Gaussian 09 GINC-KIMIK2019 CBGUSER 000268969 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 249.60829999999987 0 1 AuxInfo=1/0/N:18,15,17,14,13,8,12,11,9,7,5,10,6,16,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:32ClOO1N2C3C3C3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s8;s1s5;s7;s7s10;s6;s9s13;s9;s2s3s11;s2;s17;s8;s11;s11;s12;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20275.inp" -scrdir="/scratch/" chk=000268969.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 000268969 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 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 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 15 15 15 17 17 17 18 18 18 10 16 17 16 6 7 6 8 10 13 11 12 9 19 14 15 12 16 20 21 22 14 23 24 25 26 27 18 28 29 30 31 32 1.7207 1.3715 1.4652 1.2084 1.3903 1.3343 1.4263 1.4248 1.4307 1.4341 1.5044 1.436 1.3783 1.0904 1.4339 1.4932 1.37 1.5053 1.1225 1.1166 1.0963 1.3691 1.092 1.0904 1.0984 1.0999 1.1 1.5136 1.1045 1.1057 1.0967 1.0975 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 6 8 4 4 5 4 4 11 5 5 9 8 8 14 1 1 5 7 7 7 16 16 20 7 7 10 6 6 14 9 9 13 9 9 9 25 25 26 2 2 3 2 2 2 18 18 28 17 17 17 30 30 31 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 8 10 10 5 13 13 11 12 12 9 19 19 14 15 15 5 12 12 16 20 21 20 21 21 10 22 22 14 23 23 13 24 24 25 26 27 26 27 27 3 11 11 18 28 29 28 29 29 30 31 32 31 32 32 118.226 118.7325 119.2586 116.3127 124.4286 122.3967 118.1564 119.4469 116.3949 122.8753 120.7084 120.4288 119.0566 120.5146 120.0572 121.4519 118.4909 119.1243 119.3221 121.5536 113.4613 110.1334 109.2753 110.0773 108.8462 104.6641 118.1288 119.5149 122.3482 119.8887 118.0926 122.0186 120.9198 118.5432 120.537 112.846 111.3098 111.281 106.9234 106.9114 107.2603 122.6705 108.0919 129.2247 109.9277 108.4337 100.5968 112.7604 113.3976 110.9533 111.4257 111.6626 111.2223 107.704 107.3428 107.2596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 7 7 6 6 8 8 10 10 6 6 10 10 6 6 8 8 4 4 5 5 4 4 4 12 12 12 4 4 11 11 5 5 19 19 8 8 15 15 8 8 8 14 14 14 1 1 5 5 7 7 20 20 21 21 6 6 23 23 2 2 2 28 28 28 29 29 29 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 17 17 17 6 6 7 7 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 18 3 11 18 28 29 5 13 11 12 4 13 4 13 9 19 9 19 1 12 1 12 14 23 14 23 16 20 21 16 20 21 10 22 10 22 14 15 14 15 13 24 13 24 25 26 27 25 26 27 7 22 7 22 2 3 2 3 2 3 9 24 9 24 30 31 32 30 31 32 30 31 32 -0.8017 178.0028 -76.9201 46.764 163.2414 -0.0316 179.9706 -178.1369 0.1901 179.9504 -0.0517 -0.1463 179.8516 0.0418 -179.9994 -179.8531 0.1057 -179.8976 0.1755 0.0001 -179.9268 -179.9775 0.0662 0.0246 -179.9317 -138.5428 -14.6464 99.8004 43.0914 166.9878 -78.5654 -0.1595 178.8263 178.0974 -2.9167 -0.0044 179.9739 -179.9626 0.0156 -0.0237 179.9615 179.9974 -0.0174 0.2068 120.4318 -119.9821 -179.8146 -59.5896 59.9965 -179.9606 1.0841 -0.0339 -178.9892 131.5552 -49.7439 7.6283 -173.6709 -106.5486 72.1522 0.0131 -179.9718 179.9677 -0.0172 -171.454 -50.9656 68.8172 67.4247 -172.0869 -52.3042 -59.7382 60.7501 -179.4671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 8357 LenP2D= 26810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.02D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00194 0.00526 0.00794 0.00857 0.01535 0.01690 0.01719 0.01752 0.01864 0.01922 0.01960 0.01997 0.02026 0.02076 0.02114 0.02136 0.02154 0.02212 0.02396 0.04027 0.05072 0.05103 0.05528 0.05666 0.05833 0.06413 0.07166 0.07285 0.10050 0.11688 0.13519 0.13754 0.15173 0.15740 0.15979 0.16000 0.16000 0.16002 0.16005 0.16011 0.16024 0.16112 0.18117 0.21818 0.22398 0.23357 0.23591 0.24167 0.24575 0.24704 0.24748 0.25007 0.25022 0.25087 0.26979 0.28341 0.29886 0.31071 0.31654 0.31792 0.31921 0.33097 0.33208 0.33471 0.33630 0.33686 0.33780 0.33905 0.33996 0.34108 0.34209 0.34589 0.34778 0.34844 0.35714 0.36832 0.38396 0.38990 0.40029 0.40568 0.41068 0.42555 0.45935 0.47923 0.49946 0.51570 0.52409 0.56669 0.93915 RFO step: Lambda=-9.03501834D-09. 1 2 0.00087535 0.00000059 0.00000040 0.00000006 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 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 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 3.45073 2.63059 2.83469 2.37059 2.62213 2.54650 2.74592 2.70195 2.70627 2.70429 2.88271 2.71761 2.64569 2.06942 2.71710 2.86654 2.62451 2.88046 2.07698 2.09597 2.06369 2.63404 2.06763 2.07272 2.08413 2.09091 2.09084 2.89259 2.08624 2.08129 2.08967 2.08564 2.08405 2.03354 2.06477 2.08627 2.01161 2.18530 2.15268 2.06448 2.06603 2.02573 2.14710 2.10997 2.11613 2.07060 2.09646 2.07294 2.12098 2.08927 2.08580 2.06994 2.12745 1.99388 1.89399 1.90212 1.92148 1.86309 1.88645 2.06274 2.08822 2.13197 2.10629 2.04819 2.12871 2.11873 2.07429 2.09017 1.94955 1.93924 1.93956 1.88261 1.88268 1.86682 2.15535 1.92940 2.19834 1.93215 1.89185 1.80378 1.94525 1.95857 1.92638 1.91309 1.93664 1.93483 1.88814 1.88680 1.90305 -0.02328 3.10391 -1.49114 0.64744 2.69171 -0.00062 3.13992 -3.10619 0.00592 3.13832 -0.00223 -0.00376 3.13888 0.00142 -3.14141 -3.13964 0.00072 -3.13938 0.00309 0.00170 -3.13902 -3.13896 0.00196 0.00164 -3.14063 -2.28606 -0.13512 1.91528 0.88434 3.03528 -1.19750 -0.00650 3.11150 3.10422 -0.06096 0.00002 -3.14151 -3.14031 0.00134 -0.00065 3.14133 3.14088 -0.00032 -0.00270 2.10048 -2.10618 3.13895 -1.04105 1.03547 -3.13909 0.02671 0.00163 -3.11575 2.24582 -0.91062 0.10982 -3.04662 -1.93365 1.19310 -0.00021 3.14099 -3.14109 0.00010 -3.05603 -0.97172 1.14563 1.12001 -3.07886 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-0.00031 -0.00030 -0.00031 -0.00026 -0.00037 -0.00037 -0.00032 0.00015 -0.00013 0.00011 0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00003 0.00001 0.00003 0.00006 0.00000 0.00000 0.00004 0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00004 0.00008 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00004 -0.00002 0.00003 0.00005 -0.00008 -0.00003 -0.00006 -0.00006 0.00003 0.00009 0.00001 0.00005 0.00008 -0.00003 0.00003 -0.00009 -0.00004 0.00012 0.00023 0.00012 0.00010 0.00006 -0.00013 0.00006 -0.00007 0.00008 0.00009 -0.00009 0.00010 -0.00008 0.00004 0.00002 0.00003 0.00001 -0.00007 -0.00003 -0.00006 -0.00002 -0.00008 -0.00012 0.00009 0.00006 -0.00059 -0.00057 -0.00064 -0.00074 -0.00072 -0.00079 -0.00002 0.00005 0.00014 0.00020 0.00002 -0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00017 0.00017 0.00017 0.00011 0.00011 0.00012 0.00004 -0.00003 0.00000 -0.00007 -0.00109 -0.00097 -0.00108 -0.00097 -0.00110 -0.00099 -0.00004 -0.00004 0.00000 0.00000 -0.00090 -0.00078 -0.00080 -0.00082 -0.00070 -0.00072 -0.00094 -0.00081 -0.00083 3.45088 2.63046 2.83479 2.37062 2.62211 2.54646 2.74593 2.70199 2.70630 2.70430 2.88273 2.71767 2.64569 2.06942 2.71714 2.86655 2.62451 2.88051 2.07696 2.09595 2.06370 2.63406 2.06763 2.07273 2.08415 2.09092 2.09085 2.89255 2.08624 2.08128 2.08968 2.08564 2.08408 2.03354 2.06480 2.08627 2.01160 2.18531 2.15267 2.06448 2.06603 2.02578 2.14708 2.10994 2.11612 2.07060 2.09646 2.07293 2.12102 2.08924 2.08578 2.06995 2.12746 1.99385 1.89398 1.90208 1.92151 1.86317 1.88641 2.06273 2.08818 2.13202 2.10628 2.04818 2.12872 2.11874 2.07425 2.09020 1.94958 1.93926 1.93958 1.88258 1.88264 1.86681 2.15538 1.92945 2.19826 1.93212 1.89178 1.80372 1.94528 1.95866 1.92639 1.91314 1.93673 1.93480 1.88817 1.88671 1.90301 -0.02316 3.10414 -1.49101 0.64754 2.69177 -0.00075 3.13998 -3.10625 0.00600 3.13841 -0.00232 -0.00366 3.13880 0.00146 -3.14139 -3.13961 0.00073 -3.13945 0.00305 0.00163 -3.13904 -3.13904 0.00184 0.00173 -3.14057 -2.28665 -0.13570 1.91464 0.88361 3.03456 -1.19829 -0.00652 3.11155 3.10436 -0.06075 0.00004 -3.14155 -3.14028 0.00131 -0.00068 3.14131 3.14092 -0.00028 -0.00253 2.10065 -2.10601 3.13906 -1.04095 1.03558 -3.13906 0.02668 0.00163 -3.11582 2.24473 -0.91159 0.10873 -3.04759 -1.93475 1.19211 -0.00024 3.14095 -3.14109 0.00010 -3.05694 -0.97250 1.14483 1.11918 -3.07957 -0.96223 -1.05164 1.03279 -3.13306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.003763 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.557813e-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 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 15 15 15 17 17 17 18 18 18 10 16 17 16 6 7 6 8 10 13 11 12 9 19 14 15 12 16 20 21 22 14 23 24 25 26 27 18 28 29 30 31 32 1.826 1.392 1.5001 1.2545 1.3876 1.3475 1.4531 1.4298 1.4321 1.431 1.5255 1.4381 1.4 1.0951 1.4378 1.5169 1.3888 1.5243 1.0991 1.1091 1.0921 1.3939 1.0941 1.0968 1.1029 1.1065 1.1064 1.5307 1.104 1.1014 1.1058 1.1037 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 6 6 6 8 4 4 5 4 4 11 5 5 9 8 8 14 1 1 5 7 7 7 16 16 20 7 7 10 6 6 14 9 9 13 9 9 9 25 25 26 2 2 3 2 2 2 18 18 28 17 17 17 30 30 31 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 8 10 10 5 13 13 11 12 12 9 19 19 14 15 15 5 12 12 16 20 21 20 21 21 10 22 22 14 23 23 13 24 24 25 26 27 26 27 27 3 11 11 18 28 29 28 29 29 30 31 32 31 32 32 116.5135 118.3024 119.5343 115.257 125.2087 123.3392 118.2862 118.3745 116.0658 123.02 120.8924 121.2451 118.6369 120.1181 118.7705 121.5232 119.7064 119.5074 118.5988 121.8937 114.241 108.5175 108.9836 110.0924 106.7472 108.0855 118.1864 119.6461 122.1531 120.6813 117.3526 121.966 121.3942 118.848 119.7578 111.7008 111.1105 111.1285 107.8657 107.8696 106.9611 123.4922 110.5465 125.9556 110.704 108.3949 103.3487 111.4546 112.2178 110.3732 109.6122 110.9615 110.8575 108.1825 108.1058 109.0366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 7 7 6 6 8 8 10 10 6 6 10 10 6 6 8 8 4 4 5 5 4 4 4 12 12 12 4 4 11 11 5 5 19 19 8 8 15 15 8 8 8 14 14 14 1 1 5 5 7 7 20 20 21 21 6 6 23 23 2 2 2 28 28 28 29 29 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 16 16 17 17 17 6 6 7 7 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 3 11 18 28 29 5 13 11 12 4 13 4 13 9 19 9 19 1 12 1 12 14 23 14 23 16 20 21 16 20 21 10 22 10 22 14 15 14 15 13 24 13 24 25 26 27 25 26 27 7 22 7 22 2 3 2 3 2 3 9 24 9 24 30 31 32 30 31 32 30 31 -1.3338 177.8407 -85.4358 37.0956 154.2235 -0.0357 179.9042 -177.9714 0.3393 179.8123 -0.1275 -0.2154 179.8448 0.0814 -179.9894 -179.8879 0.0413 -179.8733 0.1768 0.0972 -179.8527 -179.8492 0.1123 0.0937 -179.9448 -130.9816 -7.7421 109.7377 50.6691 173.9086 -68.6116 -0.3726 178.276 177.8589 -3.4925 0.0014 -179.9954 -179.9267 0.0765 -0.0374 179.985 179.9594 -0.0181 -0.1546 120.3487 -120.6753 179.8486 -59.648 59.328 -179.8568 1.5305 0.0935 -178.5192 128.6759 -52.1746 6.2921 -174.5584 -110.7901 68.3594 -0.0118 179.9655 -179.9715 0.0058 -175.0979 -55.6755 65.6397 64.1717 -176.4059 -55.0908 -60.201 59.2214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.60829999999987 AuxInfo=1/0/N:18,15,17,14,13,8,12,11,9,7,5,10,6,16,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:32ClOO1N2C3C3C3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s8;s1s5;s7;s7s10;s6;s9s13;s9;s2s3s11;s2;s17;s8;s11;s11;s12;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.710044 0.000000 5.008429 2.265034 0.000000 4.528165 4.338694 4.313908 0.000000 2.721067 6.138463 5.294034 2.468234 0.000000 4.018779 5.589077 5.272945 1.390257 1.426350 0.000000 4.000545 3.520334 3.056019 1.334310 2.796106 2.344505 0.000000 3.091217 7.523772 6.629150 3.750297 1.424830 2.459919 4.218814 0.000000 4.468856 8.280700 7.679268 4.210257 2.432898 2.820568 5.013667 1.378276 0.000000 1.720699 5.507097 4.228592 2.807523 1.430731 2.427066 2.407064 2.526309 3.769000 0.000000 5.227447 2.330060 2.454988 2.414216 4.299729 3.704404 1.504422 5.721324 6.466956 3.792087 0.000000 2.673325 4.245492 2.953902 2.433618 2.444461 2.782134 1.435973 3.769589 4.876461 1.370017 2.555722 0.000000 5.191367 6.627869 6.603043 2.423054 2.470313 1.434123 3.641705 2.827783 2.438848 3.749154 4.833963 4.216153 0.000000 5.359420 7.874161 7.658811 3.675256 2.818122 2.426515 4.769774 2.436276 1.433901 4.246236 6.079737 5.049796 1.369096 0.000000 5.373488 9.741610 9.069250 5.702089 3.814517 4.313043 6.487561 2.505365 1.493168 5.031413 7.952050 6.242715 3.782206 2.515606 0.000000 5.456327 1.371453 1.208416 3.616994 5.120305 4.778242 2.516468 6.520642 7.408756 4.321733 1.505344 2.998332 5.991431 7.169536 8.860409 0.000000 7.495855 1.465224 2.730548 5.689729 7.273254 6.860814 4.803436 8.619003 9.444026 6.513306 3.717136 5.278225 7.926900 9.122666 10.868974 2.434859 0.000000 8.151315 2.439187 3.146860 6.628045 8.193516 7.845946 5.609451 9.572794 10.477094 7.293960 4.367042 5.978313 8.983794 10.200171 11.917224 3.101977 1.513598 0.000000 2.666866 8.108428 6.951971 4.635608 2.174460 3.443827 4.879401 1.090414 2.148222 2.772624 6.371988 4.134640 3.918196 3.431857 2.731598 7.023156 9.107644 10.004780 0.000000 6.124115 2.335172 3.316293 2.504376 4.790371 3.891520 2.164664 6.167069 6.709807 4.566703 1.122483 3.472223 4.758002 6.091912 8.201086 2.164752 3.798059 4.573123 6.944524 0.000000 5.541960 2.975576 2.881783 3.008415 4.771454 4.231607 2.149242 6.166254 6.927360 4.208539 1.116633 2.985347 5.336141 6.559803 8.394641 2.144504 4.283242 4.582315 6.779466 1.772411 0.000000 2.857601 4.070124 2.281930 3.405206 3.452638 3.877158 2.194288 4.685825 5.876897 2.164714 2.765806 1.096270 5.310793 6.131859 7.187852 2.728968 4.895743 5.404809 4.879061 3.831997 3.054929 0.000000 6.148008 6.553887 6.883767 2.617545 3.447289 2.173459 3.948247 3.919477 3.443334 4.599561 4.874421 4.819221 1.091954 2.156864 4.671602 6.106296 7.891175 8.959506 5.009859 4.551766 5.364388 5.884990 0.000000 6.413940 8.718601 8.659311 4.560847 3.908102 3.423597 5.740583 3.409251 2.176937 5.336575 6.973443 6.115592 2.140155 1.090355 2.690621 8.103758 9.978962 11.089993 4.314862 6.867470 7.443457 7.203198 2.502084 0.000000 5.042446 10.115926 9.214564 6.244996 4.065741 4.868429 6.850143 2.643856 2.170162 5.063910 8.348003 6.376043 4.604781 3.455871 1.098406 9.147914 11.174775 12.177474 2.406064 8.723355 8.769764 7.218806 5.577186 3.768310 0.000000 6.090488 10.371049 9.747430 6.169571 4.456797 4.811364 7.027030 3.236646 2.152464 5.701431 8.453732 6.867078 4.120840 2.823341 1.099927 9.482453 11.570811 12.570976 3.500075 8.662122 8.791902 7.830659 4.893568 2.731227 1.766270 0.000000 6.083858 10.094789 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22404 0.97455 1.00929 1.09010 0.92007 1.80253 1.78711 1.79934 0.22682 0.22806 0.22757 0.92617 0.73021 0.88043 0.92177 0.61164 0.89032 1.13237 0.85929 0.95178 0.87744 1.06410 1.19200 1.18219 0.24147 0.36126 0.38664 1.13243 0.85924 0.97124 0.83621 1.22505 1.09525 1.09850 0.41487 0.23812 0.35205 1.15973 0.83029 0.88542 0.75344 0.93681 1.11039 0.88745 -0.08227 0.25534 0.28183 1.17429 0.81376 0.75511 0.37528 0.92466 0.89550 0.81473 -0.16914 -0.18811 0.14648 1.17435 0.81380 0.76395 0.41171 0.87217 0.91411 0.80385 0.09182 0.07922 0.20936 1.17440 0.81401 0.76743 0.37172 0.89577 0.88120 0.78901 -0.09683 0.09344 0.20090 1.17432 0.81392 0.74773 0.56588 0.90702 0.93290 0.80172 0.14833 0.21779 0.24422 1.17439 0.81397 0.76005 0.37039 0.91279 0.90455 0.77379 -0.10774 -0.21987 0.14250 1.17437 0.81376 0.74772 0.67849 0.96768 0.81151 0.81903 0.03695 -0.02362 0.21879 1.17417 0.81411 0.72204 0.71471 0.86903 0.95315 0.89635 0.09021 0.24470 0.15266 1.17430 0.81392 0.74810 0.53334 0.93088 0.91753 0.79652 0.02872 0.15612 0.18637 1.17437 0.81397 0.75601 0.53283 0.92544 0.91808 0.77934 0.01629 0.19323 0.21561 1.17437 0.81401 0.75322 0.55092 0.93731 0.90663 0.78296 0.11505 0.09914 0.20737 1.17415 0.81429 0.72410 0.72833 0.88632 0.93898 0.92678 0.15338 0.25672 0.22359 1.17456 0.81393 0.80636 0.22206 0.83827 0.83137 0.80706 0.05570 0.06058 0.11466 1.17442 0.81421 0.75281 0.59326 0.76608 0.96650 0.85653 0.05740 0.16984 0.11425 1.17419 0.81440 0.72779 0.66977 0.89898 0.92443 0.91307 0.16617 0.20324 0.19303 0.51489 0.22628 0.49535 0.22336 0.49919 0.24819 0.50218 0.19862 0.51324 0.21994 0.51810 0.24012 0.51318 0.25536 0.50991 0.25666 0.50986 0.25646 0.51155 0.26078 0.51480 0.26265 0.51055 0.26502 0.51055 0.26000 0.50887 0.23468 0.1201 -1.0617 -0.0148 1.0685 -81.7719 -115.5073 -111.4411 0.0478 -0.6152 1.8844 21.1349 -12.6005 -8.5344 0.0478 -0.6152 1.8844 -23.6471 -62.0558 21.1498 23.6490 -48.5692 -17.1327 -13.8837 -15.9516 9.2429 -12.7023 -6565.4563 -1343.6936 -389.2583 40.4232 115.1474 6.9710 148.2590 27.5314 168.4756 -1493.9263 -1314.2006 -295.3690 69.0925 15.4547 18.6775 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 0 249.60829999999987 AuxInfo=1/0/N:18,15,17,14,13,8,12,11,9,7,5,10,6,16,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:32ClOO1N2C3C3C3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s8;s1s5;s7;s7s10;s6;s9s13;s9;s2s3s11;s2;s17;s8;s11;s11;s12;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.933375 0.000000 5.175526 2.332111 0.000000 4.655670 4.343832 4.331669 0.000000 2.821595 6.218436 5.363465 2.500607 0.000000 4.140146 5.596769 5.293977 1.387573 1.453078 0.000000 4.110721 3.586790 3.093411 1.347549 2.825218 2.348256 0.000000 3.183813 7.602543 6.706929 3.782180 1.429813 2.490805 4.252275 0.000000 4.581891 8.346117 7.761117 4.259792 2.465993 2.873086 5.069081 1.400037 0.000000 1.826049 5.628665 4.324475 2.829999 1.432097 2.436828 2.425645 2.540948 3.807040 0.000000 5.348111 2.398042 2.478414 2.439145 4.349769 3.725037 1.525462 5.775466 6.541284 3.833238 0.000000 2.773303 4.370120 3.044036 2.448684 2.466059 2.789150 1.438095 3.801558 4.930568 1.388831 2.578337 0.000000 5.298635 6.600215 6.607017 2.419750 2.477046 1.431047 3.647046 2.838018 2.469466 3.749023 4.855890 4.220180 0.000000 5.468564 7.882340 7.696934 3.701153 2.833964 2.454878 4.802297 2.442374 1.437829 4.262818 6.130017 5.078969 1.393874 0.000000 5.480297 9.830472 9.173564 5.775701 3.865312 4.389599 6.564919 2.545952 1.516910 5.086772 8.049110 6.316436 3.845500 2.555394 0.000000 5.655241 1.392048 1.254462 3.623540 5.198319 4.793869 2.561210 6.603817 7.490203 4.430013 1.524272 3.103315 5.984956 7.201170 8.966531 0.000000 7.713155 1.500053 2.769939 5.705710 7.352168 6.872362 4.875887 8.695675 9.505267 6.637318 3.796127 5.406452 7.900731 9.127447 10.950782 2.460140 0.000000 8.515953 2.493337 3.342355 6.728942 8.395893 7.958578 5.775178 9.780308 10.659323 7.552677 4.504242 6.230146 9.048086 10.306735 12.125247 3.226078 1.530695 0.000000 2.731596 8.212970 7.046711 4.670898 2.178163 3.476528 4.914456 1.095088 2.167476 2.788169 6.428483 4.168816 3.933064 3.442567 2.764356 7.126554 9.210887 10.250796 0.000000 6.220024 2.409124 3.338362 2.477025 4.797527 3.863834 2.144760 6.176198 6.736336 4.569793 1.099088 3.463236 4.734639 6.096163 8.252164 2.163899 3.909038 4.684084 6.958322 0.000000 5.564641 3.041414 2.832380 3.092762 4.813951 4.294750 2.158240 6.216844 7.028832 4.192191 1.109140 2.927036 5.432196 6.670680 8.515384 2.127888 4.345184 4.709168 6.809120 1.787472 0.000000 2.924127 4.243644 2.423810 3.417519 3.466329 3.879890 2.194166 4.711473 5.924972 2.176179 2.785674 1.092060 5.310678 6.155839 7.254499 2.876528 5.078475 5.724601 4.907274 3.832530 2.946090 0.000000 6.257485 6.485329 6.864256 2.603345 3.457018 2.164226 3.946809 3.931948 3.472240 4.599648 4.885443 4.818477 1.094142 2.180563 4.734946 6.067919 7.827251 8.967333 5.026915 4.519536 5.478788 5.880596 0.000000 6.532386 8.698411 8.685507 4.577893 3.930744 3.447603 5.768562 3.429475 2.189117 5.359548 7.015133 6.145931 2.159533 1.096838 2.742069 8.117158 9.954554 11.159806 4.342303 6.860950 7.561051 7.229043 2.517644 0.000000 5.107433 10.201830 9.305462 6.297017 4.089708 4.922495 6.902781 2.662063 2.180492 5.093975 8.421273 6.424918 4.647846 3.481974 1.102876 9.244637 11.253985 12.393560 2.418092 8.752596 8.846900 7.260478 5.623231 3.816294 0.000000 6.199358 10.459126 9.865589 6.243845 4.509360 4.889025 7.105062 3.277712 2.175842 5.757770 8.550483 6.941336 4.189560 2.868525 1.106462 9.593250 11.657519 12.785370 3.534972 8.700499 8.927446 7.898783 4.963610 2.790281 1.785870 0.000000 6.200400 10.169091 9.652505 6.245698 4.510955 4.889939 7.108271 3.279727 2.176039 5.759369 8.564094 6.943504 4.188672 2.866624 1.106424 9.411320 11.236769 12.494998 3.537518 8.690127 9.136233 7.895506 4.962134 2.786429 1.785883 1.778397 0.000000 7.156740 2.124647 2.450480 5.773593 7.081986 6.795687 4.861704 8.365456 9.258045 6.270523 4.051362 5.128907 7.896237 9.027450 10.651427 2.582163 1.103988 2.190435 8.778527 4.374703 4.666018 4.713509 7.959054 9.902520 10.866433 11.429726 10.921605 0.000000 8.470093 2.055735 3.758144 6.094800 7.861140 7.253103 5.465667 9.166413 9.857498 7.300173 4.429702 6.139915 8.136399 9.369745 11.288659 3.278456 1.101371 2.197952 9.748734 4.301399 5.087170 5.946327 7.954310 10.115758 11.661912 12.001168 11.482312 1.810636 0.000000 9.267885 3.447038 4.152737 7.714637 9.290966 8.905299 6.759542 10.646934 11.544995 8.414266 5.555215 7.129483 9.992605 11.225286 12.987667 4.203280 2.168438 1.105808 11.074923 5.737512 5.792349 6.569949 9.923040 12.077085 13.226088 13.692419 13.317497 2.554262 2.538431 0.000000 9.143416 2.726060 4.020628 6.892505 8.787488 8.202707 6.045115 10.198260 10.996821 8.041197 4.631806 6.688202 9.208033 10.525349 12.491551 3.622141 2.183997 1.103672 10.748137 4.614387 4.730360 6.275536 9.013002 11.325961 12.832833 13.082693 12.873404 3.107644 2.551706 1.789573 0.000000 7.975080 2.803320 2.877626 6.645074 8.130204 7.833271 5.545224 9.514541 10.490720 7.154588 4.318728 5.813787 9.025513 10.249293 11.945100 3.048565 2.182052 1.102834 9.905915 4.723653 4.334789 5.165370 9.045189 11.161830 12.140867 12.590399 12.397135 2.514254 3.110916 1.788027 1.796760 0.000000 0.7640776 0.1674683 0.1429081 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 8324 LenP2D= 26594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.28D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1205.74684549607 -1205.77079935973 -0.023953863659 -1205.98596335310 -0.215163993367 -1205.23382158712 0.752141765973 -1206.02398968449 -0.790168097369 -1206.10069328221 -0.076703597721 -1206.10305860805 -0.002365325837 -1206.10318528786 -0.000126679814 -1206.10323632546 -0.000051037600 -1206.10324134917 -0.000005023709 -1206.10323099290 0.000010356274 -1206.10323113510 -0.000000142202 -1206.10323115202 -0.000000016923 -1206.10323140851 -0.000000256492 -1206.10323143405 -0.000000025535 -1206.10323143475 -0.000000000704 -1206.10323143483 -0.000000000074 -1206.10323143481 0.000000000015 -1206.10323143 18 1.202060336181e+03 -5.511072567492e+03 1.763509307153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.72473230e-02 -4.17695820e-01 -5.81721674e-03 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 17 8 8 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 0.011311423 0.042649634 -0.017725551 0.001754017 -0.019047928 0.005967130 -0.001598602 0.065167555 -0.026811231 0.008063147 -0.011330348 0.002130252 0.002897673 0.006019291 -0.002966936 -0.009560853 -0.011673479 0.006303838 0.002244332 0.006576258 -0.001084388 -0.008661697 0.008098091 -0.001021101 0.007328969 -0.008577385 0.001612781 0.003743244 -0.028005160 0.009369113 -0.000885900 -0.013566628 0.016246262 -0.017235068 -0.002373878 0.005139978 -0.019040197 -0.001423877 0.004401091 0.014018172 0.003096431 -0.004058554 0.011151457 0.003080868 -0.003491609 0.001893084 -0.050856041 0.026178387 -0.001877355 -0.008291914 -0.006571976 -0.006271340 0.008840448 0.003349215 0.001369128 0.002179127 -0.001064221 0.003244356 0.013365279 -0.005073513 -0.000212941 0.001903964 -0.004706548 0.002557374 -0.001686649 0.000299405 -0.001970374 -0.000490023 0.000606862 0.002762048 -0.003178408 0.000587644 -0.000814429 0.003494057 -0.001067718 0.002837585 -0.001774531 0.003168350 0.001744177 -0.003640005 -0.002187077 -0.002843319 0.000438805 -0.001144759 -0.004557973 0.004824861 -0.003950699 -0.004297865 -0.000623069 -0.004038651 -0.000591338 -0.004622791 0.002736728 0.001499069 0.001427442 -0.001132505 0.065167555 0.012450969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1206.11717904597 -1206.11729537498 -0.000116329009 -1206.11729387774 0.000001497237 -1206.11731244961 -0.000018571875 -1206.11731056027 0.000001889340 -1206.11731301681 -0.000002456536 -1206.11731301223 0.000000004581 -1206.11731303001 -0.000000017777 -1206.11731303037 -0.000000000364 -1206.11731303050 -0.000000000132 -1206.11731303053 -0.000000000025 -1206.11731303051 0.000000000017 -1206.11731303 12 1.201190632830e+03 -5.468288683522e+03 1.742656220084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 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 -100.710696 -18.810671 -18.765815 -14.003535 -10.036163 -9.981051 -9.961721 -9.959624 -9.951318 -9.937271 -9.929313 -9.922386 -9.921966 -9.916741 -9.914667 -9.913736 -9.900287 -9.897645 -9.189682 -7.015328 -7.001904 -7.001298 -1.011809 -0.934678 -0.878715 -0.804805 -0.783216 -0.733596 -0.716705 -0.707719 -0.687664 -0.675371 -0.630747 -0.593854 -0.585301 -0.552619 -0.540427 -0.502391 -0.488589 -0.464881 -0.456180 -0.448286 -0.430598 -0.417697 -0.405116 -0.399943 -0.398433 -0.394201 -0.385389 -0.381423 -0.374180 -0.369291 -0.357440 -0.349312 -0.347731 -0.337150 -0.327480 -0.322395 -0.318277 -0.313603 -0.300936 -0.294142 -0.275183 -0.261888 -0.257224 -0.235230 -0.231249 -0.214148 -0.211768 -0.089533 -0.060620 -0.049810 -0.023264 -0.021298 0.026788 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1.271050 1.326264 1.362930 1.388743 1.434756 1.474155 1.660710 1.705850 5.873602 5.907105 5.928695 8.855099 22.269785 22.417834 22.474239 22.481041 22.539456 22.564727 22.602444 22.608809 22.630653 22.644522 22.664727 22.712304 22.745322 22.777710 31.552797 41.498683 41.532128 217.764136 137.016833 29.115809 29.117093 22.045379 15.957378 15.955105 15.955867 15.959679 15.953650 15.952735 15.956108 15.952626 15.954154 15.954707 15.953516 15.953957 15.955872 15.956899 21.398209 20.479285 20.497377 20.497639 2.487003 2.813968 1.798019 2.258279 1.671513 1.601572 2.228484 1.568440 1.593727 1.594104 1.584428 1.616542 1.573712 1.649448 1.618784 1.710713 1.394099 1.408632 1.416733 1.304407 1.629988 1.511627 1.460833 1.381346 1.461305 1.349196 1.076855 1.379765 1.572736 1.111837 1.428330 1.279108 1.430484 1.460520 1.455871 1.593956 1.538857 1.428951 1.467917 1.628283 2.390615 2.309923 1.819415 2.212969 1.415675 1.917537 1.448931 1.612790 1.611331 2.196894 1.604305 2.715920 1.713363 2.166329 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2.791821 3.001154 2.888714 2.938366 4.100711 5.059613 5.264763 16.517754 16.578214 16.512089 34.889374 57.410537 57.404501 57.408333 57.406617 57.409081 57.408492 57.403488 57.380714 57.398205 57.388379 57.395268 57.399914 57.394101 57.380640 80.068033 105.849525 105.842522 561.988642 1.201190632830D+03 PT3270.200S 2018-02-28T22:33:51.000+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 Cl O O 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 0.006165 -0.248546 -0.222963 -0.018434 0.457439 -0.134323 0.108959 -0.553825 0.475185 -0.244684 -0.631140 -0.285808 -0.325177 -0.340964 -0.826638 0.275449 -0.265294 -0.685065 0.258830 0.281295 0.252624 0.299194 0.266824 0.241787 0.231464 0.233422 0.233680 0.227669 0.222543 0.224432 0.229447 0.256453 0.00000 -9.98105 -9.96172 -9.95962 -9.95132 -9.93727 -9.92931 -9.92239 -9.92197 -9.91674 -9.91467 -9.91374 -9.90029 -9.89764 -9.18968 -7.01533 -7.00190 -7.00130 -1.01181 -0.93468 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97486 1.00969 1.09070 0.92617 1.80201 1.78590 1.79950 0.22724 0.22869 0.22793 0.91493 0.70796 0.87793 0.93932 0.64973 0.91773 1.13244 0.85924 0.95572 0.89250 1.06198 1.17077 1.17384 0.26299 0.35784 0.38833 1.13253 0.85917 0.97455 0.85864 1.21521 1.06822 1.09566 0.42830 0.26228 0.36009 1.15976 0.83026 0.88745 0.75962 0.93622 1.10414 0.88335 -0.06128 0.24444 0.28197 1.17432 0.81379 0.75511 0.39755 0.92208 0.88665 0.81019 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0.81441 0.72782 0.67485 0.88192 0.92573 0.91133 0.14737 0.21280 0.19316 0.51234 0.22946 0.50467 0.21574 0.50250 0.24676 0.50375 0.19835 0.51201 0.22308 0.51511 0.24790 0.51099 0.25816 0.50712 0.25994 0.50715 0.25982 0.51014 0.25310 0.51579 0.25739 0.50684 0.27350 0.50848 0.26299 0.50841 0.24319 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 Cl O O 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 -0.048148 -0.255652 -0.254646 -0.025934 0.475100 -0.131715 0.122043 -0.546903 0.451439 -0.209431 -0.617499 -0.284572 -0.320875 -0.340560 -0.811816 0.283754 -0.266321 -0.663597 0.258205 0.279594 0.250739 0.297901 0.264917 0.236994 0.230849 0.232937 0.233034 0.236755 0.226822 0.219656 0.228526 0.248406 0.00000 3.69274611e-02 -6.06621811e-01 3.11860654e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0939 -1.5419 0.0793 1.5468 -79.9848 -116.4541 -111.8863 -0.4254 -0.4155 2.7505 22.7902 -13.6790 -9.1112 -0.4254 -0.4155 2.7505 -34.5604 -76.5352 17.7056 20.8385 -57.8151 -24.6972 -17.1637 -19.4503 9.2566 -14.2598 -6629.9335 -1450.6462 -404.0580 28.3529 150.1291 -30.5083 142.5889 45.1055 162.2193 -1541.7381 -1342.7326 -313.9537 76.3552 18.8557 9.3265 0 -1206.117313 1.925E-9 1.106E-5 16.9439896,-10.1700361,-6.7739535,-0.3162651,-0.3089246,2.0449213 C01 [X(C14H14Cl1N1O2)] 0.0369275 -0.6066218 0.0311861 @ 0.000007476 0.000018218 -0.000003110 0.000037217 0.000019568 0.000016383 0.000002163 0.000017852 -0.000004071 -0.000007025 0.000011556 -0.000011767 -0.000007431 -0.000018040 0.000001661 0.000005276 0.000009886 0.000013982 0.000001740 -0.000032868 0.000025131 0.000006278 0.000001391 -0.000003127 0.000005483 0.000013284 -0.000001849 -0.000012469 -0.000001104 0.000001940 0.000014686 0.000001748 0.000000563 0.000002349 0.000010370 -0.000010460 -0.000005578 -0.000008482 -0.000005943 -0.000002110 -0.000009694 0.000002257 -0.000004712 -0.000005470 0.000002740 -0.000035438 -0.000034577 -0.000008881 -0.000033016 0.000011709 -0.000015172 0.000009915 -0.000021315 -0.000001972 0.000000578 0.000000436 0.000001437 -0.000002862 0.000003733 0.000000979 0.000002178 -0.000007618 0.000001635 -0.000000508 -0.000001527 0.000003912 -0.000002826 -0.000000531 -0.000001691 0.000003645 0.000000398 -0.000002483 0.000004159 0.000002429 -0.000000099 0.000002647 -0.000002072 -0.000000377 0.000002598 0.000000636 -0.000004661 0.000000691 -0.000000110 -0.000002399 0.000006961 -0.000000543 0.000002575 0.000000430 0.000012783 -0.000001751 -0.000003644 0.000002119 -0.000001248 0.000001151 0.000005833 0.000005869 249.60829999999987 AuxInfo=1/0/N:18,15,17,14,13,8,12,11,9,7,5,10,6,16,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:32ClOO1N2C3C3C3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s8;s1s5;s7;s7s10;s6;s9s13;s9;s2s3s11;s2;s17;s8;s11;s11;s12;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000268969 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:18,15,17,14,13,8,12,11,9,7,5,10,6,16,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:32ClOO1N2C3C3C3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s8;s1s5;s7;s7s10;s6;s9s13;s9;s2s3s11;s2;s17;s8;s11;s11;s12;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21055.inp" -scrdir="/scratch/" chk=000268969-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 000268969 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 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| 0.000150 0.000039 0.110303 0.030488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.433636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.3244688922 216 500 216 69 69 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 32 32 32 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 0 249.60829999999987 AuxInfo=1/0/N:18,15,17,14,13,8,12,11,9,7,5,10,6,16,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:32ClOO1N2C3C3C3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s8;s1s5;s7;s7s10;s6;s9s13;s9;s2s3s11;s2;s17;s8;s11;s11;s12;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.933376 0.000000 5.175526 2.332111 0.000000 4.655670 4.343832 4.331669 0.000000 2.821596 6.218436 5.363464 2.500607 0.000000 4.140146 5.596770 5.293977 1.387573 1.453077 0.000000 4.110721 3.586791 3.093411 1.347549 2.825217 2.348256 0.000000 3.183813 7.602544 6.706929 3.782181 1.429813 2.490805 4.252275 0.000000 4.581891 8.346118 7.761116 4.259792 2.465994 2.873086 5.069081 1.400037 0.000000 1.826049 5.628665 4.324475 2.829999 1.432097 2.436829 2.425645 2.540948 3.807041 0.000000 5.348111 2.398042 2.478414 2.439145 4.349769 3.725038 1.525463 5.775466 6.541284 3.833238 0.000000 2.773303 4.370121 3.044037 2.448684 2.466058 2.789150 1.438095 3.801558 4.930568 1.388830 2.578338 0.000000 5.298635 6.600215 6.607016 2.419750 2.477045 1.431047 3.647046 2.838019 2.469466 3.749023 4.855890 4.220179 0.000000 5.468564 7.882341 7.696934 3.701153 2.833964 2.454878 4.802297 2.442375 1.437830 4.262819 6.130018 5.078969 1.393875 0.000000 5.480298 9.830472 9.173564 5.775701 3.865313 4.389598 6.564919 2.545953 1.516910 5.086773 8.049110 6.316436 3.845501 2.555394 0.000000 5.655242 1.392048 1.254462 3.623540 5.198319 4.793870 2.561211 6.603817 7.490203 4.430014 1.524272 3.103316 5.984956 7.201171 8.966532 0.000000 7.713155 1.500053 2.769939 5.705710 7.352167 6.872363 4.875887 8.695675 9.505267 6.637317 3.796127 5.406452 7.900731 9.127447 10.950782 2.460140 0.000000 8.515953 2.493337 3.342355 6.728942 8.395893 7.958579 5.775178 9.780308 10.659323 7.552677 4.504242 6.230146 9.048086 10.306735 12.125247 3.226078 1.530695 0.000000 2.731597 8.212971 7.046711 4.670898 2.178164 3.476528 4.914456 1.095087 2.167476 2.788169 6.428483 4.168816 3.933064 3.442567 2.764356 7.126555 9.210886 10.250796 0.000000 6.220025 2.409124 3.338362 2.477025 4.797526 3.863834 2.144761 6.176198 6.736336 4.569793 1.099088 3.463236 4.734638 6.096163 8.252164 2.163899 3.909038 4.684084 6.958322 0.000000 5.564641 3.041414 2.832381 3.092762 4.813950 4.294750 2.158240 6.216843 7.028832 4.192190 1.109140 2.927036 5.432195 6.670680 8.515383 2.127889 4.345185 4.709168 6.809119 1.787472 0.000000 2.924127 4.243645 2.423810 3.417519 3.466329 3.879890 2.194165 4.711473 5.924971 2.176179 2.785673 1.092060 5.310677 6.155839 7.254499 2.876528 5.078475 5.724602 4.907274 3.832529 2.946090 0.000000 6.257485 6.485330 6.864256 2.603345 3.457018 2.164227 3.946810 3.931949 3.472240 4.599649 4.885444 4.818477 1.094142 2.180563 4.734946 6.067919 7.827251 8.967333 5.026916 4.519536 5.478788 5.880596 0.000000 6.532387 8.698411 8.685507 4.577894 3.930744 3.447604 5.768563 3.429475 2.189118 5.359549 7.015134 6.145931 2.159534 1.096838 2.742068 8.117158 9.954554 11.159806 4.342304 6.860950 7.561051 7.229043 2.517644 0.000000 5.107433 10.201830 9.305461 6.297017 4.089708 4.922494 6.902781 2.662063 2.180491 5.093975 8.421273 6.424917 4.647847 3.481974 1.102877 9.244637 11.253984 12.393560 2.418091 8.752595 8.846899 7.260477 5.623231 3.816294 0.000000 6.199358 10.459126 9.865588 6.243845 4.509360 4.889024 7.105061 3.277712 2.175842 5.757770 8.550483 6.941335 4.189559 2.868524 1.106461 9.593250 11.657519 12.785370 3.534972 8.700498 8.927445 7.898782 4.963610 2.790281 1.785871 0.000000 6.200400 10.169091 9.652505 6.245697 4.510955 4.889938 7.108271 3.279728 2.176039 5.759369 8.564094 6.943504 4.188672 2.866624 1.106424 9.411320 11.236768 12.494998 3.537518 8.690127 9.136232 7.895505 4.962134 2.786429 1.785884 1.778397 0.000000 7.156740 2.124648 2.450479 5.773593 7.081985 6.795688 4.861703 8.365456 9.258045 6.270523 4.051361 5.128907 7.896237 9.027451 10.651427 2.582162 1.103988 2.190435 8.778527 4.374703 4.666018 4.713509 7.959055 9.902520 10.866433 11.429726 10.921604 0.000000 8.470093 2.055735 3.758143 6.094800 7.861139 7.253103 5.465667 9.166412 9.857497 7.300172 4.429701 6.139915 8.136399 9.369745 11.288658 3.278455 1.101371 2.197952 9.748734 4.301399 5.087169 5.946326 7.954310 10.115757 11.661911 12.001167 11.482311 1.810636 0.000000 9.267885 3.447038 4.152738 7.714638 9.290966 8.905300 6.759543 10.646934 11.544995 8.414267 5.555215 7.129484 9.992605 11.225287 12.987668 4.203279 2.168439 1.105808 11.074923 5.737512 5.792349 6.569950 9.923041 12.077086 13.226088 13.692419 13.317497 2.554263 2.538431 0.000000 9.143416 2.726059 4.020628 6.892505 8.787488 8.202708 6.045116 10.198260 10.996821 8.041197 4.631806 6.688203 9.208033 10.525349 12.491551 3.622140 2.183998 1.103673 10.748137 4.614388 4.730360 6.275536 9.013002 11.325961 12.832833 13.082693 12.873403 3.107644 2.551706 1.789574 0.000000 7.975080 2.803319 2.877626 6.645074 8.130203 7.833271 5.545224 9.514541 10.490720 7.154587 4.318727 5.813787 9.025513 10.249294 11.945100 3.048564 2.182052 1.102834 9.905915 4.723653 4.334790 5.165370 9.045189 11.161830 12.140866 12.590398 12.397135 2.514254 3.110916 1.788027 1.796761 0.000000 C14H14ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:18,15,17,14,13,8,12,11,9,7,5,10,6,16,1,4,3,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:32ClOO1N2C3C3C3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s8;s1s5;s7;s7s10;s6;s9s13;s9;s2s3s11;s2;s17;s8;s11;s11;s12;s13;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7640775 0.1674682 0.1429081 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 8324 LenP2D= 26594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.28D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1205.77328025297 -1205.73348434975 0.039795903219 -1205.96474739001 -0.231263040263 -1205.95714239553 0.007604994478 -1206.09491246322 -0.137770067685 -1206.11419945933 -0.019286996111 -1206.11652457138 -0.002325112049 -1206.11715679269 -0.000632221314 -1206.11719402382 -0.000037231132 -1206.11719707204 -0.000003048218 -1206.11729822088 -0.000101148837 -1206.11729814492 0.000000075961 -1206.11729835642 -0.000000211498 -1206.11729846906 -0.000000112642 -1206.11729850066 -0.000000031603 -1206.11729850235 -0.000000001684 -1206.11729850248 -0.000000000138 -1206.11729850251 -0.000000000025 -1206.11729850254 -0.000000000034 -1206.11729850 19 1.201190707445e+03 -5.468288774841e+03 1.742656300001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753476. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 5.48D+02 1.44D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.65D+02 3.24D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 6.88D-01 7.58D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 2.77D-04 1.33D-03. 74 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 4.05D-08 2.47D-05. 12 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 6.96D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.89D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.878 10.605 183.176 -16.401 2.478 97.084 453.593 18.334 410.286 -48.010 10.185 156.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1904.300S 2018-02-28T22:41:55.000+01:00 -100.71070 -18.81067 -18.76582 -14.00353 -10.03616 -9.98105 -9.96172 -9.95962 -9.95131 -9.93726 -9.92931 -9.92239 -9.92196 -9.91674 -9.91467 -9.91373 -9.90029 -9.89764 -9.18968 -7.01533 -7.00191 -7.00130 -1.01181 -0.93468 -0.87871 -0.80480 -0.78321 -0.73360 -0.71670 -0.70772 -0.68766 -0.67537 -0.63075 -0.59385 -0.58530 -0.55262 -0.54043 -0.50239 -0.48859 -0.46488 -0.45618 -0.44828 -0.43060 -0.41770 -0.40511 -0.39994 -0.39843 -0.39420 -0.38539 -0.38142 -0.37418 -0.36929 -0.35744 -0.34931 -0.34773 -0.33715 -0.32748 -0.32239 -0.31828 -0.31360 -0.30094 -0.29414 -0.27518 -0.26189 -0.25722 -0.23523 -0.23125 -0.21415 -0.21176 -0.08953 -0.06061 -0.04981 -0.02326 -0.02130 0.02679 0.04904 0.08702 0.09299 0.09547 0.10063 0.11280 0.12179 0.12843 0.13459 0.13932 0.14679 0.15333 0.15454 0.15819 0.16284 0.17037 0.17235 0.17403 0.18076 0.18608 0.19218 0.19720 0.21038 0.21549 0.22435 0.23967 0.24290 0.25048 0.25404 0.25735 0.26299 0.26778 0.27530 0.28344 0.29381 0.30131 0.30873 0.31791 0.32315 0.32819 0.33299 0.33735 0.34632 0.35211 0.35545 0.36052 0.36956 0.37597 0.38271 0.38808 0.39483 0.39969 0.40385 0.40827 0.42435 0.42925 0.44026 0.45999 0.46969 0.47680 0.49462 0.50177 0.51404 0.51588 0.52249 0.53397 0.55481 0.55927 0.60381 0.61298 0.62992 0.64324 0.64871 0.66500 0.68247 0.69232 0.70357 0.71088 0.74720 0.76606 0.79061 0.79691 0.81137 0.81783 0.82857 0.84726 0.85923 0.87353 0.89007 0.92024 0.93181 0.94475 0.96056 0.96665 0.97771 0.99757 1.00910 1.02321 1.04437 1.05976 1.07367 1.07538 1.08229 1.12065 1.12149 1.13902 1.14422 1.16853 1.18641 1.19644 1.26032 1.27107 1.32629 1.36295 1.38876 1.43476 1.47416 1.66071 1.70586 5.87360 5.90711 5.92869 8.85511 22.26979 22.41784 22.47424 22.48104 22.53946 22.56473 22.60245 22.60881 22.63065 22.64452 22.66473 22.71231 22.74532 22.77771 31.55280 41.49868 41.53213 217.76414 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 Cl O O 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 -0.048121 -0.255667 -0.254644 -0.025970 0.475107 -0.131711 0.122239 -0.546893 0.451410 -0.209514 -0.617581 -0.284723 -0.320896 -0.340476 -0.811788 0.283815 -0.266346 -0.663527 0.258224 0.279599 0.250728 0.297957 0.264899 0.236972 0.230833 0.232925 0.233032 0.236758 0.226814 0.219641 0.228509 0.248398 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 Cl O O N C C C C C C C C C C C C C C -0.048121 -0.255667 -0.254644 -0.025970 0.475107 -0.131711 0.122239 -0.288669 0.451410 -0.209514 -0.087254 0.013234 -0.055997 -0.103505 -0.114998 0.283815 0.197225 0.033020 0.00000 -3.08470257e-02 -5.94603016e-01 1.25900810e-01 2.71877687e+02 1.06051619e+01 1.83176478e+02 -1.64013880e+01 2.47763368e+00 9.70841979e+01 -6.6118 -5.3974 0.0009 0.0015 0.0017 7.5440 12.9406 24.0216 46.2922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3685 23.8441 46.2500 68.4840 81.4594 97.2047 108.2206 142.8433 168.8383 181.8277 192.8354 208.5461 229.0009 278.9233 311.3261 334.6116 367.7265 381.3909 403.6423 421.4748 468.6391 484.7407 524.3747 530.4717 549.8554 595.1281 631.8298 653.8168 681.6227 721.6564 782.5940 792.4031 805.4798 813.6530 837.0776 840.7566 889.9657 900.1361 903.0080 930.8376 957.0726 980.7446 983.4642 1009.0026 1014.7968 1049.6640 1093.6881 1104.0562 1124.1547 1152.5533 1156.9812 1208.7057 1209.9578 1254.0978 1267.5228 1277.2543 1282.1655 1314.2532 1337.2386 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