Gaussian 09 GINC-KIMIK2028 CBGUSER 000258233 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 285.6436999999998 0 1 AuxInfo=1/0/N:17,16,20,18,15,13,21,6,7,8,9,19,14,12,10,11,1,5,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:37ClO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s2s4;s1s10;s10;s11;s12;s13;s15s16;s14;s5s14;s18;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14097.inp" -scrdir="/scratch/" chk=000258233.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 000258233 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 35 16 14 14 14 12 12 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 1 1 1 1 1 34.9688527 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 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 3 0 2 2 2 0 0 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 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 (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 R39 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 12 11 6 7 10 8 9 11 19 21 8 22 23 9 24 25 26 27 28 29 12 13 14 15 16 30 18 19 17 31 17 32 33 20 34 35 21 36 37 1.7217 1.2204 1.4974 1.5016 1.444 1.4853 1.4911 1.4077 1.356 1.3596 1.5459 1.1108 1.1127 1.5416 1.1123 1.1117 1.1172 1.1094 1.1157 1.1142 1.4115 1.4073 1.496 1.3957 1.3967 1.0881 1.4006 1.4088 1.3978 1.091 1.398 1.09 1.0887 1.397 1.0918 1.0984 1.4048 1.0878 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 19 3 3 3 8 8 22 3 3 3 9 9 24 4 4 4 6 6 26 4 4 4 7 7 28 3 3 12 2 2 4 1 1 10 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 5 5 14 18 18 21 5 5 20 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 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 20 20 20 21 21 21 7 10 10 9 11 11 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 12 13 13 4 14 14 10 15 15 16 30 30 18 19 19 17 31 31 17 32 32 16 33 33 20 34 34 14 35 35 21 36 36 20 37 37 111.064 114.6063 112.865 112.3292 122.8395 117.9817 118.2398 108.1478 113.3067 108.3856 110.115 109.3397 107.4813 108.7264 109.1226 112.3421 109.3681 110.3403 106.8919 111.1688 107.5501 111.2944 109.6348 109.984 107.0837 111.439 109.5732 107.6751 110.055 110.278 107.7195 117.7495 124.01 118.1533 120.4131 122.2524 117.1315 120.3798 118.135 121.4827 120.4362 120.2391 119.3236 119.7287 121.2084 118.9563 119.4692 120.0967 120.4328 120.5659 119.5926 119.8408 119.8905 119.8691 120.2404 119.0189 120.2594 120.7191 122.3004 116.4411 121.2581 118.7509 120.7441 120.5021 122.717 115.8884 121.3941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 21 21 19 19 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 13 13 3 3 12 12 2 2 4 4 1 1 10 10 10 10 30 30 11 11 19 19 11 11 18 18 12 12 31 31 13 13 32 32 14 14 34 34 18 18 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 19 19 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 8 22 23 8 22 23 9 24 25 9 24 25 12 13 12 13 6 26 27 6 26 27 7 28 29 7 28 29 2 14 2 14 14 35 20 37 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 1 15 1 15 16 30 16 30 18 19 18 19 17 31 17 31 17 32 17 32 20 34 20 34 5 35 5 35 16 33 16 33 15 33 15 33 21 36 21 36 5 37 5 37 61.2809 -61.0813 179.718 -169.3468 68.291 -50.9096 -60.5821 -179.8019 61.8389 169.1275 49.9077 -68.4514 150.5575 -25.9767 -80.9697 102.4962 54.8734 -65.1532 177.8489 -95.4453 144.5281 27.5302 -53.9825 -176.0304 67.0764 97.9107 -24.1373 -141.0305 158.364 -26.6982 9.6078 -175.4545 0.6958 -179.1065 0.198 179.9495 -57.489 61.2932 178.7855 66.8061 -174.4117 -56.9194 -175.3165 -56.5343 60.958 55.6625 177.4317 -63.864 174.7286 -63.5022 55.2021 -67.9619 53.8072 172.5116 2.5405 -176.8665 179.2823 -0.1248 176.204 -4.1737 -0.3171 179.3051 -60.8188 115.3893 124.3436 -59.4482 -179.0466 0.5289 0.3733 179.9488 0.512 -179.7866 -179.1137 0.5877 177.7 -1.7065 1.4064 -178.0002 -177.7473 2.0457 -1.5104 178.2825 -0.1797 179.7407 -179.7538 0.1666 -0.2591 179.8208 -179.9597 0.1202 -0.5712 -179.9555 178.8325 -0.5518 -0.2525 -179.9906 179.1333 -0.6047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11311 LenP2D= 36054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.78D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00464 0.00563 0.00778 0.01013 0.01340 0.01530 0.01634 0.01777 0.01956 0.02022 0.02038 0.02071 0.02085 0.02095 0.02100 0.02106 0.02114 0.02121 0.02129 0.02132 0.02147 0.02211 0.02643 0.02820 0.03154 0.03898 0.04451 0.04674 0.04720 0.05375 0.05654 0.06000 0.06147 0.07973 0.08551 0.08808 0.08904 0.09035 0.09087 0.10024 0.12659 0.15523 0.15788 0.15908 0.15994 0.16000 0.16001 0.16010 0.16016 0.16066 0.17036 0.19959 0.20937 0.21798 0.22021 0.22309 0.22712 0.23166 0.23433 0.23501 0.24588 0.25573 0.26544 0.26991 0.28004 0.29011 0.30588 0.31702 0.31943 0.31951 0.32132 0.32215 0.32244 0.32393 0.32486 0.32547 0.32810 0.33175 0.33469 0.33856 0.34005 0.34612 0.34706 0.34833 0.34978 0.35071 0.35116 0.37162 0.39140 0.39903 0.41923 0.42749 0.43742 0.44192 0.44737 0.45408 0.45817 0.46039 0.46752 0.48081 0.51003 0.52324 0.54067 0.88141 RFO step: Lambda=-6.08016075D-07. 1 2 3 0.00161860 0.00000172 0.00000000 0.00000103 0.00000083 0.00000083 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 R39 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 D91 D92 D93 D94 D95 D96 D97 D98 3.46547 2.41060 2.78691 2.81108 2.68086 2.79287 2.80144 2.63349 2.58013 2.58189 2.92766 2.11119 2.08630 2.90812 2.07855 2.10555 2.09304 2.07932 2.08146 2.09129 2.69741 2.69832 2.85173 2.65552 2.66426 2.06895 2.68012 2.68392 2.67227 2.06786 2.66907 2.07006 2.06810 2.66385 2.06856 2.07214 2.67469 2.06797 2.07089 1.95226 2.07428 2.08290 1.98283 2.20471 2.07617 2.04786 1.91844 1.95594 1.90788 1.89810 1.89249 1.88976 1.92260 1.91651 1.91884 1.90832 1.90852 1.88867 1.93423 1.90862 1.92244 1.89507 1.90359 1.89934 1.93267 1.87959 1.89759 1.92999 1.90597 1.91766 2.13384 2.12250 2.02622 2.12694 2.08386 2.07172 2.10107 2.04018 2.14043 2.12708 2.07319 2.08268 2.06944 2.15180 2.05467 2.09071 2.08442 2.10763 2.10078 2.08536 2.09688 2.08056 2.09151 2.11104 2.08099 2.07812 2.12389 2.16005 2.01503 2.10770 2.07183 2.11423 2.09707 2.14987 2.02136 2.11189 1.01675 -1.09606 3.09201 -2.72773 1.44264 -0.65248 -1.01984 -3.12252 1.08457 2.72796 0.62529 -1.45081 2.71328 -0.38863 -1.07648 2.10480 0.93387 -1.15467 3.04199 -1.99298 2.20167 0.11514 -0.93377 -3.04590 1.16025 2.01032 -0.10181 -2.17885 2.82753 -0.35338 -0.08901 3.01327 0.00279 -3.10807 0.02781 -3.12604 -0.95510 1.14154 -3.07435 1.19211 -2.99443 -0.92714 -3.03978 -0.94314 1.12416 0.95068 3.03270 -1.13832 3.05828 -1.14288 0.96928 -1.15993 0.92209 3.03426 -0.05608 -3.13695 3.04789 -0.03299 3.11443 -0.05097 0.01021 3.12798 -0.67924 2.32995 2.50067 -0.77333 -3.05503 0.05544 0.02784 3.13831 0.01744 3.13923 -3.10021 0.02158 3.06305 -0.05789 0.04645 -3.07449 -3.04999 0.05931 -0.03975 3.06954 0.00134 3.13048 -3.10871 0.02044 -0.02336 3.13082 3.13817 0.00917 -0.01899 3.13323 3.10139 -0.02958 -0.01973 3.13474 3.11135 -0.01737 0.00007 0.00000 0.00002 0.00001 0.00003 0.00006 0.00006 -0.00014 -0.00008 0.00000 -0.00003 -0.00004 0.00005 0.00000 0.00005 -0.00003 0.00002 0.00003 0.00003 0.00001 -0.00015 0.00010 -0.00010 -0.00006 -0.00005 -0.00003 -0.00015 0.00004 0.00003 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00005 -0.00001 0.00000 0.00006 0.00006 -0.00012 -0.00005 -0.00001 0.00007 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00014 0.00023 -0.00009 0.00000 -0.00011 0.00011 -0.00010 -0.00003 0.00014 -0.00001 0.00003 -0.00003 0.00005 -0.00009 0.00004 -0.00006 0.00005 0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00003 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00002 0.00005 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00017 0.00007 0.00011 -0.00002 -0.00003 -0.00014 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00004 0.00008 -0.00007 -0.00003 -0.00001 -0.00005 -0.00008 0.00001 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00015 0.00021 -0.00028 -0.00001 0.00004 0.00007 -0.00001 0.00015 0.00006 0.00005 -0.00006 -0.00013 -0.00007 0.00008 -0.00003 0.00004 -0.00009 -0.00002 0.00001 0.00006 -0.00012 0.00003 -0.00002 0.00007 -0.00002 -0.00008 -0.00001 0.00005 0.00000 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0.00020 0.00037 -0.00016 0.00004 -0.00019 0.00001 0.00022 0.00001 0.00016 -0.00004 0.00001 0.00003 -0.00010 -0.00009 0.00015 0.00003 0.00013 0.00001 0.00040 0.00016 -0.00012 0.00014 0.00006 0.00012 0.00012 -0.00028 -0.00009 0.00004 -0.00012 -0.00005 0.00011 0.00000 0.00003 -0.00006 0.00007 0.00002 0.00003 0.00001 -0.00011 0.00008 -0.00020 -0.00011 -0.00006 -0.00002 -0.00026 0.00011 0.00007 -0.00006 -0.00008 -0.00001 -0.00003 0.00005 -0.00004 -0.00002 -0.00009 -0.00002 0.00000 -0.00008 -0.00049 -0.00057 -0.00024 0.00006 0.00036 -0.00003 -0.00023 0.00024 -0.00014 0.00005 0.00013 -0.00006 -0.00019 -0.00020 0.00025 0.00000 0.00001 0.00015 0.00002 -0.00007 0.00007 0.00025 -0.00026 -0.00002 -0.00003 0.00015 -0.00011 -0.00006 0.00015 -0.00010 0.00006 0.00020 -0.00027 0.00014 -0.00044 0.00029 -0.00002 -0.00030 0.00035 0.00003 0.00006 -0.00009 0.00037 -0.00051 0.00013 -0.00017 0.00017 0.00001 0.00012 -0.00011 -0.00001 -0.00007 0.00000 0.00006 -0.00010 0.00027 -0.00017 -0.00005 0.00005 -0.00001 0.00007 -0.00001 -0.00006 0.00000 -0.00002 0.00002 0.00048 0.00041 0.00042 -0.00146 -0.00153 -0.00151 -0.00042 -0.00017 -0.00038 0.00149 0.00175 0.00154 0.00156 0.00183 -0.00035 -0.00008 0.00027 -0.00001 0.00001 -0.00076 -0.00104 -0.00102 -0.00017 -0.00017 -0.00008 0.00074 0.00074 0.00084 0.00128 0.00127 0.00027 0.00026 -0.00029 -0.00015 -0.00024 -0.00040 -0.00045 -0.00035 -0.00037 -0.00025 -0.00016 -0.00018 -0.00023 -0.00014 -0.00016 0.00026 0.00039 0.00033 -0.00012 0.00001 -0.00005 0.00007 0.00020 0.00013 0.00035 -0.00010 0.00010 -0.00034 -0.00011 0.00008 0.00014 0.00033 -0.00186 -0.00202 -0.00186 -0.00203 -0.00025 -0.00006 0.00019 0.00038 0.00022 0.00024 0.00003 0.00005 -0.00044 -0.00050 -0.00023 -0.00029 0.00067 0.00052 0.00052 0.00037 0.00019 0.00001 0.00000 -0.00019 -0.00039 -0.00020 -0.00040 -0.00021 -0.00025 -0.00016 -0.00018 -0.00009 0.00051 0.00068 0.00042 0.00059 0.00041 0.00016 0.00004 0.00022 0.00017 0.00010 0.00009 -0.00042 -0.00011 0.00003 -0.00010 -0.00007 0.00012 -0.00001 0.00006 -0.00008 0.00007 0.00005 0.00006 0.00001 -0.00015 0.00016 -0.00027 -0.00015 -0.00007 -0.00007 -0.00034 0.00012 0.00007 -0.00008 -0.00013 -0.00002 -0.00003 0.00005 -0.00006 -0.00002 -0.00011 -0.00002 0.00000 0.00006 -0.00027 -0.00085 -0.00024 0.00011 0.00044 -0.00004 -0.00007 0.00031 -0.00009 -0.00001 0.00000 -0.00014 -0.00012 -0.00023 0.00029 -0.00009 -0.00001 0.00016 0.00008 -0.00019 0.00009 0.00024 -0.00018 -0.00004 -0.00011 0.00014 -0.00006 -0.00005 0.00022 -0.00012 -0.00011 0.00049 -0.00037 0.00009 -0.00048 0.00039 -0.00011 -0.00033 0.00046 0.00005 0.00011 -0.00016 0.00048 -0.00069 0.00019 -0.00020 0.00021 -0.00001 0.00015 -0.00011 -0.00003 -0.00009 0.00001 0.00008 -0.00015 0.00036 -0.00021 -0.00007 0.00009 -0.00003 0.00010 -0.00002 -0.00008 0.00000 -0.00003 0.00003 -0.00016 -0.00030 -0.00026 -0.00208 -0.00221 -0.00218 -0.00005 0.00028 0.00005 0.00166 0.00198 0.00175 0.00171 0.00155 -0.00002 -0.00017 0.00039 0.00017 0.00027 -0.00130 -0.00152 -0.00142 -0.00052 -0.00047 -0.00036 0.00100 0.00105 0.00116 0.00192 0.00222 0.00023 0.00052 -0.00034 -0.00035 -0.00037 -0.00042 -0.00005 -0.00008 -0.00009 0.00028 0.00024 0.00023 0.00011 0.00007 0.00006 0.00037 0.00043 0.00038 -0.00004 0.00002 -0.00003 0.00010 0.00016 0.00011 0.00021 -0.00023 0.00037 -0.00006 0.00006 0.00004 -0.00009 -0.00011 -0.00169 -0.00190 -0.00199 -0.00220 -0.00033 -0.00011 0.00009 0.00031 0.00020 0.00027 0.00022 0.00029 -0.00067 -0.00062 -0.00040 -0.00036 0.00091 0.00092 0.00072 0.00074 0.00003 0.00005 -0.00020 -0.00018 -0.00017 -0.00019 -0.00024 -0.00026 -0.00024 -0.00013 -0.00028 -0.00017 0.00066 0.00071 0.00055 0.00060 3.46588 2.41076 2.78695 2.81130 2.68103 2.79296 2.80153 2.63307 2.58002 2.58192 2.92756 2.11112 2.08643 2.90811 2.07861 2.10547 2.09311 2.07937 2.08152 2.09130 2.69725 2.69849 2.85146 2.65537 2.66419 2.06888 2.67978 2.68404 2.67234 2.06777 2.66894 2.07004 2.06807 2.66389 2.06850 2.07212 2.67458 2.06795 2.07089 1.95232 2.07401 2.08205 1.98258 2.20481 2.07660 2.04782 1.91836 1.95625 1.90779 1.89808 1.89249 1.88963 1.92249 1.91628 1.91913 1.90823 1.90850 1.88883 1.93431 1.90843 1.92254 1.89531 1.90341 1.89930 1.93256 1.87973 1.89753 1.92993 1.90619 1.91754 2.13373 2.12299 2.02584 2.12704 2.08338 2.07212 2.10097 2.03985 2.14089 2.12712 2.07330 2.08252 2.06992 2.15111 2.05486 2.09051 2.08464 2.10762 2.10092 2.08524 2.09685 2.08048 2.09152 2.11112 2.08084 2.07848 2.12368 2.15998 2.01513 2.10767 2.07193 2.11422 2.09699 2.14987 2.02133 2.11192 1.01659 -1.09636 3.09175 -2.72981 1.44042 -0.65466 -1.01989 -3.12223 1.08462 2.72962 0.62727 -1.44906 2.71498 -0.38708 -1.07650 2.10463 0.93426 -1.15450 3.04226 -1.99428 2.20015 0.11372 -0.93429 -3.04637 1.15989 2.01132 -0.10076 -2.17769 2.82945 -0.35116 -0.08878 3.01379 0.00244 -3.10843 0.02744 -3.12645 -0.95514 1.14146 -3.07444 1.19239 -2.99419 -0.92691 -3.03967 -0.94307 1.12422 0.95105 3.03314 -1.13793 3.05824 -1.14286 0.96925 -1.15983 0.92225 3.03436 -0.05587 -3.13718 3.04826 -0.03305 3.11449 -0.05093 0.01011 3.12787 -0.68093 2.32804 2.49868 -0.77553 -3.05536 0.05533 0.02793 3.13862 0.01765 3.13950 -3.09999 0.02187 3.06238 -0.05852 0.04605 -3.07485 -3.04908 0.06023 -0.03903 3.07028 0.00137 3.13053 -3.10890 0.02026 -0.02353 3.13063 3.13793 0.00891 -0.01923 3.13310 3.10111 -0.02975 -0.01907 3.13544 3.11190 -0.01677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000042 0.007701 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.800727e-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 R39 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 12 11 6 7 10 8 9 11 19 21 8 22 23 9 24 25 26 27 28 29 12 13 14 15 16 30 18 19 17 31 17 32 33 20 34 35 21 36 37 1.8338 1.2756 1.4748 1.4876 1.4186 1.4779 1.4825 1.3936 1.3653 1.3663 1.5492 1.1172 1.104 1.5389 1.0999 1.1142 1.1076 1.1003 1.1015 1.1067 1.4274 1.4279 1.5091 1.4052 1.4099 1.0948 1.4183 1.4203 1.4141 1.0943 1.4124 1.0954 1.0944 1.4096 1.0946 1.0965 1.4154 1.0943 1.0959 -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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 6 6 7 8 8 9 19 3 3 3 8 8 22 3 3 3 9 9 24 4 4 4 6 6 26 4 4 4 7 7 28 3 3 12 2 2 4 1 1 10 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 5 5 14 18 18 21 5 5 20 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 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 20 20 20 21 21 21 7 10 10 9 11 11 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 12 13 13 4 14 14 10 15 15 16 30 30 18 19 19 17 31 31 17 32 32 16 33 33 20 34 34 14 35 35 21 36 36 20 37 37 111.856 118.8474 119.3412 113.6076 126.3204 118.9555 117.3337 109.9184 112.067 109.3135 108.7528 108.4315 108.2754 110.1571 109.8081 109.9416 109.3386 109.3499 108.2128 110.8234 109.356 110.1479 108.5797 109.0676 108.8239 110.7339 107.6927 108.724 110.5803 109.2041 109.8738 122.2598 121.6103 116.0937 121.8649 119.3963 118.701 120.3826 116.8936 122.6377 121.8725 118.785 119.3287 118.57 123.2892 117.7241 119.7888 119.4286 120.7582 120.3656 119.4821 120.1425 119.2075 119.8349 120.9537 119.2317 119.0675 121.6898 123.7616 115.4527 120.762 118.7071 121.1366 120.1535 123.1785 115.8153 121.0025 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 21 21 19 19 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 13 13 3 3 12 12 2 2 4 4 1 1 10 10 10 10 30 30 11 11 19 19 11 11 18 18 12 12 31 31 13 13 32 32 14 14 34 34 18 18 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 19 19 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 8 22 23 8 22 23 9 24 25 9 24 25 12 13 12 13 6 26 27 6 26 27 7 28 29 7 28 29 2 14 2 14 14 35 20 37 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 1 15 1 15 16 30 16 30 18 19 18 19 17 31 17 31 17 32 17 32 20 34 20 34 5 35 5 35 16 33 16 33 15 33 15 33 21 36 21 36 5 37 5 58.2558 -62.7996 177.1592 -156.2876 82.657 -37.3842 -58.4325 -178.9069 62.1414 156.3007 35.8263 -83.1254 155.4592 -22.2671 -61.6776 120.5961 53.507 -66.1575 174.2933 -114.1893 126.1462 6.597 -53.501 -174.5171 66.4774 115.1828 -5.8333 -124.8387 162.0054 -20.2469 -5.1001 172.6476 0.1597 -178.0794 1.5934 -179.1087 -54.723 65.4056 -176.1472 68.3032 -171.5683 -53.121 -174.1665 -54.0379 64.4093 54.47 173.761 -65.2209 175.2265 -65.4824 55.5357 -66.459 52.8321 173.8502 -3.2129 -179.7342 174.6311 -1.8903 178.4439 -2.9206 0.5848 179.2202 -38.9175 133.4962 143.2781 -44.3083 -175.0403 3.1765 1.595 179.8118 0.9995 179.8645 -177.6288 1.2363 175.4997 -3.3171 2.6614 -176.1554 -174.7514 3.3983 -2.2777 175.872 0.0768 179.3635 -178.1159 1.1709 -1.3386 179.3829 179.8039 0.5254 -1.0879 179.5208 177.6967 -1.6946 -1.1303 179.6071 178.2672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 0.74381 1.22405 0.97439 1.00963 1.08854 0.91876 1.80390 1.78515 1.79997 0.22671 0.22820 0.22764 0.94388 0.70570 0.88694 0.93959 0.57404 0.90908 1.13243 0.85925 0.97015 0.84507 1.24762 1.09766 1.06714 0.41588 0.33736 0.24601 1.15939 0.83077 0.82545 0.81909 0.90586 1.01159 1.09568 0.06990 0.16457 0.29154 1.15930 0.83099 0.82831 0.70724 0.99226 1.02744 1.02899 0.17747 0.21502 0.16593 1.15977 0.83033 0.89218 0.73285 0.94714 0.90651 1.06909 0.17068 -0.00080 0.28567 1.17434 0.81416 0.73209 0.64194 0.83571 0.86303 0.92948 0.07730 0.12533 0.18804 1.17434 0.81413 0.73129 0.64483 0.90929 0.87310 0.84334 0.13380 0.13855 0.13403 1.17431 0.81413 0.72824 0.67470 0.91096 0.86712 0.85615 0.10892 0.14141 0.13053 1.17430 0.81421 0.72997 0.65053 0.81941 0.86621 0.95046 0.06807 0.13167 0.20015 1.17436 0.81393 0.76208 0.28886 0.84982 0.91209 0.82115 -0.17774 -0.13274 0.14850 1.17444 0.81394 0.78912 0.25686 0.85701 0.83513 0.83687 0.11478 0.14323 0.07367 1.17435 0.81383 0.74689 0.67168 0.96575 0.79810 0.84006 0.10010 0.02088 0.22471 1.17433 0.81405 0.75158 0.51924 0.94419 0.90774 0.78915 0.08189 0.10755 0.23507 1.17431 0.81388 0.75826 0.41224 0.86020 0.87939 0.88839 0.03698 -0.05394 -0.05689 1.17436 0.81405 0.75366 0.50696 0.92289 0.91701 0.78894 0.07424 0.05834 0.21123 1.17437 0.81411 0.75386 0.52436 0.91710 0.92755 0.77994 -0.03307 0.15691 0.23164 1.17437 0.81415 0.75472 0.52301 0.94256 0.90027 0.78286 0.11455 0.01658 0.21263 1.17439 0.81401 0.75900 0.52306 0.84894 0.87351 0.89514 0.15527 0.07327 0.19902 1.17439 0.81402 0.76204 0.54650 0.82311 0.88949 0.88053 0.16210 0.21019 0.19674 1.17438 0.81413 0.75796 0.49556 0.84504 0.89636 0.88533 0.06634 0.17705 0.06904 1.17443 0.81418 0.76954 0.49867 0.86778 0.85287 0.86351 0.18740 0.13045 0.17320 0.51396 0.29658 0.50974 0.25180 0.50891 0.25009 0.51193 0.25638 0.50731 0.26200 0.50993 0.25160 0.50105 0.24662 0.50831 0.25480 0.51886 0.24206 0.51397 0.23075 0.51822 0.25046 0.51798 0.24459 0.51453 0.21925 0.51398 0.21921 0.51609 0.24544 0.51529 0.23859 -2.5318 -3.8383 -0.3089 4.6084 -134.6057 -122.1856 -137.1295 -6.1259 0.5651 7.5719 -3.2988 9.1213 -5.8226 -6.1259 0.5651 7.5719 -33.5587 -53.8077 2.9733 43.1630 -87.3541 -41.1396 19.0372 -21.8978 -5.7378 21.8903 -9258.0157 -1554.7760 -693.1781 199.0069 -105.4974 289.1991 -12.1733 36.4345 -20.0526 -1704.8606 -1906.8985 -384.2990 83.0585 58.7886 74.2515 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 0 285.6436999999998 AuxInfo=1/0/N:17,16,20,18,15,13,21,6,7,8,9,19,14,12,10,11,1,5,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:37ClO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s2s4;s1s10;s10;s11;s12;s13;s15s16;s14;s5s14;s18;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745547 0.000000 3.136481 4.769597 0.000000 5.138962 2.333725 2.873956 0.000000 9.260296 4.758527 6.792575 4.436102 0.000000 4.526099 4.512458 1.474769 2.492453 5.645488 0.000000 3.273916 3.802739 1.487561 2.486214 6.856415 2.453810 0.000000 5.085359 3.701798 2.476264 1.477922 4.349499 1.549248 2.906306 0.000000 3.996937 2.794897 2.481692 1.482458 5.857367 2.911888 1.538910 2.477249 0.000000 2.836962 6.098129 1.418648 4.291331 8.077960 2.491259 2.508696 3.768304 3.774726 0.000000 6.405452 1.275635 4.117668 1.393581 3.843878 3.582712 3.514590 2.562446 2.477923 5.507418 0.000000 1.833848 6.958433 2.492340 5.219625 9.197009 3.785048 3.180921 4.848011 4.382385 1.427406 6.486102 0.000000 4.133374 6.908242 2.484937 5.160032 8.500831 2.919999 3.626593 4.426879 4.920123 1.427892 6.254288 2.422666 0.000000 7.631570 2.407142 5.109526 2.497852 2.456964 4.194142 4.813416 3.028943 3.857888 6.468747 1.509073 7.575307 7.018268 0.000000 2.769300 8.299171 3.786426 6.590826 10.472553 4.946461 4.504796 6.134333 5.773958 2.485113 7.840292 1.405238 2.815366 8.895862 0.000000 4.630895 8.264598 3.779910 6.544852 9.859763 4.312447 4.837476 5.801136 6.198025 2.480441 7.652578 2.801482 1.409864 8.425603 2.437999 0.000000 4.099758 8.888605 4.296444 7.168571 10.778933 5.165861 5.200596 6.544543 6.564900 2.877916 8.360028 2.439023 2.448651 9.279922 1.414104 1.412409 0.000000 8.771796 2.923716 6.105692 3.694106 2.841789 5.133631 5.740771 4.220574 4.955739 7.395251 2.517110 8.579277 7.782508 1.418260 9.850871 9.165390 10.120011 0.000000 7.976419 3.599562 5.583488 3.094454 1.365347 4.565420 5.547270 3.178949 4.496789 6.922236 2.578221 7.989430 7.476212 1.420270 9.303805 8.862128 9.700679 2.429570 0.000000 9.982389 4.280999 7.246533 4.887649 2.446746 6.124711 7.035626 5.169666 6.238960 8.506170 3.810480 9.737835 8.785855 2.439508 10.985489 10.148609 11.177960 1.409646 2.768117 0.000000 10.153645 5.002390 7.500560 5.142172 1.366277 6.301777 7.473869 5.176997 6.573517 8.766267 4.288300 9.969771 9.070200 2.782199 11.223790 10.427072 11.438044 2.430456 2.333239 1.415383 0.000000 5.289660 4.359087 2.158946 2.805388 5.674265 1.117195 2.768635 2.182008 3.351764 2.989679 3.538970 4.378074 3.077395 4.057587 5.438317 4.452629 5.475003 4.718485 4.673528 5.716817 6.094712 0.000000 4.834765 5.535591 2.114430 3.429031 5.956120 1.104025 3.405127 2.168088 3.894555 2.635274 4.513515 3.895333 2.721602 4.899367 4.875385 3.983584 4.917433 5.829229 5.029615 6.653305 6.666328 1.800153 0.000000 2.574525 4.526710 2.128752 3.429632 7.854107 3.403176 1.099922 3.895949 2.167748 2.656178 4.424567 2.813093 3.907904 5.801778 4.066172 4.899682 4.969155 6.733524 6.520842 8.057062 8.504480 3.771186 4.227792 0.000000 4.192690 3.575013 2.141237 2.789661 6.935940 2.733250 1.114211 3.322666 2.178525 2.980582 3.461978 3.819147 3.763881 4.723183 4.999973 4.967870 5.490648 5.403403 5.680048 6.729692 7.356948 2.576913 3.744974 1.793704 0.000000 4.792016 4.403307 2.755911 2.120399 4.650021 2.172649 3.336359 1.107591 2.781527 3.924934 3.296691 4.783399 4.720543 3.729689 6.060500 6.002878 6.591106 5.042589 3.530393 5.894235 5.684601 3.087421 2.444526 4.140598 4.023893 0.000000 6.156917 3.937719 3.419793 2.124913 3.498142 2.173633 3.883852 1.100331 3.422032 4.615278 2.686708 5.796327 5.029395 2.564560 7.018563 6.391157 7.280799 3.640912 2.516740 4.376453 4.273479 2.454263 2.516960 4.922967 4.104086 1.795536 0.000000 4.621010 2.282242 3.438534 2.098425 6.165541 3.882123 2.184751 3.401158 1.101459 4.644482 2.500324 5.154052 5.774778 3.995698 6.507126 7.018803 7.339351 4.932100 4.818169 6.278429 6.759842 4.123091 4.918196 2.549091 2.475257 3.775590 4.209342 0.000000 3.544294 3.617549 2.766540 2.115577 6.148387 3.341766 2.171019 2.775303 1.106660 3.939379 3.218326 4.290912 5.219383 4.457924 5.683250 6.417608 6.622125 5.698723 4.804201 6.894983 7.040051 4.049098 4.132575 2.466131 3.089419 2.621427 3.782080 1.807392 0.000000 5.010527 6.621354 2.710636 4.949281 7.891721 2.589280 3.832025 4.126339 5.002979 2.177865 5.900448 3.419857 1.094840 6.486312 3.909891 2.167611 3.434667 7.125764 6.963444 8.044454 8.354144 2.444983 2.334810 4.366843 3.769417 4.600284 4.520628 5.847575 5.449722 0.000000 2.856004 9.008962 4.655328 7.350361 11.318892 5.899472 5.218461 6.978180 6.400595 3.464573 8.614145 2.164063 3.909328 9.734413 1.094263 3.436960 2.186283 10.735676 10.120263 11.899017 12.120034 6.447853 5.853752 4.604729 5.781027 6.808437 7.913098 7.065460 6.188716 5.003972 0.000000 5.725821 8.955200 4.653047 7.285083 10.304586 4.943601 5.726964 6.462598 7.078256 3.463855 8.314108 3.896856 2.169757 8.966003 3.434433 1.095429 2.179155 9.598342 9.399553 10.498173 10.788070 4.924185 4.507259 5.876034 5.729192 6.732530 6.913743 7.893689 7.367009 2.485339 4.350112 0.000000 4.943351 9.962482 5.390810 8.262909 11.830196 6.232531 6.266466 7.621295 7.641599 3.972282 9.449186 3.429579 3.445180 10.359944 2.176520 2.186933 1.094394 11.178250 10.772551 12.221116 12.480808 6.508208 5.925982 5.976026 6.524764 7.646045 8.333737 8.394164 7.677379 4.343347 2.518281 2.525408 0.000000 8.815117 2.690401 6.181311 3.941575 3.935570 5.352482 5.637278 4.659458 4.994149 7.418213 2.697852 8.585591 7.785588 2.172142 9.827364 9.139865 10.082528 1.094636 3.422373 2.192378 3.437896 4.787041 6.156100 6.574354 5.118348 5.583083 4.246244 4.808205 5.874030 7.138486 10.707227 9.562737 11.125379 0.000000 7.372412 3.912345 5.255582 2.910004 2.086478 4.364271 5.311593 2.850807 4.179890 6.580612 2.828208 7.529202 7.254976 2.193775 8.851438 8.613565 9.343140 3.434838 1.096529 3.863223 3.305538 4.732833 4.755676 6.211077 5.657865 2.862872 2.407382 4.628644 4.243175 6.869824 9.604841 9.225873 10.411180 4.344505 0.000000 10.894782 4.997031 8.101240 5.834763 3.424225 6.977289 7.850270 6.144516 7.136001 9.316293 4.700136 10.579419 9.508814 3.441849 11.794445 10.842572 11.920850 2.186310 3.861655 1.094324 2.181036 6.448542 7.504401 8.863817 7.429986 6.925657 5.348661 7.103178 7.859916 8.711189 12.730226 11.125275 12.944569 2.550689 4.955991 0.000000 11.165795 6.077713 8.494942 6.208287 2.090854 7.243242 8.536254 6.147234 7.649063 9.726926 5.383531 10.948419 9.962273 3.877401 12.177634 11.291963 12.341471 3.434084 3.307583 2.191365 1.095869 7.029382 7.513163 9.574864 8.418767 6.597039 5.188722 7.850265 8.081731 9.204726 13.086749 11.596608 13.367208 4.364222 4.171179 2.529599 0.000000 0.7062435 0.1189883 0.1105783 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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11157 LenP2D= 35392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.25D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1317.27513404147 -1317.19695977875 0.078174262718 -1317.43192096580 -0.234961187046 -1317.49864802356 -0.066727057758 -1317.58835894325 -0.089710919689 -1317.59387721637 -0.005518273124 -1317.59489422374 -0.001017007372 -1317.59508546046 -0.000191236713 -1317.59510186317 -0.000016402717 -1317.59497976272 0.000122100455 -1317.59497911903 0.000000643691 -1317.59498046088 -0.000001341850 -1317.59498076333 -0.000000302456 -1317.59498085395 -0.000000090618 -1317.59498085653 -0.000000002582 -1317.59498085686 -0.000000000331 -1317.59498085689 -0.000000000032 -1317.59498085690 -0.000000000008 -1317.59498086 18 1.312721375780e+03 -6.513682756616e+03 2.170999749704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 Requested convergence on RMS density matrix=1.00D-08 within 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.96067543e-01 -1.51010142e+00 -1.21531892e-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 17 8 7 7 7 6 6 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 1 1 1 1 1 0.003056221 0.043956892 0.016174350 0.010287754 0.030881869 -0.066179802 0.003242882 -0.015162360 -0.012893336 -0.005592428 -0.010330560 -0.001680067 0.007753832 0.002112301 0.008738894 -0.005533953 0.007070879 0.009020256 -0.001792031 0.008363996 0.006370006 0.003209450 0.002138119 0.009513484 0.004860359 0.012375170 -0.000275952 0.010649638 0.009130040 0.008715896 -0.014117774 -0.016049950 0.056858268 -0.005702183 -0.027961004 -0.012211617 0.005674531 -0.001875931 0.000042633 -0.007374282 0.005825305 0.001925371 -0.007348739 0.003215090 -0.000014422 -0.001740415 -0.011195052 -0.003685633 -0.009129209 -0.005209068 -0.001714327 -0.003027939 -0.002544390 -0.008122514 0.000388560 0.000497896 0.003989626 0.004890590 -0.007046717 -0.002688144 0.004777467 -0.002511136 0.004319513 0.002506287 0.000041619 -0.003746631 0.001205061 0.003296188 -0.003242706 0.004193850 -0.003177285 0.002856793 0.001647626 -0.003246662 0.000467147 -0.001035195 -0.004746031 -0.005344316 -0.002589904 0.003859166 -0.003957784 -0.000041512 -0.007574991 0.005893558 -0.000889925 -0.004649321 -0.003514139 0.004134321 -0.001786245 -0.000086253 -0.001354522 0.001887062 0.000903588 -0.000353032 -0.003590130 -0.001344766 -0.003973870 -0.001478351 -0.000223053 -0.001405966 0.000478632 -0.001738913 -0.000089887 -0.001223026 -0.001027469 0.001497774 -0.003942347 -0.001818215 -0.000883435 0.000170334 -0.000279324 0.066179802 0.011580758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1317.61179564150 -1317.61184511511 -0.000049473610 -1317.61184485618 0.000000258927 -1317.61184536809 -0.000000511904 -1317.61184549573 -0.000000127642 -1317.61184553299 -0.000000037258 -1317.61184553452 -0.000000001530 -1317.61184553455 -0.000000000035 -1317.61184553457 -0.000000000020 -1317.61184553 9 1.312090132337e+03 -6.457955356098e+03 2.143479418963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 Requested convergence on RMS density matrix=1.00D-08 within 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= 31375 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 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 -100.707295 -18.737838 -14.043280 -14.025749 -14.011692 -10.009005 -9.968854 -9.964236 -9.952292 -9.951113 -9.949185 -9.948460 -9.939448 -9.938650 -9.935913 -9.935227 -9.929260 -9.923353 -9.918987 -9.918648 -9.916247 -9.186301 -7.011939 -6.998500 -6.997993 -0.952129 -0.890056 -0.876623 -0.856007 -0.803361 -0.762853 -0.749602 -0.720556 -0.713376 -0.700256 -0.675899 -0.651158 -0.613711 -0.601108 -0.584009 -0.571669 -0.553864 -0.542802 -0.509534 -0.497014 -0.473619 -0.463127 -0.447606 -0.446142 -0.440726 -0.434230 -0.425980 -0.420978 -0.407632 -0.404324 -0.396116 -0.388388 -0.375919 -0.369000 -0.366012 -0.358550 -0.349986 -0.347904 -0.344374 -0.337492 -0.333545 -0.326697 -0.322229 -0.320101 -0.292183 -0.271203 -0.270822 -0.256653 -0.252678 -0.228907 -0.220644 -0.215333 -0.203375 -0.182115 -0.083421 -0.070391 -0.051535 -0.045936 -0.021320 -0.014540 0.061344 0.069078 0.075272 0.078046 0.079334 0.094397 0.096135 0.104479 0.113228 0.120421 0.122048 0.126643 0.129080 0.130895 0.136574 0.137267 0.147058 0.150878 0.155481 0.159112 0.170473 0.179320 0.181062 0.188763 0.192272 0.200151 0.206958 0.210595 0.221252 0.226835 0.238349 0.240811 0.248671 0.251611 0.258696 0.264361 0.272309 0.277064 0.282512 0.286663 0.299295 0.307781 0.319713 0.322647 0.326303 0.331560 0.341541 0.347200 0.347689 0.353580 0.355807 0.356381 0.363391 0.373749 0.377987 0.381276 0.384395 0.387718 0.391784 0.399858 0.404701 0.408603 0.412523 0.420372 0.424099 0.437486 0.443009 0.453262 0.459170 0.467407 0.469209 0.478292 0.487764 0.507831 0.513486 0.527453 0.533757 0.550286 0.563225 0.577869 0.581067 0.601283 0.603080 0.608083 0.612848 0.628368 0.640119 0.651184 0.658296 0.675523 0.683165 0.694956 0.709080 0.736344 0.742189 0.749041 0.787898 0.794997 0.817248 0.834443 0.857349 0.862836 0.880374 0.881393 0.901747 0.910167 0.916460 0.920500 0.933809 0.944502 0.959571 0.972944 0.990975 1.004040 1.014114 1.025034 1.041388 1.057545 1.076868 1.101351 1.114554 1.133112 1.140676 1.146138 1.166209 1.177305 1.188352 1.199679 1.233321 1.247358 1.283250 1.291508 1.302243 1.355464 1.441159 1.461747 1.479886 1.522156 1.560781 1.688539 5.886949 5.909569 5.943635 8.831673 22.275841 22.302187 22.468325 22.501288 22.527307 22.549369 22.560047 22.564068 22.583633 22.609651 22.633767 22.640724 22.657398 22.663992 22.710736 22.763012 31.490140 31.512837 31.563975 41.556476 217.735760 137.016875 29.117653 22.046451 22.047279 22.046501 15.956970 15.955776 15.956297 15.957112 15.954371 15.955853 15.957451 15.953455 15.957426 15.956972 15.954711 15.955107 15.954910 15.955352 15.955057 15.956087 21.398149 20.479345 20.497190 20.497533 2.380862 1.820782 1.838556 2.034849 2.034848 2.188624 1.735245 1.514535 1.650894 1.662939 1.919358 1.801058 1.495718 1.665533 1.556107 1.598282 1.564037 1.536814 1.361444 1.234704 1.272610 1.367726 1.481152 1.356855 1.254525 1.221030 1.421209 1.319673 1.359437 1.304108 1.400844 1.569247 1.247199 1.430347 1.193992 1.678434 1.257508 1.511127 1.361097 1.544148 1.298628 1.524524 1.521732 1.558928 1.764873 2.283884 1.410457 1.336907 1.322074 1.568308 2.017707 1.976170 2.179806 1.693728 1.679989 1.584104 1.497133 1.573642 2.601375 2.053179 1.723913 1.288264 1.514869 1.552685 1.633430 1.282251 1.480545 1.381017 1.296602 1.335193 1.249823 1.280810 1.280426 1.331523 1.333020 1.260072 1.650053 1.462316 1.521070 1.429223 1.525637 1.308096 1.414593 1.152904 1.388568 1.782828 1.197780 1.520558 1.277349 1.349656 1.377141 1.456434 1.333802 1.309004 1.954149 1.899267 1.445437 1.504706 1.424385 1.521821 1.672372 1.523255 1.613977 1.846057 1.460684 1.603086 1.988025 1.625883 2.001257 1.714350 1.658691 2.056779 1.716667 1.764132 1.909130 1.936207 1.973726 2.010007 2.165919 2.001470 1.945974 2.243241 2.032491 2.217234 2.242087 1.730065 1.862923 2.301815 2.055407 2.316763 2.281912 2.327903 2.172379 2.176933 1.991571 2.216390 2.489775 2.438476 2.185356 2.263797 2.445324 2.857227 1.974099 3.287786 2.169229 2.131719 2.324106 2.132596 2.052321 2.677890 2.624438 2.600025 2.359359 2.443019 2.644860 2.471148 2.857998 2.667510 2.453990 2.729591 2.560067 2.694111 2.785525 2.879849 2.773953 2.608687 2.873424 2.956016 2.948115 2.828835 2.953466 2.838463 2.968872 2.988064 2.985573 3.044135 2.783649 2.885525 2.916072 2.822369 2.681314 2.749330 2.725049 2.747230 3.020726 2.814310 2.839621 2.699015 3.058162 2.810506 2.743117 3.051995 2.736104 2.919921 3.505990 3.166741 3.596094 3.096762 4.313543 5.146177 16.516818 16.580685 16.512095 34.872053 57.408508 57.409286 57.409450 57.407597 57.408450 57.400636 57.409852 57.406565 57.399971 57.378980 57.391788 57.393007 57.393590 57.394047 57.385491 57.381919 80.072341 80.069858 80.070166 105.844533 561.953850 1.312090132337D+03 PT4101.600S 2018-02-22T08:24:02.000+01:00 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 Cl O N N N C C 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 H H H H H 0.010016 -0.218583 -0.173850 -0.132943 0.006585 -0.381417 -0.396702 -0.406464 -0.404967 0.539681 0.104961 -0.356349 -0.324780 0.287179 -0.221672 -0.246762 -0.235691 -0.315623 -0.459111 -0.181183 -0.332022 0.189461 0.238452 0.241001 0.231688 0.230696 0.238469 0.252326 0.236889 0.239083 0.255273 0.231324 0.237425 0.266218 0.266812 0.238467 0.246116 0.00000 -10.00901 -9.96885 -9.96424 -9.95229 -9.95111 -9.94918 -9.94846 -9.93945 -9.93865 -9.93591 -9.93523 -9.92926 -9.92335 -9.91899 -9.91865 -9.91625 -9.18630 -7.01194 -6.99850 -6.99799 -0.95213 -0.89006 -0.87662 -0.85601 -0.80336 -0.76285 -0.74960 -0.72056 -0.71338 -0.70026 -0.67590 -0.65116 -0.61371 -0.60111 -0.58401 -0.57167 -0.55386 -0.54280 -0.50953 -0.49701 -0.47362 -0.46313 -0.44761 -0.44614 -0.44073 -0.43423 -0.42598 -0.42098 -0.40763 -0.40432 -0.39612 -0.38839 -0.37592 -0.36900 -0.36601 -0.35855 -0.34999 -0.34790 -0.34437 -0.33749 -0.33354 -0.32670 -0.32223 -0.32010 -0.29218 -0.27120 -0.27082 -0.25665 -0.25268 -0.22891 -0.22064 -0.21533 -0.20338 -0.18211 -0.08342 -0.07039 -0.05154 -0.04594 -0.02132 -0.01454 0.06134 0.06908 0.07527 0.07805 0.07933 0.09440 0.09614 0.10448 0.11323 0.12042 0.12205 0.12664 0.12908 0.13090 0.13657 0.13727 0.14706 0.15088 0.15548 0.15911 0.17047 0.17932 0.18106 0.18876 0.19227 0.20015 0.20696 0.21059 0.22125 0.22684 0.23835 0.24081 0.24867 0.25161 0.25870 0.26436 0.27231 0.27706 0.28251 0.28666 0.29929 0.30778 0.31971 0.32265 0.32630 0.33156 0.34154 0.34720 0.34769 0.35358 0.35581 0.35638 0.36339 0.37375 0.37799 0.38128 0.38440 0.38772 0.39178 0.39986 0.40470 0.40860 0.41252 0.42037 0.42410 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0.12037 -0.23964 -1.13594 -0.33677 1.50049 -1.40782 -0.62125 0.64566 0.11615 -0.31936 0.06216 -0.67542 -0.28106 -0.17613 -0.04839 0.49203 0.38579 -0.00007 -0.95080 0.27320 -0.26897 0.51265 -0.31931 0.01350 0.27800 -0.17598 -0.37239 0.59847 -0.37674 0.02299 0.04241 0.13246 0.05456 -0.11978 0.05316 0.23251 0.16776 -0.40580 2.30970 -0.66038 0.14360 0.38588 -0.31623 -0.96064 1.13854 1.49875 0.17177 2.23367 0.90233 0.65454 0.46401 1.11017 -0.29978 0.18555 -1.80943 0.11562 0.27941 -0.13508 -0.00778 -0.00624 0.00387 0.00255 -0.02106 -0.11824 -0.06923 -0.00575 -0.00747 -0.07092 -0.00609 0.00675 -0.02400 -0.02197 0.06277 -0.00909 0.00534 0.00674 -0.02079 -0.00150 0.05341 -0.09385 0.00817 -0.01289 0.00042 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 0.74383 1.22402 0.97467 1.01014 1.08718 0.92919 1.80270 1.78350 1.80131 0.22720 0.22890 0.22793 0.92360 0.67730 0.89923 0.95082 0.60801 0.95925 1.13253 0.85919 0.97166 0.87210 1.27857 1.07405 1.02023 0.44197 0.34810 0.27755 1.15917 0.83106 0.81076 0.75852 0.91556 1.02867 1.12691 0.05866 0.16935 0.31171 1.15922 0.83108 0.82104 0.69717 0.98258 1.02122 1.06770 0.13907 0.19691 0.22398 1.15981 0.83029 0.89365 0.75124 0.89906 0.85398 1.15548 0.04235 0.13771 0.28207 1.17431 0.81417 0.73094 0.65038 0.84217 0.86033 0.93617 0.07005 0.12469 0.19816 1.17431 0.81415 0.73196 0.64396 0.91201 0.87521 0.84929 0.12073 0.14447 0.13535 1.17429 0.81413 0.73028 0.66534 0.90959 0.86482 0.86866 0.09231 0.13186 0.14164 1.17428 0.81419 0.73230 0.63577 0.83434 0.85759 0.95776 0.05727 0.11674 0.20407 1.17438 0.81403 0.76331 0.29685 0.83984 0.92032 0.81424 -0.13193 -0.20996 0.17836 1.17451 0.81402 0.78719 0.26510 0.85727 0.81886 0.82004 0.09864 0.13618 0.08644 1.17448 0.81387 0.74243 0.70441 0.94402 0.74055 0.84997 0.08433 -0.00383 0.24900 1.17435 0.81409 0.75038 0.53724 0.93355 0.90436 0.78703 0.05212 0.11913 0.26870 1.17436 0.81394 0.75635 0.43827 0.86577 0.82081 0.92009 0.02955 0.11268 -0.18339 1.17439 0.81408 0.75502 0.51910 0.91077 0.93091 0.77208 0.03942 0.07168 0.23187 1.17441 0.81412 0.75419 0.53403 0.91111 0.93727 0.75794 -0.01201 0.12806 0.23896 1.17439 0.81419 0.75343 0.53065 0.93813 0.89749 0.77564 0.13544 -0.01795 0.24263 1.17443 0.81403 0.76081 0.53924 0.84922 0.79094 0.95615 0.07474 0.13082 0.19459 1.17441 0.81403 0.76198 0.54982 0.84422 0.80876 0.93106 0.16427 0.20765 0.18118 1.17440 0.81415 0.75726 0.50985 0.86931 0.81930 0.92481 0.11017 0.19799 0.00290 1.17445 0.81418 0.77101 0.50097 0.86866 0.80415 0.90068 0.17306 0.17830 0.14831 0.51061 0.28984 0.51305 0.24520 0.51153 0.24410 0.51127 0.25806 0.51132 0.26151 0.51340 0.24089 0.50483 0.23691 0.51118 0.24920 0.51709 0.23718 0.51162 0.23453 0.51542 0.25563 0.51476 0.24964 0.51071 0.21332 0.51698 0.21788 0.51295 0.25154 0.51575 0.23738 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 Cl O N N N C C 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 H H H H H -0.058795 -0.275949 -0.170366 -0.139950 -0.005642 -0.401364 -0.401451 -0.392924 -0.384297 0.540570 0.141742 -0.299227 -0.340958 0.251594 -0.219326 -0.238083 -0.244041 -0.284973 -0.437358 -0.180139 -0.333776 0.199555 0.241749 0.244367 0.230672 0.227171 0.245713 0.258253 0.239625 0.245726 0.253856 0.228947 0.235601 0.275970 0.265137 0.235500 0.246870 0.00000 -7.34825627e-01 -1.49617265e+00 -1.43632794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8677 -3.8029 -0.3651 4.2525 -125.7801 -127.2223 -138.2374 -4.9497 -3.5176 6.4811 4.6332 3.1910 -7.8241 -4.9497 -3.5176 6.4811 36.1425 -61.3037 -4.9594 24.0133 -99.3568 -47.0537 21.7991 -20.0609 2.4426 28.6669 -9561.8043 -1469.0105 -699.0554 145.3175 -197.3143 410.8736 57.6827 32.1507 82.1465 -1921.7114 -2087.4420 -382.7382 119.8119 62.4680 88.9957 0 -1317.6118455 7.319E-9 7.497E-5 3.4446431,2.3723955,-5.8170387,-3.6799497,-2.6152217,4.8185304 C01 [X(C16H16Cl1N3O1)] -0.7348256 -1.4961727 -0.1436328 @ 0.000032805 0.000073807 -0.000040236 0.000040083 -0.000032255 -0.000019528 0.000058428 0.000093971 0.000155808 0.000175247 0.000045697 -0.000179002 -0.000058344 0.000047280 -0.000040080 0.000054702 -0.000009450 -0.000089810 -0.000011681 -0.000041823 -0.000106524 -0.000092751 0.000011667 -0.000025235 -0.000099037 -0.000048365 0.000026098 0.000060082 0.000127200 -0.000018910 -0.000080987 -0.000063737 0.000276153 -0.000004178 -0.000321404 -0.000053860 -0.000130018 -0.000096776 0.000002152 0.000104420 -0.000055991 -0.000284683 0.000019132 0.000183182 0.000039919 0.000016972 0.000090275 0.000014030 0.000003450 -0.000091011 -0.000001212 -0.000129177 0.000073155 0.000054331 0.000017897 0.000016265 0.000099752 0.000002976 0.000002412 0.000060716 0.000007599 -0.000010742 -0.000053693 0.000001825 -0.000013538 0.000063362 -0.000006452 -0.000022551 0.000045769 -0.000046111 0.000019770 0.000005279 0.000001235 0.000020037 0.000006722 0.000027788 0.000040141 0.000018006 0.000001688 -0.000033136 0.000015490 -0.000006041 0.000026208 -0.000040779 0.000031573 0.000022051 -0.000014231 -0.000042082 0.000001747 0.000009557 0.000011791 -0.000028174 -0.000021864 0.000008219 0.000004130 0.000042873 0.000015510 0.000008983 0.000006881 0.000023743 -0.000038925 0.000020088 -0.000003586 -0.000001051 -0.000014033 -0.000014422 -0.000019702 0.000023597 0.000007702 0.000020654 0.000017098 285.6436999999998 AuxInfo=1/0/N:17,16,20,18,15,13,21,6,7,8,9,19,14,12,10,11,1,5,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:37ClO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s2s4;s1s10;s10;s11;s12;s13;s15s16;s14;s5s14;s18;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000258233 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.6436999999998 0 1 AuxInfo=1/0/N:17,16,20,18,15,13,21,6,7,8,9,19,14,12,10,11,1,5,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:37ClO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s2s4;s1s10;s10;s11;s12;s13;s15s16;s14;s5s14;s18;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14812.inp" -scrdir="/scratch/" chk=000258233-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 000258233 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 35 16 14 14 14 12 12 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 1 1 1 1 1 34.9688527 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 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 3 0 2 2 2 0 0 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 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 (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| 0.000379 0.000107 0.076540 0.028419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.947929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1684.7739870895 250 580 250 79 79 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 37 37 37 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 0 285.6436999999998 AuxInfo=1/0/N:17,16,20,18,15,13,21,6,7,8,9,19,14,12,10,11,1,5,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:37ClO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s2s4;s1s10;s10;s11;s12;s13;s15s16;s14;s5s14;s18;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745547 0.000000 3.136481 4.769596 0.000000 5.138962 2.333725 2.873955 0.000000 9.260295 4.758526 6.792574 4.436102 0.000000 4.526099 4.512458 1.474770 2.492453 5.645487 0.000000 3.273915 3.802739 1.487560 2.486214 6.856415 2.453810 0.000000 5.085359 3.701798 2.476263 1.477922 4.349499 1.549248 2.906305 0.000000 3.996936 2.794897 2.481691 1.482458 5.857367 2.911888 1.538909 2.477249 0.000000 2.836962 6.098128 1.418649 4.291331 8.077959 2.491259 2.508695 3.768303 3.774725 0.000000 6.405452 1.275635 4.117668 1.393581 3.843877 3.582712 3.514590 2.562445 2.477924 5.507418 0.000000 1.833849 6.958433 2.492340 5.219624 9.197008 3.785047 3.180920 4.848010 4.382384 1.427405 6.486102 0.000000 4.133374 6.908241 2.484937 5.160031 8.500830 2.919999 3.626593 4.426878 4.920122 1.427892 6.254288 2.422665 0.000000 7.631570 2.407142 5.109526 2.497853 2.456964 4.194142 4.813416 3.028944 3.857888 6.468747 1.509073 7.575307 7.018268 0.000000 2.769301 8.299171 3.786427 6.590826 10.472552 4.946462 4.504796 6.134333 5.773957 2.485114 7.840292 1.405239 2.815366 8.895863 0.000000 4.630895 8.264598 3.779910 6.544851 9.859762 4.312447 4.837475 5.801135 6.198024 2.480441 7.652578 2.801482 1.409864 8.425603 2.437999 0.000000 4.099759 8.888605 4.296444 7.168570 10.778932 5.165861 5.200595 6.544542 6.564900 2.877916 8.360028 2.439023 2.448650 9.279922 1.414104 1.412409 0.000000 8.771796 2.923717 6.105692 3.694106 2.841788 5.133631 5.740771 4.220574 4.955739 7.395250 2.517110 8.579276 7.782508 1.418260 9.850871 9.165389 10.120011 0.000000 7.976419 3.599562 5.583488 3.094454 1.365346 4.565420 5.547270 3.178949 4.496789 6.922236 2.578221 7.989429 7.476212 1.420271 9.303805 8.862127 9.700679 2.429570 0.000000 9.982389 4.281000 7.246533 4.887649 2.446745 6.124711 7.035627 5.169667 6.238960 8.506170 3.810480 9.737835 8.785855 2.439508 10.985489 10.148609 11.177960 1.409646 2.768118 0.000000 10.153645 5.002390 7.500559 5.142172 1.366277 6.301776 7.473869 5.176997 6.573517 8.766266 4.288299 9.969770 9.070200 2.782199 11.223789 10.427072 11.438043 2.430456 2.333239 1.415382 0.000000 5.289660 4.359087 2.158946 2.805388 5.674264 1.117195 2.768635 2.182008 3.351764 2.989679 3.538971 4.378073 3.077394 4.057588 5.438316 4.452628 5.475002 4.718486 4.673528 5.716818 6.094712 0.000000 4.834765 5.535591 2.114430 3.429031 5.956120 1.104024 3.405127 2.168088 3.894555 2.635273 4.513515 3.895333 2.721602 4.899368 4.875385 3.983583 4.917432 5.829229 5.029616 6.653305 6.666327 1.800153 0.000000 2.574526 4.526709 2.128751 3.429631 7.854106 3.403176 1.099921 3.895949 2.167747 2.656178 4.424567 2.813094 3.907904 5.801777 4.066172 4.899682 4.969155 6.733523 6.520842 8.057062 8.504479 3.771185 4.227792 0.000000 4.192690 3.575013 2.141237 2.789661 6.935939 2.733250 1.114212 3.322666 2.178525 2.980581 3.461978 3.819147 3.763880 4.723183 4.999973 4.967870 5.490648 5.403403 5.680048 6.729693 7.356948 2.576913 3.744974 1.793704 0.000000 4.792016 4.403307 2.755911 2.120398 4.650020 2.172649 3.336358 1.107591 2.781526 3.924934 3.296690 4.783399 4.720543 3.729689 6.060501 6.002878 6.591106 5.042588 3.530393 5.894235 5.684600 3.087420 2.444527 4.140597 4.023893 0.000000 6.156917 3.937719 3.419793 2.124913 3.498142 2.173633 3.883851 1.100331 3.422032 4.615277 2.686707 5.796326 5.029395 2.564560 7.018563 6.391156 7.280798 3.640912 2.516740 4.376454 4.273479 2.454263 2.516961 4.922967 4.104086 1.795536 0.000000 4.621010 2.282242 3.438534 2.098425 6.165540 3.882123 2.184752 3.401158 1.101459 4.644482 2.500324 5.154052 5.774778 3.995698 6.507126 7.018803 7.339351 4.932100 4.818168 6.278429 6.759841 4.123092 4.918196 2.549091 2.475258 3.775590 4.209341 0.000000 3.544294 3.617550 2.766539 2.115577 6.148387 3.341766 2.171019 2.775303 1.106661 3.939379 3.218327 4.290912 5.219383 4.457924 5.683250 6.417608 6.622124 5.698724 4.804201 6.894984 7.040051 4.049098 4.132575 2.466131 3.089419 2.621427 3.782079 1.807393 0.000000 5.010528 6.621354 2.710637 4.949281 7.891721 2.589280 3.832025 4.126340 5.002980 2.177865 5.900448 3.419856 1.094841 6.486312 3.909891 2.167610 3.434666 7.125764 6.963444 8.044454 8.354144 2.444983 2.334810 4.366843 3.769417 4.600284 4.520628 5.847576 5.449722 0.000000 2.856004 9.008961 4.655328 7.350361 11.318891 5.899472 5.218460 6.978179 6.400595 3.464573 8.614145 2.164063 3.909327 9.734413 1.094262 3.436959 2.186283 10.735676 10.120263 11.899017 12.120033 6.447852 5.853752 4.604730 5.781027 6.808437 7.913098 7.065461 6.188716 5.003972 0.000000 5.725822 8.955200 4.653048 7.285083 10.304586 4.943601 5.726964 6.462598 7.078256 3.463856 8.314108 3.896856 2.169757 8.966004 3.434433 1.095429 2.179155 9.598342 9.399553 10.498174 10.788070 4.924184 4.507259 5.876034 5.729192 6.732530 6.913743 7.893690 7.367009 2.485339 4.350112 0.000000 4.943352 9.962482 5.390811 8.262909 11.830196 6.232531 6.266466 7.621295 7.641599 3.972283 9.449187 3.429579 3.445181 10.359944 2.176521 2.186934 1.094394 11.178251 10.772551 12.221117 12.480808 6.508208 5.925982 5.976027 6.524764 7.646046 8.333737 8.394165 7.677379 4.343347 2.518281 2.525408 0.000000 8.815117 2.690401 6.181311 3.941575 3.935570 5.352482 5.637278 4.659459 4.994150 7.418213 2.697853 8.585591 7.785588 2.172143 9.827365 9.139865 10.082528 1.094637 3.422374 2.192379 3.437896 4.787042 6.156101 6.574353 5.118348 5.583083 4.246245 4.808205 5.874031 7.138487 10.707226 9.562737 11.125379 0.000000 7.372412 3.912345 5.255582 2.910004 2.086478 4.364271 5.311593 2.850807 4.179891 6.580612 2.828207 7.529201 7.254975 2.193775 8.851439 8.613565 9.343140 3.434837 1.096528 3.863222 3.305538 4.732833 4.755677 6.211076 5.657865 2.862872 2.407382 4.628644 4.243176 6.869825 9.604841 9.225873 10.411181 4.344505 0.000000 10.894782 4.997032 8.101240 5.834763 3.424225 6.977289 7.850271 6.144517 7.136001 9.316293 4.700136 10.579419 9.508814 3.441848 11.794446 10.842572 11.920849 2.186310 3.861655 1.094324 2.181036 6.448543 7.504401 8.863816 7.429986 6.925657 5.348661 7.103178 7.859916 8.711189 12.730226 11.125276 12.944569 2.550689 4.955990 0.000000 11.165794 6.077713 8.494941 6.208287 2.090854 7.243242 8.536253 6.147234 7.649063 9.726925 5.383530 10.948418 9.962272 3.877401 12.177634 11.291962 12.341470 3.434084 3.307582 2.191364 1.095869 7.029383 7.513163 9.574864 8.418766 6.597038 5.188722 7.850264 8.081731 9.204726 13.086749 11.596608 13.367208 4.364223 4.171178 2.529600 0.000000 C16H16ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:17,16,20,18,15,13,21,6,7,8,9,19,14,12,10,11,1,5,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1/rA:37ClO1NNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s2s4;s1s10;s10;s11;s12;s13;s15s16;s14;s5s14;s18;s5s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7062435 0.1189883 0.1105783 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= 13203 NPrTT= 66918 LenC2= 11157 LenP2D= 35392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.25D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 235 235 236 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1317.29571913263 -1317.08972817288 0.205990959757 -1317.41707683403 -0.327348661154 -1317.52650214053 -0.109425306500 -1317.59977914274 -0.073277002206 -1317.61020774381 -0.010428601071 -1317.61157576353 -0.001368019726 -1317.61179834521 -0.000222581678 -1317.61183132303 -0.000032977820 -1317.61188169759 -0.000050374556 -1317.61187857643 0.000003121161 -1317.61188280138 -0.000004224951 -1317.61188262279 0.000000178585 -1317.61188291825 -0.000000295459 -1317.61188292494 -0.000000006688 -1317.61188292542 -0.000000000479 -1317.61188292547 -0.000000000052 -1317.61188292550 -0.000000000025 -1317.61188293 18 1.312090014719e+03 -6.457954951455e+03 2.143479066721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 Requested convergence on RMS density matrix=1.00D-08 within 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128594. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.03D+02 1.12D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.18D+02 2.03D+00. 111 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.04D-01 8.39D-02. 111 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.74D-04 1.16D-03. 84 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 5.95D-08 2.01D-05. 11 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 7.11D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.33D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.953 -8.549 183.243 4.932 -5.410 144.522 460.582 -26.198 363.043 19.237 -6.781 305.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3300.500S 2018-02-22T08:38:00.000+01:00 -100.70731 -18.73784 -14.04325 -14.02576 -14.01169 -10.00900 -9.96886 -9.96425 -9.95229 -9.95111 -9.94919 -9.94846 -9.93945 -9.93866 -9.93591 -9.93522 -9.92926 -9.92336 -9.91899 -9.91866 -9.91625 -9.18632 -7.01195 -6.99852 -6.99801 -0.95213 -0.89006 -0.87662 -0.85601 -0.80337 -0.76286 -0.74960 -0.72056 -0.71338 -0.70026 -0.67590 -0.65116 -0.61371 -0.60111 -0.58401 -0.57167 -0.55387 -0.54281 -0.50953 -0.49701 -0.47362 -0.46313 -0.44761 -0.44614 -0.44073 -0.43423 -0.42598 -0.42098 -0.40764 -0.40433 -0.39612 -0.38839 -0.37591 -0.36900 -0.36601 -0.35855 -0.34999 -0.34791 -0.34438 -0.33749 -0.33354 -0.32670 -0.32223 -0.32010 -0.29219 -0.27122 -0.27083 -0.25666 -0.25269 -0.22891 -0.22064 -0.21533 -0.20337 -0.18212 -0.08342 -0.07039 -0.05154 -0.04594 -0.02133 -0.01454 0.06134 0.06907 0.07527 0.07804 0.07933 0.09442 0.09613 0.10448 0.11323 0.12042 0.12204 0.12665 0.12908 0.13091 0.13658 0.13727 0.14706 0.15088 0.15549 0.15912 0.17048 0.17932 0.18106 0.18877 0.19229 0.20017 0.20694 0.21059 0.22120 0.22685 0.23836 0.24081 0.24866 0.25161 0.25868 0.26437 0.27229 0.27708 0.28250 0.28668 0.29929 0.30775 0.31970 0.32262 0.32631 0.33156 0.34157 0.34721 0.34770 0.35358 0.35582 0.35639 0.36339 0.37375 0.37797 0.38128 0.38440 0.38770 0.39177 0.39986 0.40469 0.40860 0.41252 0.42039 0.42411 0.43749 0.44300 0.45324 0.45921 0.46741 0.46921 0.47829 0.48776 0.50786 0.51349 0.52745 0.53376 0.55027 0.56322 0.57787 0.58109 0.60128 0.60308 0.60809 0.61285 0.62836 0.64011 0.65116 0.65828 0.67553 0.68319 0.69496 0.70908 0.73633 0.74223 0.74903 0.78792 0.79500 0.81723 0.83445 0.85735 0.86283 0.88037 0.88137 0.90173 0.91017 0.91647 0.92050 0.93380 0.94449 0.95960 0.97296 0.99099 1.00406 1.01409 1.02502 1.04138 1.05751 1.07686 1.10134 1.11453 1.13310 1.14065 1.14615 1.16621 1.17730 1.18837 1.19969 1.23331 1.24735 1.28324 1.29149 1.30223 1.35548 1.44115 1.46176 1.47990 1.52218 1.56073 1.68854 5.88696 5.90960 5.94365 8.83168 22.27583 22.30219 22.46832 22.50129 22.52730 22.54937 22.56005 22.56406 22.58364 22.60965 22.63377 22.64072 22.65740 22.66399 22.71073 22.76301 31.49016 31.51284 31.56396 41.55648 217.73575 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 Cl O N N N C C 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 H H H H H -0.058872 -0.275950 -0.170249 -0.140054 -0.005668 -0.401019 -0.401791 -0.393244 -0.383927 0.540153 0.141819 -0.299136 -0.340796 0.251636 -0.219331 -0.238101 -0.243990 -0.284876 -0.437258 -0.180201 -0.333730 0.199495 0.241713 0.244427 0.230753 0.227264 0.245711 0.258197 0.239545 0.245746 0.253852 0.228972 0.235585 0.275866 0.265104 0.235507 0.246849 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 O N N N C C C C C C C C C C C C C C C C -0.058872 -0.275950 -0.170249 -0.140054 -0.005668 0.040189 0.073389 0.079731 0.113815 0.540153 0.141819 -0.299136 -0.095050 0.251636 0.034521 -0.009129 -0.008405 -0.009010 -0.172154 0.055305 -0.086881 0.00000 6.00394209e-01 1.52227086e+00 -3.48510979e-01 2.94952828e+02 -8.54938245e+00 1.83242931e+02 4.93229408e+00 -5.41042871e+00 1.44522126e+02 -9.2756 0.0015 0.0024 0.0026 3.1380 10.3186 22.7091 36.8256 46.2418 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 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 22.5630 36.6366 46.2109 62.2044 78.0418 81.5797 106.6469 154.0490 180.5831 211.6533 226.6204 236.8038 289.3984 305.5081 318.5570 339.4807 366.2149 385.6226 402.5857 412.3183 446.4468 463.1036 476.3347 487.7465 546.9879 564.4023 603.7790 616.0348 633.2036 655.4084 699.2758 711.3763 714.9202 726.1946 730.0202 754.5574 828.2409 841.4972 847.0004 861.8816 926.3322 932.0972 932.3111 954.8003 962.1135 973.1947 993.5001 994.9695 1007.5743 1015.3447 1028.5987 1039.1230 1048.1233 1056.0149 1087.1831 1109.8547 1120.7709 1146.8001 1156.7207 1172.5704 1198.0872 1203.1999 1207.3157 1233.0056 1260.6478 1264.7147 1287.5380 1306.8004 1330.0271 1341.1660 1344.0194 1353.6714 1363.1998 1367.3783 1374.6833 1402.2448 1412.6532 1428.0149 1450.6647 1455.7946 1460.5500 1462.4583 1465.8369 1480.2741 1539.1026 1560.4948 1561.9554 1580.8214 1605.2181 2885.4336 2920.4534 2991.7490 3003.4904 3056.5875 3101.4059 3101.9328 3103.8437 3126.3956 3133.5521 3135.5375 3149.2083 3153.5616 3158.4683 3173.1968 3174.6588 5.5439 7.3175 5.6811 6.2544 6.2880 4.2721 4.2290 4.7193 5.6326 4.3002 6.2804 4.4777 4.4744 2.6504 2.8600 4.7024 4.7537 3.3662 3.9405 2.5232 3.3118 2.8911 5.2309 4.4140 3.7646 5.4564 7.2911 3.6741 3.7175 4.5447 7.3751 4.2188 4.0084 2.0779 3.8043 1.3074 1.8689 1.5376 1.4714 3.6600 3.3901 1.4057 1.4105 1.4813 2.3662 1.3335 1.5833 2.6651 4.8876 4.3826 2.9406 2.4534 1.7422 2.0117 2.1894 1.6600 1.8967 2.8529 2.1932 1.0860 1.6333 2.5537 1.0659 1.5441 1.4399 1.8344 1.4470 10.7969 1.2735 1.2839 1.3864 1.8264 1.6144 2.3065 1.7166 2.0283 2.2491 2.4231 1.0961 1.4034 1.1498 1.5908 1.1719 2.4394 6.0691 7.2854 6.0091 5.9367 6.8609 1.0697 1.0719 1.0666 1.0650 1.0908 1.0960 1.0989 1.0897 1.0907 1.0855 1.0894 1.0894 1.0916 1.0947 1.1002 1.1005 0.0017 0.0058 0.0071 0.0143 0.0226 0.0168 0.0283 0.0660 0.1082 0.1135 0.1900 0.1479 0.2208 0.1457 0.1710 0.3193 0.3756 0.2949 0.3763 0.2527 0.3889 0.3653 0.6993 0.6187 0.6636 1.0241 1.5660 0.8215 0.8782 1.1502 2.1248 1.2579 1.2071 0.6456 1.1945 0.4386 0.7554 0.6415 0.6219 1.6019 1.7139 0.7196 0.7223 0.7957 1.2905 0.7441 0.9208 1.5545 2.9235 2.6620 1.8331 1.5608 1.1276 1.3218 1.5247 1.2048 1.4038 2.2106 1.7290 0.8797 1.3813 2.1782 0.9154 1.3831 1.3482 1.7288 1.4134 10.8635 1.3273 1.3606 1.4755 1.9718 1.7676 2.5409 1.9113 2.3498 2.6445 2.9113 1.3590 1.7525 1.4451 2.0046 1.4836 3.1494 8.4706 10.4526 8.6377 8.7409 10.4159 5.2475 5.3866 5.6248 5.6602 6.0042 6.2110 6.2298 6.1853 6.2813 6.2798 6.3103 6.3655 6.3962 6.4341 6.5268 6.5348 0.1988 0.1603 1.1493 0.5101 5.4395 0.6870 5.0874 1.5112 0.7249 5.3463 3.6646 0.7578 3.4560 5.0981 5.8710 0.8052 9.7254 2.9526 8.1281 1.8921 6.7491 2.9968 5.9286 2.1250 4.4703 0.2781 5.1646 5.8280 5.6201 21.2170 13.3260 4.0866 7.2048 42.2003 8.6824 91.4893 29.1096 1.4564 1.9524 11.4918 31.4647 0.1876 9.4507 3.0411 1.7285 0.1041 16.7303 61.4606 49.9983 31.7370 26.7660 4.5943 2.4712 4.3901 1.8987 12.7629 12.4908 38.9476 32.5943 0.2812 12.5349 3.1938 3.8216 147.1880 3.6798 132.5240 49.5869 0.8187 3.9521 2.6693 0.5860 45.6380 11.0670 8.5560 18.5754 36.5375 170.4216 11.2108 25.1868 25.8309 12.1500 13.0334 43.7720 114.8204 87.3562 186.4071 3.9475 26.6198 73.9123 63.8386 57.6694 27.7205 36.7030 22.8175 19.4110 2.3039 5.7507 20.5999 5.6338 6.1199 8.8677 11.8451 15.2878 18.8871 14.6010 17 8 7 7 7 6 6 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 1 1 1 1 1 0.11 -0.01 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