Gaussian 09 GINC-KIMIK2020 CBGUSER 000253424 EM64L-G09RevD.01 12-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 321.0520999999998 0 1 AuxInfo=1/0/N:12,18,19,20,11,14,15,13,10,21,16,17,1,2,9,7,8,5,6,3,4/E:(3,4)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1/rA:38ClClO1O1OO1NNNC3CCC3CCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s11;s8s10;s7;s7;s3s9s10;s4s8s9;s12;s1s14;s2s15;s5s6s18;s11;s11;s12;s12;s13;s14;s14;s15;s15;s18;s18;s9;s19;s19;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23092.inp" -scrdir="/scratch/" chk=000253424.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 000253424 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 35 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 18 18 18 19 19 20 20 19 20 16 17 21 38 21 10 14 15 11 13 17 16 17 33 13 16 12 22 23 18 24 25 26 19 27 28 20 29 30 21 31 32 34 35 36 37 1.7876 1.7935 1.2091 1.2158 1.3754 0.9959 1.2075 1.4366 1.4912 1.4969 1.4904 1.405 1.4272 1.4376 1.413 1.0328 1.364 1.487 1.5351 1.1208 1.1122 1.5298 1.1112 1.1116 1.0963 1.5301 1.1211 1.115 1.5278 1.1184 1.113 1.501 1.1147 1.1134 1.1048 1.1073 1.1067 1.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 21 10 10 14 11 11 13 16 16 17 7 7 13 8 8 8 12 12 22 11 11 11 18 18 24 8 8 10 7 7 7 19 19 27 7 7 7 20 20 29 3 3 9 4 4 8 12 12 12 21 21 31 1 1 1 14 14 34 2 2 2 15 15 36 5 5 6 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 38 14 15 15 13 17 17 17 33 33 13 16 16 12 22 23 22 23 23 18 24 25 24 25 25 10 26 26 19 27 28 27 28 28 20 29 30 29 30 30 9 10 10 8 9 9 21 31 32 31 32 32 14 34 35 34 35 35 15 36 37 36 37 37 6 18 18 112.9276 113.4329 114.3908 115.133 119.748 118.1877 121.7895 125.9003 117.5296 116.5694 125.5796 113.4957 120.76 110.9599 108.1124 108.9859 110.3271 111.3817 106.9337 110.8045 110.8275 110.0148 109.9921 109.8608 105.1974 121.9542 115.5815 122.4636 114.3733 107.8451 108.1813 110.8195 110.2681 104.8772 110.2107 107.6576 113.3133 107.9074 110.7341 106.7708 116.9526 129.0258 114.0081 121.9705 122.6633 115.3535 110.6183 111.0358 111.5413 110.1622 108.3679 104.945 108.2354 107.7287 107.4234 112.332 111.9845 108.9286 110.339 106.9697 107.8641 111.2395 112.2215 107.9974 120.1159 109.5352 130.3412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 38 38 14 14 15 15 10 10 10 15 15 15 10 10 10 14 14 14 13 13 13 17 17 17 11 11 17 17 11 11 13 13 17 17 33 33 16 16 33 33 7 7 16 16 7 7 13 13 8 8 8 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 12 12 31 31 32 32 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 13 13 13 13 17 17 17 17 16 16 16 16 17 17 17 17 13 13 13 13 16 16 16 16 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 6 18 13 16 13 16 19 27 28 19 27 28 20 29 30 20 29 30 12 22 23 12 22 23 10 26 10 26 4 9 4 9 3 10 3 10 4 8 4 8 8 26 8 26 3 9 3 9 18 24 25 18 24 25 18 24 25 21 31 32 21 31 32 21 31 32 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 5 6 5 6 5 6 -0.1393 -179.2296 -116.307 68.355 18.5051 -156.8329 70.8566 -52.9076 -165.839 -63.6088 172.627 59.6956 161.0435 43.5891 -74.2449 -64.9271 177.6185 59.7845 -73.7156 165.1744 49.2862 100.3711 -20.7389 -136.6271 175.1148 -4.5905 1.2475 -178.4578 3.2827 -177.9808 177.2421 -4.0214 -177.0037 1.7796 3.3081 -177.9085 -178.8821 2.3911 0.8087 -177.9181 -171.6355 8.0494 3.3883 -176.9268 -10.5108 170.8853 173.9011 -4.7028 -177.2499 60.3488 -55.5684 -57.4532 -179.8546 64.2282 61.1413 -61.2601 -177.1773 -165.875 71.4919 -45.179 -42.9884 -165.6215 77.7076 72.3532 -50.2799 -166.9508 -173.0234 -54.2107 68.7477 -50.8687 67.9439 -169.0977 64.8042 -176.3832 -53.4248 96.7437 -144.6995 -23.5771 -145.9566 -27.3998 93.7226 -29.4337 89.1231 -149.7545 -154.508 26.5245 -31.367 149.6655 82.9252 -96.0424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11670 LenP2D= 35999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.49D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00185 0.00303 0.00358 0.00381 0.00484 0.00511 0.00869 0.00943 0.01044 0.01237 0.01356 0.01432 0.01636 0.01702 0.01964 0.02015 0.02220 0.03649 0.03732 0.04058 0.04169 0.04180 0.04537 0.04561 0.04723 0.04817 0.05041 0.05286 0.05291 0.05429 0.05541 0.05646 0.05796 0.06239 0.08056 0.09362 0.09382 0.09594 0.09742 0.11986 0.12678 0.12768 0.13138 0.13338 0.15533 0.15773 0.15826 0.15993 0.16012 0.16195 0.16598 0.18615 0.20585 0.21931 0.21986 0.22097 0.22278 0.22677 0.22977 0.23572 0.23745 0.24340 0.24842 0.24961 0.25012 0.25127 0.25555 0.26242 0.27182 0.29004 0.29242 0.29668 0.29924 0.31386 0.31489 0.31713 0.32019 0.32084 0.32100 0.32256 0.32327 0.32370 0.32422 0.32435 0.32516 0.32648 0.32667 0.32917 0.32964 0.33166 0.33322 0.33468 0.34179 0.37821 0.39140 0.40193 0.41204 0.42209 0.42638 0.44322 0.47674 0.48567 0.50062 0.51028 0.87325 0.98562 1.00939 RFO step: Lambda=-1.05814890D-07. 1 2 3 0.00167401 0.00000100 0.00000000 0.00000056 0.00000011 0.00000011 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 A62 A63 A64 A65 A66 A67 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 D86 D87 D88 D89 D90 3.57183 3.58348 2.39313 2.38830 2.64775 1.88216 2.36238 2.67362 2.81395 2.79293 2.80259 2.64666 2.65851 2.68100 2.65751 1.93766 2.62529 2.80670 2.91662 2.08483 2.09181 2.91166 2.08938 2.08803 2.06334 2.90947 2.07995 2.08116 2.89375 2.09788 2.10709 2.86839 2.08815 2.09742 2.08018 2.07909 2.07822 2.07825 1.91008 2.07639 2.03843 2.08442 2.09616 2.05670 2.12972 2.25490 2.01487 2.01046 2.14643 2.07960 2.05389 1.95876 1.86087 1.88887 1.92523 1.93398 1.89346 1.93746 1.93060 1.90551 1.90973 1.91568 1.86339 2.16247 1.99683 2.12388 1.94836 1.88673 1.90897 1.92808 1.90781 1.88260 1.99811 1.85474 1.98597 1.85985 1.89609 1.85920 2.08682 2.20946 1.98690 2.16241 2.14535 1.97541 1.95989 1.95140 1.93583 1.89595 1.86669 1.84871 1.90354 1.84153 1.83656 1.96044 1.96963 1.94283 1.96781 1.81268 1.85603 1.92886 1.96225 1.92955 2.13254 1.93580 2.21469 0.00735 -3.11653 -2.38478 0.84578 0.32621 -2.72642 1.35390 -0.77016 -2.81567 -1.34563 2.81351 0.76799 2.72396 0.67611 -1.36418 -0.85031 -2.89816 1.34474 -1.40050 2.77291 0.73907 1.70462 -0.40516 -2.43900 3.06148 -0.08462 -0.04207 3.09502 0.02951 -3.10775 3.13388 -0.00338 3.04964 -0.08671 -0.00451 -3.14086 -3.06529 0.07202 -0.01096 3.12635 -3.02881 0.11760 0.02505 -3.11172 -0.04594 3.08998 -3.10328 0.03264 -3.12117 1.03851 -1.00703 -1.04892 3.11076 1.06522 1.04818 -1.07533 -3.12087 -2.97725 1.16954 -0.88970 -0.84159 -2.97798 1.24596 1.19778 -0.93861 -2.99785 -3.10327 -1.06817 1.14548 -1.00329 1.03181 -3.03772 1.06562 3.10072 -0.96881 1.54837 -2.71485 -0.54965 -2.68989 -0.66992 1.49527 -0.69285 1.32712 -2.79087 -2.88650 0.27384 -0.71901 2.44133 1.26926 -1.85360 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00006 -0.00003 -0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00003 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0.00000 0.00006 0.00002 -0.00004 0.00010 -0.00004 0.00000 -0.00005 0.00001 -0.00002 0.00007 0.00006 -0.00013 -0.00014 0.00020 0.00006 0.00006 -0.00011 -0.00007 0.00002 0.00003 0.00003 -0.00005 -0.00001 -0.00003 0.00006 0.00011 -0.00017 0.00006 0.00000 -0.00007 -0.00005 0.00008 0.00003 -0.00008 -0.00005 0.00007 0.00022 0.00001 0.00002 -0.00009 -0.00010 -0.00003 0.00015 -0.00005 -0.00008 -0.00004 -0.00003 0.00005 0.00006 -0.00002 -0.00004 -0.00010 0.00008 0.00061 0.00089 0.00044 0.00072 0.00143 0.00130 0.00124 0.00158 0.00145 0.00139 -0.00102 -0.00100 -0.00100 -0.00111 -0.00108 -0.00108 0.00094 0.00090 0.00095 0.00055 0.00050 0.00056 -0.00052 -0.00068 -0.00011 -0.00027 0.00021 0.00026 -0.00019 -0.00014 0.00012 -0.00043 0.00034 -0.00020 0.00049 0.00044 0.00027 0.00022 0.00039 0.00056 0.00012 0.00029 -0.00075 -0.00016 -0.00047 0.00012 -0.00010 -0.00008 -0.00003 -0.00011 -0.00008 -0.00003 -0.00011 -0.00008 -0.00003 -0.00037 -0.00028 -0.00044 -0.00039 -0.00031 -0.00047 -0.00044 -0.00036 -0.00052 0.00006 0.00016 -0.00004 0.00026 0.00036 0.00016 0.00015 0.00024 0.00005 -0.00039 -0.00039 -0.00037 -0.00038 -0.00037 -0.00036 -0.00044 -0.00043 -0.00042 -0.00059 -0.00041 -0.00058 -0.00040 -0.00057 -0.00039 3.57179 3.58354 2.39306 2.38826 2.64781 1.88217 2.36242 2.67357 2.81379 2.79282 2.80259 2.64660 2.65855 2.68102 2.65757 1.93767 2.62526 2.80675 2.91660 2.08481 2.09182 2.91163 2.08938 2.08803 2.06337 2.90950 2.07993 2.08115 2.89382 2.09784 2.10711 2.86851 2.08814 2.09741 2.08018 2.07911 2.07824 2.07824 1.91005 2.07657 2.03835 2.08427 2.09618 2.05671 2.12968 2.25503 2.01486 2.01032 2.14620 2.07975 2.05394 1.95874 1.86085 1.88888 1.92529 1.93400 1.89342 1.93756 1.93056 1.90551 1.90968 1.91568 1.86337 2.16254 1.99689 2.12375 1.94823 1.88693 1.90903 1.92814 1.90770 1.88253 1.99813 1.85477 1.98600 1.85980 1.89608 1.85917 2.08688 2.20957 1.98673 2.16248 2.14535 1.97535 1.95984 1.95148 1.93586 1.89587 1.86664 1.84878 1.90376 1.84154 1.83658 1.96035 1.96953 1.94280 1.96796 1.81263 1.85595 1.92882 1.96222 1.92960 2.13259 1.93578 2.21465 0.00725 -3.11646 -2.38416 0.84667 0.32665 -2.72570 1.35532 -0.76885 -2.81443 -1.34405 2.81496 0.76939 2.72294 0.67511 -1.36517 -0.85142 -2.89924 1.34366 -1.39956 2.77381 0.74002 1.70516 -0.40466 -2.43844 3.06096 -0.08530 -0.04218 3.09475 0.02972 -3.10749 3.13369 -0.00352 3.04976 -0.08714 -0.00416 -3.14107 -3.06480 0.07246 -0.01068 3.12657 -3.02843 0.11816 0.02517 -3.11143 -0.04669 3.08982 -3.10375 0.03276 -3.12128 1.03843 -1.00706 -1.04903 3.11068 1.06518 1.04807 -1.07541 -3.12090 -2.97762 1.16926 -0.89014 -0.84198 -2.97829 1.24550 1.19734 -0.93897 -2.99836 -3.10321 -1.06802 1.14544 -1.00302 1.03217 -3.03756 1.06577 3.10096 -0.96876 1.54798 -2.71524 -0.55003 -2.69026 -0.67029 1.49492 -0.69329 1.32668 -2.79130 -2.88709 0.27342 -0.71959 2.44092 1.26869 -1.85398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000017 0.005881 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.782468e-07 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 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 18 18 18 19 19 20 20 19 20 16 17 21 38 21 10 14 15 11 13 17 16 17 33 13 16 12 22 23 18 24 25 26 19 27 28 20 29 30 21 31 32 34 35 36 37 1.8901 1.8963 1.2664 1.2638 1.4011 0.996 1.2501 1.4148 1.4891 1.478 1.4831 1.4005 1.4068 1.4187 1.4063 1.0254 1.3892 1.4852 1.5434 1.1032 1.1069 1.5408 1.1056 1.1049 1.0919 1.5396 1.1007 1.1013 1.5313 1.1102 1.115 1.5179 1.105 1.1099 1.1008 1.1002 1.0997 1.0998 -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 = 0.0|-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 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 A62 A63 A64 A65 A66 A67 21 10 10 14 11 11 13 16 16 17 7 7 13 8 8 8 12 12 22 11 11 11 18 18 24 8 8 10 7 7 7 19 19 27 7 7 7 20 20 29 3 3 9 4 4 8 12 12 12 21 21 31 1 1 1 14 14 34 2 2 2 15 15 36 5 5 6 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 38 14 15 15 13 17 17 17 33 33 13 16 16 12 22 23 22 23 23 18 24 25 24 25 25 10 26 26 19 27 28 27 28 28 20 29 30 29 30 30 9 10 10 8 9 9 21 31 32 31 32 32 14 34 35 34 35 35 15 36 37 36 37 37 6 18 18 109.4398 118.9685 116.7935 119.4287 120.1012 117.8402 122.0241 129.1965 115.4434 115.1907 122.9813 119.1522 117.679 112.2287 106.6199 108.2246 110.3077 110.8089 108.4871 111.0084 110.6154 109.1777 109.4197 109.7602 106.7643 123.9003 114.4099 121.6893 111.6331 108.1019 109.3758 110.4707 109.3093 107.8649 114.4834 106.2688 113.7879 106.5613 108.6378 106.5243 119.5659 126.5925 113.8407 123.897 122.9196 113.1828 112.2935 111.8068 110.9149 108.63 106.9535 105.9235 109.0649 105.5117 105.2274 112.3247 112.8517 111.316 112.7474 103.859 106.3425 110.5156 112.4287 110.5548 122.1855 110.9134 126.8922 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 38 38 14 14 15 15 10 10 10 15 15 15 10 10 10 14 14 14 13 13 13 17 17 17 11 11 17 17 11 11 13 13 17 17 33 33 16 16 33 33 7 7 16 16 7 7 13 13 8 8 8 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 12 12 31 31 32 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 21 21 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 13 13 13 13 17 17 17 17 16 16 16 16 17 17 17 17 13 13 13 13 16 16 16 16 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 6 18 13 16 13 16 19 27 28 19 27 28 20 29 30 20 29 30 12 22 23 12 22 23 10 26 10 26 4 9 4 9 3 10 3 10 4 8 4 8 8 26 8 26 3 9 3 9 18 24 25 18 24 25 18 24 25 21 31 32 21 31 32 21 31 32 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 5 6 5 6 5 0.4211 -178.5642 -136.6376 48.4596 18.6904 -156.2124 77.5727 -44.1266 -161.3258 -77.0987 161.202 44.0028 156.0714 38.7384 -78.1615 -48.7191 -166.0522 77.048 -80.2426 158.8763 42.3459 97.6672 -23.2139 -139.7443 175.4098 -4.8484 -2.4102 177.3316 1.6909 -178.0608 179.5581 -0.1936 174.7317 -4.9683 -0.2583 -179.9582 -175.6281 4.1263 -0.6277 179.1267 -173.5382 6.738 1.4352 -178.2886 -2.6323 177.0427 -177.8046 1.8704 -178.8301 59.5022 -57.6986 -60.099 178.2333 61.0325 60.056 -61.6117 -178.8125 -170.5841 67.0097 -50.9759 -48.2197 -170.6259 71.3885 68.6277 -53.7785 -171.7641 -177.8042 -61.2018 65.6313 -57.484 59.1184 -174.0485 61.0556 177.658 -55.5088 88.7151 -155.5493 -31.4929 -154.1192 -38.3836 85.6728 -39.6974 76.0382 -159.9054 -165.384 15.6898 -41.1961 139.8776 72.723 -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|-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 0 0 321.0520999999998 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2.806882 4.643234 4.459710 3.010330 5.744888 6.842826 3.680399 2.206744 3.701474 3.548486 5.041601 8.067986 1.100782 4.643016 9.164633 6.303569 5.496342 6.608630 7.265072 3.925053 2.551574 3.102160 4.522612 3.535837 8.595135 7.913814 5.120546 0.000000 2.423932 3.030810 4.911054 7.464346 10.677444 9.315875 2.848744 5.573039 5.766016 3.714183 6.523071 7.374438 4.327899 2.212818 3.081154 4.660822 6.265899 8.534886 1.100209 3.584304 9.437596 7.286657 6.131383 6.888169 7.906674 4.187841 3.114784 2.519630 4.125038 2.712723 9.241564 8.286898 6.532121 1.817326 0.000000 6.275176 2.409244 6.060903 8.267336 9.272486 7.274192 3.433576 6.152120 6.805817 4.524535 6.814370 6.688314 4.869830 4.134163 2.175944 5.713110 7.086816 7.777986 4.902584 1.099749 7.960372 7.882381 6.683825 5.706843 7.063957 4.433888 5.010394 3.712416 2.337081 2.611303 8.770041 7.772030 7.659806 5.606650 4.483935 0.000000 5.260545 2.445207 4.782028 7.888448 10.146303 8.135464 2.661162 6.040843 6.045996 3.921504 7.040544 7.108596 4.753758 2.978674 2.199872 4.769939 6.668025 8.419226 4.132030 1.099764 8.768648 8.011254 7.082350 6.273948 7.296666 4.707425 3.640397 2.357279 2.672698 3.080657 9.296256 8.547550 6.755972 4.937958 4.072784 1.807823 0.000000 13.312072 11.401769 10.631193 7.610508 0.995997 2.401454 9.548969 6.999939 8.937176 8.805496 5.790926 4.492482 7.599646 11.009961 8.983198 9.488099 7.751624 3.275387 11.430807 9.941853 1.970806 5.997367 5.982066 4.634502 4.683322 7.221852 11.422051 11.562144 8.000155 8.907004 3.476617 3.612977 9.587189 11.097918 11.295980 9.528383 10.479614 0.000000 0.3371715 0.1056176 0.0870189 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11532 LenP2D= 35500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.56D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1850.98286058111 -1851.08619462757 -0.103334046455 -1851.19399642392 -0.107801796350 -1850.46840721441 0.725589209505 -1851.38044463798 -0.912037423567 -1851.42438724281 -0.043942604830 -1851.43060978873 -0.006222545919 -1851.43255156634 -0.001941777609 -1851.43259447216 -0.000042905820 -1851.43260169142 -0.000007219257 -1851.43278771126 -0.000186019846 -1851.43278786337 -0.000000152109 -1851.43278790262 -0.000000039252 -1851.43278821602 -0.000000313393 -1851.43278824865 -0.000000032628 -1851.43278824901 -0.000000000366 -1851.43278824933 -0.000000000315 -1851.43278824933 -0.000000000005 -1851.43278824942 -0.000000000090 -1851.43278825 19 1.845357099508e+03 -8.257221160412e+03 2.613266903270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 Requested convergence on RMS density matrix=1.00D-08 within 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10529262e+00 1.01065723e+00 4.69871891e-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 31 32 33 34 35 36 37 38 17 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032452804 -0.008281766 0.015021578 -0.026165597 0.021638042 0.019257128 -0.070350297 -0.009828291 -0.037591605 0.046590846 -0.049911847 0.002654823 0.028230592 -0.010555557 0.008081623 -0.034494479 0.049467240 -0.035275696 0.014412294 0.004452869 0.015670723 -0.003699548 0.000847634 -0.000388099 0.008866020 0.015649206 0.009609352 -0.023243010 0.000739817 -0.017258542 -0.001681476 -0.010267187 0.001273226 -0.004683347 0.002021380 -0.004818591 0.014784412 -0.004448301 0.005502362 -0.012782417 -0.006352510 -0.019231811 0.006189333 -0.010538014 -0.010795182 0.066976428 -0.003469813 0.033292810 -0.037899000 0.039100614 -0.000435305 -0.003092568 -0.010350054 0.004437984 0.029201128 0.011867538 -0.004473882 0.016947468 -0.006500098 -0.023026130 0.025939968 -0.034903909 0.026769208 -0.006726463 0.007850923 -0.004439990 -0.000722755 0.000252882 -0.003616259 0.001302375 -0.001711493 0.002717166 -0.000481882 -0.000586991 0.004187126 0.000111509 -0.002373354 -0.001372215 0.005663895 0.009336088 0.003984196 0.003787759 -0.003020178 0.005798269 -0.006330076 -0.003121593 0.002547970 -0.000300562 0.002439560 -0.000963402 -0.001634181 0.007163135 -0.001493627 -0.000726899 0.001840313 -0.002888359 0.000810557 0.006774304 0.003020837 -0.000868873 -0.000308515 -0.002365574 -0.000963550 -0.003378366 -0.001323138 -0.001310791 -0.002054944 0.002813908 0.005332839 -0.000270149 0.005266628 -0.004536850 0.000791384 -0.000149511 0.070350297 0.017947716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1851.46029954139 -1851.46032137911 -0.000021837719 -1851.46032069950 0.000000679616 -1851.46032154764 -0.000000848148 -1851.46032156598 -0.000000018335 -1851.46032157843 -0.000000012449 -1851.46032158064 -0.000000002212 -1851.46032158075 -0.000000000113 -1851.46032158082 -0.000000000071 -1851.46032158 9 1.844613480883e+03 -8.193985458818e+03 2.582012280965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 Requested convergence on RMS density matrix=1.00D-08 within 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.702936 -100.683038 -18.827615 -18.785649 -18.758949 -18.756967 -14.082794 -14.064301 -14.044589 -10.057545 -10.053752 -10.032284 -9.979042 -9.976204 -9.975312 -9.970212 -9.965767 -9.953588 -9.941578 -9.938778 -9.927881 -9.181646 -9.161633 -7.007370 -6.993860 -6.993558 -6.987430 -6.973827 -6.973517 -1.034372 -0.997087 -0.968787 -0.954570 -0.912167 -0.887686 -0.864814 -0.788147 -0.769028 -0.759633 -0.733704 -0.703097 -0.689698 -0.658243 -0.639793 -0.621951 -0.592286 -0.588701 -0.556783 -0.548248 -0.528977 -0.514140 -0.479645 -0.475304 -0.465364 -0.459942 -0.452540 -0.440533 -0.431410 -0.427344 -0.422749 -0.415846 -0.409961 -0.402285 -0.391884 -0.385592 -0.383247 -0.376744 -0.367926 -0.364928 -0.359885 -0.354906 -0.353900 -0.344500 -0.341392 -0.332131 -0.325530 -0.316908 -0.293832 -0.270929 -0.268356 -0.258388 -0.255018 -0.252207 -0.249510 -0.248407 -0.245392 -0.226015 -0.185503 -0.087887 -0.069169 -0.048355 -0.043053 -0.026359 0.021397 0.037393 0.046060 0.053898 0.064872 0.068450 0.072986 0.076809 0.079505 0.086311 0.097606 0.104493 0.117704 0.124873 0.126414 0.131600 0.134339 0.143922 0.145122 0.148503 0.155279 0.163291 0.165163 0.170931 0.176360 0.178297 0.188807 0.198858 0.199877 0.209028 0.218681 0.221207 0.224400 0.230963 0.243335 0.251155 0.253517 0.258385 0.262868 0.270835 0.280044 0.286510 0.293501 0.299818 0.305540 0.320089 0.320935 0.326121 0.332570 0.342891 0.345496 0.361011 0.366865 0.376098 0.382155 0.385394 0.390631 0.405092 0.409798 0.421738 0.431031 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97399 1.01226 1.08218 0.92800 1.78270 1.80229 1.80238 0.22929 0.22779 0.22781 0.66390 0.91287 0.91323 0.58156 0.96227 0.98560 0.74383 1.22403 0.97408 1.01216 1.08263 0.92959 1.79175 1.79926 1.79632 0.22858 0.22795 0.22825 0.77894 0.87441 0.83661 0.75646 0.91618 0.85410 1.13253 0.85916 0.97349 0.86640 1.06918 1.27501 1.03025 0.28182 0.42813 0.33679 1.13252 0.85919 0.97252 0.85799 1.13545 1.12497 1.12079 0.33941 0.31493 0.40827 1.13238 0.85936 0.95553 0.88921 1.01580 1.21140 1.21532 0.23736 0.44705 0.44836 1.13255 0.85916 0.97839 0.85254 1.27564 1.05714 1.04068 0.44411 0.32197 0.26786 1.15916 0.83108 0.80933 0.76578 0.92760 0.91376 1.22678 0.06610 0.05481 0.43409 1.15917 0.83106 0.82411 0.70344 0.99782 0.97899 1.11605 0.14092 0.05374 0.34365 1.15920 0.83105 0.83165 0.73190 0.99730 1.01037 1.10912 0.11206 0.22607 0.38746 1.17426 0.81416 0.74998 0.35577 0.88259 0.86054 0.86461 -0.03729 -0.07416 0.13937 1.17431 0.81421 0.73274 0.66288 0.78056 0.97054 0.88772 0.05050 0.17833 0.12855 1.17427 0.81427 0.72528 0.61330 0.84835 0.92802 0.89259 0.05761 0.18280 0.12476 1.17429 0.81418 0.75181 0.47575 0.88517 0.88202 0.84969 0.05973 0.11649 0.21724 1.17431 0.81418 0.73206 0.65606 0.76086 1.00259 0.87762 0.07706 0.21448 0.07223 1.17431 0.81424 0.73189 0.61683 0.90384 0.79802 0.93782 0.13745 0.01408 0.18518 1.17452 0.81398 0.78994 0.24381 0.82390 0.88344 0.78633 0.07515 0.15485 0.14294 1.17442 0.81441 0.78895 0.13712 0.84792 0.85418 0.81230 0.09294 0.13744 0.16559 1.17422 0.81422 0.72569 0.64388 0.88146 0.91199 0.89944 0.09319 0.18759 0.14760 1.17448 0.81409 0.73644 0.76205 0.69568 0.96660 0.91783 0.10279 0.27832 0.13378 1.17445 0.81406 0.72877 0.81560 0.80719 0.91221 0.86552 0.15584 0.19310 0.16665 1.17471 0.81395 0.81069 0.24176 0.80544 0.79274 0.81421 0.07821 0.16049 0.12739 0.50648 0.23043 0.51384 0.27081 0.51127 0.25425 0.51052 0.24122 0.51546 0.21747 0.50416 0.18174 0.51380 0.22823 0.50994 0.25307 0.50909 0.26496 0.50606 0.22418 0.50512 0.24828 0.48111 0.15385 0.51119 0.22475 0.51054 0.21613 0.50965 0.21384 0.50675 0.20662 0.47194 0.14655 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 37 38 Cl Cl O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.055995 -0.055118 -0.252756 -0.266043 -0.411765 -0.230006 -0.188507 -0.148962 -0.396176 0.270177 -0.380343 -0.361241 -0.226371 -0.381467 -0.313651 0.111151 0.174717 -0.479280 -0.582060 -0.633388 0.180397 0.263082 0.215358 0.234476 0.248255 0.267074 0.314101 0.257978 0.236986 0.225950 0.269759 0.246599 0.365034 0.264068 0.273330 0.276506 0.286626 0.381504 0.00000 2.30867865e+00 1.34447021e+00 6.63818952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8681 3.4173 1.6873 6.9971 -159.7975 -149.6429 -138.7523 7.0596 7.7975 -1.1864 -10.3999 -0.2453 10.6453 7.0596 7.7975 -1.1864 530.8686 -96.3308 -88.1517 80.8948 -11.5547 -59.4885 80.0857 -28.9408 -43.6055 26.9588 -10718.4847 -3493.1439 -785.9452 1068.7198 198.0112 857.5960 50.4074 161.1820 24.6868 -2512.7784 -2082.0962 -659.2095 -8.8233 65.1017 137.4576 0 -1851.4603216 8.396E-9 2.121E-5 -7.7320838,-0.1824115,7.9144953,5.2486415,5.7972856,-0.8820663 C01 [X(C12H17Cl2N3O4)] 2.3086786 1.3444702 0.663819 @ 0.000032126 0.000009152 0.000008410 -0.000002430 -0.000002675 -0.000002423 0.000019132 -0.000028481 0.000025969 0.000001271 -0.000008189 -0.000011792 0.000030610 -0.000007212 0.000026412 -0.000019373 0.000038899 -0.000043212 -0.000001171 0.000012957 0.000030301 -0.000014110 0.000018965 0.000011010 -0.000023808 0.000045456 0.000024797 -0.000030778 0.000010133 0.000020842 0.000005533 0.000004606 -0.000018494 0.000006815 0.000004287 0.000000034 0.000016666 -0.000005832 -0.000031912 0.000066312 0.000006935 -0.000047218 0.000014338 -0.000063005 0.000002694 -0.000001996 -0.000005525 -0.000086769 0.000008318 -0.000020884 0.000021017 -0.000038432 -0.000041666 0.000034289 -0.000073098 0.000003289 0.000010881 -0.000010400 0.000019002 -0.000006132 0.000014257 -0.000036270 -0.000009042 -0.000005788 -0.000002367 -0.000003787 0.000001382 -0.000003476 0.000007247 0.000001223 -0.000002041 0.000002799 -0.000001829 0.000003471 -0.000002127 -0.000015152 0.000009571 0.000010137 -0.000020969 0.000006299 0.000018127 0.000003095 0.000000221 0.000020515 0.000000328 0.000002875 0.000004627 0.000003531 -0.000001385 0.000004925 0.000006983 0.000008915 -0.000008968 0.000002679 0.000010617 -0.000006896 0.000001372 -0.000009341 0.000001732 0.000010056 0.000004820 -0.000007362 0.000008836 0.000009526 0.000002787 0.000001371 0.000001594 0.000004429 0.000003101 0.000001601 0.000004422 -0.000000001 0.000005162 -0.000012268 321.0520999999998 AuxInfo=1/0/N:12,18,19,20,11,14,15,13,10,21,16,17,1,2,9,7,8,5,6,3,4/E:(3,4)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1/rA:38ClClO1O1OO1NNNC3CCC3CCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s11;s8s10;s7;s7;s3s9s10;s4s8s9;s12;s1s14;s2s15;s5s6s18;s11;s11;s12;s12;s13;s14;s14;s15;s15;s18;s18;s9;s19;s19;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000253424 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H17Cl2N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.0520999999998 0 1 AuxInfo=1/0/N:12,18,19,20,11,14,15,13,10,21,16,17,1,2,9,7,8,5,6,3,4/E:(3,4)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1/rA:38ClClO1O1OO1NNNC3CCC3CCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s11;s8s10;s7;s7;s3s9s10;s4s8s9;s12;s1s14;s2s15;s5s6s18;s11;s11;s12;s12;s13;s14;s14;s15;s15;s18;s18;s9;s19;s19;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26993.inp" -scrdir="/scratch/" chk=000253424-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 000253424 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 35 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000303 0.000064 0.093779 0.027874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.930821e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1915.8994114232 260 596 260 88 88 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 38 38 38 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 0 0 321.0520999999998 AuxInfo=1/0/N:12,18,19,20,11,14,15,13,10,21,16,17,1,2,9,7,8,5,6,3,4/E:(3,4)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1/rA:38ClClO1O1OO1NNNC3CCC3CCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s11;s8s10;s7;s7;s3s9s10;s4s8s9;s12;s1s14;s2s15;s5s6s18;s11;s11;s12;s12;s13;s14;s14;s15;s15;s18;s18;s9;s19;s19;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.548854 0.000000 4.882428 6.197494 0.000000 8.303704 9.091308 4.661454 0.000000 12.649085 11.016888 10.005424 6.796972 0.000000 11.289136 9.234919 8.545683 6.294680 2.322058 0.000000 4.167941 3.611012 2.937979 5.596600 8.995235 7.354406 0.000000 6.925528 6.987486 4.125621 2.357881 6.227919 5.287381 3.761468 0.000000 6.310611 7.343472 2.321541 2.346646 8.214901 7.123895 3.736853 2.348293 0.000000 4.888262 4.966355 2.460116 4.185536 8.169993 6.720911 1.414820 2.462108 2.433541 0.000000 8.111210 7.823132 5.605832 2.816729 4.945568 4.399680 4.955212 1.483067 3.717290 3.800930 0.000000 9.106421 8.128142 6.289900 3.619806 3.758928 2.902801 5.480765 2.512661 4.543394 4.483770 1.543410 0.000000 5.868539 5.587278 3.656972 3.626145 6.914156 5.648781 2.464072 1.400549 2.705167 1.389246 2.498897 3.254528 0.000000 2.800742 3.431881 2.976238 6.497645 10.429799 8.838126 1.489078 4.899010 4.406357 2.501962 6.168887 6.865260 3.691630 0.000000 4.968022 2.861196 4.352148 6.376503 8.520159 6.769389 1.477956 4.241932 4.860385 2.463992 5.102236 5.360246 2.869867 2.562105 0.000000 5.172358 6.073225 1.266390 3.687693 8.827758 7.462992 2.500985 2.864569 1.418723 1.485243 4.345938 5.085206 2.460262 3.052114 3.797400 0.000000 7.182202 7.836956 3.659303 1.263832 6.973388 6.131606 4.334059 1.406824 1.406294 2.922093 2.475355 3.388631 2.455673 5.260573 5.148859 2.551906 0.000000 10.386102 9.257890 7.803596 4.666100 2.405298 2.478910 6.884430 3.867930 5.962882 5.938889 2.541893 1.540784 4.635364 8.261384 6.613307 6.582316 4.697949 0.000000 1.890132 3.671703 3.979186 6.882823 10.779818 9.414728 2.505635 5.226230 5.014581 3.214978 6.353839 7.280307 4.070652 1.539626 3.259897 3.873306 5.694419 8.545784 0.000000 5.230405 1.896295 5.163895 7.771838 9.591017 7.666575 2.530834 5.715963 6.109791 3.784045 6.567710 6.661364 4.367567 3.054320 1.531304 4.910955 6.543356 7.874474 3.887979 0.000000 11.386993 9.723464 8.702451 5.862957 1.401130 1.250118 7.640092 5.047467 7.027857 6.847674 3.894782 2.540156 5.634638 9.089904 7.174539 7.540674 5.865764 1.517885 9.513918 8.244696 0.000000 8.692107 8.809452 6.021320 2.349179 5.082146 4.950401 5.799191 2.086288 3.887235 4.534479 1.103243 2.186592 3.351208 6.910541 6.102129 4.800935 2.505572 2.792762 7.030804 7.586267 4.245732 0.000000 7.889341 7.518317 6.086630 3.737285 5.125688 4.711726 5.009338 2.109889 4.400954 4.030472 1.106938 2.195744 2.664546 6.159697 4.987335 4.825884 3.291014 2.801612 6.116700 6.462174 4.157229 1.793581 0.000000 8.757261 7.295390 6.172454 4.361902 4.061516 2.629686 4.945777 2.780721 4.774355 4.182569 2.192316 1.105650 3.029130 6.395986 4.590918 5.013075 3.852360 2.174695 6.891936 5.785265 2.698065 3.105457 2.556049 0.000000 9.459388 8.601566 6.095304 3.246464 4.032163 3.071154 5.726645 2.744239 4.293180 4.652103 2.173345 1.104937 3.627551 7.101243 5.766791 4.974543 3.195122 2.178545 7.688099 7.006070 2.861852 2.520820 3.099571 1.774287 0.000000 6.092538 5.217374 4.603841 4.457612 6.567473 5.300125 2.747897 2.101825 3.792887 2.171604 2.613344 3.201154 1.091874 4.013633 2.595071 3.474638 3.395430 4.388117 4.214741 4.092248 5.306327 3.619863 2.397949 2.756500 3.845324 0.000000 2.955643 4.433248 2.160500 6.237047 10.818060 9.255498 2.108860 5.004804 3.982680 2.664463 6.398010 7.144305 4.001680 1.100661 3.441038 2.624717 5.063931 8.602423 2.183394 3.943897 9.478441 7.018957 6.536762 6.792173 7.238171 4.571228 0.000000 2.971674 2.750743 3.720449 7.474570 11.050489 9.319559 2.125641 5.820990 5.357496 3.390887 7.046530 7.599210 4.550027 1.101301 2.733510 3.959799 6.229429 8.984913 2.169024 2.620346 9.689255 7.853945 7.020887 7.012225 7.827536 4.746171 1.779898 0.000000 5.994733 3.768363 4.564359 5.958105 7.582848 5.732374 2.082327 3.830265 4.706486 2.553440 4.544080 4.532917 2.613916 3.442962 1.110152 3.853428 4.802371 5.781505 4.240399 2.132242 6.216376 5.588816 4.550676 3.674515 4.891622 2.296705 4.148223 3.676345 0.000000 4.954644 2.863615 5.069262 6.631015 8.405273 6.841096 2.181064 4.359308 5.329424 2.947695 5.016054 5.398493 3.006212 3.033479 1.115022 4.391214 5.436390 6.494702 3.192622 2.163217 7.128972 6.020908 4.661369 4.655291 5.995855 2.407521 4.020216 3.287480 1.783214 0.000000 10.961833 10.178612 8.183672 4.473353 2.523642 3.250929 7.594298 4.229083 6.150086 6.517254 2.871718 2.204537 5.234129 8.920072 7.479998 6.971696 4.797000 1.105003 9.170985 8.797904 2.143976 2.678357 3.256606 3.102912 2.505574 5.141245 9.163959 9.714039 6.684573 7.379097 0.000000 10.247780 9.091815 8.179757 5.219710 2.738290 3.072060 6.981666 4.141207 6.404861 6.125128 2.733387 2.197015 4.755390 8.305892 6.605463 6.927778 5.149296 1.109906 8.409533 7.881907 2.125647 3.045276 2.534454 2.604496 3.103052 4.308394 8.747586 9.029491 5.874970 6.301158 1.768018 0.000000 6.769461 8.148129 2.490310 2.533087 8.867343 7.846612 4.559991 3.267461 1.025363 3.356794 4.526856 5.311088 3.730438 5.048094 5.768589 2.077038 2.063134 6.680800 5.684545 6.932428 7.731601 4.515638 5.276731 5.630764 4.915747 4.817867 4.436016 5.966719 5.634486 6.291678 6.746953 7.194980 0.000000 2.428412 4.630396 3.838864 6.157794 10.378502 9.202375 2.806882 4.643234 4.459710 3.010329 5.744888 6.842826 3.680399 2.206744 3.701474 3.548486 5.041602 8.067987 1.100782 4.643016 9.164633 6.303569 5.496342 6.608631 7.265072 3.925054 2.551574 3.102160 4.522612 3.535837 8.595136 7.913814 5.120546 0.000000 2.423932 3.030810 4.911054 7.464346 10.677444 9.315874 2.848744 5.573038 5.766016 3.714182 6.523071 7.374438 4.327898 2.212818 3.081153 4.660822 6.265900 8.534886 1.100209 3.584304 9.437595 7.286656 6.131382 6.888169 7.906674 4.187841 3.114784 2.519630 4.125038 2.712723 9.241564 8.286897 6.532121 1.817325 0.000000 6.275176 2.409243 6.060903 8.267337 9.272486 7.274192 3.433575 6.152120 6.805818 4.524536 6.814371 6.688314 4.869830 4.134163 2.175944 5.713111 7.086816 7.777987 4.902583 1.099749 7.960372 7.882381 6.683825 5.706843 7.063957 4.433888 5.010394 3.712415 2.337081 2.611302 8.770041 7.772029 7.659806 5.606649 4.483935 0.000000 5.260544 2.445206 4.782027 7.888448 10.146302 8.135463 2.661162 6.040843 6.045996 3.921504 7.040544 7.108596 4.753758 2.978674 2.199871 4.769938 6.668025 8.419226 4.132029 1.099764 8.768647 8.011253 7.082349 6.273948 7.296666 4.707425 3.640397 2.357278 2.672698 3.080656 9.296256 8.547549 6.755972 4.937957 4.072784 1.807823 0.000000 13.312072 11.401769 10.631193 7.610509 0.995997 2.401455 9.548968 6.999940 8.937175 8.805497 5.790926 4.492483 7.599646 11.009961 8.983198 9.488100 7.751625 3.275386 11.430807 9.941853 1.970807 5.997366 5.982066 4.634503 4.683322 7.221852 11.422051 11.562143 8.000155 8.907004 3.476618 3.612978 9.587189 11.097919 11.295980 9.528384 10.479614 0.000000 C12H17Cl2N3O4 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 0 0 321.0520999999998 AuxInfo=1/0/N:12,18,19,20,11,14,15,13,10,21,16,17,1,2,9,7,8,5,6,3,4/E:(3,4)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1/rA:38ClClO1O1OO1NNNC3CCC3CCC3C3CCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s11;s8s10;s7;s7;s3s9s10;s4s8s9;s12;s1s14;s2s15;s5s6s18;s11;s11;s12;s12;s13;s14;s14;s15;s15;s18;s18;s9;s19;s19;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3371715 0.1056176 0.0870189 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= 14196 NPrTT= 70615 LenC2= 11532 LenP2D= 35500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.56D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1850.99890367770 -1851.08269998241 -0.083796304707 -1851.18164694698 -0.098946964573 -1850.37704606833 0.804600878646 -1851.40899118893 -1.031945120600 -1851.44480208735 -0.035810898414 -1851.45556611949 -0.010764032142 -1851.46010827188 -0.004542152396 -1851.46022983725 -0.000121565361 -1851.46024535927 -0.000015522019 -1851.46037953372 -0.000134174455 -1851.46037955946 -0.000000025741 -1851.46037970726 -0.000000147802 -1851.46037993112 -0.000000223856 -1851.46038000757 -0.000000076453 -1851.46038001102 -0.000000003452 -1851.46038001139 -0.000000000366 -1851.46038001139 -0.000000000003 -1851.46038001141 -0.000000000018 -1851.46038001 19 1.844613159207e+03 -8.193984894579e+03 2.582011943938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 Requested convergence on RMS density matrix=1.00D-08 within 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540452. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.60D+02 1.54D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.76D+02 2.49D+00. 114 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 6.99D-01 8.11D-02. 114 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 4.98D-04 1.62D-03. 88 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 9.22D-08 2.16D-05. 12 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 5.59D-12 4.21D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.26D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.280 -10.415 176.548 13.499 3.651 130.494 473.418 -29.355 298.030 73.331 14.485 251.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3357S 2018-02-12T16:28:51.000+01:00 -100.70295 -100.68305 -18.82761 -18.78564 -18.75895 -18.75696 -14.08281 -14.06430 -14.04458 -10.05754 -10.05376 -10.03229 -9.97904 -9.97622 -9.97532 -9.97020 -9.96577 -9.95359 -9.94158 -9.93879 -9.92788 -9.18166 -9.16164 -7.00738 -6.99387 -6.99357 -6.98744 -6.97384 -6.97353 -1.03437 -0.99709 -0.96878 -0.95457 -0.91217 -0.88768 -0.86481 -0.78815 -0.76904 -0.75963 -0.73370 -0.70310 -0.68970 -0.65825 -0.63979 -0.62195 -0.59229 -0.58870 -0.55678 -0.54825 -0.52898 -0.51414 -0.47964 -0.47530 -0.46536 -0.45994 -0.45254 -0.44054 -0.43141 -0.42735 -0.42275 -0.41585 -0.40996 -0.40228 -0.39189 -0.38559 -0.38325 -0.37674 -0.36793 -0.36493 -0.35988 -0.35491 -0.35390 -0.34450 -0.34139 -0.33213 -0.32553 -0.31691 -0.29383 -0.27094 -0.26837 -0.25839 -0.25502 -0.25220 -0.24952 -0.24841 -0.24540 -0.22601 -0.18550 -0.08789 -0.06916 -0.04836 -0.04305 -0.02637 0.02140 0.03738 0.04606 0.05390 0.06487 0.06845 0.07298 0.07681 0.07950 0.08631 0.09760 0.10449 0.11771 0.12486 0.12641 0.13160 0.13434 0.14391 0.14512 0.14850 0.15527 0.16329 0.16514 0.17092 0.17636 0.17828 0.18879 0.19885 0.19988 0.20899 0.21867 0.22120 0.22437 0.23092 0.24334 0.25115 0.25351 0.25837 0.26287 0.27079 0.28000 0.28650 0.29350 0.29978 0.30556 0.32007 0.32093 0.32610 0.33255 0.34289 0.34551 0.36101 0.36686 0.37610 0.38216 0.38539 0.39064 0.40509 0.40980 0.42173 0.43100 0.44244 0.45399 0.46464 0.46527 0.46975 0.47974 0.49676 0.49766 0.50780 0.53009 0.53847 0.54105 0.57473 0.59709 0.60141 0.60661 0.62069 0.63304 0.63881 0.65450 0.68058 0.69606 0.70793 0.71149 0.71830 0.73567 0.74120 0.74706 0.76374 0.76872 0.78012 0.78821 0.79374 0.80513 0.81900 0.82441 0.83910 0.84093 0.85052 0.86485 0.87807 0.88705 0.89908 0.90383 0.91207 0.92323 0.95361 0.96448 0.96963 0.99347 0.99720 1.00113 1.02203 1.05204 1.06489 1.07116 1.08718 1.10765 1.12173 1.13935 1.14481 1.15742 1.16267 1.18245 1.20914 1.25167 1.26643 1.31273 1.35625 1.38827 1.42723 1.47265 1.54524 1.57273 1.66108 1.67247 1.70750 5.89259 5.90162 5.91114 5.91545 5.92273 5.93915 8.66320 8.67711 22.30720 22.37367 22.38630 22.47532 22.49528 22.50852 22.53870 22.58763 22.58926 22.61762 22.63656 22.67270 31.44127 31.47026 31.55778 41.43394 41.50533 41.53471 41.55077 217.53622 217.55171 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 37 38 Cl Cl O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.055937 -0.055117 -0.252752 -0.266051 -0.411797 -0.230066 -0.188444 -0.148899 -0.396125 0.270224 -0.380303 -0.361310 -0.226548 -0.381673 -0.313398 0.111083 0.174674 -0.479388 -0.582063 -0.633401 0.180565 0.263079 0.215371 0.234505 0.248277 0.267076 0.314115 0.258045 0.236925 0.225865 0.269763 0.246619 0.365047 0.264097 0.273312 0.276511 0.286619 0.381500 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 Cl Cl O O O O N N N C C C C C C C C C C C C -0.055937 -0.055117 -0.252752 -0.266051 -0.030297 -0.230066 -0.188444 -0.148899 -0.031079 0.270224 0.098147 0.121472 0.040529 0.190486 0.149392 0.111083 0.174674 0.036994 -0.044654 -0.070271 0.180565 0.00000 2.09882588e+00 1.59673785e+00 7.89202535e-01 2.65280106e+02 -1.04148306e+01 1.76548069e+02 1.34994801e+01 3.65102195e+00 1.30493658e+02 -0.0032 -0.0030 -0.0015 1.7235 3.0674 7.7936 12.7442 19.3744 20.7301 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 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|A|A|A|A|A|A 12.6302 19.3729 20.6623 36.9281 41.4037 53.2134 64.5390 80.8456 87.6866 95.2887 98.7599 121.7418 136.9362 158.8254 180.8175 210.8593 226.0463 243.4412 285.2407 305.9696 329.1020 345.3501 364.4970 383.9482 394.6276 413.8774 457.4757 474.2346 503.6701 534.3399 556.4991 588.9248 611.1423 636.4654 647.8348 667.3760 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