885 176.317380 177.367173 178.227730 178.914252 D32 -64.740624 -63.800046 -62.662611 -61.741480 -61.019661 D33 54.657781 55.566069 56.669867 57.567247 58.280914 D34 59.188954 60.141557 61.368477 62.433713 63.340854 D35 178.953446 -179.975869 -178.661307 -177.535496 -176.593059 D36 -61.648150 -60.609754 -59.328829 -58.226769 -57.292483 16 17 18 19 20 Eigenvalues -- -0.370374 -0.369798 -0.369011 -0.368046 -0.366972 R1 1.536290 1.536390 1.536437 1.536323 1.536267 R2 1.095441 1.095439 1.095458 1.095496 1.095523 R3 1.096207 1.096584 1.096877 1.097047 1.097054 R4 1.094703 1.094439 1.094258 1.094109 1.094012 R5 1.541436 1.542737 1.544658 1.547159 1.550353 R6 1.095848 1.095628 1.095289 1.094932 1.094517 R7 1.096107 1.096025 1.095919 1.095908 1.095876 R8 1.528959 1.528936 1.529080 1.529062 1.529169 R9 1.527548 1.527014 1.526703 1.526398 1.526376 R10 1.872144 1.874135 1.875962 1.877790 1.878970 R11 1.097423 1.097900 1.098306 1.098620 1.098823 R12 1.093672 1.093436 1.093252 1.093139 1.093115 R13 1.093844 1.093882 1.093889 1.093952 1.093915 R14 1.094431 1.094426 1.094369 1.094236 1.094059 R15 1.096403 1.096371 1.096325 1.096347 1.096341 R16 1.093574 1.093525 1.093486 1.093445 1.093452 A1 109.676569 109.685322 109.694242 109.646919 109.583433 A2 112.343601 112.385213 112.412507 112.462585 112.500809 A3 111.873642 111.793605 111.731344 111.730063 111.729957 A4 107.302519 107.294925 107.291630 107.280585 107.277776 A5 107.431780 107.484161 107.525867 107.549203 107.570470 A6 107.989168 107.977446 107.968043 107.953560 107.960795 A7 114.745350 114.726084 114.737426 114.939372 115.167125 A8 108.625027 108.307934 108.017443 107.758216 107.574930 A9 110.025974 110.255969 110.417241 110.437099 110.381148 A10 108.208770 108.223533 108.284241 108.309361 108.370622 A11 108.379735 108.489555 108.569879 108.626796 108.631130 A12 106.530255 106.506919 106.476835 106.410404 106.334367 A13 112.498313 112.289112 112.028063 111.862407 111.659833 A14 113.469587 113.714170 114.018710 114.267620 114.539612 A15 105.687606 105.779845 105.944577 106.125518 106.379589 A16 112.164846 112.340373 112.440765 112.496279 112.421821 A17 105.850256 105.571195 105.333785 105.126254 105.005375 A18 106.448671 106.383854 106.280185 106.136759 106.000078 A19 109.806051 109.729592 109.607292 109.547596 109.440841 A20 111.011070 110.958242 110.915844 110.899583 110.880202 A21 111.038284 111.142158 111.238687 111.320720 111.377732 A22 108.357608 108.321773 108.299178 108.262906 108.243730 A23 108.024922 108.042701 108.083927 108.091616 108.143695 A24 108.510276 108.553487 108.603800 108.624442 108.661424 A25 111.244947 111.288205 111.352104 111.407748 111.493014 A26 109.917844 109.925785 109.937175 109.946220 109.956381 A27 110.694761 110.630741 110.540694 110.473611 110.392073 A28 108.424301 108.422647 108.425319 108.415273 108.416579 A29 108.409459 108.396186 108.370876 108.357218 108.314302 A30 108.057825 108.086174 108.124269 108.150403 108.177450 D1 -176.745769 -176.093957 -175.948384 -176.293681 -176.866386 D2 62.027477 62.907688 63.181018 62.861541 62.196874 D3 -54.230096 -53.267255 -52.879461 -52.982116 -53.422445 D4 -57.505267 -56.830467 -56.665533 -57.024491 -57.619041 D5 -178.732021 -177.828823 -177.536130 -177.869269 -178.555781 D6 65.010406 65.996235 66.403391 66.287074 65.824900 D7 64.150810 64.782052 64.909055 64.566469 64.008881 D8 -57.075944 -56.216304 -55.961543 -56.278309 -56.927859 D9 -173.333518 -172.391246 -172.022022 -172.121966 -172.547178 D10 74.999785 79.999837 84.999801 89.999804 94.999758 D11 -53.683132 -48.957839 -44.133028 -39.281413 -34.232676 D12 -169.951694 -165.335280 -160.652520 -155.877749 -150.977813 D13 -163.545855 -158.955486 -154.276342 -149.457703 -144.497890 D14 67.771228 72.086838 76.590830 81.261080 86.269677 D15 -48.497334 -44.290603 -39.928663 -35.335256 -30.475461 D16 -48.400271 -43.772484 -39.054884 -34.271434 -29.366602 D17 -177.083188 -172.730160 -168.187713 -163.552652 -158.599035 D18 66.648250 70.892399 75.292795 79.851012 84.655827 D19 -64.416327 -63.560288 -62.893556 -62.564576 -62.362038 D20 55.379879 56.108432 56.641816 56.877479 56.976194 D21 176.184153 177.001988 177.635833 177.942384 178.113677 D22 64.943954 66.110456 67.059659 67.637816 67.975291 D23 -175.259841 -174.220824 -173.404970 -172.920130 -172.686477 D24 -54.455567 -53.327268 -52.410953 -51.855224 -51.548994 D25 -179.366347 -178.352307 -177.615827 -177.302297 -177.233745 D26 -59.570141 -58.683588 -58.080455 -57.860242 -57.895513 D27 61.234132 62.209968 62.913562 63.204663 63.241969 D28 -51.862907 -51.797156 -52.101122 -52.694926 -53.517416 D29 68.239260 68.336074 68.084288 67.519929 66.761217 D30 -172.464779 -172.367939 -172.621742 -173.190021 -173.959845 D31 179.283614 179.271200 178.974176 178.341582 177.630540 D32 -60.614220 -60.595570 -60.840414 -61.443563 -62.090827 D33 58.681742 58.700418 58.453555 57.846486 57.188111 D34 63.957080 64.226410 64.223259 63.894916 63.445342 D35 -175.940754 -175.640360 -175.591331 -175.890229 -176.276025 D36 -56.644792 -56.344373 -56.297362 -56.600180 -56.997087 21 22 23 24 25 Eigenvalues -- -0.365869 -0.364830 -0.363945 -0.363301 -0.362968 R1 1.536026 1.535904 1.535447 1.535151 1.534586 R2 1.095566 1.095584 1.095630 1.095661 1.095675 R3 1.096966 1.096739 1.096468 1.096099 1.095711 R4 1.094005 1.094026 1.094176 1.094388 1.094666 R5 1.553670 1.556957 1.559999 1.562225 1.563533 R6 1.094075 1.093620 1.093261 1.092940 1.092784 R7 1.095967 1.096114 1.096350 1.096675 1.097083 R8 1.529204 1.529331 1.529416 1.529588 1.529706 R9 1.526631 1.526903 1.527670 1.528235 1.529200 R10 1.879721 1.879629 1.878717 1.877114 1.874888 R11 1.098927 1.098882 1.098773 1.098532 1.098247 R12 1.093155 1.093261 1.093457 1.093659 1.093953 R13 1.093916 1.093912 1.093899 1.093923 1.093909 R14 1.093821 1.093597 1.093284 1.093072 1.092791 R15 1.096345 1.096383 1.096393 1.096477 1.096531 R16 1.093451 1.093476 1.093491 1.093529 1.093542 A1 109.515925 109.437463 109.384324 109.340213 109.323574 A2 112.540515 112.555958 112.550576 112.522416 112.464002 A3 111.777297 111.833119 111.929774 112.014159 112.097874 A4 107.271393 107.278229 107.281385 107.299925 107.331902 A5 107.563397 107.551735 107.512945 107.470865 107.421267 A6 107.951522 107.961496 107.954207 107.962677 107.969871 A7 115.488428 115.833967 116.201340 116.535006 116.847316 A8 107.491984 107.515403 107.693115 107.966878 108.375054 A9 110.206571 109.928069 109.573583 109.152618 108.704495 A10 108.432756 108.519786 108.602520 108.697851 108.776803 A11 108.582062 108.480235 108.302295 108.094244 107.812734 A12 106.228893 106.124747 105.995851 105.888918 105.779014 A13 111.495566 111.336504 111.178168 111.043462 110.929416 A14 114.758929 114.925080 115.036949 115.074251 115.030947 A15 106.658004 106.972741 107.288264 107.586317 107.847539 A16 112.273787 112.028038 111.697846 111.298736 110.867790 A17 104.970789 105.044259 105.247511 105.553660 105.960142 A18 105.856567 105.738667 105.650377 105.613033 105.614854 A19 109.362974 109.299432 109.218521 109.148130 109.075050 A20 110.886152 110.904353 110.945861 110.998752 111.074425 A21 111.424731 111.449419 111.465350 111.464242 111.450019 A22 108.219703 108.200607 108.183375 108.186004 108.180031 A23 108.182680 108.226504 108.279596 108.328189 108.383805 A24 108.670815 108.666560 108.654065 108.622034 108.584425 A25 111.572665 111.660806 111.740874 111.828433 111.896638 A26 109.961841 109.966375 109.959487 109.950278 109.914298 A27 110.322348 110.274112 110.221698 110.206459 110.176849 A28 108.412614 108.396213 108.399687 108.376189 108.385411 A29 108.281935 108.249966 108.227163 108.211324 108.223813 A30 108.197506 108.199104 108.196021 108.168555 108.142576 D1 -177.586411 -178.225578 -178.715423 -178.994847 -179.016923 D2 61.248557 60.250579 59.267914 58.415420 57.733447 D3 -54.107003 -54.849461 -55.593081 -56.248714 -56.784470 D4 -58.367212 -59.040779 -59.565806 -59.869414 -59.899479 D5 -179.532245 179.435377 178.417530 177.540853 176.850891 D6 65.112195 64.335337 63.556535 62.876720 62.332974 D7 63.312097 62.703808 62.236597 61.985781 61.984127 D8 -57.852935 -58.820036 -59.780067 -60.603952 -61.265504 D9 -173.208496 -173.920076 -174.641062 -175.268085 -175.783421 D10 99.999756 104.999765 109.999772 114.999795 119.999842 D11 -29.067474 -23.722137 -18.212661 -12.567404 -6.834170 D12 -145.943774 -140.759216 -135.419909 -129.955124 -124.379061 D13 -139.344616 -134.014662 -128.464774 -122.792144 -116.957276 D14 91.588153 97.263436 103.322793 109.640656 116.208711 D15 -25.288146 -19.773643 -13.884455 -7.747064 -1.336179 D16 -24.330611 -19.131030 -13.782806 -8.295134 -2.695076 D17 -153.397841 -147.852932 -141.995238 -135.862333 -129.529089 D18 89.725859 95.109989 100.797514 106.749947 112.926021 D19 -62.344141 -62.433707 -62.659738 -62.952388 -63.313083 D20 56.918617 56.776402 56.503354 56.201770 55.833657 D21 178.104244 177.986060 177.736704 177.430127 177.056670 D22 68.024967 67.815604 67.328287 66.642460 65.780857 D23 -172.712275 -172.974287 -173.508621 -174.203383 -175.072403 D24 -51.526648 -51.764629 -52.275271 -52.975026 -53.849389 D25 -177.445480 -177.870109 -178.504945 -179.255686 179.900298 D26 -58.182722 -58.660001 -59.341854 -60.101529 -60.952962 D27 63.002905 62.549657 61.891497 61.126828 60.270052 D28 -54.480479 -55.455173 -56.406226 -57.037701 -57.526801 D29 65.848696 64.913963 64.015050 63.405141 62.948044 D30 -174.887675 -175.847664 -176.787322 -177.446332 -177.976216 D31 176.840075 176.167973 175.641753 175.523932 175.607789 D32 -62.830750 -63.462891 -63.936971 -64.033226 -63.917366 D33 56.432879 55.775482 55.260658 55.115301 55.158374 D34 62.852441 62.281022 61.724563 61.459124 61.271405 D35 -176.818385 -177.349841 -177.854161 -178.098034 -178.253750 D36 -57.554755 -58.111469 -58.656532 -58.949507 -59.178010 26 27 28 29 30 Eigenvalues -- -0.362989 -0.363364 -0.364050 -0.364979 -0.366065 R1 1.534042 1.533588 1.532985 1.532609 1.532013 R2 1.095700 1.095682 1.095681 1.095641 1.095619 R3 1.095344 1.094974 1.094733 1.094493 1.094405 R4 1.095004 1.095319 1.095643 1.095844 1.096048 R5 1.563613 1.562334 1.560120 1.557220 1.553780 R6 1.092751 1.092855 1.093083 1.093358 1.093726 R7 1.097514 1.098029 1.098496 1.099013 1.099447 R8 1.529938 1.530087 1.530391 1.530216 1.530625 R9 1.529869 1.530529 1.530866 1.531154 1.531056 R10 1.872452 1.870035 1.867824 1.866164 1.864904 R11 1.097919 1.097585 1.097286 1.097103 1.096877 R12 1.094205 1.094457 1.094663 1.094808 1.094902 R13 1.093902 1.093921 1.093878 1.093921 1.093825 R14 1.092631 1.092470 1.092395 1.092281 1.092229 R15 1.096672 1.096843 1.097066 1.097253 1.097516 R16 1.093587 1.093627 1.093674 1.093763 1.093788 A1 109.336093 109.363482 109.430334 109.499377 109.610031 A2 112.393354 112.296507 112.200261 112.091837 112.023560 A3 112.152943 112.161176 112.146767 112.069833 111.982429 A4 107.375986 107.430657 107.476180 107.523412 107.533217 A5 107.375472 107.358031 107.350046 107.378578 107.404267 A6 107.975000 108.004135 108.015885 108.066597 108.082414 A7 117.070227 117.228399 117.279684 117.262004 117.180645 A8 108.824202 109.295087 109.722123 110.085152 110.353407 A9 108.283396 107.925168 107.673165 107.534829 107.528720 A10 108.841157 108.871852 108.870853 108.831396 108.767295 A11 107.534756 107.235400 106.982007 106.755398 106.576305 A12 105.703141 105.663578 105.665596 105.711036 105.773043 A13 110.851335 110.803888 110.769839 110.733005 110.712633 A14 114.918859 114.743771 114.536025 114.331593 114.115927 A15 108.040104 108.155911 108.218373 108.198769 108.175858 A16 110.447684 110.090836 109.832508 109.697253 109.644411 A17 106.401110 106.846862 107.217837 107.538467 107.710281 A18 105.671527 105.762447 105.888855 106.010939 106.183685 A19 109.018406 108.981731 108.967247 108.974539 109.001273 A20 111.150626 111.230500 111.288481 111.351322 111.351503 A21 111.414207 111.384068 111.325946 111.310391 111.235568 A22 108.190206 108.199175 108.215208 108.226481 108.253871 A23 108.431281 108.463651 108.499454 108.483783 108.519114 A24 108.544289 108.490397 108.455087 108.403784 108.392533 A25 111.957094 111.994412 112.014574 112.011077 112.015528 A26 109.876249 109.818944 109.756511 109.699384 109.621523 A27 110.189408 110.195783 110.235726 110.259694 110.321815 A28 108.373096 108.376561 108.366008 108.380231 108.361231 A29 108.236437 108.269353 108.290052 108.305656 108.315657 A30 108.104354 108.080678 108.072185 108.080212 108.100938 D1 -178.854063 -178.853084 -179.041398 -179.561089 179.670438 D2 57.270083 56.706038 56.106809 55.335482 54.483742 D3 -57.172611 -57.743953 -58.430178 -59.366928 -60.427803 D4 -59.717650 -59.691111 -59.838783 -60.322115 -61.048200 D5 176.406497 175.868011 175.309425 174.574456 173.765103 D6 61.963802 61.418019 60.772438 59.872046 58.853558 D7 62.161396 62.160911 61.947456 61.394935 60.576464 D8 -61.714458 -62.279967 -62.904337 -63.708495 -64.610233 D9 -176.157152 -176.729958 -177.441324 -178.410905 -179.521778 D10 124.999763 129.999919 134.999771 139.999831 144.999832 D11 -1.098065 4.568945 10.110084 15.480571 20.732950 D12 -118.779940 -113.200749 -107.734629 -102.379035 -97.196228 D13 -111.132999 -105.346533 -99.723781 -94.273771 -89.025708 D14 122.769173 129.222493 135.386533 141.206969 146.707411 D15 5.087298 11.452799 17.541820 23.347362 28.778233 D16 2.929258 8.531184 14.026700 19.395804 24.595178 D17 -123.168570 -116.899790 -110.862986 -105.123456 -99.671703 D18 119.149555 125.330516 131.292301 137.016937 142.399119 D19 -63.770096 -64.290336 -64.806251 -65.348112 -65.757466 D20 55.399783 54.916073 54.446184 53.961445 53.603244 D21 176.599683 176.081688 175.566680 175.049126 174.625006 D22 64.779641 63.715049 62.704972 61.768430 61.025508 D23 -176.050480 -177.078542 -178.042593 -178.922012 -179.613782 D24 -54.850580 -55.912927 -56.922098 -57.834331 -58.592020 D25 179.000608 178.107167 177.315949 176.627392 176.154402 D26 -61.829514 -62.686424 -63.431616 -64.063050 -64.484888 D27 59.370386 58.479190 57.688880 57.024631 56.536874 D28 -57.766147 -58.033750 -58.448264 -59.028229 -59.785180 D29 62.706985 62.429246 61.972154 61.369035 60.538270 D30 -178.280238 -178.618742 -179.100418 -179.714355 179.470151 D31 175.928191 176.164160 176.169325 175.903620 175.377835 D32 -63.598677 -63.372845 -63.410258 -63.699116 -64.298716 D33 55.414100 55.579168 55.517170 55.217494 54.633166 D34 61.246032 61.083538 60.712532 60.072508 59.278607 D35 -178.280836 -178.453467 -178.867051 -179.530228 179.602056 D36 -59.268059 -59.501454 -59.939622 -60.613618 -61.466063 31 32 33 34 35 Eigenvalues -- -0.367221 -0.368360 -0.369405 -0.370286 -0.370949 R1 1.531648 1.531364 1.531109 1.530980 1.530918 R2 1.095581 1.095539 1.095512 1.095474 1.095459 R3 1.094377 1.094381 1.094487 1.094598 1.094803 R4 1.096110 1.096072 1.095942 1.095670 1.095283 R5 1.550463 1.547195 1.544419 1.542073 1.540458 R6 1.094104 1.094485 1.094899 1.095302 1.095712 R7 1.099812 1.100144 1.100299 1.100449 1.100449 R8 1.530347 1.530329 1.530119 1.529919 1.529741 R9 1.530943 1.530750 1.530423 1.529992 1.529520 R10 1.864091 1.863695 1.863761 1.864422 1.865270 R11 1.096876 1.096804 1.096927 1.097025 1.097226 R12 1.094912 1.094890 1.094829 1.094670 1.094504 R13 1.093859 1.093833 1.093789 1.093804 1.093765 R14 1.092180 1.092147 1.092160 1.092177 1.092253 R15 1.097652 1.097837 1.097921 1.098015 1.098021 R16 1.093882 1.093902 1.093951 1.093940 1.093933 A1 109.700513 109.817243 109.909419 109.972287 109.991385 A2 111.962568 111.920307 111.904130 111.918560 111.950489 A3 111.857496 111.699323 111.553711 111.401916 111.300035 A4 107.548127 107.538885 107.521461 107.494700 107.457247 A5 107.460119 107.518829 107.593236 107.672767 107.762890 A6 108.116154 108.158560 108.178215 108.206332 108.208980 A7 117.047594 116.884907 116.728786 116.640938 116.630394 A8 110.521097 110.588071 110.549455 110.420344 110.201339 A9 107.634330 107.843622 108.112308 108.419753 108.728224 A10 108.662974 108.578189 108.455717 108.327478 108.192263 A11 106.457462 106.357711 106.331134 106.301937 106.303453 A12 105.872673 105.967244 106.074253 106.167905 106.243491 A13 110.666092 110.649606 110.630187 110.622389 110.605501 A14 113.946366 113.770809 113.634186 113.524533 113.445097 A15 108.064755 107.984444 107.877926 107.816568 107.793365 A16 109.711477 109.848348 110.067332 110.341245 110.643891 A17 107.849771 107.829675 107.722602 107.486720 107.178448 A18 106.326671 106.491262 106.639445 106.765435 106.868433 A19 109.019303 109.070935 109.127627 109.196558 109.264062 A20 111.382526 111.370560 111.358052 111.322427 111.277519 A21 111.236924 111.186785 111.165191 111.136196 111.121463 A22 108.253765 108.285326 108.283385 108.309928 108.304632 A23 108.482443 108.473701 108.442846 108.404398 108.373234 A24 108.376935 108.366321 108.375877 108.383990 108.412375 A25 111.998569 111.984545 111.962303 111.935334 111.907133 A26 109.573394 109.497291 109.439177 109.385009 109.342782 A27 110.368745 110.437749 110.514169 110.574917 110.642197 A28 108.378973 108.368123 108.367276 108.368364 108.371630 A29 108.292184 108.295018 108.270919 108.267841 108.247264 A30 108.126293 108.156620 108.186490 108.210100 108.231370 D1 178.766088 177.876346 177.014017 176.421428 176.166831 D2 53.683846 52.984839 52.451349 52.216551 52.342247 D3 -61.493061 -62.458922 -63.253127 -63.706279 -63.727591 D4 -61.912643 -62.763437 -63.596694 -64.171716 -64.440039 D5 173.005115 172.345056 171.840638 171.623407 171.735378 D6 57.828208 56.901294 56.136162 55.700577 55.665539 D7 59.621698 58.682107 57.758873 57.122425 56.807733 D8 -65.460544 -66.209400 -66.803795 -67.082452 -67.016851 D9 179.362550 178.346838 177.491729 176.994718 176.913311 D10 149.999998 154.999803 159.999887 164.999821 169.999823 D11 25.809668 30.773343 35.601156 40.326482 44.997917 D12 -92.120272 -87.202174 -82.405770 -77.730816 -73.124617 D13 -83.992052 -79.102285 -74.381883 -69.733788 -65.151481 D14 151.817617 156.671255 161.219386 165.592873 169.846612 D15 33.887677 38.695738 43.212460 47.535575 51.724079 D16 29.635470 34.545144 39.318633 44.000537 48.607753 D17 -94.554860 -89.681317 -85.080098 -80.672802 -76.394153 D18 147.515200 152.343166 156.912976 161.269900 165.483313 D19 -66.109950 -66.263472 -66.253066 -66.057040 -65.601412 D20 53.281318 53.192756 53.229583 53.480923 53.945650 D21 174.305483 174.160569 174.186118 174.403448 174.863478 D22 60.469407 60.177679 60.158367 60.409011 60.974097 D23 179.860675 179.633907 179.641016 179.946975 -179.478841 D24 -59.115160 -59.398280 -59.402449 -59.130500 -58.561013 D25 175.878978 175.843834 176.057368 176.470852 177.143902 D26 -64.729754 -64.699938 -64.459982 -63.991184 -63.309037 D27 56.294412 56.267875 56.496553 56.931341 57.608792 D28 -60.452941 -61.086585 -61.472678 -61.677274 -61.546376 D29 59.849286 59.141592 58.701026 58.444163 58.532875 D30 178.811191 178.135683 177.742371 177.517871 177.647473 D31 174.844957 174.255939 173.825425 173.498005 173.472359 D32 -64.852815 -65.515884 -66.000870 -66.380558 -66.448390 D33 54.109090 53.478206 53.040474 52.693149 52.666208 D34 58.470735 57.745678 57.246965 56.986200 57.110211 D35 178.772962 177.973855 177.420669 177.107637 177.189462 D36 -62.265132 -63.032054 -63.537986 -63.818656 -63.695940 36 37 38 39 40 Eigenvalues -- -0.371358 -0.371499 -0.371381 -0.371025 -0.370459 R1 1.530913 1.530935 1.531018 1.531113 1.531282 R2 1.095455 1.095498 1.095554 1.095625 1.095727 R3 1.095001 1.095234 1.095481 1.095707 1.095891 R4 1.094809 1.094237 1.093651 1.093100 1.092603 R5 1.539476 1.539199 1.539502 1.540358 1.541759 R6 1.096110 1.096468 1.096809 1.097098 1.097318 R7 1.100433 1.100369 1.100213 1.100051 1.099825 R8 1.529615 1.529606 1.529530 1.529488 1.529416 R9 1.529127 1.528746 1.528486 1.528291 1.528180 R10 1.866300 1.867367 1.868327 1.869269 1.870018 R11 1.097419 1.097628 1.097862 1.098058 1.098240 R12 1.094252 1.094039 1.093824 1.093605 1.093429 R13 1.093798 1.093789 1.093803 1.093847 1.093870 R14 1.092352 1.092494 1.092684 1.092932 1.093215 R15 1.098006 1.097943 1.097866 1.097777 1.097721 R16 1.093910 1.093861 1.093812 1.093747 1.093684 A1 109.981741 109.927003 109.861906 109.797028 109.748546 A2 112.003182 112.061690 112.126998 112.176748 112.196086 A3 111.211606 111.178598 111.155461 111.153685 111.156137 A4 107.425024 107.394682 107.382704 107.397650 107.430803 A5 107.853247 107.947820 108.041598 108.123072 108.197012 A6 108.200047 108.167516 108.111120 108.034124 107.957147 A7 116.713016 116.902978 117.110177 117.331620 117.502483 A8 109.910381 109.580596 109.225960 108.891490 108.593018 A9 109.037798 109.284654 109.507501 109.687785 109.828629 A10 108.083638 107.990968 107.954772 107.956486 107.995856 A11 106.275992 106.239163 106.194897 106.144060 106.122245 A12 106.287391 106.306794 106.304055 106.271936 106.228988 A13 110.585877 110.564274 110.559543 110.583344 110.629308 A14 113.367320 113.302682 113.190797 113.034972 112.803895 A15 107.860017 107.981649 108.189538 108.449434 108.769191 A16 110.939123 111.226316 111.473764 111.702836 111.914051 A17 106.813714 106.435997 106.081648 105.763349 105.493543 A18 106.944291 106.973787 106.971529 106.921199 106.844600 A19 109.322343 109.378412 109.427397 109.456910 109.465181 A20 111.234599 111.179960 111.130325 111.076691 111.017460 A21 111.102478 111.097319 111.105296 111.117187 111.148831 A22 108.330675 108.326196 108.315884 108.316565 108.306842 A23 108.326904 108.303080 108.272242 108.246365 108.241222 A24 108.436646 108.468887 108.502239 108.539867 108.574383 A25 111.877881 111.845380 111.809178 111.749863 111.668518 A26 109.307498 109.286563 109.266035 109.254791 109.230848 A27 110.701653 110.755157 110.809801 110.866624 110.945212 A28 108.370030 108.368736 108.363198 108.354037 108.331782 A29 108.236254 108.229680 108.223341 108.232731 108.266567 A30 108.249766 108.257915 108.272403 108.286842 108.302877 D1 176.534245 177.512412 179.134026 -178.877153 -176.897063 D2 53.039862 54.276254 56.088110 58.189597 60.240156 D3 -63.097644 -61.839652 -59.950149 -57.721942 -55.529409 D4 -64.085580 -63.144442 -61.539419 -59.543304 -57.541639 D5 172.420037 173.619401 175.414665 177.523446 179.595580 D6 56.282531 57.503495 59.376406 61.611907 63.826015 D7 57.124982 58.041809 59.603536 61.534124 63.452063 D8 -66.369400 -65.194348 -63.442379 -61.399126 -59.410718 D9 177.493094 178.689745 -179.480638 -177.310665 -175.180284 D10 174.999784 179.999900 -175.000186 -170.000217 -165.000200 D11 49.679933 54.364148 59.124050 63.919854 68.780461 D12 -68.534644 -63.929081 -59.237000 -54.456512 -49.571078 D13 -60.572044 -55.951372 -51.305089 -46.590467 -41.833575 D14 174.108105 178.412876 -177.180853 -172.670395 -168.052913 D15 55.893528 60.119648 64.458097 68.953239 73.595547 D16 53.173968 57.756321 62.361485 67.015626 71.730804 D17 -72.145883 -67.879431 -63.514279 -59.064302 -54.488534 D18 169.639540 173.827340 178.124671 -177.440668 -172.840074 D19 -65.007026 -64.178578 -63.234157 -62.262449 -61.270781 D20 54.583243 55.408229 56.340439 57.298487 58.246441 D21 175.489633 176.314810 177.261010 178.238407 179.211360 D22 61.673665 62.618056 63.599929 64.559706 65.443812 D23 -178.736065 -177.795137 -176.825475 -175.879358 -175.038967 D24 -57.829676 -56.888556 -55.904903 -54.939438 -54.074048 D25 177.880473 178.792301 179.694334 -179.473328 -178.730295 D26 -62.529257 -61.620893 -60.731070 -59.912393 -59.213074 D27 58.377132 59.285689 60.189502 61.027528 61.751845 D28 -61.252717 -60.517191 -59.669319 -58.558661 -57.386633 D29 58.782333 59.481629 60.285964 61.340175 62.417323 D30 177.933822 178.662749 179.505490 -179.394732 -178.264672 D31 173.617101 174.201944 174.944978 175.962167 177.085678 D32 -66.347848 -65.799236 -65.099739 -64.138997 -63.110366 D33 52.803640 53.381884 54.119786 55.126096 56.207639 D34 57.490932 58.358480 59.396257 60.703414 62.084279 D35 177.525982 178.357300 179.351540 -179.397750 -178.111766 D36 -63.322530 -62.461581 -61.428935 -60.132657 -58.793760 41 42 43 44 45 Eigenvalues -- -0.369709 -0.368807 -0.367799 -0.366750 -0.365734 R1 1.531419 1.531567 1.531637 1.531782 1.531769 R2 1.095805 1.095902 1.095990 1.096045 1.096151 R3 1.096049 1.096105 1.096047 1.095861 1.095561 R4 1.092266 1.092035 1.091939 1.091979 1.092118 R5 1.543611 1.545957 1.548779 1.551721 1.555020 R6 1.097468 1.097586 1.097619 1.097632 1.097584 R7 1.099537 1.099178 1.098874 1.098517 1.098180 R8 1.529203 1.529007 1.528914 1.528807 1.528854 R9 1.528055 1.528030 1.528006 1.528096 1.528358 R10 1.871119 1.871990 1.872859 1.873398 1.873076 R11 1.098410 1.098525 1.098615 1.098648 1.098587 R12 1.093310 1.093214 1.093202 1.093252 1.093367 R13 1.093901 1.093960 1.093951 1.093957 1.093969 R14 1.093577 1.093918 1.094167 1.094420 1.094452 R15 1.097653 1.097630 1.097622 1.097614 1.097660 R16 1.093629 1.093584 1.093570 1.093567 1.093603 A1 109.715988 109.672992 109.606047 109.540364 109.447652 A2 112.183401 112.160792 112.134551 112.105504 112.095179 A3 111.173013 111.191695 111.233865 111.274725 111.342928 A4 107.496619 107.567175 107.646458 107.734254 107.800654 A5 108.249122 108.290041 108.307929 108.314310 108.301425 A6 107.871326 107.810878 107.768177 107.731352 107.714065 A7 117.636675 117.778232 117.977851 118.168817 118.403567 A8 108.350875 108.122255 107.943200 107.812949 107.712791 A9 109.910994 109.949320 109.893310 109.770439 109.580615 A10 108.048226 108.087294 108.068231 108.033460 107.960692 A11 106.143981 106.199587 106.303808 106.438764 106.595564 A12 106.167916 106.108218 106.036278 105.976790 105.921791 A13 110.719062 110.801540 110.871570 110.960573 110.973294 A14 112.574557 112.308771 112.116166 111.911804 111.796741 A15 109.063788 109.417692 109.751295 110.101586 110.438891 A16 112.134725 112.323701 112.447798 112.476225 112.369475 A17 105.264935 105.069733 104.929410 104.848636 104.892770 A18 106.694902 106.537324 106.348097 106.178202 106.025032 A19 109.465793 109.454426 109.435036 109.418029 109.375313 A20 110.966961 110.922937 110.883425 110.865834 110.869340 A21 111.186099 111.226814 111.267414 111.299867 111.329729 A22 108.287616 108.280446 108.254434 108.229216 108.217062 A23 108.232848 108.227530 108.244807 108.258034 108.286167 A24 108.614297 108.641350 108.668202 108.681648 108.674768 A25 111.553007 111.417451 111.297749 111.189028 111.138598 A26 109.235614 109.231432 109.235520 109.241638 109.238992 A27 111.022252 111.112907 111.184396 111.255578 111.279940 A28 108.310009 108.285898 108.267922 108.238578 108.230894 A29 108.292167 108.339234 108.372909 108.401747 108.433666 A30 108.334608 108.362464 108.392501 108.425254 108.430245 D1 -175.206687 -174.239501 -173.955205 -174.224059 -174.935257 D2 61.964144 62.966772 63.281613 63.030435 62.331429 D3 -53.641299 -52.460319 -51.930791 -51.975329 -52.456402 D4 -55.798547 -54.786053 -54.463844 -54.685033 -55.381468 D5 -178.627716 -177.579780 -177.227026 -177.430539 -178.114782 D6 65.766841 66.993129 67.560570 67.563698 67.097386 D7 65.088010 66.020369 66.299278 66.039434 65.361664 D8 -57.741159 -56.773358 -56.463904 -56.706072 -57.371650 D9 -173.346602 -172.200449 -171.676308 -171.711835 -172.159481 D10 -160.000225 -155.000274 -150.000276 -145.000215 -140.000262 D11 73.592735 78.481946 83.411061 88.461846 93.682228 D12 -44.625661 -39.608120 -34.541298 -29.378688 -24.113489 D13 -37.017282 -32.188813 -27.300319 -22.365847 -17.391337 D14 -163.424323 -158.706593 -153.888982 -148.903786 -143.708847 D15 78.357282 83.203342 88.158660 93.255680 98.495435 D16 76.511467 81.316145 86.163584 91.078821 96.032028 D17 -49.895573 -45.201635 -40.425079 -35.459118 -30.285482 D18 -168.113969 -163.291701 -158.377437 -153.299652 -148.081199 D19 -60.524630 -59.929850 -59.579331 -59.428259 -59.404765 D20 58.937697 59.488964 59.770442 59.868647 59.852189 D21 179.944201 -179.472555 -179.156382 -179.031065 -179.033539 D22 66.126594 66.579653 66.825665 66.797143 66.594773 D23 -174.411079 -174.001533 -173.824562 -173.905952 -174.148274 D24 -53.404574 -52.963053 -52.751387 -52.805663 -53.034001 D25 -178.248075 -178.002326 -178.001828 -178.265004 -178.675001 D26 -58.785748 -58.583512 -58.652056 -58.968099 -59.418047 D27 62.220756 62.454969 62.421120 62.132190 61.696226 D28 -56.378861 -55.574766 -55.231637 -55.090836 -55.371271 D29 63.328519 64.015116 64.264046 64.304988 63.982157 D30 -177.263772 -176.489345 -176.156245 -176.026445 -176.329601 D31 177.978085 178.732212 179.036263 179.198421 179.076693 D32 -62.314535 -61.677906 -61.468054 -61.405756 -61.569879 D33 57.093174 57.817633 58.111655 58.262812 58.118363 D34 63.223397 64.206151 64.725579 65.069156 65.037257 D35 -177.069224 -176.203967 -175.778738 -175.535021 -175.609315 D36 -57.661515 -56.708428 -56.199029 -55.866453 -55.921073 46 47 48 49 50 Eigenvalues -- -0.364825 -0.364085 -0.363569 -0.363310 -0.363327 R1 1.531851 1.531872 1.531906 1.531924 1.531938 R2 1.096208 1.096253 1.096285 1.096280 1.096292 R3 1.095200 1.094772 1.094343 1.093896 1.093506 R4 1.092347 1.092686 1.093071 1.093521 1.093958 R5 1.557913 1.560544 1.562424 1.563461 1.563546 R6 1.097536 1.097420 1.097333 1.097266 1.097248 R7 1.097852 1.097615 1.097415 1.097314 1.097247 R8 1.528997 1.529213 1.529514 1.529850 1.530258 R9 1.528668 1.529020 1.529423 1.529859 1.530269 R10 1.872513 1.871336 1.869811 1.867963 1.865941 R11 1.098477 1.098320 1.098119 1.097891 1.097658 R12 1.093520 1.093749 1.093979 1.094233 1.094439 R13 1.093965 1.093936 1.093922 1.093891 1.093891 R14 1.094496 1.094489 1.094435 1.094375 1.094266 R15 1.097687 1.097714 1.097744 1.097782 1.097812 R16 1.093643 1.093707 1.093777 1.093837 1.093926 A1 109.372373 109.317866 109.285970 109.272946 109.289494 A2 112.048990 111.995660 111.913788 111.818748 111.704511 A3 111.425384 111.513898 111.615737 111.721182 111.831825 A4 107.880923 107.955111 108.023305 108.089804 108.134803 A5 108.278516 108.239860 108.194141 108.135608 108.077189 A6 107.697528 107.682082 107.672016 107.666721 107.666524 A7 118.584965 118.716264 118.783450 118.796203 118.756724 A8 107.704232 107.786855 107.951337 108.179684 108.470917 A9 109.330609 109.040146 108.729732 108.427584 108.151399 A10 107.877029 107.758722 107.638391 107.509295 107.350803 A11 106.770777 106.974058 107.170100 107.354458 107.527062 A12 105.887362 105.863822 105.860333 105.865850 105.882106 A13 111.019319 111.049530 111.084972 111.116264 111.158177 A14 111.641860 111.517687 111.370759 111.214456 111.030297 A15 110.755047 111.027249 111.255526 111.442499 111.565190 A16 112.200716 111.946693 111.645908 111.323981 111.009536 A17 104.985006 105.163240 105.403698 105.683521 105.999513 A18 105.916925 105.837901 105.806287 105.810056 105.850278 A19 109.338471 109.298277 109.255095 109.214847 109.181727 A20 110.883387 110.917117 110.965641 111.030539 111.096032 A21 111.344822 111.360194 111.362121 111.353192 111.336662 A22 108.210951 108.191495 108.189366 108.185850 108.199655 A23 108.315255 108.352084 108.383994 108.418275 108.438088 A24 108.659532 108.632633 108.595452 108.548789 108.499482 A25 111.087549 111.069395 111.058597 111.059009 111.058882 A26 109.229473 109.223888 109.213097 109.207164 109.195221 A27 111.314370 111.329914 111.339335 111.341336 111.344316 A28 108.218312 108.204196 108.198727 108.187915 108.192573 A29 108.461082 108.479897 108.500250 108.520929 108.539903 A30 108.441851 108.445069 108.442216 108.435368 108.420622 D1 -175.868010 -177.025385 -178.202995 -179.477699 179.317771 D2 61.386826 60.222899 59.017743 57.712027 56.500760 D3 -53.227356 -54.258942 -55.387717 -56.663683 -57.901593 D4 -56.293191 -57.427758 -58.593012 -59.853221 -61.062639 D5 -179.038355 179.820526 178.627726 177.336505 176.120350 D6 66.347463 65.338685 64.222266 62.960795 61.717997 D7 64.454623 63.325340 62.161577 60.902096 59.689881 D8 -58.290541 -59.426376 -60.617685 -61.908179 -63.127130 D9 -172.904723 -173.908216 -175.023145 -176.283888 -177.529483 D10 -135.000198 -130.000208 -125.000209 -120.000229 -115.000231 D11 98.988403 104.394030 109.871947 115.384647 120.897100 D12 -18.778874 -13.371322 -7.907027 -2.418774 3.083743 D13 -12.341396 -7.234476 -2.065426 3.142668 8.372244 D14 -138.352795 -132.840239 -127.193271 -121.472456 -115.730425 D15 103.879928 109.394409 115.027755 120.724123 126.456218 D16 101.087828 106.210007 111.412415 116.653922 121.908973 D17 -24.923571 -19.395756 -13.715429 -7.961202 -2.193696 D18 -142.690848 -137.161108 -131.494403 -125.764623 -120.007052 D19 -59.574228 -59.866757 -60.259729 -60.726261 -61.203982 D20 59.660484 59.339218 58.946067 58.489513 58.048024 D21 -179.224690 -179.546510 -179.952291 179.570297 179.099764 D22 66.125977 65.499144 64.713552 63.827025 62.910466 D23 -174.639311 -175.294881 -176.080653 -176.957202 -177.837528 D24 -53.524485 -54.180609 -54.979011 -55.876417 -56.785788 D25 -179.300105 179.958854 179.126504 178.244851 177.397478 D26 -60.065393 -60.835170 -61.667701 -62.539375 -63.350516 D27 61.049433 60.279101 59.433942 58.541410 57.701223 D28 -55.819115 -56.377250 -57.112974 -57.922275 -58.772414 D29 63.481166 62.890838 62.134839 61.308659 60.456599 D30 -176.800863 -177.381112 -178.141772 -178.979056 -179.855312 D31 178.821121 178.515027 178.072912 177.579702 177.040417 D32 -61.878598 -62.216885 -62.679275 -63.189363 -63.730570 D33 57.839374 57.511165 57.044114 56.522921 55.957519 D34 64.818005 64.470642 63.909128 63.240608 62.460115 D35 -175.881714 -176.261270 -176.843059 -177.528457 -178.310872 D36 -56.163743 -56.533219 -57.119670 -57.816173 -58.622783 51 52 53 54 55 Eigenvalues -- -0.363617 -0.364160 -0.364918 -0.365836 -0.366848 R1 1.531922 1.531915 1.531896 1.531810 1.531781 R2 1.096250 1.096244 1.096169 1.096100 1.096025 R3 1.093080 1.092792 1.092500 1.092301 1.092208 R4 1.094478 1.094874 1.095342 1.095711 1.095982 R5 1.562672 1.560923 1.558417 1.555555 1.552380 R6 1.097270 1.097376 1.097510 1.097717 1.097976 R7 1.097291 1.097324 1.097469 1.097598 1.097675 R8 1.530569 1.530970 1.531179 1.531308 1.531308 R9 1.530681 1.531066 1.531400 1.531604 1.531748 R10 1.863790 1.861722 1.859957 1.858583 1.857774 R11 1.097427 1.097216 1.097034 1.096922 1.096841 R12 1.094690 1.094806 1.094943 1.094995 1.094918 R13 1.093844 1.093853 1.093815 1.093790 1.093779 R14 1.094216 1.094084 1.094016 1.093953 1.093876 R15 1.097849 1.097869 1.097894 1.097901 1.097898 R16 1.093984 1.094072 1.094104 1.094125 1.094141 A1 109.333329 109.396341 109.477941 109.556867 109.653063 A2 111.596901 111.479723 111.387279 111.308489 111.248849 A3 111.910106 111.998961 112.040218 112.074498 112.081376 A4 108.195711 108.213034 108.251699 108.273843 108.273368 A5 108.003622 107.939609 107.860996 107.783244 107.719346 A6 107.664440 107.674723 107.683254 107.702858 107.721717 A7 118.643775 118.508804 118.309095 118.109664 117.874816 A8 108.795274 109.129375 109.443459 109.706999 109.901242 A9 107.933307 107.770982 107.697580 107.699181 107.797659 A10 107.192314 107.013496 106.841495 106.663528 106.506303 A11 107.682259 107.801139 107.916717 108.002687 108.072736 A12 105.905664 105.946385 105.984307 106.033670 106.088329 A13 111.188042 111.248180 111.306842 111.378997 111.496070 A14 110.855704 110.649693 110.502319 110.368116 110.267595 A15 111.625221 111.612009 111.506478 111.342956 111.071216 A16 110.713508 110.457946 110.256217 110.134365 110.085624 A17 106.341720 106.679546 107.012411 107.282545 107.522341 A18 105.908236 106.002120 106.076940 106.163328 106.231784 A19 109.148714 109.121246 109.101246 109.091562 109.082650 A20 111.171676 111.249514 111.331822 111.411791 111.489376 A21 111.317469 111.286762 111.254428 111.220104 111.175405 A22 108.194498 108.220684 108.225687 108.232813 108.255333 A23 108.469979 108.472165 108.482865 108.478446 108.465491 A24 108.449069 108.401154 108.355036 108.315527 108.281574 A25 111.063424 111.073906 111.088316 111.102988 111.115562 A26 109.196007 109.187546 109.197018 109.210631 109.232293 A27 111.346574 111.340340 111.326818 111.308393 111.284897 A28 108.178091 108.196930 108.195725 108.201873 108.222343 A29 108.555559 108.568157 108.573927 108.575604 108.567808 A30 108.411008 108.383651 108.368244 108.350319 108.327049 D1 178.106645 177.087235 176.062097 175.338478 174.702847 D2 55.309664 54.347149 53.437471 52.882216 52.473911 D3 -59.173015 -60.268887 -61.345245 -62.095798 -62.724136 D4 -62.236786 -63.267110 -64.249047 -64.943334 -65.554574 D5 174.966233 173.992804 173.126327 172.600404 172.216490 D6 60.483555 59.376768 58.343611 57.622391 57.018443 D7 58.492235 57.454772 56.447498 55.746793 55.122604 D8 -64.304746 -65.285314 -66.177128 -66.709470 -67.106333 D9 -178.787425 -179.901350 179.040156 178.312517 177.695621 D10 -110.000205 -105.000142 -100.000000 -95.000126 -89.999797 D11 126.384369 131.817751 137.139748 142.339854 147.392238 D12 8.573305 14.031176 19.421465 24.702288 29.901815 D13 13.592593 18.792427 23.924005 28.983074 33.943061 D14 -110.022832 -104.389679 -98.936247 -93.676946 -88.664904 D15 132.166103 137.823746 143.345470 148.685488 153.844673 D16 127.154243 132.371086 137.517669 142.587640 147.566924 D17 3.538818 9.188980 14.657417 19.927621 24.958960 D18 -114.272247 -108.597596 -103.060866 -97.709946 -92.531463 D19 -61.688698 -62.117953 -62.571871 -62.876887 -63.060644 D20 57.582396 57.215877 56.806077 56.553066 56.439529 D21 178.608804 178.213689 177.779474 177.507428 177.373066 D22 62.007790 61.173868 60.429533 59.917327 59.651637 D23 -178.721116 -179.492301 179.807481 179.347280 179.151811 D24 -57.694708 -58.494490 -59.219122 -59.698359 -59.914653 D25 176.605884 175.940828 175.365619 175.041707 174.964266 D26 -64.123022 -64.725342 -65.256434 -65.528340 -65.535560 D27 56.903386 56.272470 55.716963 55.426021 55.397976 D28 -59.576345 -60.327591 -60.964234 -61.371084 -61.505885 D29 59.638071 58.911152 58.287911 57.906367 57.818458 D30 179.316140 178.545897 177.901250 177.494803 177.377404 D31 176.536326 176.033956 175.565408 175.243136 175.062123 D32 -64.249258 -64.727300 -65.182447 -65.479413 -65.613534 D33 55.428811 54.907445 54.430892 54.109022 53.945412 D34 61.666185 60.840670 60.039589 59.413018 58.936612 D35 -179.119399 -179.920586 179.291735 178.690469 178.260955 D36 -59.441330 -60.285841 -61.094926 -61.721096 -62.180099 56 57 58 59 60 Eigenvalues -- -0.367882 -0.368866 -0.369740 -0.370463 -0.371008 R1 1.531686 1.531610 1.531466 1.531290 1.531140 R2 1.095951 1.095860 1.095782 1.095710 1.095621 R3 1.092210 1.092271 1.092497 1.092765 1.093200 R4 1.096136 1.096209 1.096106 1.095960 1.095718 R5 1.549327 1.546493 1.544117 1.542157 1.540727 R6 1.098290 1.098654 1.099018 1.099409 1.099731 R7 1.097716 1.097688 1.097605 1.097458 1.097209 R8 1.531180 1.530927 1.530570 1.530160 1.529723 R9 1.531757 1.531616 1.531461 1.531162 1.530801 R10 1.857549 1.857988 1.858928 1.860407 1.862261 R11 1.096843 1.096923 1.097042 1.097232 1.097427 R12 1.094741 1.094445 1.094063 1.093646 1.093238 R13 1.093770 1.093759 1.093764 1.093793 1.093813 R14 1.093832 1.093816 1.093815 1.093850 1.093888 R15 1.097881 1.097838 1.097805 1.097738 1.097711 R16 1.094124 1.094097 1.094047 1.093985 1.093925 A1 109.722934 109.782529 109.806732 109.824648 109.844132 A2 111.202248 111.173100 111.150467 111.142073 111.142407 A3 112.101669 112.110356 112.148393 112.163001 112.156905 A4 108.265991 108.253303 108.215321 108.176236 108.111459 A5 107.649577 107.577351 107.514008 107.446724 107.416607 A6 107.752656 107.795680 107.853715 107.932650 108.010938 A7 117.680574 117.517054 117.410779 117.329638 117.223145 A8 110.016372 110.045080 109.999441 109.892109 109.739068 A9 107.942741 108.146487 108.355894 108.606763 108.878268 A10 106.359969 106.246469 106.173228 106.136619 106.145352 A11 108.118254 108.126497 108.103601 108.047737 108.002017 A12 106.143743 106.195639 106.243876 106.278359 106.309163 A13 111.644661 111.872042 112.138402 112.452098 112.752197 A14 110.214564 110.198983 110.200667 110.231383 110.298340 A15 110.741283 110.336132 109.899622 109.431382 108.964330 A16 110.109559 110.183401 110.315816 110.474431 110.679303 A17 107.675011 107.736277 107.741071 107.660115 107.519336 A18 106.288455 106.337032 106.350671 106.370127 106.371186 A19 109.085179 109.098885 109.113418 109.144888 109.177363 A20 111.573508 111.661907 111.751946 111.825279 111.865004 A21 111.125449 111.064682 110.992318 110.922478 110.855788 A22 108.271798 108.284749 108.307519 108.327524 108.349262 A23 108.442150 108.411724 108.379164 108.340766 108.315526 A24 108.250574 108.225104 108.201293 108.183056 108.180615 A25 111.128782 111.144365 111.154077 111.169113 111.175248 A26 109.260828 109.297223 109.331587 109.357561 109.384082 A27 111.256162 111.215560 111.182512 111.146858 111.118026 A28 108.238689 108.260034 108.277696 108.296344 108.309107 A29 108.555356 108.535860 108.519812 108.496331 108.486077 A30 108.310360 108.297736 108.285514 108.285720 108.279831 D1 174.476092 174.680339 175.601457 177.001907 178.842122 D2 52.496043 52.953452 54.091218 55.690069 57.722386 D3 -62.909042 -62.642766 -61.655760 -60.181147 -58.254745 D4 -65.774527 -65.565770 -64.690617 -63.332553 -61.560177 D5 172.245424 172.707343 173.799144 175.355610 177.320087 D6 56.840338 57.111125 58.052166 59.484393 61.342957 D7 54.923641 55.173095 56.133111 57.596712 59.465637 D8 -67.056408 -66.553792 -65.377128 -63.715126 -61.654099 D9 177.538507 177.849989 178.875894 -179.586342 -177.631230 D10 -84.999760 -79.999762 -74.999780 -69.999788 -64.999794 D11 152.296384 157.054695 161.695722 166.243882 170.708306 D12 34.971391 39.925360 44.810468 49.594497 54.293177 D13 38.837125 43.667073 48.473096 53.246005 57.979077 D14 -83.866731 -79.278469 -74.831401 -70.510325 -66.312822 D15 158.808276 163.592195 168.283344 172.840290 177.272049 D16 152.474810 157.313136 162.128534 166.897680 171.649336 D17 29.770954 34.367594 38.824037 43.141350 47.357437 D18 -87.554039 -82.761741 -78.061218 -73.508035 -69.057692 D19 -63.080254 -62.834203 -62.326891 -61.601648 -60.759362 D20 56.494270 56.820472 57.422022 58.239051 59.155044 D21 177.411525 177.723838 178.306562 179.102043 -180.004250 D22 59.683581 60.120180 60.912838 62.019433 63.322972 D23 179.258105 179.774855 -179.338249 -178.139868 -176.762622 D24 -59.824640 -59.321779 -58.453708 -57.276876 -55.921916 D25 175.160876 175.728583 176.610637 177.779189 179.113015 D26 -65.264601 -64.616741 -63.640450 -62.380113 -60.972580 D27 55.652654 56.286625 57.244090 58.482880 59.868126 D28 -61.368275 -60.920748 -60.160571 -59.182033 -58.002053 D29 58.002707 58.509637 59.319798 60.347530 61.564264 D30 177.541496 178.030976 178.827548 179.850058 -178.941409 D31 175.031466 175.150567 175.478685 175.922802 176.521837 D32 -65.597552 -65.419048 -65.040946 -64.547635 -63.911847 D33 53.941237 54.102291 54.466805 54.954893 55.582481 D34 58.682634 58.664856 58.911903 59.359404 60.019156 D35 178.053615 178.095241 178.392272 178.888968 179.585473 D36 -62.407595 -62.383420 -62.099977 -61.608504 -60.920200 61 62 63 64 65 Eigenvalues -- -0.371360 -0.371497 -0.371398 -0.371052 -0.370463 R1 1.531043 1.530965 1.530885 1.530819 1.530792 R2 1.095562 1.095507 1.095465 1.095446 1.095446 R3 1.093650 1.094161 1.094668 1.095131 1.095515 R4 1.095492 1.095265 1.095049 1.094855 1.094695 R5 1.539751 1.539202 1.539160 1.539730 1.540897 R6 1.100041 1.100328 1.100595 1.100809 1.100950 R7 1.096898 1.096504 1.096069 1.095589 1.095088 R8 1.529254 1.528803 1.528372 1.528024 1.527758 R9 1.530292 1.529665 1.528961 1.528262 1.527613 R10 1.864461 1.867094 1.870048 1.873114 1.876220 R11 1.097673 1.097912 1.098152 1.098354 1.098517 R12 1.092862 1.092525 1.092214 1.091952 1.091735 R13 1.093844 1.093857 1.093867 1.093854 1.093826 R14 1.093962 1.094035 1.094107 1.094174 1.094229 R15 1.097666 1.097644 1.097637 1.097638 1.097658 R16 1.093860 1.093801 1.093744 1.093697 1.093649 A1 109.881118 109.920162 109.955124 109.962292 109.948018 A2 111.149472 111.170607 111.213236 111.281316 111.376012 A3 112.122367 112.073976 112.015503 111.966466 111.924241 A4 108.042978 107.961906 107.874552 107.787834 107.703049 A5 107.390135 107.392201 107.412069 107.444122 107.479648 A6 108.093890 108.158824 108.204770 108.230302 108.237660 A7 117.081990 116.926156 116.778958 116.702556 116.675111 A8 109.546737 109.319020 109.055638 108.758292 108.443048 A9 109.196009 109.530256 109.871101 110.173058 110.432341 A10 106.189774 106.229282 106.270450 106.289563 106.309273 A11 107.968821 107.985507 108.043070 108.137441 108.254509 A12 106.318626 106.315346 106.284784 106.232313 106.161304 A13 113.023554 113.275110 113.522536 113.766193 114.026103 A14 110.404208 110.548637 110.712511 110.872683 111.021820 A15 108.493161 108.036016 107.603503 107.243537 106.938211 A16 110.926645 111.201732 111.492107 111.769376 112.012748 A17 107.298316 107.011785 106.652232 106.245075 105.818899 A18 106.396690 106.416698 106.443379 106.457925 106.459075 A19 109.223534 109.278626 109.347601 109.423472 109.507832 A20 111.873201 111.853635 111.824458 111.788898 111.763086 A21 110.806628 110.761138 110.711699 110.656135 110.592269 A22 108.360795 108.369874 108.373444 108.376880 108.375323 A23 108.287250 108.262070 108.231686 108.200931 108.164033 A24 108.191675 108.217956 108.254546 108.297505 108.341139 A25 111.183425 111.180413 111.173539 111.159147 111.142304 A26 109.388585 109.385935 109.370569 109.346775 109.313444 A27 111.101873 111.098644 111.111282 111.131665 111.161802 A28 108.320376 108.323733 108.319427 108.313248 108.300517 A29 108.472116 108.467450 108.466301 108.469348 108.477616 A30 108.286580 108.297330 108.312715 108.334178 108.359017 D1 -179.237894 -177.713793 -176.660713 -176.296931 -176.445319 D2 59.841671 61.607545 62.918559 63.542977 63.631854 D3 -56.219173 -54.509735 -53.203945 -52.514946 -52.303086 D4 -59.697008 -58.235154 -57.241159 -56.937578 -57.140844 D5 179.382557 -178.913816 -177.661886 -177.097670 -177.063671 D6 63.321713 64.968905 66.215609 66.844406 67.001388 D7 61.416330 62.942844 63.985237 64.335547 64.179240 D8 -59.504105 -57.735818 -56.435490 -55.824545 -55.743587 D9 -175.564949 -173.853098 -172.557995 -171.882469 -171.678528 D10 -59.999871 -54.999813 -49.999841 -44.999794 -39.999846 D11 175.100369 179.430901 -176.282864 -171.985104 -167.657248 D12 58.869043 63.360208 67.774784 72.176530 76.599675 D13 62.666802 67.296233 71.888157 76.467394 81.057079 D14 -62.232957 -58.273054 -54.394866 -50.517915 -46.600322 D15 -178.464283 -174.343746 -170.337219 -166.356282 -162.343400 D16 176.354078 -178.993539 -174.390265 -169.818410 -165.246512 D17 51.454318 55.437174 59.326712 63.196281 67.096087 D18 -64.777007 -60.633518 -56.615641 -52.642085 -48.646991 D19 -59.977140 -59.497232 -59.330167 -59.457750 -59.875713 D20 59.987515 60.502979 60.701835 60.606382 60.226170 D21 -179.186221 -178.682139 -178.490738 -178.594018 -178.980231 D22 64.638651 65.721500 66.539918 67.058882 67.270723 D23 -175.396694 -174.278289 -173.428080 -172.876986 -172.627395 D24 -54.570430 -53.463406 -52.620653 -52.077386 -51.833795 D25 -179.536033 -178.449062 -177.654993 -177.211991 -177.123039 D26 -59.571379 -58.448851 -57.622991 -57.147860 -57.021156 D27 61.254886 62.366031 63.184436 63.651740 63.772443 D28 -56.747360 -55.541088 -54.431391 -53.458349 -52.676865 D29 62.840954 64.047800 65.137949 66.079023 66.812811 D30 -177.663517 -176.447057 -175.339841 -174.374767 -173.612870 D31 177.166234 177.729090 178.162686 178.465295 178.578642 D32 -63.245452 -62.682022 -62.267974 -61.997333 -61.931683 D33 56.250077 56.823121 57.254236 57.548876 57.642636 D34 60.783679 61.533472 62.229625 62.866136 63.362342 D35 -179.628008 -178.877640 -178.201035 -177.596492 -177.147983 D36 -60.132478 -59.372497 -58.678825 -58.050282 -57.573664 66 67 68 69 70 Eigenvalues -- -0.369653 -0.368666 -0.367562 -0.366412 -0.365300 R1 1.530824 1.530982 1.531275 1.531700 1.532215 R2 1.095463 1.095499 1.095514 1.095576 1.095593 R3 1.095794 1.095980 1.096040 1.096027 1.095893 R4 1.094571 1.094495 1.094471 1.094502 1.094583 R5 1.542748 1.544985 1.548114 1.551217 1.554835 R6 1.100985 1.100935 1.100644 1.100287 1.099761 R7 1.094601 1.094080 1.093707 1.093213 1.092891 R8 1.527605 1.527576 1.527588 1.527816 1.528075 R9 1.527120 1.526732 1.526629 1.526617 1.526916 R10 1.878914 1.881567 1.882658 1.883959 1.883323 R11 1.098611 1.098628 1.098584 1.098404 1.098169 R12 1.091588 1.091483 1.091481 1.091514 1.091636 R13 1.093790 1.093725 1.093682 1.093624 1.093570 R14 1.094272 1.094304 1.094307 1.094309 1.094273 R15 1.097671 1.097701 1.097750 1.097783 1.097858 R16 1.093620 1.093603 1.093592 1.093629 1.093651 A1 109.891969 109.833098 109.730095 109.655476 109.551865 A2 111.506450 111.641315 111.809287 111.930091 112.058204 A3 111.905320 111.898126 111.911239 111.967197 112.029835 A4 107.621376 107.542439 107.478303 107.415609 107.371222 A5 107.512836 107.537210 107.555570 107.545613 107.538021 A6 108.225365 108.204948 108.165235 108.126807 108.083163 A7 116.754883 116.830478 116.991696 117.072474 117.173955 A8 108.123062 107.838549 107.595528 107.474673 107.429745 A9 110.606152 110.711469 110.700396 110.572010 110.342250 A10 106.304244 106.317026 106.375698 106.447445 106.612091 A11 108.386694 108.538096 108.650366 108.798936 108.877942 A12 106.071925 105.984340 105.876042 105.811952 105.736479 A13 114.252678 114.506312 114.664420 114.837258 114.940212 A14 111.132922 111.240932 111.280995 111.325954 111.301733 A15 106.775173 106.632507 106.701482 106.769130 106.976112 A16 112.193167 112.311955 112.316212 112.258087 112.064343 A17 105.424236 105.063524 104.823513 104.647201 104.624302 A18 106.429874 106.382830 106.318854 106.239191 106.182281 A19 109.588746 109.672557 109.738247 109.803423 109.845193 A20 111.737709 111.723884 111.722868 111.725646 111.757850 A21 110.531410 110.465668 110.413856 110.358391 110.314641 A22 108.375469 108.371968 108.367245 108.370154 108.362765 A23 108.129111 108.093131 108.060865 108.036395 108.025923 A24 108.381165 108.415908 108.439137 108.447532 108.433764 A25 111.125569 111.108923 111.096808 111.085243 111.086870 A26 109.281110 109.246387 109.206410 109.183894 109.144342 A27 111.190773 111.220270 111.256707 111.281732 111.316538 A28 108.289190 108.275451 108.256056 108.247519 108.226342 A29 108.485580 108.497095 108.510391 108.516403 108.531489 A30 108.382800 108.407128 108.428593 108.440026 108.448184 D1 -177.057529 -177.956960 -178.982192 180.005831 179.148551 D2 63.219039 62.470898 61.449685 60.384365 59.281101 D3 -52.519668 -53.056573 -53.803984 -54.657258 -55.526392 D4 -57.808718 -58.759646 -59.826146 -60.889137 -61.789325 D5 -177.532150 -178.331788 -179.394269 179.489396 178.343224 D6 66.729142 66.140741 65.352063 64.447774 63.535732 D7 63.574846 62.688584 61.700307 60.714635 59.895767 D8 -56.148586 -56.883558 -57.867816 -58.906831 -59.971684 D9 -171.887294 -172.411029 -173.121484 -173.948454 -174.779176 D10 -35.000193 -30.000052 -25.000267 -20.000282 -15.000263 D11 -163.192771 -158.670301 -153.849470 -148.959498 -143.754840 D12 81.134505 85.738862 90.575524 95.498164 100.663889 D13 85.691189 90.382487 95.216057 100.166160 105.299284 D14 -42.501389 -38.287762 -33.633147 -28.793056 -23.455293 D15 -158.174113 -153.878598 -149.208152 -144.335395 -139.036564 D16 -160.656355 -155.989213 -151.199099 -146.217529 -141.051697 D17 71.151067 75.340538 79.951698 84.823255 90.193726 D18 -44.521657 -40.250298 -35.623308 -30.719084 -25.387545 D19 -60.380648 -61.105533 -61.755353 -62.423743 -62.878461 D20 59.759117 59.076941 58.464511 57.845298 57.430318 D21 -179.455414 179.852072 179.232901 178.588208 178.147367 D22 67.271386 67.024875 66.575006 66.070736 65.495793 D23 -172.588849 -172.792651 -173.205130 -173.660223 -174.195428 D24 -51.803380 -52.017520 -52.436740 -52.917313 -53.478379 D25 -177.296565 -177.749985 -178.412460 -179.140052 -179.887134 D26 -57.156800 -57.567511 -58.192596 -58.871010 -59.578355 D27 63.628669 63.207620 62.575794 61.871900 61.138694 D28 -52.096113 -51.699998 -51.675093 -51.805457 -52.279960 D29 67.348392 67.694958 67.662845 67.500442 66.975582 D30 -173.050593 -172.677886 -172.686506 -172.833704 -173.352368 D31 178.609913 178.466979 178.236176 177.878289 177.448830 D32 -61.945581 -62.138065 -62.425886 -62.815812 -63.295627 D33 57.655433 57.489091 57.224763 56.850042 56.376422 D34 63.789779 64.044808 64.135644 64.063061 63.789650 D35 -176.765715 -176.560236 -176.526418 -176.631040 -176.954807 D36 -57.164700 -56.933080 -56.875769 -56.965187 -57.282758 71 72 73 Eigenvalues -- -0.364313 -0.363542 -0.363066 R1 1.532804 1.533391 1.533980 R2 1.095617 1.095643 1.095679 R3 1.095696 1.095414 1.095087 R4 1.094721 1.094943 1.095228 R5 1.558169 1.561061 1.562983 R6 1.099134 1.098449 1.097780 R7 1.092621 1.092492 1.092542 R8 1.528470 1.528873 1.529253 R9 1.527386 1.528092 1.528983 R10 1.882066 1.879875 1.876770 R11 1.097840 1.097421 1.096967 R12 1.091807 1.092057 1.092376 R13 1.093533 1.093532 1.093541 R14 1.094228 1.094176 1.094118 R15 1.097922 1.097981 1.098048 R16 1.093709 1.093772 1.093845 A1 109.470843 109.401631 109.354025 A2 112.133824 112.165901 112.155231 A3 112.124079 112.233305 112.348030 A4 107.338573 107.342428 107.359991 A5 107.509324 107.460264 107.404281 A6 108.047060 108.013088 107.989475 A7 117.200977 117.171884 117.081103 A8 107.537047 107.785046 108.145626 A9 109.984273 109.526016 109.009322 A10 106.825245 107.100298 107.412453 A11 108.941423 108.943771 108.893284 A12 105.698049 105.688156 105.707929 A13 115.008785 115.040670 115.028053 A14 111.258304 111.160657 111.028670 A15 107.210307 107.483771 107.749260 A16 111.788860 111.431596 111.022340 A17 104.712924 104.934118 105.279068 A18 106.139743 106.118767 106.124594 A19 109.876932 109.896117 109.900348 A20 111.794289 111.843044 111.892519 A21 110.274226 110.234251 110.199358 A22 108.364811 108.369807 108.376125 A23 108.022961 108.044806 108.081651 A24 108.405695 108.350076 108.287867 A25 111.093578 111.099693 111.107208 A26 109.111431 109.081672 109.061029 A27 111.345786 111.378167 111.407834 A28 108.214898 108.203360 108.192034 A29 108.540517 108.549221 108.559035 A30 108.446481 108.439230 108.422560 D1 178.622612 178.478523 178.640527 D2 58.376059 57.696844 57.223792 D3 -56.260230 -56.826102 -57.247824 D4 -62.361947 -62.526791 -62.380992 D5 177.391500 176.691529 176.202273 D6 62.755211 62.168583 61.730657 D7 59.399794 59.294027 59.485342 D8 -60.846758 -61.487653 -61.931393 D9 -175.483048 -176.010599 -176.403010 D10 -10.000251 -5.000255 -0.000255 D11 -138.388130 -132.828169 -127.132115 D12 105.968710 111.447031 117.052789 D13 110.620920 116.140045 121.798518 D14 -17.766960 -11.687868 -5.333341 D15 -133.410119 -127.412668 -121.148438 D16 -135.636441 -129.987487 -124.170664 D17 95.975679 102.184600 108.697477 D18 -19.667481 -13.540200 -7.117619 D19 -63.191423 -63.213644 -63.051711 D20 57.165098 57.194033 57.399236 D21 177.843253 177.806881 177.942356 D22 64.931081 64.477915 64.083362 D23 -174.712398 -175.114408 -175.465691 D24 -54.034243 -54.501560 -54.922571 D25 179.417982 178.894841 178.503044 D26 -60.225497 -60.697482 -61.046009 D27 60.452658 59.915366 59.497111 D28 -52.972570 -53.825512 -54.787347 D29 66.252018 65.369664 64.385336 D30 -174.081159 -174.971655 -175.971612 D31 176.933355 176.418325 175.917836 D32 -63.842056 -64.386499 -64.909480 D33 55.824767 55.272181 54.733571 D34 63.328892 62.738964 62.028179 D35 -177.446520 -178.065860 -178.799138 D36 -57.779697 -58.407180 -59.156087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516686 0.487051 0.684080 2 6 0 0.228845 -0.781878 1.116627 3 6 0 1.429862 -0.601083 2.100389 4 6 0 1.715056 0.843087 2.514696 5 1 0 2.000338 1.434278 1.635808 6 1 0 0.844824 1.313246 2.978305 7 1 0 2.543044 0.874680 3.228328 8 1 0 -1.313022 0.218496 -0.018942 9 1 0 -0.986883 0.998570 1.530531 10 1 0 0.139281 1.203358 0.177981 11 1 0 0.614048 -1.276114 0.215256 12 1 0 -0.485643 -1.482239 1.555548 13 6 0 2.690261 -1.274957 1.557175 14 1 0 2.505924 -2.328739 1.327702 15 1 0 2.995610 -0.770703 0.630785 16 1 0 3.515636 -1.213601 2.272359 17 17 0 1.004654 -1.497797 3.693301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533980 0.000000 3 C 2.641783 1.562983 0.000000 4 C 2.908366 2.608435 1.529253 0.000000 5 H 2.852795 2.884282 2.164248 1.096967 0.000000 6 H 2.792809 2.869638 2.185786 1.092376 1.775432 7 H 3.998175 3.543865 2.165478 1.093541 1.773076 8 H 1.095679 2.160468 3.561838 3.997336 3.898035 9 H 1.095087 2.195292 2.953691 2.879798 3.020665 10 H 1.095228 2.197781 2.935517 2.841320 2.375314 11 H 2.146417 1.097780 2.162162 3.315216 3.359463 12 H 2.153723 1.092542 2.177716 3.342182 3.833094 13 C 3.761844 2.548681 1.528983 2.520710 2.796806 14 H 4.180800 2.760873 2.177096 3.477774 3.809309 15 H 3.731086 2.809120 2.154082 2.791641 2.619652 16 H 4.655585 3.510712 2.180643 2.744227 3.116503 17 Cl 3.912736 2.784540 1.876770 2.715422 3.717758 6 7 8 9 10 6 H 0.000000 7 H 1.771666 0.000000 8 H 3.852047 5.083757 0.000000 9 H 2.355892 3.918960 1.765148 0.000000 10 H 2.889927 3.897527 1.765762 1.771884 0.000000 11 H 3.793743 4.174391 2.449961 3.076868 2.524792 12 H 3.407215 4.186431 2.460910 2.531063 3.082313 13 C 3.481959 2.726786 4.554209 4.323311 3.814671 14 H 4.329872 3.725003 4.783953 4.828232 4.404380 15 H 3.805203 3.107946 4.468218 4.449732 3.501509 16 H 3.743869 2.494139 5.533255 5.071163 4.650579 17 Cl 2.904949 2.865570 4.700854 3.856895 4.516921 11 12 13 14 15 11 H 0.000000 12 H 1.745907 0.000000 13 C 2.472126 3.182661 0.000000 14 H 2.434081 3.117362 1.094118 0.000000 15 H 2.469806 3.671592 1.098048 1.775658 0.000000 16 H 3.557358 4.073846 1.093845 1.776353 1.778019 17 Cl 3.506923 2.605995 2.730194 2.922385 3.724456 16 17 16 H 0.000000 17 Cl 2.899116 0.000000 Symmetry turned off by external request. Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4498234 1.9676218 1.7739939 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.51453 -10.25971 -10.19379 -10.18758 -10.18678 Alpha occ. eigenvalues -- -10.18358 -9.43103 -7.19445 -7.18542 -7.18540 Alpha occ. eigenvalues -- -0.85753 -0.76911 -0.73713 -0.70065 -0.63774 Alpha occ. eigenvalues -- -0.54341 -0.47353 -0.46429 -0.44249 -0.42263 Alpha occ. eigenvalues -- -0.40816 -0.38775 -0.37974 -0.37024 -0.34463 Alpha occ. eigenvalues -- -0.33959 -0.32961 -0.28271 -0.28194 Alpha virt. eigenvalues -- 0.01589 0.07760 0.12086 0.13033 0.13362 Alpha virt. eigenvalues -- 0.14455 0.15345 0.16591 0.17402 0.18079 Alpha virt. eigenvalues -- 0.18660 0.20254 0.21532 0.23330 0.25768 Alpha virt. eigenvalues -- 0.28984 0.39858 0.44462 0.46805 0.48066 Alpha virt. eigenvalues -- 0.50150 0.52140 0.53944 0.56210 0.56541 Alpha virt. eigenvalues -- 0.56923 0.59546 0.65134 0.68203 0.69857 Alpha virt. eigenvalues -- 0.71560 0.76929 0.77618 0.83836 0.85291 Alpha virt. eigenvalues -- 0.86176 0.87629 0.88171 0.89061 0.90295 Alpha virt. eigenvalues -- 0.91793 0.92242 0.92860 0.94476 0.95841 Alpha virt. eigenvalues -- 0.97155 0.97768 0.99989 1.03053 1.05898 Alpha virt. eigenvalues -- 1.10368 1.13520 1.29572 1.38349 1.41479 Alpha virt. eigenvalues -- 1.43116 1.54692 1.61239 1.75923 1.79370 Alpha virt. eigenvalues -- 1.82951 1.84672 1.88573 1.92815 1.97455 Alpha virt. eigenvalues -- 1.97911 2.03756 2.07205 2.10655 2.21924 Alpha virt. eigenvalues -- 2.24367 2.27139 2.27780 2.31659 2.34765 Alpha virt. eigenvalues -- 2.42447 2.46680 2.48180 2.57733 2.70391 Alpha virt. eigenvalues -- 2.73311 4.08626 4.21510 4.29308 4.30459 Alpha virt. eigenvalues -- 4.38842 4.63184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062877 0.366085 -0.035674 -0.008924 -0.000462 0.001189 2 C 0.366085 5.080107 0.338975 -0.054028 -0.003332 -0.004784 3 C -0.035674 0.338975 4.979563 0.374608 -0.027675 -0.028405 4 C -0.008924 -0.054028 0.374608 5.141701 0.357285 0.373551 5 H -0.000462 -0.003332 -0.027675 0.357285 0.574979 -0.028956 6 H 0.001189 -0.004784 -0.028405 0.373551 -0.028956 0.541390 7 H 0.000296 0.005103 -0.030903 0.373558 -0.029192 -0.027614 8 H 0.373267 -0.027474 0.004221 0.000371 0.000002 -0.000024 9 H 0.379444 -0.033169 -0.004420 0.000210 -0.000182 0.002487 10 H 0.378796 -0.034063 -0.004744 0.000576 0.002706 -0.000174 11 H -0.039680 0.373620 -0.045745 0.003307 0.000085 -0.000035 12 H -0.033292 0.376666 -0.031856 0.003187 -0.000034 0.000155 13 C 0.002414 -0.047462 0.365293 -0.060696 -0.003236 0.005275 14 H 0.000069 -0.004752 -0.030527 0.005280 -0.000061 -0.000177 15 H 0.000120 -0.004206 -0.027999 -0.003125 0.002374 -0.000068 16 H -0.000151 0.005108 -0.031579 -0.004151 -0.000031 -0.000027 17 Cl 0.002842 -0.068241 0.256226 -0.072324 0.005783 -0.001181 7 8 9 10 11 12 1 C 0.000296 0.373267 0.379444 0.378796 -0.039680 -0.033292 2 C 0.005103 -0.027474 -0.033169 -0.034063 0.373620 0.376666 3 C -0.030903 0.004221 -0.004420 -0.004744 -0.045745 -0.031856 4 C 0.373558 0.000371 0.000210 0.000576 0.003307 0.003187 5 H -0.029192 0.000002 -0.000182 0.002706 0.000085 -0.000034 6 H -0.027614 -0.000024 0.002487 -0.000174 -0.000035 0.000155 7 H 0.547300 -0.000007 -0.000036 -0.000021 -0.000146 -0.000126 8 H -0.000007 0.566708 -0.029803 -0.030957 -0.003180 -0.003348 9 H -0.000036 -0.029803 0.560251 -0.032820 0.004986 -0.003970 10 H -0.000021 -0.030957 -0.032820 0.573921 -0.004212 0.004645 11 H -0.000146 -0.003180 0.004986 -0.004212 0.593050 -0.031713 12 H -0.000126 -0.003348 -0.003970 0.004645 -0.031713 0.545431 13 C -0.004812 -0.000124 0.000069 0.000193 -0.006461 0.002317 14 H -0.000027 -0.000002 -0.000002 0.000008 0.002665 0.000657 15 H -0.000046 -0.000013 -0.000010 0.000157 0.001421 0.000043 16 H 0.004129 0.000002 0.000006 -0.000020 0.000393 -0.000234 17 Cl -0.001961 -0.000199 0.000940 -0.000039 0.004887 -0.004500 13 14 15 16 17 1 C 0.002414 0.000069 0.000120 -0.000151 0.002842 2 C -0.047462 -0.004752 -0.004206 0.005108 -0.068241 3 C 0.365293 -0.030527 -0.027999 -0.031579 0.256226 4 C -0.060696 0.005280 -0.003125 -0.004151 -0.072324 5 H -0.003236 -0.000061 0.002374 -0.000031 0.005783 6 H 0.005275 -0.000177 -0.000068 -0.000027 -0.001181 7 H -0.004812 -0.000027 -0.000046 0.004129 -0.001961 8 H -0.000124 -0.000002 -0.000013 0.000002 -0.000199 9 H 0.000069 -0.000002 -0.000010 0.000006 0.000940 10 H 0.000193 0.000008 0.000157 -0.000020 -0.000039 11 H -0.006461 0.002665 0.001421 0.000393 0.004887 12 H 0.002317 0.000657 0.000043 -0.000234 -0.004500 13 C 5.154305 0.372698 0.355916 0.372814 -0.071262 14 H 0.372698 0.544810 -0.028659 -0.027421 -0.000902 15 H 0.355916 -0.028659 0.577545 -0.028889 0.005634 16 H 0.372814 -0.027421 -0.028889 0.547835 -0.001380 17 Cl -0.071262 -0.000902 0.005634 -0.001380 17.082267 Mulliken charges: 1 1 C -0.449216 2 C -0.264153 3 C -0.019359 4 C -0.430385 5 H 0.149944 6 H 0.167396 7 H 0.164505 8 H 0.150561 9 H 0.156021 10 H 0.146047 11 H 0.146757 12 H 0.175972 13 C -0.437241 14 H 0.166342 15 H 0.149805 16 H 0.163596 17 Cl -0.136592 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003413 2 C 0.058577 3 C -0.019359 4 C 0.051460 13 C 0.042501 17 Cl -0.136592 Electronic spatial extent (au): = 2138.0468 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4058 Y= 1.1896 Z= -2.1767 Tot= 2.5135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9738 YY= -48.0037 ZZ= -57.5596 XY= 1.1370 XZ= -1.2172 YZ= 5.6695 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8720 YY= 1.8420 ZZ= -7.7139 XY= 1.1370 XZ= -1.2172 YZ= 5.6695 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -144.1253 YYY= 81.9429 ZZZ= -343.5710 XYY= -51.7988 XXY= 26.7112 XXZ= -96.2967 XZZ= -59.5517 YZZ= 47.9463 YYZ= -106.7509 XYZ= 5.4292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.3248 YYYY= -417.4694 ZZZZ= -1870.6309 XXXY= 123.3805 XXXZ= -355.3451 YYYX= 126.6430 YYYZ= 244.2978 ZZZX= -417.0428 ZZZY= 304.4020 XXYY= -186.5201 XXZZ= -398.3378 YYZZ= -377.8246 XXYZ= 82.6754 YYXZ= -134.9308 ZZXY= 65.3650 N-N= 3.132337667969D+02 E-N=-2.175386649373D+03 KE= 6.539216630866D+02 B after Tr= -0.720581 -1.539441 0.882861 Rot= 0.671201 0.604819 -0.035733 0.427090 Ang= 95.68 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,2,B10,1,A9,8,D8,0 H,2,B11,1,A10,8,D9,0 C,3,B12,4,A11,5,D10,0 H,13,B13,3,A12,4,D11,0 H,13,B14,3,A13,4,D12,0 H,13,B15,3,A14,4,D13,0 Cl,3,B16,4,A15,5,D14,0 Variables: B1=1.5339798 B2=1.56298337 B3=1.52925302 B4=1.09696689 B5=1.09237619 B6=1.0935409 B7=1.09567886 B8=1.09508748 B9=1.09522804 B10=1.09778015 B11=1.09254242 B12=1.5289833 B13=1.09411842 B14=1.09804767 B15=1.09384542 B16=1.87677012 A1=117.0811025 A2=115.02805275 A3=109.90034845 A4=111.89251895 A5=110.19935771 A6=109.35402508 A7=112.15523129 A8=112.3480302 A9=108.14562605 A10=109.00932219 A11=111.02234006 A12=111.10720835 A13=109.06102937 A14=111.4078342 A15=105.27906795 D1=-0.00025495 D2=-63.05171088 D3=57.39923642 D4=177.94235613 D5=178.64052716 D6=-62.38099179 D7=59.48534187 D8=57.22379202 D9=-57.24782423 D10=64.08336198 D11=175.91783625 D12=-64.90948041 D13=54.7335708 D14=178.5030439 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-31G(d)\C5H11Cl1\KDEGLOPPER\14-Jan-2 025\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY\\C5H11Cl\\0,1\C, -0.5166861342,0.4870507617,0.6840796201\C,0.2288447157,-0.7818780381,1 .1166272893\C,1.4298624156,-0.6010830938,2.1003887885\C,1.7150562307,0 .843087428,2.5146963975\H,2.0003381451,1.43427758,1.6358080102\H,0.844 8242873,1.3132460228,2.9783050601\H,2.5430438788,0.8746798698,3.228328 0095\H,-1.3130224684,0.2184964532,-0.0189418565\H,-0.9868833984,0.9985 698125,1.5305306692\H,0.1392809108,1.203358201,0.1779814582\H,0.614048 1936,-1.2761138796,0.2152558487\H,-0.4856426316,-1.4822389005,1.555548 0467\C,2.6902606397,-1.2749565382,1.5571753694\H,2.5059237,-2.32873874 01,1.327701869\H,2.9956096765,-0.7707028387,0.630785145\H,3.5156364508 ,-1.2136011106,2.2723593282\Cl,1.0046537294,-1.4977969363,3.6933005686 \\Version=ES64L-G16RevC.01\HF=-657.3630655,-657.3629368,-657.3631641,- 657.3637113,-657.3645126,-657.3654872,-657.3665483,-657.3676087,-657.3 685916,-657.3694353,-657.3700969,-657.3705565,-657.3708148,-657.370872 5,-657.3707294,-657.370374,-657.3697985,-657.3690106,-657.3680458,-657 .3669716,-657.3658692,-657.36483,-657.3639451,-657.3633005,-657.362968 ,-657.3629894,-657.3633641,-657.3640503,-657.3649788,-657.3660653,-657 .3672209,-657.3683603,-657.3694052,-657.3702859,-657.3709494,-657.3713 577,-657.3714991,-657.3713809,-657.3710252,-657.370459,-657.3697095,-6 57.3688065,-657.3677985,-657.3667502,-657.365734,-657.3648248,-657.364 0849,-657.3635687,-657.3633102,-657.3633272,-657.363617,-657.3641603,- 657.3649179,-657.3658361,-657.3668483,-657.367882,-657.368866,-657.369 7396,-657.3704625,-657.3710083,-657.3713605,-657.371497,-657.3713983,- 657.3710524,-657.3704633,-657.3696534,-657.3686662,-657.3675616,-657.3 66412,-657.3653001,-657.3643131,-657.3635418,-657.3630665\RMSD=3.606e- 09,4.395e-09,9.098e-09,3.450e-09,2.048e-09,5.306e-09,7.347e-09,3.681e- 09,3.628e-09,5.537e-09,7.754e-09,6.845e-09,9.910e-09,4.676e-09,8.470e- 09,2.103e-09,9.200e-09,8.665e-09,2.470e-09,7.594e-09,9.989e-09,3.121e- 09,2.230e-09,3.919e-09,5.982e-09,3.560e-09,8.898e-09,2.825e-09,2.816e- 09,8.806e-09,6.814e-09,4.659e-09,5.581e-09,4.499e-09,5.615e-09,6.784e- 09,3.505e-09,7.859e-09,9.415e-09,9.798e-09,2.968e-09,6.194e-09,7.493e- 09,9.922e-09,2.179e-09,2.605e-09,1.833e-09,8.930e-09,1.774e-09,1.500e- 09,1.636e-09,1.640e-09,7.406e-09,8.667e-09,7.989e-09,1.464e-09,8.811e- 09,6.052e-09,2.600e-09,2.981e-09,3.600e-09,9.713e-09,7.719e-09,5.887e- 09,5.659e-09,8.708e-09,3.139e-09,3.822e-09,3.203e-09,1.145e-09,3.939e- 09,3.899e-09,3.947e-09\PG=C01 [X(C5H11Cl1)]\\@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 2 hours 20 minutes 21.2 seconds. Elapsed time: 0 days 2 hours 20 minutes 43.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 20:02:44 2025.