Gaussian 09 GINC-KIMIK2026 CBGUSER 000269314 EM64L-G09RevD.01 28-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 299.0679999999998 0 1 AuxInfo=1/0/N:17,7,8,9,10,16,19,11,15,14,13,20,18,12,2,1,5,6,4,3/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:38ClClO1O1NNCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s3s6s10;s6;s4s5;s13;s13;s14;s1s15;s16;s2s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13063.inp" -scrdir="/scratch/" chk=000269314.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 000269314 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 15 15 16 16 17 17 17 18 19 19 18 20 12 14 11 14 31 12 13 32 8 9 21 22 10 23 24 11 25 26 12 27 28 29 30 15 16 17 18 33 19 34 35 36 37 20 20 38 1.7172 1.712 1.2118 1.219 1.4822 1.4002 1.0113 1.4215 1.4268 1.0225 1.5328 1.5335 1.1065 1.1077 1.535 1.1094 1.1106 1.5361 1.1089 1.1091 1.5161 1.1093 1.1105 1.1123 1.12 1.4127 1.4093 1.5041 1.3933 1.0887 1.3927 1.0979 1.1033 1.0971 1.0968 1.3988 1.3999 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 11 14 12 12 13 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 5 5 5 9 9 29 3 3 6 6 6 15 4 4 5 13 13 18 13 13 19 14 14 14 35 35 36 1 1 15 16 16 20 2 2 18 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 14 31 31 13 32 32 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 6 10 10 15 16 16 5 17 17 18 33 33 19 34 34 35 36 37 36 37 37 15 20 20 20 38 38 18 19 19 120.7835 116.5765 121.6193 126.0818 118.5727 115.3453 110.9877 109.9302 110.0905 110.0245 109.7379 105.9479 111.4558 110.4874 110.4971 109.6211 109.6276 104.9506 112.703 110.3091 109.833 109.8701 108.7393 105.0964 110.3894 109.7003 109.9218 110.9817 109.632 106.1279 112.2302 108.5899 108.562 110.9981 109.6243 106.6506 121.881 125.0081 113.1087 117.1334 122.6419 120.2247 120.9674 123.9911 115.015 118.8579 121.3874 119.7547 119.9303 120.2594 119.8103 109.6113 112.5608 112.3457 106.8985 106.9036 108.224 119.1652 119.7964 121.0383 120.0371 120.1097 119.8532 120.2356 119.8527 119.9117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 31 31 31 11 11 31 31 13 13 32 32 12 12 32 32 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 27 27 28 28 6 6 16 16 6 6 15 15 4 4 4 5 5 5 13 13 33 33 13 13 34 34 1 1 15 15 16 16 38 38 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 11 11 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 29 30 9 29 30 4 17 4 17 3 10 3 10 15 16 15 16 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 5 29 30 5 29 30 5 29 30 3 6 3 6 3 6 18 33 18 33 19 34 19 34 35 36 37 35 36 37 1 20 1 20 20 38 20 38 2 19 2 19 2 18 2 18 110.4777 -126.4371 -10.8527 -58.1494 64.9358 -179.4798 5.7992 -175.9986 173.8467 -7.9512 -0.0532 -179.5431 -179.9069 0.6031 179.8745 -0.1033 -0.2675 179.7546 -178.2814 -56.14 59.5622 59.7662 -178.0924 -62.3902 -56.582 65.5594 -178.7384 179.6029 -57.1882 58.1969 -58.4997 64.7092 -179.9057 57.6975 -179.0936 -63.7085 -176.2888 61.1066 -55.2273 61.0714 -61.5333 -177.8671 -53.6322 -176.2368 67.4293 77.3337 -44.3857 -161.9472 -46.1194 -167.8388 74.5997 -160.6411 77.6395 -39.922 7.9101 -172.6186 129.7611 -50.7676 -113.3238 66.1474 -179.9625 0.0525 0.0159 -179.9691 179.9653 -0.0521 -0.0119 179.9706 2.3499 121.1777 -116.348 -175.7908 -56.963 65.5113 179.9905 -0.0043 -0.0243 179.981 -0.0039 179.9912 -179.9865 0.0085 -0.0017 179.9939 179.993 -0.0114 -179.9889 0.0155 0.016 -179.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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= 13530 NPrTT= 66902 LenC2= 9775 LenP2D= 30159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.33D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00063 0.00082 0.00178 0.00249 0.00283 0.00334 0.00897 0.01276 0.01368 0.01518 0.01834 0.01854 0.01970 0.02060 0.02080 0.02113 0.02121 0.02138 0.02150 0.02233 0.03298 0.03488 0.03511 0.03578 0.03813 0.04168 0.04412 0.04774 0.04797 0.04817 0.05338 0.05459 0.06954 0.07882 0.08286 0.08386 0.08542 0.09076 0.09687 0.12042 0.12124 0.12222 0.12877 0.12998 0.15479 0.15956 0.15999 0.16007 0.16016 0.16039 0.16174 0.16499 0.20894 0.21595 0.21933 0.22039 0.22192 0.22415 0.22771 0.22965 0.23625 0.24181 0.24692 0.25012 0.25079 0.25188 0.25806 0.26273 0.28478 0.29137 0.29228 0.29386 0.30019 0.31007 0.31857 0.32188 0.32407 0.32496 0.32637 0.32661 0.32705 0.32732 0.32794 0.32858 0.33041 0.33410 0.33749 0.34060 0.34113 0.34183 0.34488 0.34560 0.35021 0.37086 0.41089 0.41827 0.42204 0.43953 0.44445 0.45500 0.45960 0.46009 0.46310 0.49240 0.53916 0.88064 0.97053 RFO step: Lambda=-1.94246500D-08. 1 2 3 0.00250164 0.00000258 0.00000000 0.00000127 0.00000008 0.00000008 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 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 3.42432 3.42038 2.39190 2.39752 2.78541 2.62512 1.92789 2.64668 2.68719 1.93222 2.91841 2.91903 2.09808 2.10014 2.92644 2.09477 2.08970 2.92453 2.09164 2.09603 2.89554 2.09434 2.09520 2.09302 2.08620 2.68363 2.68625 2.88685 2.65694 2.07035 2.66182 2.06098 2.08511 2.08664 2.08593 2.66567 2.66491 2.06718 2.12643 2.07895 2.07755 2.24239 2.02227 2.01852 1.96316 1.89968 1.91583 1.91105 1.90907 1.86228 1.96516 1.91440 1.92039 1.91094 1.88903 1.86084 1.98895 1.91969 1.90880 1.89485 1.88506 1.86197 1.95132 1.92540 1.89588 1.94909 1.87192 1.86669 1.98285 1.89611 1.85814 1.92284 1.90868 1.89232 2.15282 2.12941 2.00094 2.04691 2.15021 2.08607 2.13064 2.13494 2.01760 2.09775 2.11007 2.07537 2.08425 2.08717 2.11176 1.90146 1.98511 1.90358 1.90042 1.87008 1.89981 2.06221 2.11808 2.10289 2.11398 2.09126 2.07794 2.12132 2.08044 2.08142 1.65942 -2.47709 -0.44239 -1.45704 0.68963 2.72433 0.01264 -3.13148 3.12912 -0.01500 0.01160 -3.12333 -3.13329 0.01497 3.13234 -0.01122 -0.00596 3.13367 -3.11488 -0.98230 1.05947 1.04730 -3.10330 -1.06153 -0.98504 1.14755 -3.09387 -3.13295 -1.00070 1.03873 -1.01845 1.11380 -3.12995 1.01656 -3.13438 -1.09495 -2.99648 1.10662 -0.93421 1.15217 -1.02791 -3.06874 -0.86978 -3.04987 1.19249 1.12652 -1.00542 -3.08361 -1.01933 3.13192 1.05372 -3.03198 1.11927 -0.95893 0.84807 -2.30008 3.01494 -0.13321 -1.22844 1.90659 3.13922 -0.00266 -0.00049 3.14082 -3.14020 0.00057 -0.00061 3.14016 0.97846 3.10175 -1.05737 -2.16059 -0.03730 2.08676 -3.13975 0.00112 0.00212 -3.14020 0.00110 3.14142 -3.13965 0.00067 -0.00053 3.14022 -3.14138 -0.00063 3.14028 -0.00049 -0.00005 -3.14082 0.00001 0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00020 0.00013 0.00028 0.00021 0.00008 0.00000 -0.00001 -0.00009 0.00006 0.00000 0.00012 0.00007 -0.00023 -0.00018 -0.00015 -0.00010 3.42434 3.42043 2.39185 2.39762 2.78549 2.62501 1.92791 2.64670 2.68720 1.93221 2.91838 2.91901 2.09810 2.10016 2.92640 2.09478 2.08972 2.92450 2.09164 2.09603 2.89554 2.09435 2.09520 2.09301 2.08619 2.68364 2.68626 2.88689 2.65692 2.07036 2.66183 2.06098 2.08512 2.08666 2.08591 2.66570 2.66489 2.06718 2.12642 2.07891 2.07756 2.24238 2.02227 2.01854 1.96315 1.89972 1.91579 1.91108 1.90908 1.86227 1.96524 1.91435 1.92038 1.91094 1.88903 1.86083 1.98893 1.91972 1.90884 1.89474 1.88518 1.86192 1.95128 1.92548 1.89586 1.94914 1.87190 1.86664 1.98273 1.89600 1.85820 1.92294 1.90875 1.89233 2.15285 2.12932 2.00100 2.04690 2.15019 2.08609 2.13063 2.13487 2.01768 2.09775 2.11004 2.07540 2.08424 2.08715 2.11179 1.90132 1.98513 1.90363 1.90036 1.87017 1.89985 2.06224 2.11807 2.10288 2.11397 2.09128 2.07793 2.12130 2.08045 2.08144 1.65819 -2.47836 -0.44368 -1.45714 0.68949 2.72418 0.01307 -3.13158 3.12842 -0.01623 0.01142 -3.12370 -3.13329 0.01478 3.13142 -0.01216 -0.00706 3.13254 -3.11676 -0.98416 1.05756 1.04538 -3.10521 -1.06349 -0.98694 1.14566 -3.09580 -3.13430 -1.00218 1.03722 -1.01974 1.11238 -3.13140 1.01526 -3.13580 -1.09640 -2.99740 1.10560 -0.93521 1.15126 -1.02893 -3.06973 -0.87068 -3.05086 1.19152 1.12649 -1.00529 -3.08360 -1.01932 3.13209 1.05378 -3.03191 1.11950 -0.95881 0.84923 -2.29874 3.01622 -0.13175 -1.22721 1.90800 3.13896 -0.00300 -0.00072 3.14051 -3.14004 0.00082 -0.00048 3.14037 0.97949 3.10261 -1.05641 -2.15904 -0.03591 2.08826 -3.13955 0.00125 0.00240 -3.13999 0.00118 3.14142 -3.13966 0.00058 -0.00048 3.14022 -3.14125 -0.00056 3.14005 -0.00067 -0.00020 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.008538 0.002502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.386112e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 15 15 16 16 17 17 17 18 19 19 18 20 12 14 11 14 31 12 13 32 8 9 21 22 10 23 24 11 25 26 12 27 28 29 30 15 16 17 18 33 19 34 35 36 37 20 20 38 1.8121 1.81 1.2657 1.2687 1.474 1.3892 1.0202 1.4006 1.422 1.0225 1.5444 1.5447 1.1103 1.1113 1.5486 1.1085 1.1058 1.5476 1.1068 1.1092 1.5323 1.1083 1.1087 1.1076 1.104 1.4201 1.4215 1.5277 1.406 1.0956 1.4086 1.0906 1.1034 1.1042 1.1038 1.4106 1.4102 1.0939 -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 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 11 11 14 12 12 13 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 5 5 5 9 9 29 3 3 6 6 6 15 4 4 5 13 13 18 13 13 19 14 14 14 35 35 36 1 1 15 16 16 20 2 2 18 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 14 31 31 13 32 32 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 6 10 10 15 16 16 5 17 17 18 33 33 19 34 34 35 36 37 36 37 37 15 20 20 20 38 38 18 19 19 121.8352 119.1148 119.0346 128.4794 115.8677 115.6527 112.4807 108.8438 109.7691 109.4953 109.3819 106.701 112.5953 109.6871 110.0305 109.489 108.2337 106.6186 113.9583 109.9899 109.3665 108.5671 108.0062 106.6831 111.8026 110.3171 108.6258 111.6744 107.2534 106.9535 113.6091 108.6392 106.4638 110.1707 109.3591 108.4221 123.3477 122.006 114.6451 117.2791 123.1977 119.523 122.0766 122.3233 115.5999 120.1923 120.8981 118.9097 119.419 119.5861 120.9949 108.9455 113.7385 109.0669 108.8858 107.1476 108.8513 118.1559 121.3571 120.487 121.1221 119.8205 119.0574 121.5429 119.2005 119.2566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 31 31 31 11 11 31 31 13 13 32 32 12 12 32 32 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 27 27 28 28 6 6 16 16 6 6 15 15 4 4 4 5 5 5 13 13 33 33 13 13 34 34 1 1 15 15 16 16 38 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 11 11 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 29 30 9 29 30 4 17 4 17 3 10 3 10 15 16 15 16 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 5 29 30 5 29 30 5 29 30 3 6 3 6 3 6 18 33 18 33 19 34 19 34 35 36 37 35 36 37 1 20 1 20 20 38 20 38 2 19 2 19 2 18 2 95.0778 -141.9268 -25.3469 -83.4825 39.5129 156.0929 0.7242 -179.4208 179.2856 -0.8594 0.6646 -178.9536 -179.5242 0.8575 179.4698 -0.6426 -0.3417 179.5459 -178.4697 -56.2817 60.7031 60.006 -177.806 -60.8211 -56.4385 65.7496 -177.2656 -179.5051 -57.3362 59.5146 -58.3528 63.8161 -179.3331 58.2445 -179.5865 -62.7358 -171.6856 63.4047 -53.5262 66.0146 -58.8951 -175.8259 -49.8348 -174.7445 68.3246 64.5448 -57.6061 -176.678 -58.4035 179.4455 60.3736 -173.7199 64.1292 -54.9427 48.5909 -131.7851 172.7436 -7.6325 -70.3846 109.2393 179.8638 -0.1523 -0.0281 179.9558 -179.9199 0.0328 -0.0347 179.918 56.0618 177.7172 -60.5831 -123.7928 -2.1374 119.5623 -179.8945 0.064 0.1212 -179.9203 0.0632 179.9903 -179.8889 0.0382 -0.0306 179.9211 -179.9878 -0.0361 179.9249 -0.028 -0.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.0679999999998 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0.000000 8.478674 9.239829 3.311174 6.270193 5.116062 3.700661 2.183406 1.108505 2.786556 2.184580 4.243836 2.845182 4.876868 6.041805 5.865600 5.434965 7.124990 7.107110 6.758656 7.503480 3.093076 2.558799 0.000000 9.114030 9.445257 2.623046 5.625682 4.684897 4.005342 2.185814 1.105822 2.825661 2.166256 4.267133 2.696180 5.132055 5.346470 6.366770 5.378633 6.203155 7.553064 6.747865 7.727055 2.515009 3.103111 1.775609 0.000000 11.464202 11.953850 5.218132 3.223280 2.764408 6.419478 2.186345 2.798959 1.106846 4.252953 2.170488 5.210070 7.624955 3.227586 8.764057 7.937703 4.474815 9.997446 9.288251 10.241564 2.545022 3.100739 3.096902 2.603695 0.000000 10.939769 11.782513 5.596242 4.300299 3.453026 6.212992 2.180048 2.807365 1.109171 4.238690 2.164846 5.275416 7.438980 4.305070 8.383773 7.969762 5.688426 9.644978 9.290880 10.062085 3.097215 2.528505 2.568024 3.176051 1.777708 0.000000 7.251971 8.578615 3.351231 7.605161 5.838883 2.541847 2.858489 2.195062 4.276024 1.108278 5.342969 2.197827 3.953954 6.976468 4.676238 4.963515 7.710371 6.070817 6.291708 6.771607 3.219370 2.629048 2.520908 3.090810 4.816130 4.436815 0.000000 8.109836 8.953632 2.814413 6.976513 5.328646 3.099770 2.754314 2.173526 4.212010 1.108729 5.241714 2.141222 4.409603 6.259389 5.421578 5.059667 6.736968 6.725756 6.438892 7.170634 2.530215 3.043390 3.090370 2.539410 4.444832 4.747349 1.781621 0.000000 12.301936 13.528419 7.226060 3.782694 2.107816 7.582310 2.835146 4.274452 2.191776 5.299726 1.107580 6.703653 8.958078 3.316865 9.784191 9.685968 4.523814 11.148629 11.063908 11.741973 3.161992 2.618130 4.471408 4.818219 3.093642 2.529866 5.245543 5.415012 0.000000 13.218439 14.085329 7.535366 2.428781 2.076943 8.341268 3.531097 4.743942 2.178645 6.072620 1.103967 7.291707 9.640933 2.569766 10.617690 10.151849 4.065495 11.921721 11.513190 12.340553 3.844050 3.813906 4.872078 4.929987 2.497987 2.454953 6.284906 6.221363 1.793956 0.000000 12.798479 13.799840 7.101707 3.226853 1.020197 7.814088 3.151394 4.600475 3.037656 5.349287 2.162577 6.751004 9.197792 2.084753 10.159393 9.797794 2.590366 11.520327 11.205975 12.006176 2.578887 3.349694 5.298955 4.843461 3.404033 4.008968 5.560233 4.976190 2.419746 2.975525 0.000000 5.121099 6.543555 3.220882 9.569491 7.938217 1.022488 4.881586 3.795844 6.188858 2.530206 7.396846 2.063166 2.080014 9.012430 2.538469 3.382657 9.719993 3.941283 4.523704 4.758227 5.247667 4.730237 3.800294 4.390990 6.589265 6.181184 2.148683 3.172060 7.322140 8.272641 7.680237 0.000000 2.862827 4.977502 4.905827 11.860338 10.234634 2.654269 7.167229 6.045268 8.418784 4.837369 9.633756 4.052343 2.194294 11.325703 1.095583 3.455283 12.030950 2.160195 3.908605 3.429056 7.561522 6.936015 5.878037 6.569663 8.820463 8.287646 4.410072 5.405211 9.488914 10.476908 9.961813 2.317688 0.000000 5.729885 4.965375 2.182789 10.257876 9.311298 2.749192 6.504107 5.011562 7.450874 4.305029 8.917990 2.783969 2.177390 9.963227 3.441641 1.090625 10.582195 3.918362 2.180765 3.445839 6.724171 6.969133 5.064890 4.722189 7.276296 7.503972 4.911921 4.715868 9.284866 9.599039 9.272994 3.753717 4.357335 0.000000 15.857341 16.477891 9.514057 2.750399 3.208392 10.729454 6.152032 7.394551 5.540726 8.293439 4.512289 9.498123 12.030634 2.155396 13.140881 12.380889 1.103394 14.441612 13.760516 14.737588 5.528684 6.615035 8.088503 7.239313 5.334363 6.446883 8.728334 7.814951 5.097142 4.521382 3.387091 10.767772 13.079337 11.666772 0.000000 14.437282 15.177289 8.329904 3.370771 2.584097 9.381209 5.069427 6.307588 4.891391 6.962094 4.057954 8.209117 10.697167 2.216102 11.756189 11.125966 1.104202 13.068463 12.510018 13.424076 4.249968 5.471126 7.139398 6.249811 4.835562 5.927494 7.356959 6.354733 4.525870 4.503799 2.255162 9.373265 11.657212 10.479335 1.795960 0.000000 14.798015 15.163404 8.189493 2.779685 3.184345 9.636316 5.472834 6.460874 5.043173 7.297262 4.488645 8.334386 10.857185 2.157286 12.050515 11.068359 1.103829 13.290670 12.415447 13.467637 4.732477 6.162822 7.258926 6.107068 4.593173 6.050115 7.909449 6.752985 5.287587 4.683365 3.340512 9.808562 12.106486 10.285982 1.775981 1.795927 0.000000 4.980619 2.892586 4.696991 12.716157 11.820378 4.665323 8.968458 7.459917 9.892838 6.693495 11.381325 5.163744 3.436681 12.463241 3.907056 2.170985 13.072073 3.421129 1.093902 2.164203 9.221940 9.359270 7.379445 7.203409 9.716606 9.848668 7.130558 7.109319 11.715602 12.031352 11.779647 5.499087 5.002398 2.514224 14.156144 12.967014 12.734037 0.000000 0.9632923 0.0560710 0.0543434 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= 221 221 221 222 222 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 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= 13530 NPrTT= 66902 LenC2= 9791 LenP2D= 30141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.02D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1722.67678172868 -1721.91867840892 0.758103319764 -1722.79453715577 -0.875858746857 -1723.06279153256 -0.268254376789 -1723.06130305600 0.001488476559 -1723.15460439848 -0.093301342477 -1723.16057395008 -0.005969551597 -1723.16116012857 -0.000586178489 -1723.16128110875 -0.000120980186 -1723.16128532083 -0.000004212076 -1723.16135285047 -0.000067529638 -1723.16135234230 0.000000508167 -1723.16135317385 -0.000000831547 -1723.16135327404 -0.000000100198 -1723.16135331943 -0.000000045383 -1723.16135332157 -0.000000002141 -1723.16135332175 -0.000000000184 -1723.16135332176 -0.000000000003 -1723.16135332175 0.000000000007 -1723.16135332 19 1.717614388498e+03 -7.259979348520e+03 2.218367206745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45883778e-01 1.71605382e+00 7.97539576e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031886598 0.029498632 0.019633177 0.046756986 -0.011323244 -0.014643643 -0.004457572 -0.057406982 -0.045276028 -0.039217843 -0.057588349 0.002015132 -0.002073174 -0.013811441 0.004165442 0.000518596 -0.005310842 -0.003755210 0.001183599 -0.004650593 -0.001039765 0.000841430 0.001017089 -0.002369871 -0.001508993 -0.004140505 0.001921492 -0.007100698 0.000422129 0.001355439 -0.011206806 -0.003893016 0.001395050 0.017062902 0.061054955 0.046261713 -0.013369172 0.006964099 0.006758262 0.038245965 0.046065562 0.007297584 -0.006133224 -0.003630519 -0.002146512 -0.012160144 -0.011896452 -0.007990661 -0.010428550 0.007761188 -0.012053250 -0.020883853 -0.013097119 -0.007908976 0.002650774 -0.002207665 -0.002009790 -0.028278937 0.000149800 0.003520872 0.000412942 0.002671455 -0.002267011 -0.000372109 -0.000774759 0.001760238 -0.000708771 0.001907110 0.000867952 -0.000016062 0.001715781 0.002622188 -0.001531821 0.001653446 0.000660326 0.001442168 0.001196126 0.002124814 0.001728615 -0.000250026 -0.000484809 0.000606192 -0.000700591 -0.000533199 0.002079401 -0.001634876 -0.001468682 0.003376902 0.011308412 -0.004030532 0.001508687 0.009197225 -0.002688852 -0.003180288 -0.000807258 -0.000135914 -0.000926041 0.003221145 0.002690603 0.003990687 0.004512973 0.003080226 0.001096855 -0.001992385 0.001597586 0.001690554 0.004127055 0.004001198 0.005727228 0.000979348 -0.002614225 0.000746976 -0.000306909 -0.000312365 0.061054955 0.015752670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1723.18371046246 -1723.18383216776 -0.000121705304 -1723.18398641647 -0.000154248701 -1723.18397555215 0.000010864315 -1723.18398733965 -0.000011787503 -1723.18398778385 -0.000000444195 -1723.18398783703 -0.000000053184 -1723.18398783964 -0.000000002607 -1723.18398783996 -0.000000000324 -1723.18398784002 -0.000000000059 -1723.18398784006 -0.000000000035 -1723.18398784 11 1.716641509227e+03 -7.226629065538e+03 2.202222381856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 0.74384 1.22401 0.97481 1.00994 1.09249 0.92283 1.79343 1.80074 1.79316 0.22786 0.22775 0.22812 0.80677 0.89489 0.80087 0.76959 0.92988 0.77418 0.74384 1.22401 0.97478 1.00999 1.09231 0.92140 1.78333 1.80159 1.80244 0.22875 0.22768 0.22729 0.67700 0.90572 0.92014 0.58657 0.94346 0.93753 1.13251 0.85918 0.97344 0.86035 1.31931 1.02893 1.03180 0.44818 0.33999 0.25238 1.13252 0.85921 0.97230 0.85864 1.13199 1.05010 1.19652 0.40174 0.23887 0.43052 1.15920 0.83117 0.82902 0.68608 1.08072 0.97851 1.04269 0.34386 0.16641 0.24511 1.15916 0.83109 0.82535 0.74934 0.96997 1.11676 1.02956 0.12600 0.40993 0.25009 1.17431 0.81425 0.72412 0.61300 0.86273 0.88136 0.90967 0.06060 0.14793 0.17407 1.17429 0.81425 0.72453 0.62206 0.84575 0.87280 0.93822 0.04353 0.11494 0.21161 1.17430 0.81422 0.72546 0.61568 0.85106 0.87949 0.92624 0.03672 0.13027 0.20778 1.17426 0.81414 0.72345 0.67231 0.87114 0.89822 0.90855 0.11260 0.17524 0.20904 1.17432 0.81426 0.73075 0.63918 0.90224 0.88119 0.84972 0.10772 0.16416 0.13701 1.17457 0.81402 0.79015 0.26989 0.87896 0.76432 0.82320 0.08941 0.12070 0.06413 1.17439 0.81412 0.76682 0.29376 0.82071 0.83955 0.91231 -0.11278 0.08759 -0.13227 1.17460 0.81426 0.79610 0.22164 0.77620 0.87518 0.81393 0.12631 0.04266 0.10733 1.17430 0.81407 0.74469 0.54877 0.89287 0.84410 0.90299 0.09104 0.23825 0.20803 1.17435 0.81409 0.75290 0.55324 0.93950 0.80217 0.88544 0.08408 0.19344 0.15078 1.17420 0.81434 0.72743 0.70680 0.93229 0.88816 0.91452 0.23474 0.16569 0.20975 1.17445 0.81395 0.74298 0.65605 0.86277 0.85047 0.83401 -0.01492 0.14446 -0.03786 1.17439 0.81406 0.75468 0.53040 0.90705 0.81101 0.89480 -0.05838 0.21075 0.14282 1.17443 0.81398 0.73994 0.67415 0.78473 0.86417 0.90519 -0.00243 0.15940 0.00798 0.51374 0.29331 0.51399 0.30238 0.51290 0.28532 0.50982 0.24258 0.51121 0.25647 0.51223 0.28737 0.51463 0.27511 0.50685 0.25527 0.51451 0.27979 0.50766 0.23111 0.49810 0.20593 0.49661 0.19390 0.51065 0.23702 0.50270 0.17855 0.50401 0.24056 0.51095 0.28303 0.50407 0.24228 0.51008 0.23090 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.015154 -0.007811 -0.246062 -0.272421 -0.362764 -0.467249 -0.362016 -0.361985 -0.361234 -0.558968 -0.400533 0.210654 0.535813 0.251810 -0.459106 -0.349998 -0.767924 -0.026346 -0.181569 -0.121547 0.192944 0.183631 0.201783 0.247601 0.232324 0.200392 0.210260 0.237879 0.205700 0.261231 0.295965 0.309489 0.252327 0.318756 0.255427 0.206024 0.253649 0.259027 0.00000 -6.04702605e-01 1.91560412e+00 1.29219932e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5370 4.8690 3.2844 6.0710 -182.2729 -131.9576 -129.1521 -24.3729 -8.4008 0.0319 -34.4787 15.8366 18.6421 -24.3729 -8.4008 0.0319 -228.7537 33.0468 -44.7338 -83.0392 188.6042 -13.7677 -86.2493 10.6344 -13.1205 36.7788 -25813.5653 -582.1088 -1039.7019 -1081.6819 -646.3813 248.4474 -98.4987 -313.9333 -78.5445 -3867.9158 -3777.2281 -263.1938 -147.0601 -134.7532 74.1805 0 -1723.1839878 5.132E-9 1.362E-5 -25.6340743,11.7741155,13.8599588,-18.1206185,-6.2457628,0.0237247 C01 [X(C14H18Cl2N2O2)] -0.6047026 1.9156041 1.2921993 @ 0.000005472 0.000002716 0.000001732 0.000010289 -0.000003181 0.000000404 -0.000007413 0.000015779 0.000027632 -0.000026331 -0.000051891 0.000003438 -0.000044559 -0.000004141 -0.000005288 0.000004703 0.000001531 0.000005698 -0.000001715 -0.000013477 -0.000003014 0.000004826 0.000026265 0.000003352 0.000002010 0.000010060 0.000004339 -0.000018405 -0.000034282 0.000001497 0.000011001 -0.000022808 0.000013474 0.000010107 -0.000005560 -0.000030039 0.000003766 0.000001706 -0.000002836 0.000069730 0.000045382 0.000003912 0.000008236 0.000003537 -0.000002928 -0.000005094 -0.000011675 0.000000222 -0.000015525 -0.000008524 -0.000026496 -0.000005168 0.000009285 0.000005954 0.000004887 0.000003699 0.000000818 -0.000014899 -0.000000458 -0.000010382 0.000002631 0.000005123 -0.000002758 -0.000001600 0.000001693 0.000003088 0.000003182 0.000002528 0.000004923 -0.000003794 -0.000006582 -0.000000969 -0.000006805 0.000000175 0.000001782 0.000004838 -0.000003501 -0.000004875 0.000001713 0.000012004 -0.000004376 -0.000000903 0.000004645 -0.000004437 -0.000003881 0.000006082 -0.000001207 -0.000000648 0.000004644 0.000004855 0.000011728 0.000005251 -0.000008084 -0.000001933 -0.000006954 0.000001025 -0.000002375 0.000011169 -0.000005376 -0.000001088 0.000001083 0.000002092 -0.000001327 -0.000003395 0.000013015 -0.000000771 0.000003925 0.000003220 0.000003242 -0.000001011 0.000006550 0.000001873 -0.000000841 0.000000041 299.0679999999998 AuxInfo=1/0/N:17,7,8,9,10,16,19,11,15,14,13,20,18,12,2,1,5,6,4,3/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:38ClClO1O1NNCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s3s6s10;s6;s4s5;s13;s13;s14;s1s15;s16;s2s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000269314 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.0679999999998 0 1 AuxInfo=1/0/N:17,7,8,9,10,16,19,11,15,14,13,20,18,12,2,1,5,6,4,3/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:38ClClO1O1NNCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s3s6s10;s6;s4s5;s13;s13;s14;s1s15;s16;s2s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14229.inp" -scrdir="/scratch/" chk=000269314-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 000269314 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000152 0.000046 0.141014 0.027989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.495757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.5812232429 252 576 252 83 83 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 0 299.0679999999998 AuxInfo=1/0/N:17,7,8,9,10,16,19,11,15,14,13,20,18,12,2,1,5,6,4,3/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:38ClClO1O1NNCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s3s6s10;s6;s4s5;s13;s13;s14;s1s15;s16;s2s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300437 0.000000 7.080320 7.005842 0.000000 14.575104 15.065647 8.151862 0.000000 13.048001 13.924940 7.137182 2.326211 0.000000 5.186292 6.066397 2.347912 9.457302 8.006155 0.000000 9.954375 10.894635 4.414988 4.767210 3.134334 4.950555 0.000000 8.727631 9.441765 2.982728 5.847960 4.544291 3.656636 1.544358 0.000000 11.142264 11.935087 5.389828 3.627551 2.528798 6.188483 1.544683 2.568155 0.000000 7.575490 8.474592 2.450658 7.113359 5.551909 2.469644 2.573132 1.548604 3.951471 0.000000 12.420910 13.381169 6.813544 2.845955 1.473977 7.508142 2.592792 3.963621 1.547597 5.165756 0.000000 6.541004 7.056939 1.265739 8.205513 6.884357 1.400562 3.926960 2.551191 5.116569 1.532252 6.476271 0.000000 4.102837 4.645564 2.981726 10.707077 9.364118 1.421998 6.313489 4.938191 7.477593 3.851037 8.851716 2.542072 0.000000 14.095814 14.737089 7.800019 1.268711 1.389151 8.967070 4.223665 5.456928 3.418952 6.539136 2.502489 7.743759 10.271391 0.000000 2.768545 4.124954 4.379790 11.853917 10.378503 2.426910 7.291422 6.017273 8.495446 4.859196 9.807585 3.772530 1.420115 11.377969 0.000000 4.639396 4.109603 2.897903 10.991565 9.889210 2.501256 6.945710 5.469942 7.982815 4.582648 9.431236 3.073227 1.421505 10.648029 2.454980 0.000000 14.793529 15.386855 8.429966 2.452754 2.469284 9.657943 5.186023 6.376587 4.704778 7.235131 3.860922 8.418296 10.949444 1.527655 12.070676 11.292350 0.000000 1.812071 2.817308 5.369228 13.115561 11.719212 3.724032 8.630758 7.299133 9.789614 6.190312 11.141744 4.981430 2.449856 12.678902 1.405990 2.827755 13.363129 0.000000 4.119969 2.784826 4.255969 12.349340 11.292538 3.768906 8.343221 6.858291 9.352440 5.976297 10.815428 4.477323 2.443722 12.034594 2.813195 1.408573 12.671270 2.433703 0.000000 2.816684 1.809986 5.329449 13.352364 12.144831 4.256424 9.105112 7.671547 10.183055 6.671838 11.609104 5.275851 2.835861 12.988814 2.445216 2.454821 13.648540 1.410615 1.410209 0.000000 10.353879 11.226497 4.571686 4.583394 2.806059 5.276533 1.110257 2.173781 2.182524 2.808203 2.830616 4.173337 6.640385 3.819782 7.661145 7.221114 4.501342 8.997971 8.629553 9.436588 0.000000 9.771636 11.042942 4.999733 5.395133 3.493672 5.026546 1.111346 2.186585 2.181866 2.794844 2.828426 4.257819 6.427507 4.769370 7.225090 7.256141 5.716612 8.605686 8.631530 9.241238 1.782397 0.000000 8.478674 9.239829 3.311174 6.270193 5.116061 3.700662 2.183406 1.108505 2.786556 2.184580 4.243836 2.845182 4.876868 6.041804 5.865601 5.434966 7.124989 7.107111 6.758657 7.503481 3.093076 2.558799 0.000000 9.114029 9.445256 2.623045 5.625682 4.684897 4.005342 2.185814 1.105822 2.825661 2.166255 4.267133 2.696180 5.132055 5.346469 6.366770 5.378633 6.203154 7.553063 6.747865 7.727055 2.515009 3.103111 1.775608 0.000000 11.464203 11.953850 5.218132 3.223280 2.764407 6.419478 2.186346 2.798959 1.106846 4.252953 2.170488 5.210071 7.624956 3.227586 8.764058 7.937704 4.474814 9.997446 9.288251 10.241564 2.545023 3.100739 3.096902 2.603696 0.000000 10.939768 11.782512 5.596242 4.300299 3.453026 6.212992 2.180047 2.807365 1.109171 4.238689 2.164846 5.275415 7.438980 4.305070 8.383773 7.969762 5.688426 9.644978 9.290880 10.062085 3.097215 2.528504 2.568024 3.176051 1.777708 0.000000 7.251971 8.578615 3.351231 7.605160 5.838882 2.541847 2.858489 2.195061 4.276024 1.108278 5.342969 2.197827 3.953955 6.976467 4.676238 4.963515 7.710370 6.070817 6.291708 6.771607 3.219369 2.629048 2.520908 3.090809 4.816130 4.436815 0.000000 8.109836 8.953631 2.814413 6.976513 5.328646 3.099770 2.754314 2.173526 4.212010 1.108729 5.241715 2.141221 4.409603 6.259388 5.421578 5.059667 6.736968 6.725756 6.438891 7.170634 2.530215 3.043391 3.090371 2.539410 4.444833 4.747349 1.781621 0.000000 12.301936 13.528419 7.226060 3.782694 2.107817 7.582310 2.835146 4.274452 2.191776 5.299725 1.107580 6.703653 8.958078 3.316865 9.784190 9.685968 4.523814 11.148629 11.063908 11.741973 3.161993 2.618130 4.471407 4.818219 3.093642 2.529866 5.245542 5.415012 0.000000 13.218439 14.085329 7.535366 2.428781 2.076943 8.341268 3.531097 4.743943 2.178644 6.072619 1.103967 7.291707 9.640933 2.569766 10.617690 10.151849 4.065495 11.921721 11.513190 12.340554 3.844051 3.813906 4.872078 4.929987 2.497987 2.454954 6.284906 6.221364 1.793956 0.000000 12.798479 13.799840 7.101707 3.226854 1.020197 7.814088 3.151395 4.600475 3.037657 5.349287 2.162578 6.751004 9.197792 2.084753 10.159393 9.797794 2.590366 11.520327 11.205975 12.006176 2.578888 3.349694 5.298954 4.843461 3.404033 4.008968 5.560232 4.976190 2.419746 2.975525 0.000000 5.121099 6.543555 3.220882 9.569491 7.938216 1.022488 4.881585 3.795843 6.188858 2.530206 7.396846 2.063165 2.080014 9.012429 2.538469 3.382657 9.719993 3.941283 4.523704 4.758227 5.247666 4.730236 3.800294 4.390989 6.589265 6.181184 2.148683 3.172060 7.322139 8.272641 7.680237 0.000000 2.862826 4.977501 4.905828 11.860338 10.234634 2.654269 7.167229 6.045268 8.418784 4.837370 9.633756 4.052343 2.194294 11.325703 1.095583 3.455283 12.030950 2.160194 3.908605 3.429056 7.561522 6.936016 5.878038 6.569663 8.820464 8.287647 4.410073 5.405211 9.488914 10.476909 9.961814 2.317689 0.000000 5.729885 4.965376 2.182788 10.257875 9.311297 2.749192 6.504106 5.011562 7.450874 4.305029 8.917990 2.783969 2.177390 9.963227 3.441642 1.090625 10.582195 3.918362 2.180765 3.445840 6.724170 6.969133 5.064890 4.722189 7.276296 7.503971 4.911921 4.715867 9.284865 9.599038 9.272994 3.753717 4.357336 0.000000 15.857341 16.477891 9.514057 2.750400 3.208392 10.729454 6.152032 7.394551 5.540727 8.293438 4.512289 9.498123 12.030635 2.155397 13.140881 12.380889 1.103394 14.441612 13.760516 14.737588 5.528684 6.615035 8.088502 7.239313 5.334363 6.446884 8.728333 7.814951 5.097143 4.521382 3.387091 10.767772 13.079337 11.666771 0.000000 14.437281 15.177289 8.329904 3.370771 2.584097 9.381209 5.069427 6.307588 4.891391 6.962094 4.057954 8.209117 10.697167 2.216103 11.756189 11.125967 1.104202 13.068463 12.510018 13.424077 4.249968 5.471126 7.139397 6.249811 4.835562 5.927494 7.356958 6.354733 4.525871 4.503799 2.255162 9.373265 11.657212 10.479334 1.795960 0.000000 14.798014 15.163404 8.189493 2.779686 3.184345 9.636316 5.472835 6.460874 5.043173 7.297261 4.488646 8.334386 10.857186 2.157287 12.050514 11.068360 1.103829 13.290669 12.415447 13.467637 4.732477 6.162822 7.258926 6.107068 4.593173 6.050115 7.909448 6.752985 5.287587 4.683365 3.340512 9.808561 12.106486 10.285982 1.775981 1.795927 0.000000 4.980618 2.892586 4.696991 12.716157 11.820378 4.665323 8.968458 7.459917 9.892838 6.693496 11.381326 5.163745 3.436680 12.463241 3.907056 2.170985 13.072073 3.421129 1.093902 2.164203 9.221940 9.359270 7.379446 7.203410 9.716606 9.848668 7.130558 7.109318 11.715602 12.031352 11.779648 5.499087 5.002398 2.514225 14.156144 12.967014 12.734037 0.000000 C14H18Cl2N2O2 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 0 299.0679999999998 AuxInfo=1/0/N:17,7,8,9,10,16,19,11,15,14,13,20,18,12,2,1,5,6,4,3/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:38ClClO1O1NNCCCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s5s9;s3s6s10;s6;s4s5;s13;s13;s14;s1s15;s16;s2s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s15;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9632924 0.0560710 0.0543434 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= 13530 NPrTT= 66902 LenC2= 9791 LenP2D= 30141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.02D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1722.70722500745 -1721.80195752623 0.905267481219 -1722.79476977402 -0.992812247791 -1723.11252334138 -0.317753567361 -1723.09260604039 0.019917300996 -1723.16545097763 -0.072844937242 -1723.18289629896 -0.017445321334 -1723.18382257600 -0.000926277034 -1723.18391940511 -0.000096829116 -1723.18392559064 -0.000006185528 -1723.18396934388 -0.000043753241 -1723.18396796925 0.000001374630 -1723.18396984898 -0.000001879731 -1723.18396993790 -0.000000088917 -1723.18397003614 -0.000000098242 -1723.18397004192 -0.000000005781 -1723.18397004252 -0.000000000596 -1723.18397004253 -0.000000000017 -1723.18397004256 -0.000000000022 -1723.18397004 19 1.716641631367e+03 -7.226629462242e+03 2.202222637589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 Requested convergence on RMS density matrix=1.00D-08 within 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= 31878 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227803. 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= 31878 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= 1.40D-14 1.00D-09 XBig12= 4.74D+02 1.51D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.36D+02 2.49D+00. 114 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.75D-01 1.72D-01. 114 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.41D-03 5.34D-03. 74 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.62D-07 4.98D-05. 9 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.31D-11 2.88D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.97D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.580 -12.784 177.766 8.510 7.697 119.757 448.577 -42.760 362.963 8.242 34.380 198.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2546.300S 2018-02-28T14:16:18.000+01:00 -100.71835 -100.71408 -18.75519 -18.72645 -14.06517 -14.02804 -10.02445 -10.00003 -9.98962 -9.98254 -9.98197 -9.94127 -9.93576 -9.93564 -9.92685 -9.92429 -9.90860 -9.90714 -9.90375 -9.90120 -9.19729 -9.19299 -7.02342 -7.01913 -7.00921 -7.00866 -7.00491 -7.00437 -0.96985 -0.94056 -0.88550 -0.84216 -0.83805 -0.78668 -0.77256 -0.74434 -0.71165 -0.69797 -0.68420 -0.66919 -0.63516 -0.59659 -0.58852 -0.56273 -0.54389 -0.53284 -0.52217 -0.50737 -0.46233 -0.45866 -0.45213 -0.43918 -0.43295 -0.42188 -0.41634 -0.41161 -0.40322 -0.40025 -0.38683 -0.38249 -0.37792 -0.36987 -0.36753 -0.35926 -0.35271 -0.34400 -0.34173 -0.33438 -0.31895 -0.31816 -0.30956 -0.30664 -0.30133 -0.29442 -0.29271 -0.28927 -0.27059 -0.26877 -0.24093 -0.22176 -0.21601 -0.21312 -0.19848 -0.07328 -0.06417 -0.05151 -0.02263 -0.01838 0.00852 0.02684 0.04180 0.07519 0.07892 0.08364 0.09161 0.10289 0.10753 0.11288 0.11736 0.12796 0.12918 0.13400 0.14048 0.14515 0.14862 0.15217 0.15830 0.16329 0.16700 0.17574 0.17829 0.18331 0.19074 0.19387 0.20131 0.20933 0.21727 0.22300 0.23650 0.24577 0.24790 0.24957 0.25043 0.25464 0.26893 0.27082 0.28284 0.28667 0.29405 0.30350 0.31026 0.31353 0.32258 0.32456 0.32812 0.33403 0.33914 0.34649 0.35231 0.35650 0.36179 0.36660 0.37612 0.38022 0.38963 0.39278 0.39556 0.39914 0.40777 0.41899 0.42512 0.44783 0.45529 0.46728 0.47212 0.47765 0.48293 0.48959 0.49840 0.50483 0.50920 0.52176 0.55033 0.55819 0.56711 0.58940 0.59084 0.60323 0.60776 0.64156 0.65596 0.65864 0.66284 0.67799 0.68691 0.69394 0.70984 0.72560 0.75647 0.76040 0.76953 0.78299 0.80383 0.80738 0.82295 0.83171 0.86410 0.88022 0.88288 0.90387 0.90996 0.92350 0.93593 0.94855 0.95109 0.95683 0.97962 0.99027 1.00108 1.01505 1.02778 1.03561 1.05407 1.05717 1.07279 1.09222 1.10326 1.11052 1.14142 1.15777 1.16640 1.18377 1.20412 1.23209 1.25403 1.27047 1.29765 1.33754 1.39224 1.42035 1.43921 1.46581 1.67896 1.71315 5.84546 5.84820 5.88237 5.88759 5.91038 5.94727 8.73818 8.89650 22.24436 22.38996 22.41946 22.50569 22.51465 22.54900 22.57159 22.60478 22.61236 22.61996 22.65482 22.66487 22.66683 22.75283 31.46297 31.47701 41.54754 41.55314 217.63393 217.80963 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.015164 -0.007816 -0.246115 -0.272454 -0.362848 -0.467348 -0.362141 -0.361933 -0.361057 -0.558982 -0.400640 0.210756 0.535967 0.251950 -0.459099 -0.349986 -0.767931 -0.026344 -0.181610 -0.121550 0.192961 0.183649 0.201769 0.247595 0.232281 0.200371 0.210273 0.237871 0.205721 0.261252 0.295976 0.309505 0.252322 0.318696 0.255426 0.206025 0.253635 0.259019 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 Cl Cl O O N N C C C C C C C C C C C C C C -0.015164 -0.007816 -0.246115 -0.272454 -0.066872 -0.157843 0.014468 0.087432 0.071595 -0.110837 0.066332 0.210756 0.535967 0.251950 -0.206777 -0.031289 -0.052846 -0.026344 0.077408 -0.121550 0.00000 6.13693852e-01 1.92706277e+00 1.27085571e+00 3.04579859e+02 -1.27837856e+01 1.77765704e+02 8.51010828e+00 7.69691578e+00 1.19756762e+02 -10.1852 0.0011 0.0014 0.0022 0.9873 3.7003 8.8553 12.3057 18.9167 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 8.6377 12.2295 18.8696 29.3894 45.8624 59.7866 77.5498 82.6874 102.0445 110.5923 129.9062 141.0448 151.3357 156.6916 183.2065 199.4462 241.0643 250.7882 290.4209 320.6968 343.4816 347.7988 394.4981 424.5566 435.3501 439.9818 466.5378 492.1031 543.5225 567.7921 585.5389 592.8593 614.8099 643.3043 652.7094 676.2609 692.4984 729.1799 754.8607 761.1161 817.4995 836.8471 854.4530 862.8393 890.3810 910.2905 949.6566 969.0903 980.2217 985.6166 996.8629 1034.5542 1040.7687 1066.7566 1083.7861 1092.4691 1109.6653 1121.7183 1138.8963 1144.3890 1185.8326 1221.8818 1237.1906 1250.0946 1254.2590 1273.7961 1281.1113 1290.1471 1302.5876 1317.5866 1343.7968 1352.4400 1354.7540 1369.5911 1386.8078 1391.2388 1445.8268 1447.0444 1450.0311 1459.3379 1465.9374 1467.7900 1469.3456 1484.4208 1487.1423 1492.9192 1578.5245 1602.9824 1622.0884 1625.2484 2946.9459 2971.7591 2979.6212 2984.3322 2993.1653 2994.6020 2997.7708 3025.5706 3046.7427 3063.3098 3073.6919 3095.3273 3100.1134 3142.5835 3166.9833 3201.4469 3531.7462 3564.6565 7.4818 4.7983 7.1197 6.5343 4.0648 8.0388 2.2551 1.4648 3.2514 2.1540 3.9797 3.7851 2.5756 4.9237 17.3890 6.2650 5.0352 8.7587 2.9604 3.6454 5.2425 4.8182 4.3023 3.0983 5.9954 3.1438 4.7815 2.1480 1.5012 4.0983 3.6905 3.3185 2.6430 1.3137 5.8972 5.9600 3.1098 1.1977 4.4940 1.4528 1.9135 1.3264 4.6063 1.6476 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