Gaussian 09 GINC-KIMIK2024 CBGUSER 000261089 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.11119999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s1;s2s11;s9s11;s10s12;s3;s4;s11;s12;s13;s13;s14;s14;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13416.inp" -scrdir="/scratch/" chk=000261089.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 32 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 4 4 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 11 12 5 6 9 15 7 8 10 16 13 23 14 24 12 13 17 14 18 19 20 21 22 25 26 27 28 29 30 1.8012 1.8012 1.4416 1.4557 1.7193 1.7425 1.4416 1.4557 1.7193 1.7425 1.4784 1.0322 1.4784 1.0322 1.5233 1.5408 1.1349 1.5408 1.1349 1.1208 1.1139 1.1208 1.1139 1.1025 1.101 1.1009 1.101 1.1009 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 5 6 6 9 7 7 7 8 8 10 3 3 13 4 4 14 1 1 1 12 12 13 2 2 2 11 11 14 9 9 9 11 11 19 10 10 10 12 12 21 3 3 3 25 25 26 4 4 4 28 28 29 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 9 15 15 8 10 16 10 16 16 13 23 23 14 24 24 12 13 17 13 17 17 11 14 18 14 18 18 11 19 20 19 20 20 12 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30 119.846 105.6921 110.2275 108.4538 108.0851 103.2574 119.8478 105.689 110.2266 108.4547 108.0841 103.2599 120.6015 117.0942 112.2181 120.6039 117.0878 112.2189 108.5365 108.1625 105.7239 113.9358 109.7946 110.331 108.5363 108.1623 105.7243 113.9359 109.7958 110.3297 113.5228 106.8779 110.3017 109.8808 110.7653 105.0787 113.5223 106.8779 110.3038 109.8799 110.7637 105.0796 112.4419 113.8858 113.1718 104.9123 105.5806 106.1029 113.8854 113.1703 112.4407 106.1016 104.9145 105.5832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 6 6 15 15 5 5 5 6 6 6 9 9 9 7 7 8 8 16 16 7 7 7 8 8 8 10 10 10 3 3 3 23 23 23 4 4 4 24 24 24 1 1 1 13 13 13 17 17 17 1 1 1 12 12 12 17 17 17 2 2 2 11 11 11 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 23 13 23 13 23 25 26 27 25 26 27 25 26 27 14 24 14 24 14 24 28 29 30 28 29 30 28 29 30 11 19 20 11 19 20 12 21 22 12 21 22 2 14 18 2 14 18 2 14 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 165.3285 22.5741 35.6329 -107.1215 -78.8762 138.3694 -23.7685 95.4021 -143.2988 108.9405 -131.8889 -10.5898 -136.285 -17.1144 104.1847 165.3148 22.5655 35.6184 -107.1309 -78.8911 138.3596 95.3972 -143.3068 -23.7751 -131.893 -10.597 108.9347 -17.1167 104.1793 -136.289 -85.844 152.8475 39.1377 58.5626 -62.7459 -176.4557 -85.8505 152.8425 39.1306 58.5487 -62.7583 -176.4702 -52.3227 68.2436 -167.4403 68.244 -171.1897 -46.8736 -167.4392 -46.8729 77.4432 -144.1468 -24.5351 91.1208 95.0774 -145.3109 -29.655 -28.9509 90.6608 -153.6833 -144.1521 -24.5413 91.1142 95.0724 -145.3168 -29.6613 -28.9564 90.6544 -153.6901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46734 LenC2= 8586 LenP2D= 25847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.18D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00068 0.00130 0.00197 0.00362 0.00495 0.00527 0.00803 0.01087 0.01270 0.02261 0.03087 0.03829 0.04130 0.04681 0.04843 0.05257 0.05410 0.05598 0.06248 0.06728 0.06827 0.06960 0.07616 0.08241 0.08557 0.08934 0.09340 0.09476 0.09817 0.10162 0.10678 0.10784 0.11473 0.11790 0.12017 0.12605 0.13364 0.13505 0.15242 0.15748 0.15902 0.16015 0.16066 0.16226 0.16635 0.17773 0.17960 0.18385 0.20169 0.21551 0.22480 0.22790 0.24510 0.25073 0.25778 0.26115 0.27630 0.29352 0.29819 0.30267 0.31209 0.31521 0.31779 0.31908 0.32199 0.32278 0.33172 0.33400 0.33415 0.33570 0.33571 0.33595 0.34056 0.34606 0.36069 0.42434 0.42997 0.45076 0.60209 0.86514 0.93741 0.95021 0.99639 RFO step: Lambda=-1.80920509D-08. 1 2 3 0.00151067 0.00000102 0.00000000 0.00000058 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.61277 3.61322 3.06664 3.09236 3.51263 3.58657 3.06686 3.09235 3.51555 3.58641 2.80024 1.95922 2.80075 1.95957 2.88554 2.92765 2.09542 2.92740 2.09509 2.08936 2.08823 2.08916 2.08804 2.07661 2.07343 2.07531 2.07345 2.07530 2.07661 2.10831 1.82059 1.91494 1.96931 1.86538 1.75312 2.10902 1.82191 1.91431 1.96815 1.86518 1.75289 2.10764 1.83328 2.01302 2.10460 1.83189 2.01166 1.91977 1.88297 1.78469 2.02302 1.89663 1.94174 1.92082 1.88329 1.78487 2.02303 1.89698 1.93989 2.01507 1.83866 1.91719 1.89695 1.92224 1.86626 2.01284 1.84010 1.91717 1.89661 1.92224 1.86776 1.83858 1.84756 1.86791 1.97184 1.95643 1.96973 1.84762 1.86781 1.83884 1.96929 1.97184 1.95668 2.76871 0.45617 0.44912 -1.86342 -1.53097 2.43968 -1.18129 0.91167 3.01680 1.13336 -3.05688 -0.95174 -3.09168 -0.99872 1.10642 2.75428 0.44794 0.43357 -1.87277 -1.54573 2.43111 0.90836 3.01297 -1.18475 -3.05989 -0.95528 1.13019 -1.00319 1.10141 -3.09630 -1.43888 2.75150 0.74716 0.79544 -1.29737 2.98148 -1.44835 2.74276 0.73593 0.77905 -1.31302 2.96333 -1.04287 1.09979 -2.98432 1.09851 -3.04201 -0.84294 -2.98340 -0.84074 1.35833 -2.53066 -0.47006 1.56909 1.59188 -2.63071 -0.59156 -0.58639 1.47421 -2.76983 -2.53668 -0.47591 1.56485 1.58422 -2.63820 -0.59744 -0.59295 1.46782 -2.77461 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 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0.00014 0.00006 -0.00041 0.00001 3.61278 3.61325 3.06662 3.09243 3.51342 3.58621 3.06683 3.09243 3.51623 3.58610 2.80047 1.95928 2.80107 1.95958 2.88555 2.92747 2.09541 2.92714 2.09509 2.08933 2.08814 2.08918 2.08796 2.07661 2.07340 2.07532 2.07343 2.07529 2.07661 2.10815 1.82069 1.91509 1.96935 1.86528 1.75313 2.10884 1.82204 1.91440 1.96823 1.86517 1.75280 2.10704 1.83282 2.01235 2.10448 1.83186 2.01104 1.91980 1.88293 1.78451 2.02308 1.89673 1.94175 1.92081 1.88326 1.78476 2.02324 1.89708 1.93968 2.01502 1.83836 1.91693 1.89716 1.92244 1.86649 2.01268 1.83976 1.91713 1.89671 1.92250 1.86794 1.83848 1.84785 1.86808 1.97165 1.95621 1.96982 1.84785 1.86798 1.83888 1.96936 1.97165 1.95641 2.76716 0.45665 0.44770 -1.86282 -1.53231 2.44036 -1.18177 0.91107 3.01654 1.13270 -3.05765 -0.95217 -3.09232 -0.99948 1.10599 2.75417 0.44889 0.43352 -1.87176 -1.54574 2.43216 0.90812 3.01301 -1.18490 -3.06030 -0.95541 1.12986 -1.00356 1.10133 -3.09659 -1.43808 2.75228 0.74797 0.79412 -1.29870 2.98017 -1.44846 2.74286 0.73602 0.77806 -1.31380 2.96255 -1.04280 1.09997 -2.98418 1.09858 -3.04183 -0.84280 -2.98319 -0.84041 1.35862 -2.52968 -0.46936 1.57030 1.59281 -2.63005 -0.59039 -0.58565 1.47468 -2.76885 -2.53638 -0.47608 1.56511 1.58440 -2.63848 -0.59730 -0.59289 1.46741 -2.77459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.006330 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.934518e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 4 4 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 11 12 5 6 9 15 7 8 10 16 13 23 14 24 12 13 17 14 18 19 20 21 22 25 26 27 28 29 30 1.9118 1.912 1.6228 1.6364 1.8588 1.8979 1.6229 1.6364 1.8603 1.8978 1.4818 1.0368 1.4821 1.037 1.527 1.5492 1.1088 1.5491 1.1087 1.1056 1.105 1.1055 1.1049 1.0989 1.0972 1.0982 1.0972 1.0982 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 5 6 6 9 7 7 7 8 8 10 3 3 13 4 4 14 1 1 1 12 12 13 2 2 2 11 11 14 9 9 9 11 11 19 10 10 10 12 12 21 3 3 3 25 25 26 4 4 4 28 28 29 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 9 15 15 8 10 16 10 16 16 13 23 23 14 24 24 12 13 17 13 17 17 11 14 18 14 18 18 11 19 20 19 20 20 12 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30 120.7975 104.3119 109.7179 112.8333 106.8783 100.4461 120.8377 104.3878 109.6821 112.7666 106.867 100.4332 120.7588 105.0392 115.3376 120.5848 104.9597 115.2595 109.9949 107.8864 102.2553 115.9107 108.6687 111.2534 110.0548 107.9046 102.2653 115.9111 108.6891 111.1474 115.455 105.3476 109.8471 108.6874 110.1364 106.9287 115.3272 105.4302 109.8455 108.6675 110.1362 107.0149 105.3428 105.8571 107.0231 112.9779 112.0951 112.8573 105.8605 107.0179 105.3576 112.8318 112.9778 112.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 6 6 15 15 5 5 5 6 6 6 9 9 9 7 7 8 8 16 16 7 7 7 8 8 8 10 10 10 3 3 3 23 23 23 4 4 4 24 24 24 1 1 1 13 13 13 17 17 17 1 1 1 12 12 12 17 17 17 2 2 2 11 11 11 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 23 13 23 13 23 25 26 27 25 26 27 25 26 27 14 24 14 24 14 24 28 29 30 28 29 30 28 29 30 11 19 20 11 19 20 12 21 22 12 21 22 2 14 18 2 14 18 2 14 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 158.6351 26.1363 25.7329 -106.7658 -87.7179 139.7833 -67.6828 52.2346 172.8501 64.9365 -175.1461 -54.5306 -177.14 -57.2225 63.393 157.8087 25.6651 24.8415 -107.3021 -88.5639 139.2925 52.0452 172.6302 -67.881 -175.3186 -54.7336 64.7552 -57.4788 63.1061 -177.4051 -82.442 157.6492 42.8092 45.5753 -74.3336 170.8264 -82.9845 157.1487 42.1659 44.6362 -75.2306 169.7865 -59.752 63.0135 -170.989 62.9403 -174.2943 -48.2967 -170.9364 -48.1709 77.8267 -144.996 -26.9326 89.9022 91.2078 -150.7288 -33.894 -33.5976 84.4658 -158.6994 -145.3408 -27.2675 89.6595 90.769 -151.1578 -34.2307 -33.9736 84.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.11119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s1;s2s11;s9s11;s10s12;s3;s4;s11;s12;s13;s13;s14;s14;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.064161 0.000000 5.261175 4.809069 0.000000 4.809029 5.261259 5.140898 0.000000 6.259329 6.147859 1.441615 5.378512 0.000000 5.055079 3.986914 1.455705 4.429513 2.507215 0.000000 6.147700 6.259270 5.378112 1.441641 5.338093 4.643267 0.000000 3.986704 5.055219 4.429970 1.455681 4.644130 4.089361 2.507239 0.000000 3.971927 4.432914 1.719335 4.981542 2.524904 2.580638 5.608757 3.903712 0.000000 4.432857 3.971954 4.981383 1.719339 5.608952 3.903218 2.524876 2.580638 4.986290 0.000000 1.801207 2.703613 3.563111 3.795963 4.567808 3.297226 4.924088 2.939454 2.525509 3.415619 0.000000 2.703615 1.801208 3.795905 3.563212 4.924258 2.939320 4.567714 3.297435 3.415669 2.525504 1.523349 0.000000 2.710831 3.243637 2.780272 4.993675 3.892679 3.044787 5.911272 3.991065 1.478441 4.676099 1.540799 2.568893 0.000000 3.243638 2.710830 4.993577 2.780309 5.911471 3.990758 3.892653 3.044767 4.676142 1.478440 2.568897 1.540801 3.947047 0.000000 6.103328 5.242941 1.742489 6.782787 2.617549 2.594260 7.043572 6.083774 2.714123 6.388307 4.622108 4.790982 3.450936 6.180698 0.000000 5.243415 6.103637 6.782963 1.742491 7.044110 6.083439 2.617556 2.594227 6.388786 2.714175 4.791458 4.622461 6.181181 3.451190 8.397246 0.000000 2.374963 3.710644 3.644705 3.026554 4.325025 3.483355 4.160466 1.917295 2.611905 3.161793 1.134945 2.186249 2.208467 2.735448 5.008956 4.044034 0.000000 3.710648 2.374965 3.026542 3.644865 4.160692 1.917212 4.324924 3.483789 3.161897 2.611898 2.186258 1.134937 2.735467 2.208446 4.043547 5.009249 2.653005 0.000000 2.631602 3.875821 3.652756 5.753995 4.618126 4.128247 6.763012 4.609990 2.098627 5.564591 2.192000 3.451748 1.120822 4.725250 4.100738 6.767930 2.763078 3.803386 0.000000 3.212394 2.761543 2.896835 5.637315 4.229503 2.976475 6.492214 4.828836 2.137582 5.009843 2.198122 2.650401 1.113874 4.173687 3.080294 6.866710 3.103795 2.671245 1.773843 0.000000 3.875885 2.631610 5.753880 3.652760 6.763168 4.609739 4.618104 4.128204 5.564621 2.098623 3.451763 2.191986 4.725248 1.120818 6.767362 4.100883 3.803375 2.762997 5.491573 4.735289 0.000000 2.761501 3.212314 5.637229 2.896886 6.492438 4.828519 4.229562 2.976290 5.009892 2.137613 2.650409 2.198109 4.173687 1.113880 6.866281 3.080719 2.671276 3.103787 4.735291 4.571960 1.773854 0.000000 4.079152 5.104042 2.374448 4.729939 2.658649 3.243750 5.357084 3.480403 1.032163 5.081522 2.769383 3.870963 2.098858 4.905953 3.571249 6.049367 2.449255 3.739858 2.437014 3.013797 5.906618 5.079373 0.000000 5.103944 4.079197 4.729541 2.374403 5.357009 3.479712 2.658473 3.243774 5.081304 1.032197 3.870785 2.769301 4.905740 2.098892 6.048635 3.571234 3.739597 2.449094 5.906427 5.079163 2.437121 3.013863 5.306494 0.000000 7.171376 6.279258 2.391342 7.470418 2.725871 3.272339 7.552567 6.818072 3.584099 7.160987 5.645523 5.780196 4.500334 7.103416 1.102500 9.142218 5.929831 4.943796 5.112384 4.181809 7.686988 7.828638 4.297541 6.735220 0.000000 5.974099 5.449062 2.408741 7.327334 3.212186 3.429153 7.733829 6.460394 2.695102 6.990726 4.712812 5.143544 3.311912 6.614531 1.100978 8.857678 5.164043 4.597425 3.671050 2.950599 7.231933 7.171585 3.521935 6.777866 1.747110 0.000000 6.161728 4.770156 2.399598 7.008371 3.492940 2.662719 7.302617 6.464238 3.355595 6.343986 4.750551 4.631919 3.699436 6.032569 1.100944 8.592693 5.320213 3.855353 4.418789 3.026832 6.449964 6.806454 4.320516 5.920674 1.754884 1.759723 0.000000 5.449729 5.974487 7.327461 2.408737 7.734287 6.460041 3.212150 3.429138 6.991206 2.695172 5.144101 4.713218 6.615060 3.312267 8.857566 1.100976 4.597969 5.164310 7.232570 7.172057 3.671286 2.951227 6.778593 3.521934 9.640014 9.346900 8.923928 0.000000 4.770730 6.162054 7.008783 2.399583 7.303397 6.464108 3.492974 2.662674 6.344705 3.355585 4.632549 4.750964 6.033259 3.699630 8.592962 1.100946 3.856046 5.320603 6.450758 6.807072 4.418839 3.027145 5.921639 4.320486 9.396568 8.924322 8.837909 1.759708 0.000000 6.279684 7.171645 7.470437 2.391322 7.552947 6.817565 2.725864 3.272247 7.161329 3.584150 5.780574 5.645804 7.103786 4.500571 9.142099 1.102492 4.944171 5.930036 7.687462 7.828954 5.112551 4.182231 6.735826 4.297492 9.810661 9.640033 9.396175 1.747129 1.754909 0.000000 0.3867541 0.2764357 0.2019347 -18.76179 -18.75850 -18.75849 -14.02737 -14.02737 -9.96205 -9.96195 -9.95848 -9.95847 -9.94405 -9.94404 -9.17278 -9.17274 -7.94766 -7.94765 -6.99802 -6.99801 -6.98499 -6.98498 -6.98429 -6.98427 -5.96745 -5.96744 -5.96487 -5.96486 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22406 0.97387 1.01180 1.07948 0.92461 1.79827 1.78734 1.80310 0.22795 0.22864 0.22750 0.86365 0.72719 0.92599 0.86908 0.61864 0.96222 0.74381 1.22406 0.97387 1.01180 1.07950 0.92455 1.80049 1.79319 1.79504 0.22778 0.22811 0.22819 0.89180 0.80209 0.82300 0.91700 0.72791 0.80492 0.74090 1.22760 0.97423 1.00772 1.16835 0.33095 1.80000 1.79891 1.80025 0.20820 0.20853 0.20748 0.75386 0.73320 0.75364 0.41822 0.37280 0.23043 0.74090 1.22760 0.97423 1.00772 1.16837 0.33088 1.80017 1.80079 1.79820 0.20816 0.20733 0.20873 0.75597 0.75958 0.72519 0.42211 0.21433 0.38481 1.13254 0.85903 0.95961 1.01818 1.25174 1.07140 1.08985 0.47904 0.34185 0.35803 1.13249 0.85913 0.94998 1.01753 1.19730 1.20744 1.01921 0.44588 0.47031 0.30012 1.13254 0.85903 0.95961 1.01820 1.24798 0.94534 1.21965 0.47379 0.25723 0.44795 1.13249 0.85913 0.94998 1.01753 1.20933 1.14338 1.07127 0.45197 0.41655 0.34784 1.15929 0.83106 0.81791 0.79240 1.12437 0.95168 1.00187 0.43549 0.22501 0.29833 1.15929 0.83106 0.81792 0.79240 1.14508 0.93566 0.99712 0.46210 0.19060 0.30617 1.17444 0.81384 0.72089 0.76669 0.87245 0.78714 0.91866 0.12388 0.12969 0.13673 1.17444 0.81384 0.72086 0.76682 0.90614 0.85511 0.81698 0.16948 0.17072 0.05056 1.17435 0.81419 0.72857 0.63339 0.87938 0.83296 0.90806 0.06173 0.12069 0.18764 1.17435 0.81419 0.72854 0.63340 0.89349 0.77368 0.95322 0.07388 0.05436 0.24181 1.17406 0.81429 0.73013 0.77923 0.85322 0.96934 0.98263 0.11222 0.21984 0.20473 1.17406 0.81429 0.73013 0.77926 0.84018 0.97794 0.98708 0.09486 0.22688 0.21502 0.48488 0.12521 0.48488 0.12515 0.50209 0.23257 0.50657 0.24991 0.50209 0.23255 0.50655 0.24991 0.47940 0.15469 0.47938 0.15469 0.49614 0.19608 0.49667 0.20734 0.49723 0.21550 0.49668 0.20734 0.49724 0.21550 0.49615 0.19610 -0.2477 -2.8980 -1.1069 3.1121 -88.1886 -150.9486 -129.9795 -7.1490 2.9964 -10.0366 34.8503 -27.9097 -6.9406 -7.1490 2.9964 -10.0366 -19.8672 -60.8529 -21.5578 -4.0270 0.8167 -4.2348 -23.5955 -12.8267 -16.5711 -16.3844 -2813.2764 -2491.2901 -1183.9824 75.1388 -290.7225 214.6047 -245.8383 -337.7267 -247.7688 -1039.3167 -878.7670 -605.1406 -80.3472 -138.2240 29.2083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.11119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s1;s2s11;s9s11;s10s12;s3;s4;s11;s12;s13;s13;s14;s14;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.353729 0.000000 5.488167 4.781175 0.000000 4.766011 5.489559 5.512792 0.000000 6.548939 6.258114 1.622794 5.686759 0.000000 5.398071 3.865284 1.636405 5.044410 2.833829 0.000000 6.231506 6.545791 5.655646 1.622912 5.460315 5.192581 0.000000 3.830870 5.396332 5.076773 1.636403 5.255168 5.044555 2.834495 0.000000 4.096278 4.463846 1.858806 5.195268 2.753173 2.914395 5.771199 4.268050 0.000000 4.458119 4.097907 5.188358 1.860348 5.795035 4.234973 2.755934 2.914592 5.130403 0.000000 1.911793 2.826634 3.676966 3.847289 4.742503 3.558967 5.018364 3.058529 2.563075 3.443118 0.000000 2.825414 1.912031 3.852905 3.678880 5.043017 3.060131 4.733707 3.564693 3.449027 2.561383 1.526964 0.000000 2.806148 3.326858 2.910036 5.105278 4.114669 3.318028 6.036297 4.173555 1.481821 4.763288 1.549247 2.607530 0.000000 3.326127 2.806566 5.106995 2.909175 6.062511 4.161779 4.113406 3.310312 4.768475 1.482093 2.607421 1.549112 4.005860 0.000000 6.457175 5.398998 1.897930 7.341748 2.883381 2.843137 7.540462 6.825958 2.887315 6.839019 4.892104 5.086775 3.698922 6.516847 0.000000 5.418219 6.468010 7.349167 1.897845 7.574778 6.797708 2.882772 2.842858 6.864425 2.888155 5.106700 4.906003 6.538425 3.707131 9.134739 0.000000 2.405092 3.807269 3.815418 3.045253 4.523322 3.852230 4.209166 2.014454 2.693122 3.165393 1.108848 2.155252 2.207974 2.764105 5.304620 4.388393 0.000000 3.806372 2.405343 3.054059 3.823717 4.241626 2.012929 4.517701 3.876320 3.174649 2.690494 2.155387 1.108672 2.765330 2.206380 4.366989 5.316368 2.597323 0.000000 2.685672 4.018035 3.776859 5.735833 4.821908 4.392037 6.770551 4.570224 2.070144 5.581965 2.172615 3.478750 1.105641 4.752891 4.323173 7.020599 2.696527 3.815635 0.000000 3.273318 2.790530 3.013074 5.809683 4.479357 3.165512 6.703826 5.080681 2.128098 5.140312 2.190893 2.709440 1.105044 4.232936 3.351550 7.226538 3.094947 2.767659 1.776256 0.000000 4.021452 2.687678 5.738933 3.776218 6.798204 4.565106 4.826301 4.383446 5.586866 2.071403 3.479880 2.172161 4.753459 1.105536 6.994993 4.324581 3.814909 2.692035 5.525763 4.757807 0.000000 2.790211 3.271234 5.810923 3.006453 6.726462 5.069624 4.474848 3.140409 5.145851 2.128240 2.711017 2.190697 4.234183 1.104944 7.208431 3.364994 2.769587 3.094240 4.758480 4.588537 1.777081 0.000000 4.253365 5.119102 2.351633 4.721633 2.654047 3.432430 5.227275 3.655166 1.036774 5.022639 2.777598 3.792496 2.141407 4.879092 3.667542 6.391847 2.476977 3.570963 2.528919 3.028955 5.819471 5.165081 0.000000 5.104939 4.254276 4.699537 2.352049 5.238437 3.605784 2.653927 3.435732 5.006200 1.036958 3.773905 2.768618 4.859574 2.140911 6.351321 3.664908 3.546368 2.464806 5.800384 5.147275 2.535422 3.027665 4.948371 0.000000 7.377811 5.980376 2.431749 7.831763 3.116737 3.043849 7.844946 7.498052 3.835803 7.249630 5.729127 5.708551 4.673475 7.053025 1.098896 9.658553 6.108746 4.850448 5.378398 4.279362 7.440092 7.850074 4.526753 6.628932 0.000000 6.746290 6.160672 2.438035 7.803644 3.001522 3.742170 8.010957 7.097722 2.965046 7.515781 5.292777 5.757537 3.947837 7.201681 1.097211 9.597970 5.611993 5.138902 4.334649 3.772941 7.781393 7.791370 3.618637 7.092549 1.831069 0.000000 6.016675 4.708106 2.455319 7.493428 3.778329 2.984469 7.883207 6.972169 3.043078 6.795618 4.626415 4.753240 3.400470 6.250918 1.098205 9.190956 5.250404 4.162850 3.994057 2.759607 6.630225 6.908871 3.998119 6.393693 1.822498 1.829216 0.000000 6.186409 6.760902 7.797765 2.438016 8.031205 7.056999 2.999398 3.742107 7.530799 2.968044 5.775136 5.306052 7.217586 3.961787 9.581863 1.097225 5.154709 5.617488 7.802600 7.804669 4.344109 3.797884 7.122633 3.615350 10.008789 10.134582 9.634961 0.000000 4.744575 6.030097 7.515892 2.455164 7.930767 6.959484 3.777644 2.985647 6.838288 3.040703 4.788954 4.646930 6.289461 3.408173 9.204700 1.098200 4.203351 5.267866 6.674902 6.941361 3.989248 2.775089 6.451449 3.993950 9.809213 9.664406 9.141408 1.828954 0.000000 5.991134 7.385810 7.840504 2.431885 7.880791 7.469413 3.117914 3.042205 7.275277 3.837093 5.724633 5.740922 7.072655 4.678744 9.664400 1.098896 4.868702 6.121706 7.463069 7.866586 5.378191 4.285960 6.668895 4.525465 10.209886 10.032199 9.801754 1.831080 1.822650 0.000000 0.3709232 0.2397648 0.1850477 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46734 LenC2= 8435 LenP2D= 25057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.52D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2361.24544493876 -2361.21385670925 0.031588229512 -2361.81499186559 -0.601135156345 -2361.84967504677 -0.034683181177 -2362.06542873107 -0.215753684301 -2362.07101526494 -0.005586533871 -2362.07234174518 -0.001326480244 -2362.07293913464 -0.000597389454 -2362.07295545085 -0.000016316214 -2362.07306490826 -0.000109457405 -2362.07306516212 -0.000000253860 -2362.07306508862 0.000000073494 -2362.07306528862 -0.000000199998 -2362.07306529789 -0.000000009270 -2362.07306529814 -0.000000000250 -2362.07306529826 -0.000000000125 -2362.07306529826 0.000000000006 -2362.07306530 17 2.357475581855e+03 -9.387964272764e+03 2.769487190663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.74575665e-02 -1.14016012e+00 -4.35484844e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 16 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023855112 -0.034402579 0.007425122 0.018891318 -0.023867636 -0.029700031 0.029531181 -0.112339332 0.024584963 -0.044610657 -0.061827301 -0.091215280 0.005386773 0.139628428 0.131834104 -0.069208262 0.031670578 -0.159375408 0.022922457 0.190602301 -0.005810717 0.063943220 -0.092470425 0.136260266 -0.021371903 -0.041165748 0.016342062 0.015960379 -0.022625015 -0.040593179 0.006402302 0.029812976 0.014754468 -0.000999691 0.032581839 0.009177022 0.012297863 -0.008615858 0.007424425 -0.013139069 0.000467320 -0.010604339 0.076465841 -0.031586738 -0.013393931 -0.080917021 -0.020656496 -0.006591896 0.011181712 -0.008923087 -0.012904867 -0.012974936 -0.013379416 0.004302379 -0.001838682 0.008352019 -0.005001292 -0.003331830 0.002222555 0.002257078 0.002786306 0.002491438 0.009160420 0.003776722 0.002583739 -0.000396932 0.008142828 0.009336320 -0.002254299 -0.006782661 0.006563617 0.008362158 -0.008022195 0.006907637 0.001833769 -0.008355886 0.001133046 0.003703912 -0.008729035 0.001610705 -0.001626810 0.008609496 0.002017201 -0.002486623 0.008806573 -0.001208321 0.001782910 0.009031970 0.005086232 0.002750546 0.190602301 0.046143560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2362.23039865941 -2362.23047485604 -0.000076196631 -2362.23046286185 0.000011994192 -2362.23047654186 -0.000013680017 -2362.23057556515 -0.000099023287 -2362.23057106170 0.000004503451 -2362.23057626149 -0.000005199787 -2362.23057610097 0.000000160516 -2362.23057630468 -0.000000203714 -2362.23057632475 -0.000000020069 -2362.23057632507 -0.000000000320 -2362.23057632512 -0.000000000044 -2362.23057632520 -0.000000000080 -2362.23057632511 0.000000000091 -2362.23057633 14 2.354645283275e+03 -9.194881167634e+03 2.675165643204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695526 -100.695286 -88.321191 -88.320880 -18.782923 -18.782888 -18.781703 -18.781615 -14.055062 -14.054949 -9.979535 -9.979432 -9.969286 -9.969039 -9.967126 -9.966956 -9.174216 -9.173976 -7.912101 -7.911810 -6.999832 -6.999603 -6.986742 -6.986500 -6.986002 -6.985755 -5.931797 -5.931512 -5.930661 -5.930361 -5.929140 -5.928848 -0.994336 -0.994096 -0.897886 -0.897783 -0.860916 -0.855523 -0.802339 -0.756608 -0.734831 -0.734595 -0.689654 -0.674399 -0.629864 -0.602843 -0.592209 -0.546514 -0.497010 -0.493500 -0.469674 -0.468209 -0.452760 -0.451818 -0.447088 -0.438649 -0.438083 -0.433278 -0.415079 -0.413816 -0.401989 -0.396593 -0.391619 -0.376961 -0.371976 -0.347809 -0.340570 -0.289123 -0.288432 -0.272985 -0.271261 -0.264285 -0.263847 -0.258960 -0.258546 -0.255618 -0.254990 -0.254541 -0.250705 -0.244004 -0.234925 -0.105515 -0.105316 -0.067591 -0.056364 -0.052905 -0.030635 -0.029870 -0.026297 -0.004541 -0.000452 0.049639 0.055091 0.072523 0.073951 0.095724 0.104641 0.111195 0.118549 0.119282 0.130331 0.131464 0.137520 0.142928 0.151102 0.166034 0.172968 0.199902 0.209889 0.213647 0.217213 0.223338 0.226085 0.229220 0.233364 0.248997 0.269221 0.279197 0.298905 0.312285 0.327297 0.364044 0.368856 0.377669 0.385328 0.407731 0.421068 0.428454 0.449662 0.465233 0.470565 0.495221 0.527462 0.528992 0.542365 0.551426 0.581549 0.586030 0.594956 0.623979 0.625840 0.640978 0.647215 0.654461 0.669510 0.676185 0.683677 0.693768 0.720864 0.722267 0.730170 0.741557 0.758044 0.771498 0.781782 0.801533 0.802351 0.810215 0.838508 0.845525 0.861095 0.880207 0.890867 0.891916 0.913411 0.941623 0.951134 0.976909 0.980604 1.001940 1.015414 1.031403 1.049926 1.059155 1.062417 1.068466 1.137824 1.161770 1.169826 1.198570 1.255672 1.315086 1.343880 1.357889 1.419596 1.449918 1.542213 1.567560 5.027232 5.029092 5.042812 5.044439 5.063949 5.068469 5.868018 5.904689 5.916547 5.917196 5.930431 5.963480 7.233417 7.237801 8.651080 8.728681 22.426844 22.489653 22.490118 22.541942 22.608704 22.640217 31.404514 31.410076 41.398980 41.403370 41.421692 41.424433 191.454199 191.457495 217.525456 217.605319 137.017081 137.017080 121.098467 121.098460 29.119052 29.119042 29.119037 29.119040 22.047865 22.047870 15.958116 15.956651 15.957971 15.957999 15.953926 15.953928 21.398324 21.398322 18.407285 18.407250 20.479947 20.479928 20.496729 20.496731 20.497958 20.497971 17.470221 17.470165 17.475226 17.475215 17.477166 17.477137 2.559408 2.561826 2.845131 2.846472 1.881656 1.958384 2.118662 2.754788 1.940415 1.939482 2.453691 1.796597 2.017899 2.427085 1.987514 1.598709 1.634074 1.725015 1.524194 1.545267 1.800680 1.860313 1.372434 1.455179 1.584350 1.144080 1.314591 1.307747 1.968449 2.189362 1.803113 1.297731 1.472246 1.631046 2.005013 2.113585 2.096395 2.164947 2.269928 2.304371 2.229982 2.260947 2.252710 2.263468 2.285519 2.328724 2.440173 2.057199 1.984933 3.235559 3.260739 2.554717 2.887737 2.883310 2.559822 2.589877 2.487289 2.782858 2.761843 1.309300 1.278894 1.272460 1.298108 1.598508 1.216876 1.456534 1.543500 1.300395 1.082315 1.637560 1.223760 1.362741 1.285532 1.468705 1.576173 1.615977 1.558830 1.530525 1.265360 1.506601 1.466500 1.343336 1.450595 1.485204 1.685001 2.046141 1.755020 1.612419 2.276472 1.826629 2.116496 2.344750 2.465543 1.995753 2.592631 2.648613 2.254267 2.649293 2.620370 2.079128 2.373512 2.663689 2.432075 2.370702 2.862933 2.710592 2.584668 2.441754 2.708719 2.497491 2.642134 2.581012 2.801536 2.773505 2.803169 2.785937 2.828824 2.843706 2.927713 2.721451 3.065639 2.726285 2.929519 2.791739 2.762785 2.894618 2.954621 2.832824 3.054240 2.838330 2.976053 3.016570 3.077878 2.848471 2.841012 2.959382 2.964065 2.754558 2.763389 3.149823 2.716753 2.947304 2.718090 2.761573 2.725489 3.014951 3.549810 3.767245 3.825051 2.947198 3.419591 4.407295 4.437468 3.641350 4.724790 4.521910 13.832080 13.843440 13.862025 13.863534 13.861048 13.861110 16.526799 16.566327 16.518666 16.519140 16.541849 16.556179 29.678405 29.675180 34.758892 34.778072 57.414899 57.395222 57.395138 57.408444 57.390907 57.373481 80.072930 80.073878 105.856881 105.856462 105.854542 105.854551 495.229201 495.232699 561.710192 561.797069 2.354645283275D+03 PT10963.800S Fri Mar 9 01:53:06 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl S S O O O O N N C C C C C C H H H H H H H H H H H H H H 0.002803 0.002902 1.264725 1.264938 -0.561272 -0.599401 -0.561334 -0.599459 -0.637397 -0.637409 -0.444398 -0.444966 -0.340948 -0.340908 -0.839684 -0.839698 0.389912 0.389972 0.265342 0.243528 0.265363 0.243536 0.365909 0.365924 0.307776 0.295986 0.287261 0.295984 0.287261 0.307753 0.00000 -18.78289 -18.78170 -18.78161 -14.05506 -14.05495 -9.97953 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22403 0.97419 1.01196 1.08241 0.93014 1.79686 1.78766 1.80275 0.22836 0.22905 0.22774 0.84192 0.72554 0.91868 0.87450 0.67262 0.98101 0.74383 1.22403 0.97419 1.01197 1.08235 0.93000 1.79938 1.79379 1.79409 0.22814 0.22846 0.22855 0.87421 0.80481 0.80709 0.92391 0.78168 0.82293 0.74106 1.22735 0.97766 1.00585 1.15833 0.53388 1.79797 1.79619 1.79613 0.20978 0.20935 0.20834 0.70438 0.68737 0.69778 0.50820 0.41365 0.29204 0.74106 1.22735 0.97767 1.00584 1.15837 0.53414 1.79810 1.79687 1.79532 0.20969 0.20801 0.20977 0.70677 0.70892 0.67376 0.50754 0.28116 0.42609 1.13289 0.85887 0.98208 1.02048 1.23822 0.97915 1.03793 0.51613 0.36259 0.40430 1.13284 0.85895 0.97452 1.01870 1.20696 1.20957 0.85191 0.49897 0.50494 0.30184 1.13289 0.85887 0.98207 1.02043 1.22945 0.80373 1.22206 0.50943 0.27759 0.49627 1.13284 0.85895 0.97467 1.01889 1.22455 1.06489 0.97866 0.50882 0.42059 0.37517 1.15966 0.83069 0.85022 0.82673 1.08094 0.90715 0.96454 0.39265 0.21664 0.30172 1.15966 0.83068 0.85062 0.82793 1.09540 0.93942 0.91636 0.40273 0.17017 0.33662 1.17454 0.81384 0.72695 0.76034 0.85441 0.76420 0.91442 0.09878 0.15642 0.09603 1.17454 0.81384 0.72687 0.76161 0.89464 0.83735 0.80097 0.12892 0.17462 0.05141 1.17434 0.81419 0.73365 0.63668 0.87268 0.82963 0.92697 0.08001 0.09657 0.20026 1.17434 0.81419 0.73374 0.63598 0.89177 0.78440 0.95320 0.09212 0.06683 0.21819 1.17432 0.81424 0.73936 0.78497 0.76376 0.94084 0.98346 0.11676 0.18967 0.20728 1.17432 0.81424 0.73940 0.78480 0.74205 0.97198 0.97392 0.10253 0.20384 0.20726 0.49351 0.15332 0.49374 0.15116 0.50368 0.21561 0.50683 0.24234 0.50382 0.21580 0.50672 0.24161 0.48421 0.16978 0.48420 0.17022 0.50038 0.20829 0.49971 0.21340 0.50139 0.22590 0.49973 0.21352 0.50138 0.22584 0.50040 0.20844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl S S O O O O N N C C C C C C H H H H H H H H H H H H H H -0.053250 -0.053412 1.034672 1.033563 -0.532650 -0.559197 -0.532803 -0.558036 -0.530933 -0.529573 -0.359923 -0.364764 -0.364989 -0.364759 -0.714660 -0.714351 0.353168 0.355097 0.280707 0.250833 0.280381 0.251665 0.346007 0.345578 0.291331 0.286887 0.272708 0.286755 0.272788 0.291158 0.00000 -8.68651535e-02 -1.09566915e+00 -4.46740219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2208 -2.7849 -1.1355 3.0156 -89.2337 -151.3703 -133.3414 -9.1390 7.9561 -9.3923 35.4147 -26.7218 -8.6929 -9.1390 7.9561 -9.3923 -21.7148 -61.0199 -19.5889 -7.2502 -3.8859 -6.5877 -20.1798 -11.3100 -21.5674 -12.9992 -3310.0086 -2506.6582 -1246.8519 45.4631 -205.6261 210.0012 -267.3404 -264.7685 -225.3711 -1164.0110 -999.6324 -616.7474 -88.7424 -112.6977 30.9415 0 -2362.2305763 5.361E-9 1.362E-5 26.3299857,-19.8670165,-6.4629691,-6.7946465,5.9151502,-6.9829695 C01 [X(C6H14Cl2N2O4S2)] -0.0868652 -1.0956692 -0.4467402 @ -0.000010422 -0.000013604 -0.000002139 0.000001037 -0.000007965 -0.000009779 0.000024474 -0.000031749 -0.000064145 -0.000032455 -0.000035001 -0.000001707 -0.000000903 0.000018150 0.000028717 0.000001500 -0.000004520 0.000017258 0.000006825 0.000016343 0.000000599 -0.000005227 0.000005437 -0.000000792 -0.000003195 -0.000002238 0.000013931 0.000007733 0.000031145 0.000007782 0.000020969 0.000024996 -0.000005457 -0.000001072 0.000005592 0.000013662 -0.000012627 -0.000006315 -0.000017075 -0.000006069 -0.000008653 0.000003408 -0.000029290 0.000011246 -0.000003230 0.000038529 0.000002009 0.000005541 -0.000000771 -0.000005664 0.000003381 -0.000003761 0.000002717 0.000001738 0.000003658 -0.000002146 -0.000006624 0.000000318 -0.000001097 0.000001687 -0.000005539 0.000001547 0.000002091 0.000001906 0.000000287 0.000002245 -0.000001873 0.000002055 0.000001670 0.000007561 0.000000940 0.000001710 0.000002590 -0.000003710 -0.000004233 0.000005450 -0.000003447 -0.000005719 0.000004455 -0.000004242 -0.000003577 -0.000005145 0.000001884 0.000007053 -0.000006396 0.000003991 0.000007849 -0.000002259 0.000002013 0.000004155 299.11119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s1;s2s11;s9s11;s10s12;s3;s4;s11;s12;s13;s13;s14;s14;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000261089 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C6H14Cl2N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.11119999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s1;s2s11;s9s11;s10s12;s3;s4;s11;s12;s13;s13;s14;s14;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15313.inp" -scrdir="/scratch/" chk=000261089-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 32 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000069 0.095584 0.031340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.051796e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1802.8396787019 220 488 220 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.11119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s1;s2s11;s9s11;s10s12;s3;s4;s11;s12;s13;s13;s14;s14;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.353729 0.000000 5.488167 4.781174 0.000000 4.766012 5.489558 5.512792 0.000000 6.548939 6.258114 1.622794 5.686759 0.000000 5.398072 3.865284 1.636404 5.044410 2.833829 0.000000 6.231506 6.545791 5.655646 1.622912 5.460315 5.192580 0.000000 3.830870 5.396330 5.076773 1.636402 5.255169 5.044555 2.834495 0.000000 4.096279 4.463846 1.858806 5.195268 2.753172 2.914395 5.771199 4.268050 0.000000 4.458120 4.097906 5.188357 1.860349 5.795036 4.234972 2.755934 2.914592 5.130404 0.000000 1.911794 2.826633 3.676966 3.847290 4.742503 3.558967 5.018364 3.058529 2.563076 3.443118 0.000000 2.825414 1.912030 3.852905 3.678881 5.043017 3.060131 4.733707 3.564693 3.449027 2.561383 1.526964 0.000000 2.806149 3.326858 2.910035 5.105278 4.114669 3.318027 6.036296 4.173555 1.481821 4.763288 1.549247 2.607530 0.000000 3.326128 2.806565 5.106994 2.909175 6.062511 4.161779 4.113406 3.310311 4.768475 1.482093 2.607421 1.549112 4.005860 0.000000 6.457175 5.398998 1.897931 7.341748 2.883381 2.843137 7.540462 6.825958 2.887314 6.839019 4.892104 5.086775 3.698922 6.516847 0.000000 5.418219 6.468009 7.349167 1.897844 7.574778 6.797707 2.882773 2.842857 6.864425 2.888155 5.106700 4.906003 6.538425 3.707131 9.134739 0.000000 2.405092 3.807268 3.815417 3.045253 4.523322 3.852230 4.209166 2.014454 2.693122 3.165393 1.108848 2.155253 2.207974 2.764105 5.304620 4.388393 0.000000 3.806372 2.405342 3.054059 3.823717 4.241626 2.012929 4.517701 3.876320 3.174649 2.690494 2.155387 1.108671 2.765330 2.206379 4.366990 5.316367 2.597323 0.000000 2.685672 4.018035 3.776859 5.735833 4.821908 4.392037 6.770552 4.570224 2.070145 5.581966 2.172615 3.478750 1.105641 4.752891 4.323173 7.020598 2.696527 3.815635 0.000000 3.273318 2.790530 3.013074 5.809683 4.479357 3.165513 6.703826 5.080680 2.128099 5.140312 2.190893 2.709439 1.105045 4.232935 3.351551 7.226538 3.094946 2.767660 1.776256 0.000000 4.021452 2.687677 5.738933 3.776219 6.798204 4.565106 4.826302 4.383446 5.586867 2.071403 3.479881 2.172161 4.753460 1.105537 6.994994 4.324581 3.814909 2.692035 5.525763 4.757807 0.000000 2.790211 3.271233 5.810922 3.006453 6.726462 5.069624 4.474849 3.140408 5.145851 2.128240 2.711016 2.190697 4.234183 1.104945 7.208431 3.364994 2.769587 3.094240 4.758480 4.588536 1.777082 0.000000 4.253365 5.119102 2.351634 4.721633 2.654047 3.432430 5.227275 3.655165 1.036774 5.022639 2.777598 3.792496 2.141407 4.879092 3.667542 6.391847 2.476976 3.570964 2.528920 3.028956 5.819471 5.165081 0.000000 5.104940 4.254276 4.699537 2.352049 5.238437 3.605784 2.653927 3.435732 5.006200 1.036958 3.773906 2.768619 4.859575 2.140911 6.351322 3.664908 3.546368 2.464806 5.800385 5.147275 2.535422 3.027665 4.948371 0.000000 7.377811 5.980376 2.431748 7.831763 3.116736 3.043849 7.844945 7.498051 3.835802 7.249629 5.729127 5.708550 4.673474 7.053024 1.098896 9.658552 6.108745 4.850448 5.378398 4.279362 7.440092 7.850073 4.526753 6.628932 0.000000 6.746290 6.160672 2.438035 7.803643 3.001522 3.742170 8.010957 7.097722 2.965045 7.515781 5.292777 5.757536 3.947836 7.201680 1.097210 9.597970 5.611992 5.138902 4.334649 3.772942 7.781393 7.791369 3.618637 7.092549 1.831068 0.000000 6.016676 4.708106 2.455320 7.493429 3.778329 2.984470 7.883207 6.972169 3.043079 6.795618 4.626415 4.753240 3.400470 6.250918 1.098206 9.190956 5.250404 4.162850 3.994057 2.759608 6.630225 6.908871 3.998120 6.393693 1.822498 1.829216 0.000000 6.186409 6.760901 7.797764 2.438016 8.031205 7.056998 2.999398 3.742107 7.530799 2.968044 5.775136 5.306052 7.217585 3.961786 9.581863 1.097225 5.154709 5.617488 7.802600 7.804669 4.344108 3.797884 7.122632 3.615350 10.008788 10.134581 9.634961 0.000000 4.744576 6.030096 7.515892 2.455165 7.930768 6.959484 3.777645 2.985647 6.838288 3.040704 4.788955 4.646931 6.289461 3.408174 9.204701 1.098200 4.203352 5.267866 6.674902 6.941361 3.989248 2.775089 6.451448 3.993950 9.809212 9.664406 9.141409 1.828954 0.000000 5.991134 7.385809 7.840503 2.431886 7.880792 7.469413 3.117915 3.042206 7.275278 3.837094 5.724634 5.740923 7.072655 4.678744 9.664401 1.098897 4.868702 6.121706 7.463069 7.866586 5.378191 4.285960 6.668894 4.525465 10.209886 10.032199 9.801755 1.831080 1.822650 0.000000 C6H14Cl2N2O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.11119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s1;s2s11;s9s11;s10s12;s3;s4;s11;s12;s13;s13;s14;s14;s9;s10;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3709232 0.2397648 0.1850477 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46734 LenC2= 8435 LenP2D= 25057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.52D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2361.30508860872 -2360.56439261687 0.740695991851 -2361.10450304975 -0.540110432880 -2360.61338418040 0.491118869342 -2362.07278705292 -1.459402872516 -2361.80417841349 0.268608639425 -2362.19453473079 -0.390356317293 -2362.22822778565 -0.033693054864 -2362.23005404928 -0.001826263626 -2362.23007283209 -0.000018782817 -2362.23029076825 -0.000217936158 -2362.23029835902 -0.000007590763 -2362.23051556014 -0.000217201121 -2362.23051294620 0.000002613937 -2362.23051601737 -0.000003071171 -2362.23051596652 0.000000050853 -2362.23051602617 -0.000000059647 -2362.23051605287 -0.000000026702 -2362.23051605376 -0.000000000896 -2362.23051605383 -0.000000000067 -2362.23051605381 0.000000000016 -2362.23051605 21 2.354645528971e+03 -9.194881518948e+03 2.675165795222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906127. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.21D-14 1.08D-09 XBig12= 3.69D+02 5.31D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.21D-14 1.08D-09 XBig12= 2.72D+02 3.21D+00. 90 vectors produced by pass 2 Test12= 1.21D-14 1.08D-09 XBig12= 1.51D+00 1.49D-01. 90 vectors produced by pass 3 Test12= 1.21D-14 1.08D-09 XBig12= 9.77D-04 3.43D-03. 72 vectors produced by pass 4 Test12= 1.21D-14 1.08D-09 XBig12= 1.25D-07 4.72D-05. 9 vectors produced by pass 5 Test12= 1.21D-14 1.08D-09 XBig12= 7.96D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.08D-09 XBig12= 1.35D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.007 0.021 178.527 7.956 -0.069 140.038 262.402 0.702 397.766 -1.698 0.185 348.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1871.800S Fri Mar 9 02:01:00 2018 -100.69553 -100.69529 -88.32118 -88.32088 -18.78292 -18.78288 -18.78170 -18.78162 -14.05504 -14.05495 -9.97954 -9.97943 -9.96929 -9.96904 -9.96713 -9.96696 -9.17422 -9.17398 -7.91209 -7.91181 -6.99983 -6.99961 -6.98674 -6.98650 -6.98601 -6.98576 -5.93179 -5.93151 -5.93065 -5.93036 -5.92913 -5.92885 -0.99434 -0.99410 -0.89789 -0.89778 -0.86092 -0.85552 -0.80234 -0.75661 -0.73483 -0.73459 -0.68965 -0.67440 -0.62986 -0.60284 -0.59221 -0.54652 -0.49701 -0.49350 -0.46967 -0.46821 -0.45276 -0.45181 -0.44709 -0.43865 -0.43808 -0.43328 -0.41508 -0.41382 -0.40199 -0.39659 -0.39162 -0.37696 -0.37198 -0.34781 -0.34057 -0.28912 -0.28843 -0.27298 -0.27126 -0.26428 -0.26384 -0.25896 -0.25854 -0.25562 -0.25499 -0.25454 -0.25070 -0.24400 -0.23492 -0.10551 -0.10531 -0.06759 -0.05636 -0.05290 -0.03062 -0.02984 -0.02629 -0.00454 -0.00045 0.04965 0.05509 0.07252 0.07395 0.09572 0.10466 0.11120 0.11856 0.11932 0.13033 0.13146 0.13751 0.14292 0.15110 0.16606 0.17298 0.19992 0.20990 0.21364 0.21721 0.22334 0.22608 0.22921 0.23336 0.24900 0.26927 0.27923 0.29897 0.31229 0.32728 0.36406 0.36892 0.37766 0.38533 0.40776 0.42110 0.42846 0.44965 0.46522 0.47056 0.49523 0.52748 0.52909 0.54239 0.55144 0.58155 0.58604 0.59496 0.62400 0.62582 0.64099 0.64722 0.65446 0.66950 0.67620 0.68366 0.69377 0.72088 0.72228 0.73017 0.74155 0.75804 0.77148 0.78177 0.80156 0.80238 0.81022 0.83850 0.84553 0.86108 0.88022 0.89089 0.89191 0.91343 0.94163 0.95114 0.97691 0.98061 1.00195 1.01542 1.03140 1.04993 1.05916 1.06242 1.06846 1.13782 1.16178 1.16984 1.19858 1.25568 1.31510 1.34386 1.35789 1.41959 1.44992 1.54226 1.56757 5.02724 5.02910 5.04282 5.04444 5.06398 5.06850 5.86806 5.90468 5.91655 5.91716 5.93043 5.96348 7.23343 7.23781 8.65108 8.72868 22.42684 22.48965 22.49012 22.54194 22.60870 22.64022 31.40452 31.41008 41.39898 41.40337 41.42169 41.42444 191.45421 191.45750 217.52545 217.60532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl S S O O O O N N C C C C C C H H H H H H H H H H H H H H -0.053192 -0.053344 1.035052 1.033748 -0.532717 -0.559372 -0.532817 -0.558116 -0.531111 -0.529684 -0.359962 -0.364835 -0.364888 -0.364752 -0.714779 -0.714429 0.353167 0.355133 0.280705 0.250813 0.280404 0.251658 0.345986 0.345586 0.291361 0.286909 0.272733 0.286769 0.272806 0.291165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S S O O O O N N C C C C C C -0.053192 -0.053344 1.035052 1.033748 -0.532717 -0.559372 -0.532817 -0.558116 -0.185125 -0.184098 -0.006794 -0.009701 0.166630 0.167311 0.136224 0.136312 0.00000 2.98940856e-04 1.18604526e+00 -2.70669345e-02 1.75006696e+02 2.06093262e-02 1.78527027e+02 7.95596962e+00 -6.88403819e-02 1.40038364e+02 -2.8915 -0.0019 0.0015 0.0028 2.4370 4.1863 19.1658 22.7159 30.2938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1227 22.3440 30.0606 34.1213 54.6238 81.0042 83.7287 131.4408 141.8654 148.6927 161.6607 163.0031 173.3034 195.0159 201.0567 203.2074 218.0217 251.2988 255.1466 265.0607 305.8059 316.8727 324.4793 344.9148 345.5350 386.8646 391.0994 439.6200 447.7020 469.2771 470.3709 573.4167 574.4150 634.3218 725.9731 744.4612 770.2418 805.0191 807.0466 812.5945 895.4198 897.1994 946.7477 988.7168 990.9853 1005.3386 1017.2502 1032.6146 1036.5552 1056.7775 1073.7070 1096.5939 1198.3885 1209.9862 1225.8663 1247.4469 1308.9504 1311.5277 1319.4411 1321.3550 1354.5726 1367.6972 1368.6920 1375.0592 1413.4847 1413.5427 1418.7506 1418.8590 1430.2171 1431.0734 2972.0326 2974.0654 3009.3004 3010.4104 3036.9118 3036.9465 3071.9076 3073.2474 3182.5647 3182.6576 3195.9516 3196.2780 3389.0603 3391.3875 7.6626 5.9357 7.1193 7.2373 5.3207 5.9685 12.3707 4.8117 2.6930 2.8268 1.4521 1.5490 5.2609 3.9219 7.2277 5.1707 4.2676 3.6652 3.6724 6.1639 4.2089 6.5232 6.3364 5.0483 5.1012 4.1643 5.0997 3.0295 3.1618 3.7351 5.8096 4.3759 4.7231 4.0780 1.9187 2.1454 4.5819 12.1557 10.3843 2.4372 3.2582 3.3047 1.8207 1.3056 1.3215 3.4041 1.8527 2.2702 4.0044 4.0609 2.4938 2.6310 1.0709 1.0965 1.1770 1.1017 1.1626 1.1587 1.1569 1.1775 1.1776 1.1887 1.1762 1.3885 1.0514 1.0514 1.0520 1.0523 1.0749 1.0869 1.0874 1.0874 1.0608 1.0608 1.0249 1.0249 1.1034 1.1033 1.1071 1.1071 1.1081 1.1081 1.0757 1.0757 0.0017 0.0017 0.0038 0.0050 0.0094 0.0231 0.0511 0.0490 0.0319 0.0368 0.0224 0.0242 0.0931 0.0879 0.1721 0.1258 0.1195 0.1364 0.1409 0.2551 0.2319 0.3859 0.3931 0.3538 0.3588 0.3672 0.4596 0.3450 0.3734 0.4846 0.7573 0.8477 0.9182 0.9668 0.5958 0.7006 1.6016 4.6413 3.9849 0.9482 1.5392 1.5673 0.9615 0.7520 0.7646 2.0271 1.1296 1.4262 2.5350 2.6720 1.6939 1.8641 0.9061 0.9459 1.0421 1.0100 1.1736 1.1743 1.1867 1.2113 1.2730 1.3101 1.2982 1.5468 1.2376 1.2378 1.2476 1.2482 1.2955 1.3115 5.6590 5.6666 5.6599 5.6642 5.5692 5.5693 6.1347 6.1396 6.6068 6.6073 6.6684 6.6699 7.2793 7.2895 1.8963 2.3731 4.6741 8.0092 0.2960 9.0928 0.8816 0.1587 0.7322 3.4683 0.6314 2.4112 0.2654 2.2765 0.0139 3.8864 0.1448 1.4695 1.1187 0.0542 5.7371 87.8765 17.8522 23.6470 22.9629 85.8385 6.2445 99.7278 0.8555 8.6448 5.6356 0.2492 48.2389 11.1802 229.1341 98.2340 114.2977 138.3235 9.3560 29.7537 50.4516 45.2159 20.0298 28.2846 24.9854 27.0751 31.5030 23.6288 12.5893 12.7717 90.9363 5.1436 10.8216 7.4716 0.0395 7.4589 4.2123 1.8314 1.6927 0.0637 38.4523 16.5140 2.5207 1.6048 9.8449 9.8861 18.1533 6.9536 13.6125 34.5017 110.5972 82.7896 9.9664 2.7465 0.3123 0.3449 0.5714 0.5360 0.3105 0.3153 0.0826 0.0843 21.0693 26.1760 17 17 16 16 8 8 8 8 7 7 6 6 6 6 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