Gaussian 09 GINC-KIMIK2080 CBGUSER 000257760 EM64L-G09RevD.01 22-Feb-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 389.1524999999998 0 1 AuxInfo=1/0/N:24,15,16,17,18,22,23,19,25,12,13,21,20,14,2,1,10,9,11,8,7,5,6,4,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1,23.1/rA:36ClClSOO1O1NN2N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;;s7;;s3;s8s9;s7;s3;s7s9;s12;s12;s13s15;s13s16;s4s14;s4;s1s20;s20;s21;s22;s2s23s24;s15;s16;s17;s18;s19;s19;s22;s10;s10;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19914.inp" -scrdir="/scratch/" chk=000257760.chk nprocshared=4 mem=3GB #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 000257760 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 35 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 7 7 7 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 21 25 5 6 10 13 19 20 8 12 14 11 11 14 33 34 15 16 17 18 19 17 26 18 27 28 29 30 31 21 22 23 24 32 25 35 25 36 1.7118 1.7193 1.4459 1.4456 1.7187 1.7352 1.4428 1.3865 1.3797 1.446 1.4218 1.3005 1.354 1.3648 1.0183 1.0183 1.4017 1.4054 1.3972 1.3983 1.489 1.3976 1.0991 1.3964 1.0935 1.0982 1.0982 1.1111 1.1142 1.4123 1.3974 1.3923 1.3987 1.0916 1.4006 1.093 1.3974 1.0927 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 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 A55 A56 A57 A58 A59 A60 A61 5 5 5 6 6 10 19 8 8 12 7 11 3 3 33 8 7 7 15 3 3 17 7 7 9 12 12 17 12 12 18 13 13 15 13 13 16 4 4 4 14 14 30 4 4 21 1 1 20 20 20 24 21 21 25 22 22 25 2 2 23 3 3 3 3 3 3 4 7 7 7 8 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 10 13 10 13 13 20 12 14 14 11 14 33 34 34 9 15 16 16 17 18 18 9 19 19 17 26 26 18 27 27 15 28 28 16 29 29 14 30 31 30 31 31 21 22 22 20 23 23 24 32 32 25 35 35 25 36 36 23 24 24 121.8844 106.059 108.9837 105.9996 109.0833 103.1729 119.1529 122.5622 106.5627 130.8743 107.9642 107.2928 118.2398 118.2183 108.9602 111.8479 119.7111 118.6732 121.615 119.8337 119.677 120.4865 106.3322 127.8195 125.8223 118.704 121.4761 119.8101 118.7014 120.8115 120.4805 120.261 120.4205 119.3123 120.2105 120.2895 119.4974 111.2669 110.7153 100.9226 111.3669 112.2707 109.8628 112.4579 126.4769 121.0639 119.5527 120.3243 120.123 118.8809 121.6531 119.4593 118.259 120.7374 121.0035 119.6196 119.9636 120.4164 118.7518 119.1966 122.0514 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 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 13 13 5 5 6 6 10 10 20 20 20 19 19 12 14 8 8 14 14 8 8 12 12 7 14 11 11 7 7 16 16 7 7 15 15 3 3 18 18 3 3 17 17 7 7 7 9 9 9 12 12 26 26 12 12 27 27 4 4 22 22 4 4 21 21 1 1 20 20 20 20 32 32 21 21 35 35 22 22 36 36 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 20 20 8 8 12 12 12 12 14 14 14 14 11 11 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 33 34 33 34 33 34 17 18 17 18 17 18 14 30 31 21 22 11 11 15 16 15 16 9 19 9 19 9 8 7 19 17 26 17 26 18 27 18 27 15 28 15 28 16 29 16 29 4 30 31 4 30 31 13 28 13 28 13 29 13 29 1 23 1 23 24 32 24 32 25 35 25 35 25 36 25 36 2 24 2 24 2 23 2 23 -2.4212 132.5506 -133.2913 1.6805 112.1 -112.9282 -158.5618 20.8329 -23.3203 156.0744 89.0451 -91.5602 75.4643 -48.9504 -165.2416 -179.1183 1.294 179.8311 0.099 143.6359 -36.0689 -36.7038 143.5915 -0.0172 178.1963 -179.7186 -1.505 -0.1478 0.1368 -0.0673 -178.3269 179.0606 -2.0811 -1.2436 177.6147 -179.2407 1.6927 1.0604 -178.0061 -179.4672 1.449 1.1431 -177.9407 179.279 -1.322 -1.3303 178.0687 68.6137 -167.34 -43.6653 -113.5007 10.5455 134.2202 0.1322 179.2262 -178.7456 0.3484 0.2359 -179.1678 179.3057 -0.0981 1.0294 -179.0824 -179.3577 0.5305 179.1603 -1.7874 -0.3949 178.6575 179.6602 -0.2298 -0.2272 179.8829 -0.0308 179.7547 -179.1043 0.6812 179.9361 -0.2007 -0.1743 179.6889 -179.804 0.3334 0.4115 -179.4511 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|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-06 194 216 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 36 36 36 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= 17020 NPrTT= 85633 LenC2= 13423 LenP2D= 40944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.21D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00843 0.00968 0.01070 0.01118 0.01198 0.01439 0.01591 0.01769 0.01788 0.01835 0.02007 0.02025 0.02061 0.02069 0.02084 0.02099 0.02110 0.02113 0.02116 0.02120 0.02123 0.02125 0.02130 0.02139 0.02149 0.02262 0.02806 0.04967 0.06186 0.07123 0.07537 0.10503 0.10812 0.11516 0.12406 0.12896 0.14400 0.15917 0.15985 0.15997 0.16000 0.16007 0.16024 0.16079 0.16129 0.16807 0.18533 0.18927 0.22011 0.22356 0.22704 0.23057 0.23944 0.24538 0.24867 0.24982 0.24993 0.25001 0.25036 0.25127 0.25219 0.25574 0.25784 0.26927 0.32223 0.32512 0.32804 0.32992 0.33781 0.33879 0.33895 0.33953 0.34235 0.34421 0.34497 0.34526 0.34802 0.36346 0.39141 0.41248 0.41385 0.41726 0.41912 0.42321 0.43075 0.44614 0.44892 0.45127 0.45395 0.45805 0.45981 0.46053 0.46158 0.46536 0.48087 0.49891 0.50194 0.51732 0.52941 0.55239 0.64820 0.97864 RFO step: Lambda=-9.40202342D-07. 1 2 3 0.00265928 0.00000345 0.00000000 0.00000249 0.00000186 0.00000186 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A55 A56 A57 A58 A59 A60 A61 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.42774 3.43654 3.07587 3.07582 3.47512 3.55991 2.78588 2.66218 2.68853 2.71314 2.61248 2.53416 2.66213 2.56928 1.95318 1.95315 2.67740 2.67878 2.64944 2.65356 2.83609 2.66592 2.06877 2.65991 2.06478 2.06815 2.06800 2.08570 2.08278 2.68005 2.67418 2.65507 2.67025 2.06725 2.66419 2.06502 2.65683 2.06555 2.16508 1.86132 1.87339 1.86281 1.87419 1.79336 2.07565 2.08324 1.88784 2.31161 1.84749 1.86098 1.88826 1.88827 1.97852 1.93179 2.10338 2.05922 2.12036 2.06368 2.06189 2.15716 1.89667 2.23665 2.14834 2.07838 2.11405 2.09035 2.08419 2.08853 2.11043 2.06498 2.10515 2.11231 2.06066 2.10438 2.11795 1.98287 1.93563 1.80928 1.88838 1.93837 1.90810 2.02098 2.18283 2.07937 2.08591 2.07875 2.11852 2.09645 2.11209 2.07402 2.06500 2.10152 2.11666 2.08322 2.09416 2.10577 2.07252 2.08699 2.12365 0.10400 2.25393 -2.24236 -0.09243 2.07170 -2.06156 -2.72866 0.38182 -0.36499 2.74549 1.59575 -1.57696 1.36112 -0.77034 -2.81624 3.05360 -0.08475 3.11405 0.00199 2.65418 -0.46482 -0.52544 2.63874 -0.00208 3.08099 -3.10879 -0.02572 -0.00119 -0.00006 0.00133 -3.08533 3.12933 -0.04308 -0.03566 3.07511 -3.13743 0.01221 0.02698 -3.10656 3.12476 0.02447 0.01610 -3.08419 -3.13343 -0.01281 -0.02474 3.09588 1.28423 -2.84152 -0.74727 -1.92356 0.23389 2.32813 0.01417 3.11429 -3.09703 0.00309 0.00287 -3.11758 3.13631 0.01586 0.02199 -3.12163 -3.12264 0.01693 3.12064 -0.05940 -0.01761 3.08553 3.13590 -0.00712 -0.00367 3.13649 0.00532 3.13671 -3.09866 0.03273 3.13945 -0.00912 -0.00069 3.13391 -3.14031 0.00832 0.01155 -3.12300 0.00005 0.00004 -0.00007 -0.00006 -0.00001 0.00031 0.00015 0.00001 -0.00011 0.00003 -0.00005 -0.00008 -0.00007 -0.00006 0.00004 0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 0.00009 0.00001 0.00009 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 0.00008 0.00005 0.00006 -0.00004 0.00004 -0.00004 -0.00008 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00034 0.00005 0.00001 -0.00006 0.00007 0.00009 0.00000 0.00002 -0.00004 -0.00009 -0.00006 0.00000 0.00006 -0.00005 -0.00007 0.00012 -0.00007 -0.00007 0.00014 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00006 0.00005 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00011 0.00017 -0.00007 -0.00006 -0.00003 0.00010 0.00000 0.00003 -0.00003 -0.00009 0.00005 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00005 0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00019 0.00012 0.00007 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0.00108 -0.00019 -0.00006 0.00018 0.00031 0.00018 0.00032 0.00094 0.00033 0.00040 0.00112 0.00135 -0.00053 -0.00032 -0.00070 -0.00111 -0.00096 -0.00137 0.00020 0.00036 0.00044 0.00060 0.00032 -0.00020 -0.00001 -0.00013 -0.00035 0.00017 0.00007 0.00058 0.00022 0.00024 -0.00018 -0.00017 0.00026 0.00006 0.00014 -0.00007 -0.00037 -0.00003 -0.00025 0.00009 -0.00057 -0.00005 0.00011 -0.00041 0.00010 0.00027 -0.00005 0.00017 -0.00055 -0.00033 0.00026 -0.00009 0.00024 -0.00011 0.00039 0.00045 0.00018 0.00024 -0.00038 -0.00079 -0.00014 -0.00056 -0.00008 0.00000 -0.00014 -0.00006 -0.00004 -0.00012 0.00036 0.00028 0.00006 -0.00006 -0.00002 -0.00014 0.00002 0.00015 0.00010 0.00023 3.42817 3.43685 3.07584 3.07580 3.47569 3.56127 2.78607 2.66211 2.68835 2.71330 2.61249 2.53429 2.66213 2.56916 1.95311 1.95308 2.67731 2.67871 2.64923 2.65338 2.83612 2.66610 2.06879 2.66009 2.06478 2.06812 2.06795 2.08564 2.08275 2.67993 2.67429 2.65513 2.67036 2.06718 2.66420 2.06487 2.65662 2.06550 2.16529 1.86108 1.87348 1.86292 1.87424 1.79303 2.07640 2.08336 1.88790 2.31143 1.84763 1.86126 1.88797 1.88811 1.97823 1.93148 2.10319 2.05917 2.12061 2.06340 2.06157 2.15776 1.89650 2.23635 2.14882 2.07833 2.11394 2.09052 2.08408 2.08863 2.11045 2.06461 2.10547 2.11236 2.06034 2.10468 2.11798 1.98269 1.93589 1.80893 1.88879 1.93818 1.90810 2.02072 2.18330 2.07917 2.08564 2.07849 2.11905 2.09639 2.11222 2.07394 2.06436 2.10185 2.11697 2.08314 2.09427 2.10573 2.07238 2.08669 2.12410 0.10582 2.25513 -2.24070 -0.09139 2.07339 -2.06049 -2.72885 0.38176 -0.36481 2.74580 1.59593 -1.57664 1.36206 -0.77001 -2.81584 3.05471 -0.08341 3.11353 0.00167 2.65348 -0.46593 -0.52640 2.63738 -0.00187 3.08135 -3.10835 -0.02512 -0.00087 -0.00026 0.00132 -3.08546 3.12898 -0.04291 -0.03559 3.07570 -3.13721 0.01244 0.02680 -3.10673 3.12502 0.02452 0.01624 -3.08426 -3.13380 -0.01283 -0.02499 3.09598 1.28366 -2.84157 -0.74716 -1.92397 0.23399 2.32840 0.01413 3.11446 -3.09757 0.00275 0.00313 -3.11768 3.13655 0.01575 0.02237 -3.12118 -3.12247 0.01716 3.12026 -0.06020 -0.01776 3.08497 3.13583 -0.00712 -0.00381 3.13643 0.00528 3.13659 -3.09830 0.03302 3.13952 -0.00918 -0.00071 3.13378 -3.14029 0.00847 0.01165 -3.12277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000054 0.009923 0.002660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005310e-06 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 7 7 7 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 21 25 5 6 10 13 19 20 8 12 14 11 11 14 33 34 15 16 17 18 19 17 26 18 27 28 29 30 31 21 22 23 24 32 25 35 25 36 1.8139 1.8185 1.6277 1.6277 1.839 1.8838 1.4742 1.4088 1.4227 1.4357 1.3825 1.341 1.4087 1.3596 1.0336 1.0336 1.4168 1.4175 1.402 1.4042 1.5008 1.4107 1.0947 1.4076 1.0926 1.0944 1.0943 1.1037 1.1022 1.4182 1.4151 1.405 1.413 1.0939 1.4098 1.0928 1.4059 1.093 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A55 A56 A57 A58 A59 A60 A61 5 5 5 6 6 10 19 8 8 12 7 11 3 3 33 8 7 7 15 3 3 17 7 7 9 12 12 17 12 12 18 13 13 15 13 13 16 4 4 4 14 14 30 4 4 21 1 1 20 20 20 24 21 21 25 22 22 25 2 2 23 3 3 3 3 3 3 4 7 7 7 8 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 10 13 10 13 13 20 12 14 14 11 14 33 34 34 9 15 16 16 17 18 18 9 19 19 17 26 26 18 27 27 15 28 28 16 29 29 14 30 31 30 31 31 21 22 22 20 23 23 24 32 32 25 35 35 25 36 36 23 24 24 124.05 106.6457 107.3374 106.7313 107.3831 102.7517 118.9259 119.3609 108.1653 132.4458 105.8532 106.6264 108.189 108.1897 113.3609 110.6837 120.5145 117.9846 121.4878 118.2402 118.1378 123.5961 108.6713 128.1507 123.0907 119.0824 121.1259 119.7682 119.4155 119.6641 120.9188 118.3145 120.6161 121.0262 118.067 120.5724 121.3495 113.6102 110.9037 103.6641 108.1961 111.0602 109.3258 115.7938 125.0667 119.1392 119.5139 119.1036 121.3824 120.1177 121.014 118.8324 118.3157 120.4084 121.2759 119.3595 119.9863 120.6516 118.7469 119.5758 121.6761 -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 = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 13 13 5 5 6 6 10 10 20 20 20 19 19 12 14 8 8 14 14 8 8 12 12 7 14 11 11 7 7 16 16 7 7 15 15 3 3 18 18 3 3 17 17 7 7 7 9 9 9 12 12 26 26 12 12 27 27 4 4 22 22 4 4 21 21 1 1 20 20 20 20 32 32 21 21 35 35 22 22 36 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 20 20 8 8 12 12 12 12 14 14 14 14 11 11 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 33 34 33 34 33 34 17 18 17 18 17 18 14 30 31 21 22 11 11 15 16 15 16 9 19 9 19 9 8 7 19 17 26 17 26 18 27 18 27 15 28 15 28 16 29 16 29 4 30 31 4 30 31 13 28 13 28 13 29 13 29 1 23 1 23 24 32 24 32 25 35 25 35 25 36 25 36 2 24 2 24 2 23 2 5.9589 129.1405 -128.4776 -5.296 118.6994 -118.1189 -156.3405 21.877 -20.9126 157.3048 91.4295 -90.353 77.9867 -44.1374 -161.3586 174.9583 -4.8561 178.422 0.1141 152.0733 -26.6322 -30.1057 151.1888 -0.1191 176.5277 -178.1205 -1.4737 -0.0679 -0.0034 0.0764 -176.7764 179.2974 -2.4683 -2.0431 176.1911 -179.7618 0.6994 1.546 -177.9928 179.0353 1.4018 0.9224 -176.7111 -179.5322 -0.7337 -1.4175 177.381 73.5807 -162.807 -42.8156 -110.2116 13.4007 133.3921 0.8121 178.4355 -177.4466 0.1768 0.1643 -178.6244 179.6972 0.9085 1.2597 -178.8562 -178.9143 0.9698 178.7994 -3.4036 -1.0093 176.7878 179.6741 -0.408 -0.2104 179.7075 0.3047 179.7204 -177.5401 1.8756 179.8774 -0.5228 -0.0397 179.5601 -179.9266 0.4769 0.6617 -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|-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 0 0 0 0 0 0 389.1524999999998 AuxInfo=1/0/N:24,15,16,17,18,22,23,19,25,12,13,21,20,14,2,1,10,9,11,8,7,5,6,4,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1,23.1/rA:36ClClSOO1O1NN2N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;;s7;;s3;s8s9;s7;s3;s7s9;s12;s12;s13s15;s13s16;s4s14;s4;s1s20;s20;s21;s22;s2s23s24;s15;s16;s17;s18;s19;s19;s22;s10;s10;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380720 0.000000 6.680451 11.528621 0.000000 2.794101 5.861380 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4.468611 2.495504 10.006658 3.719484 5.136300 7.638107 2.770720 5.281859 6.407193 6.652161 7.575336 2.645794 2.189637 3.443537 1.093941 3.932365 2.164319 3.417997 4.570400 6.617623 7.081261 8.557839 2.253970 3.725997 0.000000 9.210819 14.164665 2.374164 8.523203 2.693635 3.495186 7.355467 8.119009 9.449376 1.033576 9.319895 6.003875 3.565927 8.300599 5.708384 5.305368 4.546942 4.039956 8.359161 9.815444 10.211190 10.864167 11.548879 12.138170 12.432510 6.583416 5.965818 4.694807 3.786371 9.305657 7.543379 10.799259 0.000000 8.116346 13.356445 2.374163 7.834777 3.497836 2.695107 7.356579 8.355569 9.385362 1.033563 9.483066 5.997485 3.561412 8.116833 5.314865 5.687787 4.045447 4.533807 7.899583 9.097339 9.318758 10.279605 10.643852 11.503684 11.650788 5.976285 6.559049 3.809142 4.670199 8.841373 7.056445 10.359384 1.727343 0.000000 2.912126 2.927237 10.126982 4.567589 11.324777 9.491041 7.232006 8.064090 7.008915 11.001883 7.917508 7.558736 8.887325 6.550903 6.789101 8.895233 7.572624 9.503688 5.894993 3.450815 2.173110 3.931999 1.092760 3.451419 2.186638 5.760937 9.558470 7.311276 10.556738 6.049770 6.571540 5.025035 11.977748 10.973494 0.000000 5.721626 2.931796 11.384084 4.673652 12.333868 11.360499 6.217671 6.488456 4.712187 12.135969 5.650047 7.295868 9.667843 5.150974 7.303359 8.564615 8.599276 9.690303 5.011105 3.440651 3.907838 2.176071 3.448008 1.093044 2.176767 6.475873 8.771881 8.878779 10.674317 4.593070 6.069244 2.487106 12.973582 12.420664 4.354117 0.000000 0.2973736 0.0758758 0.0640997 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= 275 275 275 275 275 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 17020 NPrTT= 85633 LenC2= 13116 LenP2D= 39824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.85D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 273 273 273 274 274 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2355.15912631436 -2354.52365123956 0.635475074800 -2355.34297251621 -0.819321276658 -2355.71116035795 -0.368187841737 -2355.76390599343 -0.052745635481 -2355.80460965959 -0.040703666158 -2355.80935183496 -0.004742175372 -2355.81038457842 -0.001032743459 -2355.81047248213 -0.000087903708 -2355.81047727604 -0.000004793906 -2355.81036675083 0.000110525206 -2355.81037261360 -0.000005862767 -2355.81037030950 0.000002304098 -2355.81037439171 -0.000004082213 -2355.81037458608 -0.000000194366 -2355.81037459588 -0.000000009805 -2355.81037459652 -0.000000000638 -2355.81037459670 -0.000000000176 -2355.81037459667 0.000000000033 -2355.81037460 19 2.349918131454e+03 -1.068112274718e+04 3.410723269008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285022 IEndB= 285022 NGot= 402653184 MDV= 402472715 LenX= 402472715 LenY= 402384658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71884056e-01 9.97945403e-01 2.05373414e+00 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 17 17 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.033934365 0.033226889 -0.011110314 -0.041799310 0.002906251 -0.023180004 -0.027197753 -0.004094559 0.114180929 0.001200350 0.008250650 0.000379630 0.133908998 -0.113607470 -0.063138735 -0.069034485 0.139874083 -0.102749358 -0.018687919 0.027361369 0.018857778 0.042798659 -0.009380787 -0.030108316 -0.015863347 0.033333046 0.020019741 0.018067801 0.020468169 0.038468619 -0.016423194 -0.039912313 0.000267671 -0.011314777 -0.013188976 0.007087167 -0.042347132 -0.031004766 0.016989334 0.013301458 -0.012916849 -0.007138209 -0.008491374 0.005076049 -0.001786984 0.000045064 -0.007339075 0.000244288 -0.003256342 0.014914416 -0.002485275 0.013965016 -0.008613007 -0.000088533 0.010554301 0.004152411 0.011893729 0.002713950 0.007292662 -0.004608119 -0.029031805 -0.023971628 0.006048731 0.001470788 -0.005646279 0.006596297 -0.001175732 0.003629010 -0.003717613 -0.006049603 -0.005464991 0.002085349 0.022434908 -0.002446860 0.013234770 0.005055219 -0.002296487 0.000684145 -0.001584913 0.000360411 0.000477620 0.001242073 -0.002025679 -0.000354139 -0.001403730 0.002045886 -0.000539664 0.004890927 -0.003801312 -0.002155830 -0.004417339 -0.008834267 0.002035757 0.000657339 -0.001380869 -0.000093967 0.003907362 -0.013050353 -0.001403406 -0.011414162 0.006107976 -0.004557359 -0.000068025 0.000056588 -0.000077772 -0.000587635 -0.000079335 -0.000257961 0.139874083 0.031338932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2355.89739574489 -2355.89743311074 -0.000037365851 -2355.89742425431 0.000008856425 -2355.89743441851 -0.000010164194 -2355.89743468745 -0.000000268938 -2355.89743473019 -0.000000042744 -2355.89743473420 -0.000000004013 -2355.89743473475 -0.000000000548 -2355.89743473497 -0.000000000218 -2355.89743473508 -0.000000000110 -2355.89743473498 0.000000000095 -2355.89743473 11 2.347679149780e+03 -1.049665621111e+04 3.320246718269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285022 IEndB= 285022 NGot= 402653184 MDV= 402472715 LenX= 402472715 LenY= 402384658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 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 -100.725187 -100.717244 -88.328703 -18.839881 -18.786035 -18.786030 -14.142178 -14.105210 -14.091806 -14.067072 -14.049039 -10.026360 -10.018511 -10.011539 -10.007077 -9.993062 -9.987202 -9.986938 -9.963978 -9.963497 -9.960982 -9.959629 -9.948437 -9.943188 -9.942803 -9.203976 -9.196216 -7.919470 -7.030086 -7.022162 -7.015956 -7.015366 -7.008119 -7.007827 -5.939092 -5.938056 -5.936522 -1.078611 -1.015032 -1.000212 -0.918210 -0.904270 -0.860507 -0.841336 -0.838018 -0.834054 -0.806910 -0.771734 -0.754555 -0.735972 -0.729103 -0.705776 -0.680904 -0.670125 -0.644711 -0.620475 -0.598379 -0.592416 -0.579967 -0.558459 -0.542288 -0.519207 -0.504273 -0.496150 -0.486727 -0.481028 -0.475251 -0.467814 -0.457955 -0.453948 -0.441887 -0.438416 -0.429806 -0.423508 -0.412715 -0.409980 -0.402920 -0.395630 -0.388972 -0.374412 -0.367087 -0.363013 -0.348153 -0.339733 -0.338530 -0.330560 -0.318573 -0.302430 -0.291893 -0.288795 -0.285854 -0.282427 -0.281673 -0.279734 -0.277771 -0.270980 -0.267809 -0.262565 -0.260447 -0.250834 -0.249298 -0.223537 -0.127648 -0.102867 -0.090942 -0.085194 -0.077337 -0.073178 -0.061661 -0.050273 -0.037813 -0.024670 -0.012281 -0.007561 0.030350 0.039225 0.040953 0.053847 0.063743 0.068534 0.079059 0.091588 0.097562 0.102848 0.108106 0.114499 0.116558 0.123911 0.130157 0.133143 0.137163 0.145659 0.163617 0.169765 0.173167 0.181314 0.190752 0.208349 0.217117 0.220379 0.229842 0.241148 0.245881 0.256493 0.260671 0.264070 0.269515 0.272777 0.285889 0.296538 0.297965 0.305687 0.315959 0.320512 0.325606 0.330793 0.333200 0.335321 0.341481 0.347926 0.351772 0.357222 0.362442 0.368853 0.375713 0.376250 0.379007 0.383340 0.388041 0.391171 0.394099 0.403577 0.406084 0.413836 0.416676 0.420597 0.425587 0.437409 0.447875 0.452368 0.460857 0.463501 0.474616 0.488512 0.496385 0.503951 0.511676 0.518927 0.528072 0.534785 0.549816 0.551196 0.568378 0.570232 0.574574 0.580746 0.582810 0.586498 0.607145 0.614705 0.622207 0.632462 0.634257 0.653424 0.662685 0.671556 0.679231 0.687420 0.697222 0.710017 0.712810 0.719709 0.748852 0.764181 0.771367 0.782584 0.791146 0.800363 0.810480 0.816903 0.838998 0.851452 0.866273 0.869526 0.877464 0.893958 0.899219 0.917774 0.940685 0.949727 0.957105 0.963454 0.970718 0.977268 0.985580 1.013294 1.018022 1.033883 1.048973 1.079692 1.085193 1.102289 1.124896 1.135338 1.184500 1.195623 1.229759 1.277598 1.283578 1.298077 1.336876 1.357002 1.369676 1.389511 1.423179 1.430775 1.481927 1.526135 1.788025 5.016888 5.034450 5.078558 5.855099 5.865663 5.886722 5.891579 5.896418 5.904839 7.334865 8.755230 8.843224 22.211797 22.235145 22.394442 22.477487 22.489369 22.525736 22.541540 22.546285 22.579692 22.608292 22.654974 22.670185 22.734965 22.747213 31.280535 31.361527 31.417713 31.451582 31.468248 41.413235 41.420414 41.527104 191.574874 217.648867 217.754265 137.016907 137.016890 121.098352 29.115920 29.118816 29.118815 22.043352 22.047022 22.047068 22.045859 22.047592 15.953177 15.957926 15.956347 15.956366 15.955429 15.953142 15.956546 15.954307 15.954324 15.954172 15.953731 15.954162 15.954957 15.954264 21.398427 21.398143 18.407712 20.478960 20.478905 20.497893 20.498283 20.497766 20.497730 17.469909 17.476172 17.477425 1.899599 2.517440 2.556392 2.092518 2.840119 2.136937 1.888359 2.014080 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97478 1.01002 1.09199 0.92560 1.79456 1.79091 1.80179 0.22790 0.22834 0.22755 0.81956 0.77177 0.90955 0.80172 0.73494 0.94134 0.74384 1.22401 0.97466 1.01030 1.08980 0.92824 1.78487 1.80321 1.79936 0.22870 0.22732 0.22783 0.69585 0.92863 0.87743 0.61995 0.96939 0.90581 0.74104 1.22736 0.97784 1.00505 1.14721 0.58198 1.79769 1.79734 1.79559 0.20884 0.20813 0.20975 0.71106 0.71389 0.67708 0.43311 0.33840 0.47424 1.13234 0.85933 0.94325 0.91517 1.07849 1.18955 1.15931 0.28214 0.38303 0.33491 1.13288 0.85888 0.98108 1.01417 1.05839 1.04141 1.15943 0.41636 0.40348 0.46449 1.13288 0.85888 0.98115 1.01415 1.18066 0.95038 1.12809 0.47439 0.36381 0.44572 1.15934 0.83076 0.84534 0.74512 1.02305 0.95119 1.06815 0.23225 0.12377 0.34049 1.16044 0.82956 0.94865 0.86696 0.98955 0.79491 0.93771 0.15968 0.07958 0.25230 1.16013 0.82984 0.91888 0.82158 1.05325 0.84719 0.91435 0.30127 0.01333 0.28215 1.15964 0.83078 0.85653 0.86344 1.02730 0.98753 0.96507 0.35274 0.26910 0.40754 1.16040 0.82962 0.94824 0.85463 0.83468 1.06977 0.82926 0.10677 0.24220 0.20525 1.17437 0.81412 0.76676 0.31609 0.84410 0.90812 0.82776 -0.11362 -0.17784 0.19459 1.17446 0.81389 0.75289 0.58957 0.84136 0.89850 0.82847 -0.04606 -0.02226 0.22384 1.17437 0.81408 0.78287 0.25014 0.81209 0.92619 0.82954 0.09253 -0.05615 0.14111 1.17435 0.81401 0.75460 0.57109 0.96071 0.89412 0.76991 0.16347 0.04085 0.19187 1.17437 0.81404 0.75526 0.56380 0.88769 0.95537 0.77539 0.03378 0.17836 0.20934 1.17438 0.81403 0.75478 0.56591 0.89105 0.96013 0.76431 -0.06440 0.18846 0.18455 1.17438 0.81404 0.75520 0.55680 0.95408 0.89996 0.76138 0.15072 -0.02942 0.17732 1.17434 0.81415 0.74299 0.66231 0.97031 0.81643 0.83042 0.22878 0.08753 0.10197 1.17441 0.81401 0.77337 0.25533 0.77338 0.91930 0.85319 0.03004 -0.12610 0.01477 1.17442 0.81394 0.73871 0.72398 0.86695 0.80843 0.87999 0.07214 0.04547 0.17281 1.17432 0.81412 0.75177 0.52250 0.89107 0.89333 0.85246 0.02403 0.14236 0.23894 1.17436 0.81407 0.75300 0.51449 0.87591 0.89727 0.85172 -0.01188 0.13087 0.19461 1.17438 0.81408 0.75290 0.53782 0.90816 0.88940 0.81895 0.10368 0.10935 0.11824 1.17447 0.81402 0.74792 0.65273 0.77306 0.91727 0.85231 -0.01076 0.05139 0.13959 0.50338 0.17256 0.50737 0.19842 0.50498 0.20116 0.50529 0.20275 0.50682 0.21748 0.50876 0.21980 0.50783 0.19688 0.48493 0.17483 0.48495 0.17485 0.50621 0.20913 0.50981 0.22538 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 31 32 33 34 35 36 Cl Cl S O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.020170 -0.039216 0.954394 -0.277504 -0.530570 -0.530122 -0.319487 -0.019337 -0.141969 -0.719661 -0.080797 0.445542 -0.054647 0.233234 -0.334980 -0.347392 -0.233192 -0.214474 -0.429240 0.518309 -0.296855 -0.304911 -0.194419 -0.226957 -0.112020 0.324063 0.294211 0.293865 0.291962 0.275706 0.271434 0.295287 0.340235 0.340205 0.284659 0.264812 0.00000 5.23727582e-01 7.44423936e-01 2.01065470e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3312 1.8921 5.1106 5.6098 -169.9587 -181.6417 -172.5187 -0.0750 18.7069 8.3927 4.7477 -6.9353 2.1877 -0.0750 18.7069 8.3927 160.2723 -128.4708 67.3383 62.5975 -43.7612 157.1400 -37.6046 -75.5060 11.2189 37.4917 -15785.4627 -3634.2451 -1264.2430 443.3960 928.0237 -133.1715 702.3871 292.0139 612.9390 -2929.7330 -3176.2626 -847.7620 337.9526 257.8422 -154.9231 0 -2355.8974347 3.638E-9 9.832E-5 3.529778,-5.1562575,1.6264795,-0.055789,13.9081527,6.2397934 C01 [X(C14H11Cl2N5O3S1)] 0.5237276 0.7444239 2.0106547 @ 0.000040604 0.000033870 -0.000007832 -0.000035111 -0.000011675 -0.000009565 0.000295548 0.000203523 -0.000196727 -0.000125949 0.000054646 -0.000073903 -0.000046606 0.000022536 0.000067330 0.000001291 -0.000044597 0.000041150 -0.000039203 -0.000154428 -0.000036157 -0.000122773 0.000139044 0.000086365 0.000205948 -0.000031605 -0.000102677 -0.000095980 -0.000107293 0.000009277 0.000001602 -0.000019282 -0.000000320 0.000106029 0.000095395 -0.000026080 -0.000441185 -0.000274122 0.000175145 -0.000114500 0.000027399 0.000060410 -0.000088304 -0.000080401 0.000039983 -0.000114014 -0.000071380 0.000054341 0.000169753 0.000146538 -0.000073627 0.000194242 0.000096155 -0.000075508 0.000133664 -0.000010383 0.000093668 0.000140494 0.000061272 -0.000036558 -0.000041451 -0.000169833 0.000072754 -0.000021409 -0.000005192 0.000049326 -0.000055382 0.000177793 -0.000134194 -0.000108815 0.000014988 -0.000050490 0.000106712 -0.000088345 0.000107472 -0.000017588 -0.000012239 0.000005929 0.000005524 0.000004663 -0.000002603 -0.000015335 -0.000014802 0.000007323 -0.000019699 -0.000005282 0.000009009 0.000055941 -0.000005492 0.000003457 -0.000024162 -0.000035576 -0.000007524 -0.000026342 -0.000000279 -0.000050039 0.000061666 0.000043593 -0.000015510 0.000030536 0.000039961 0.000008951 0.000007403 -0.000033581 0.000024523 -0.000003149 0.000014410 -0.000017098 389.1524999999998 AuxInfo=1/0/N:24,15,16,17,18,22,23,19,25,12,13,21,20,14,2,1,10,9,11,8,7,5,6,4,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1,23.1/rA:36ClClSOO1O1NN2N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;;s7;;s3;s8s9;s7;s3;s7s9;s12;s12;s13s15;s13s16;s4s14;s4;s1s20;s20;s21;s22;s2s23s24;s15;s16;s17;s18;s19;s19;s22;s10;s10;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000257760 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H11Cl2N5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.1524999999998 0 1 AuxInfo=1/0/N:24,15,16,17,18,22,23,19,25,12,13,21,20,14,2,1,10,9,11,8,7,5,6,4,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1,23.1/rA:36ClClSOO1O1NN2N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;;s7;;s3;s8s9;s7;s3;s7s9;s12;s12;s13s15;s13s16;s4s14;s4;s1s20;s20;s21;s22;s2s23s24;s15;s16;s17;s18;s19;s19;s22;s10;s10;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20660.inp" -scrdir="/scratch/" chk=000257760-Freq.chk nprocshared=4 mem=3GB #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 000257760 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 35 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000529 0.000120 0.072419 0.023316 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.222400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2472.8328925177 296 680 296 102 102 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 36 36 36 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 0 0 0 0 0 0 389.1524999999998 AuxInfo=1/0/N:24,15,16,17,18,22,23,19,25,12,13,21,20,14,2,1,10,9,11,8,7,5,6,4,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1,23.1/rA:36ClClSOO1O1NN2N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;;s7;;s3;s8s9;s7;s3;s7s9;s12;s12;s13s15;s13s16;s4s14;s4;s1s20;s20;s21;s22;s2s23s24;s15;s16;s17;s18;s19;s19;s22;s10;s10;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555122 0.000000 7.497484 12.335636 0.000000 2.941360 6.035376 7.133675 0.000000 8.845393 13.383887 1.627683 8.329560 0.000000 6.842518 11.932256 1.627654 7.130105 2.874957 0.000000 5.691261 8.203733 6.083679 3.294053 6.740069 6.755978 0.000000 6.862775 8.656520 6.876518 4.501948 7.242999 7.690853 1.422710 0.000000 6.222840 7.225873 8.278746 3.494907 8.964519 8.866447 2.227824 2.262169 0.000000 8.209338 13.241629 1.838955 7.630401 2.783155 2.784671 6.740456 7.631792 8.821378 0.000000 7.104771 8.092448 8.126511 4.556180 8.564625 8.871494 2.205632 1.341022 1.408738 8.801315 0.000000 5.572480 8.961625 4.648251 3.668670 5.360505 5.361958 1.435733 2.467484 3.643479 5.370805 3.559796 0.000000 6.389369 10.857968 1.883825 5.522988 2.832954 2.833755 4.199929 5.039218 6.397529 2.908584 6.261933 2.764467 0.000000 5.263170 7.318498 7.103640 2.489577 7.930195 7.621633 1.382464 2.271931 1.359605 7.610315 2.220164 2.579080 5.243024 0.000000 4.472281 8.588493 4.146681 3.138973 5.213316 4.481103 2.476781 3.720177 4.419707 4.896468 4.654503 1.416819 2.414982 3.148458 0.000000 6.863560 10.278403 4.142438 5.080533 4.479617 5.214013 2.445561 2.856730 4.590827 4.880040 4.139958 1.417549 2.411002 3.748357 2.472827 0.000000 5.005868 9.646504 2.830882 4.311501 4.080420 3.091292 3.757276 4.871371 5.803005 3.684297 5.936692 2.437345 1.402023 4.535820 1.410744 2.843381 0.000000 7.221760 11.173567 2.831178 5.878392 3.092587 4.085328 3.736634 4.246578 5.933646 3.673090 5.540481 2.439389 1.404202 4.971458 2.849132 1.407566 2.473092 0.000000 4.400684 6.943733 7.250403 1.474225 8.328645 7.560061 2.593629 3.739618 2.515746 7.563481 3.668688 3.280865 5.513079 1.500793 3.253252 4.587766 4.540882 5.577290 0.000000 2.799304 4.630958 8.269988 1.408763 9.419858 8.145419 4.134080 5.084877 3.790960 8.912875 4.887285 4.724319 6.672261 3.210132 4.276944 6.133352 5.447581 6.999048 2.483343 0.000000 1.813881 4.089489 8.513268 2.394724 9.731499 8.117142 5.228639 6.204909 5.140220 9.256066 6.129182 5.572486 7.106314 4.501074 4.850393 6.958489 5.789847 7.641327 3.752285 1.418221 0.000000 4.114126 4.109943 9.355995 2.505570 10.391240 9.362973 4.433244 5.061336 3.363607 10.011871 4.505929 5.367668 7.650990 3.323727 5.248307 6.716512 6.539908 7.765954 2.939634 1.415114 2.443030 0.000000 2.782685 2.785823 9.764859 3.704490 10.936058 9.294004 6.336969 7.141790 5.960571 10.593967 6.915675 6.797195 8.382130 5.565617 6.154355 8.162146 7.088220 8.884710 4.940506 2.461844 1.405004 2.839250 0.000000 4.628693 2.794213 10.515800 3.774530 11.534606 10.409407 5.694943 6.168298 4.506484 11.268587 5.517843 6.631080 8.854584 4.658224 6.476079 7.958300 7.719115 8.996099 4.350335 2.450702 2.814855 1.413037 2.458855 0.000000 4.089505 1.818540 10.684143 4.217545 11.768545 10.364118 6.514691 7.106664 5.675043 11.513949 6.632576 7.238851 9.162687 5.606939 6.845153 8.589905 7.940316 9.482531 5.155785 2.812431 2.416769 2.433387 1.409830 1.405934 0.000000 3.447220 7.626359 5.003421 2.174436 6.180216 5.063682 2.728631 4.060698 4.226098 5.700258 4.740683 2.193033 3.410363 2.931983 1.094746 3.466343 2.173071 3.943067 2.673344 3.284334 3.788310 4.385117 5.122522 5.581495 5.868590 0.000000 7.721894 10.687026 5.011815 5.716406 5.085651 6.194325 2.651229 2.516849 4.506846 5.680672 3.778870 2.176326 3.413498 3.958408 3.454703 1.092633 3.935709 2.180724 5.033628 6.683920 7.623690 7.068262 8.763881 8.284947 9.041566 4.359184 0.000000 4.588076 9.632176 2.939884 4.516289 4.400789 2.625159 4.657503 5.841092 6.565561 3.729639 6.833267 3.439263 2.174008 5.257573 2.186216 3.936958 1.094419 3.455808 5.010288 5.586131 5.685455 6.818906 6.962057 7.922441 7.968151 2.518405 5.029205 0.000000 8.286775 12.194949 2.938569 6.960174 2.630937 4.407100 4.629303 4.912875 6.768389 3.703216 6.223430 3.442538 2.175440 5.909238 3.942768 2.186680 3.455276 1.094337 6.596022 8.071370 8.720170 8.794145 9.946434 10.015483 10.523953 5.036236 2.538366 4.344015 0.000000 4.941236 6.744380 8.309743 2.133685 9.387959 8.623836 3.427269 4.347699 2.601859 8.524383 3.950339 4.298356 6.581250 2.122512 4.354366 5.544103 5.625429 6.591652 1.103707 2.694096 4.028984 2.740136 5.041873 4.076920 5.035308 3.748513 5.872022 6.061290 7.579617 0.000000 4.665781 7.881774 6.655221 2.038568 7.804706 7.020694 2.857703 4.135070 3.306096 6.750735 4.295723 3.149460 5.011503 2.157764 2.989192 4.340125 4.085924 5.161390 1.102160 3.317636 4.407409 3.975453 5.700412 5.371763 6.077315 2.579614 4.883383 4.531989 6.162243 1.799465 0.000000 4.987922 4.958327 9.427327 2.797138 10.380079 9.619396 3.999638 4.468611 2.495504 10.006658 3.719484 5.136299 7.638107 2.770720 5.281859 6.407193 6.652161 7.575336 2.645794 2.189637 3.443537 1.093940 3.932365 2.164320 3.417996 4.570401 6.617623 7.081261 8.557839 2.253970 3.725997 0.000000 9.210819 14.164665 2.374164 8.523204 2.693635 3.495186 7.355467 8.119009 9.449377 1.033576 9.319895 6.003875 3.565928 8.300600 5.708384 5.305368 4.546942 4.039956 8.359161 9.815445 10.211190 10.864167 11.548879 12.138170 12.432510 6.583416 5.965818 4.694807 3.786371 9.305657 7.543380 10.799260 0.000000 8.116347 13.356445 2.374163 7.834778 3.497836 2.695107 7.356579 8.355569 9.385362 1.033563 9.483066 5.997486 3.561412 8.116834 5.314865 5.687787 4.045447 4.533807 7.899584 9.097339 9.318758 10.279605 10.643852 11.503684 11.650788 5.976285 6.559049 3.809142 4.670199 8.841373 7.056446 10.359384 1.727343 0.000000 2.912126 2.927236 10.126983 4.567589 11.324777 9.491041 7.232006 8.064090 7.008916 11.001884 7.917508 7.558735 8.887325 6.550903 6.789102 8.895234 7.572625 9.503688 5.894993 3.450815 2.173110 3.931999 1.092760 3.451418 2.186638 5.760937 9.558471 7.311277 10.556739 6.049771 6.571540 5.025035 11.977748 10.973494 0.000000 5.721626 2.931797 11.384084 4.673653 12.333868 11.360499 6.217671 6.488456 4.712187 12.135969 5.650048 7.295868 9.667843 5.150974 7.303360 8.564615 8.599277 9.690303 5.011105 3.440652 3.907839 2.176072 3.448009 1.093045 2.176768 6.475874 8.771882 8.878780 10.674318 4.593070 6.069244 2.487106 12.973582 12.420665 4.354118 0.000000 C14H11Cl2N5O3S 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 0 0 0 0 0 0 389.1524999999998 AuxInfo=1/0/N:24,15,16,17,18,22,23,19,25,12,13,21,20,14,2,1,10,9,11,8,7,5,6,4,3/E:(2,3)(4,5)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,20.2,22.1,23.1/rA:36ClClSOO1O1NN2N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s3;;s7;;s3;s8s9;s7;s3;s7s9;s12;s12;s13s15;s13s16;s4s14;s4;s1s20;s20;s21;s22;s2s23s24;s15;s16;s17;s18;s19;s19;s22;s10;s10;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2973736 0.0758758 0.0640997 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= 17020 NPrTT= 85633 LenC2= 13116 LenP2D= 39824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.85D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 273 273 273 273 274 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2355.21653915665 -2354.11176793906 1.104771217596 -2353.31588939577 0.795878543284 -2355.45820728035 -2.142317884576 -2355.78244729783 -0.324240017480 -2355.83634092996 -0.053893632134 -2355.88934798409 -0.053007054131 -2355.89331752215 -0.003969538052 -2355.89661643283 -0.003298910684 -2355.89717681815 -0.000560385317 -2355.89738725382 -0.000210435675 -2355.89752651631 -0.000139262486 -2355.89754415858 -0.000017642275 -2355.89740385530 0.000140303287 -2355.89740700804 -0.000003152744 -2355.89740577913 0.000001228913 -2355.89740868661 -0.000002907481 -2355.89740892320 -0.000000236591 -2355.89740893479 -0.000000011587 -2355.89740893526 -0.000000000467 -2355.89740893537 -0.000000000110 -2355.89740893547 -0.000000000105 -2355.89740893547 -0.000000000004 -2355.89740894 23 2.347679391577e+03 -1.049665697718e+04 3.320247284148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285502 IEndB= 285502 NGot= 402653184 MDV= 402472235 LenX= 402472235 LenY= 402384178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 6.56D+02 9.17D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 3.00D+02 3.98D+00. 108 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 1.58D+00 1.70D-01. 108 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 2.22D-03 4.98D-03. 105 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 7.52D-07 4.97D-05. 26 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.11D-10 6.47D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.83D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 566 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.498 28.238 251.158 -14.253 -7.557 139.656 598.045 42.757 558.799 -8.866 -32.096 283.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5268.600S 2018-02-22T20:20:37.000+01:00 -100.72518 -100.71725 -88.32870 -18.83987 -18.78603 -18.78601 -14.14217 -14.10520 -14.09180 -14.06706 -14.04904 -10.02634 -10.01850 -10.01155 -10.00708 -9.99307 -9.98719 -9.98694 -9.96398 -9.96349 -9.96098 -9.95963 -9.94843 -9.94319 -9.94281 -9.20397 -9.19622 -7.91946 -7.03008 -7.02217 -7.01595 -7.01536 -7.00812 -7.00783 -5.93909 -5.93805 -5.93652 -1.07860 -1.01502 -1.00021 -0.91820 -0.90426 -0.86050 -0.84134 -0.83802 -0.83405 -0.80691 -0.77174 -0.75455 -0.73597 -0.72910 -0.70578 -0.68090 -0.67012 -0.64471 -0.62047 -0.59838 -0.59241 -0.57997 -0.55846 -0.54228 -0.51921 -0.50427 -0.49615 -0.48672 -0.48102 -0.47525 -0.46781 -0.45795 -0.45395 -0.44189 -0.43841 -0.42981 -0.42351 -0.41271 -0.40998 -0.40292 -0.39563 -0.38897 -0.37441 -0.36709 -0.36301 -0.34815 -0.33973 -0.33853 -0.33055 -0.31857 -0.30242 -0.29189 -0.28879 -0.28585 -0.28243 -0.28167 -0.27973 -0.27777 -0.27098 -0.26780 -0.26256 -0.26044 -0.25083 -0.24930 -0.22354 -0.12764 -0.10286 -0.09094 -0.08519 -0.07733 -0.07318 -0.06166 -0.05027 -0.03781 -0.02467 -0.01228 -0.00753 0.03036 0.03924 0.04096 0.05385 0.06375 0.06853 0.07909 0.09159 0.09757 0.10285 0.10811 0.11452 0.11659 0.12392 0.13017 0.13316 0.13723 0.14570 0.16364 0.16976 0.17317 0.18130 0.19077 0.20838 0.21711 0.22041 0.22985 0.24115 0.24595 0.25651 0.26071 0.26414 0.26952 0.27284 0.28590 0.29655 0.29799 0.30572 0.31596 0.32053 0.32565 0.33082 0.33317 0.33531 0.34147 0.34795 0.35177 0.35724 0.36243 0.36888 0.37574 0.37627 0.37901 0.38332 0.38806 0.39118 0.39410 0.40357 0.40608 0.41386 0.41667 0.42058 0.42557 0.43741 0.44788 0.45238 0.46087 0.46354 0.47464 0.48853 0.49636 0.50395 0.51170 0.51893 0.52808 0.53478 0.54981 0.55119 0.56837 0.57023 0.57459 0.58076 0.58277 0.58651 0.60717 0.61471 0.62220 0.63251 0.63427 0.65344 0.66272 0.67155 0.67924 0.68743 0.69725 0.71000 0.71283 0.71972 0.74883 0.76419 0.77138 0.78258 0.79115 0.80039 0.81043 0.81693 0.83902 0.85149 0.86628 0.86954 0.87748 0.89396 0.89923 0.91778 0.94071 0.94975 0.95711 0.96347 0.97073 0.97727 0.98557 1.01327 1.01802 1.03391 1.04896 1.07971 1.08520 1.10229 1.12488 1.13531 1.18452 1.19563 1.22978 1.27765 1.28359 1.29812 1.33691 1.35703 1.36972 1.38951 1.42319 1.43079 1.48191 1.52615 1.78805 5.01689 5.03445 5.07859 5.85508 5.86565 5.88669 5.89160 5.89642 5.90483 7.33489 8.75523 8.84323 22.21179 22.23515 22.39446 22.47748 22.48937 22.52574 22.54155 22.54629 22.57969 22.60829 22.65497 22.67019 22.73497 22.74721 31.28054 31.36152 31.41772 31.45159 31.46826 41.41325 41.42043 41.52712 191.57488 217.64887 217.75427 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 31 32 33 34 35 36 Cl Cl S O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.020050 -0.039147 0.954493 -0.277549 -0.530640 -0.530115 -0.319606 -0.019357 -0.142004 -0.719720 -0.080808 0.445387 -0.054514 0.233431 -0.334966 -0.347348 -0.233110 -0.214555 -0.429055 0.518176 -0.296898 -0.304973 -0.194372 -0.226815 -0.112152 0.324008 0.294194 0.293823 0.291968 0.275675 0.271380 0.295352 0.340242 0.340217 0.284634 0.264777 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 17 18 19 20 21 22 23 24 25 Cl Cl S O O O N N N N N C C C C C C C C C C C C C C -0.020050 -0.039147 0.954493 -0.277549 -0.530640 -0.530115 -0.319606 -0.019357 -0.142004 -0.039262 -0.080808 0.445387 -0.054514 0.233431 -0.010959 -0.053154 0.060713 0.077413 0.118000 0.518176 -0.296898 -0.009621 0.090262 0.037962 -0.112152 0.00000 -4.79896936e-01 1.62619423e-01 2.14803122e+00 3.47498034e+02 2.82383448e+01 2.51158359e+02 -1.42532739e+01 -7.55720926e+00 1.39655779e+02 -6.6068 -4.0496 -2.4709 -0.0004 0.0017 0.0021 10.9667 21.4541 25.6189 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8105 21.4439 25.6130 32.9909 51.1912 60.6825 83.0248 94.9865 123.1653 128.5717 133.7981 164.4212 165.9703 170.5631 178.6678 194.8200 221.8176 229.7917 266.5322 296.8089 313.2410 334.9012 346.2516 364.0205 369.3845 379.7191 389.4616 413.2376 418.7557 439.6817 457.7125 467.9242 492.1273 543.7709 548.1475 560.6980 615.1252 617.7185 654.6852 670.4206 681.4750 698.7967 703.1228 737.2089 767.4498 791.0745 796.9139 808.1699 813.3608 852.8267 863.8342 872.7796 901.7099 910.6491 921.0173 940.3553 959.9809 974.0001 983.2360 989.7942 1005.5374 1008.5433 1025.4802 1032.7688 1059.9867 1072.1657 1087.3172 1125.7582 1153.1370 1157.2859 1193.6940 1199.6431 1225.5973 1263.3052 1278.0246 1305.2227 1353.8500 1366.4143 1381.6366 1386.0451 1390.4591 1407.2674 1455.1324 1463.1322 1464.6748 1484.6651 1534.0145 1573.4773 1593.1007 1596.1586 1598.1085 3032.6445 3102.2573 3144.1671 3154.6986 3162.1302 3166.5756 3180.6738 3182.6280 3187.5169 3368.5206 3535.7424 12.9619 7.9965 11.1568 10.2137 7.7867 4.1293 8.9437 8.1053 7.7425 1.5522 7.4688 9.2438 5.9505 11.9069 10.0205 9.5258 8.0450 9.3966 2.3405 6.4130 5.1444 7.5159 7.5521 9.2174 4.8320 7.9450 8.1450 3.5786 4.3268 3.3693 8.2914 4.8143 4.1963 3.5525 4.2637 5.1242 6.9502 7.1740 6.2188 12.0066 6.7636 4.3031 6.1747 4.0787 7.7281 7.5396 2.1848 4.2258 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