Gaussian 09 GINC-KIMIK2027 CBGUSER 000084190 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 187.56209999999993 0 1 AuxInfo=1/0/N:12,13,10,6,5,9,11,7,8,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClO1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s3;s2s3s4;s7;s7;s1s9;s10;s11s12;s5;s5;s6;s6;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29376.inp" -scrdir="/scratch/" chk=000084190.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000084190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 13 11 8 5 7 8 6 8 18 6 14 15 16 17 9 10 11 19 12 20 13 13 21 22 1.7211 1.2239 1.4539 1.4249 1.4203 1.4341 1.4064 1.0151 1.5181 1.0956 1.0947 1.094 1.0932 1.3949 1.3948 1.3947 1.0862 1.3948 1.0814 1.3949 1.3949 1.0862 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 3 6 6 14 4 4 4 5 5 16 3 3 9 2 2 3 7 7 11 7 7 12 1 1 9 10 10 13 11 11 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 8 8 18 18 6 14 15 14 15 15 5 16 17 16 17 17 9 10 10 3 4 4 11 19 19 12 20 20 9 13 13 13 21 21 12 22 22 122.4504 110.294 127.1997 112.2355 124.1792 123.4563 105.2806 108.9926 111.1181 110.9344 110.4725 109.9543 104.4239 108.2106 109.8661 111.9776 112.8377 109.3285 120.0318 119.9602 120.0079 129.4699 123.6721 106.8567 119.9958 121.5951 118.4085 119.9873 123.7883 116.2244 120.0271 119.9688 120.0042 120.0134 120.055 119.9315 119.9914 120.8149 119.1937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 8 8 5 5 7 7 8 8 8 18 18 18 6 6 18 18 3 3 3 14 14 14 15 15 15 3 3 10 10 3 3 9 9 7 7 19 19 7 7 20 20 1 1 9 9 10 10 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 14 15 6 14 15 9 10 9 10 2 4 2 4 5 16 17 5 16 17 2 3 2 3 4 16 17 4 16 17 4 16 17 11 19 11 19 12 20 12 20 1 13 1 13 13 21 13 21 12 22 12 22 11 22 11 22 -174.6364 66.3019 -55.0194 7.8996 -111.1621 127.5166 3.0651 -177.0104 -179.9214 0.0031 176.499 -3.08 -0.8142 179.6068 8.1649 -111.2687 129.4331 -175.8471 64.7193 -54.5789 176.9128 -3.4777 0.891 -179.4995 -9.4528 107.4043 -128.7307 108.3048 -134.8381 -10.9731 -129.4974 -12.6403 111.2247 179.915 -0.3631 -0.0095 179.7125 -179.9198 0.0174 0.0047 179.9419 179.9833 0.019 0.2526 -179.7117 -0.0095 179.9897 -179.9513 0.0479 -179.9881 0.0301 -0.0238 179.9944 0.0191 -179.9989 -179.9802 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4649 LenP2D= 16004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.93D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00444 0.00922 0.01245 0.01348 0.01430 0.01917 0.02154 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02166 0.03329 0.04371 0.04977 0.05858 0.06407 0.08283 0.08347 0.08710 0.11002 0.14161 0.15827 0.15991 0.16005 0.16012 0.19161 0.21949 0.22383 0.23563 0.24554 0.24953 0.25061 0.25198 0.27403 0.28291 0.30858 0.34217 0.34282 0.34408 0.34708 0.35219 0.35252 0.35402 0.35588 0.35958 0.40859 0.41762 0.42137 0.42355 0.42858 0.45156 0.45930 0.46215 0.46493 0.48218 0.54023 0.89247 RFO step: Lambda=-2.60531494D-06. 1 2 3 0.00126670 0.00000302 0.00000000 0.00000330 0.00000232 0.00000232 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.46264 2.38278 2.79838 2.67555 2.69061 2.76908 2.63211 1.92114 2.95143 2.09190 2.08687 2.09200 2.08642 2.69340 2.69522 2.65448 2.06312 2.65970 2.06209 2.65332 2.67678 2.06985 2.06482 2.12654 1.94368 2.20906 1.99651 2.17986 2.09672 1.82056 1.92692 1.93561 1.94707 1.94394 1.88990 1.78535 1.94867 1.95491 1.94052 1.94356 1.89050 2.07525 2.12908 2.07884 2.23021 2.19575 1.85722 2.07757 2.12503 2.08057 2.08961 2.08088 2.11266 2.05572 2.07893 2.14854 2.12816 2.07692 2.07811 2.04364 2.11559 2.12395 -3.07767 1.11170 -0.98311 0.15298 -1.94083 2.24755 -0.00329 3.13371 3.03498 -0.11120 3.09078 -0.05087 0.04341 -3.09824 0.17411 -1.90237 2.25712 -3.12038 1.08632 -1.03737 3.05585 -0.08569 0.05919 -3.08235 -0.18605 1.89616 -2.27702 1.89414 -2.30683 -0.19682 -2.27500 -0.19278 1.91723 3.13307 -0.01348 -0.00406 3.13257 -3.13461 0.01603 0.00238 -3.13016 -3.14115 0.00211 0.00527 -3.13465 0.00138 -3.14129 3.13376 -0.00891 -3.13835 0.00228 0.00156 -3.14100 -0.00332 3.13924 3.13935 -0.00127 -0.00049 -0.00024 0.00024 -0.00013 -0.00003 0.00051 0.00009 0.00003 -0.00009 0.00014 0.00008 0.00016 0.00013 -0.00006 0.00002 0.00020 0.00016 0.00020 0.00007 0.00026 0.00002 0.00004 0.00013 -0.00004 0.00031 -0.00027 0.00011 -0.00001 -0.00011 -0.00012 0.00006 0.00007 0.00002 0.00002 -0.00005 -0.00005 0.00006 0.00007 0.00002 -0.00005 -0.00004 -0.00014 0.00000 0.00013 0.00007 0.00019 -0.00026 0.00006 -0.00003 -0.00004 -0.00010 0.00009 0.00001 0.00008 0.00012 -0.00020 0.00000 0.00000 -0.00001 0.00010 -0.00005 -0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00006 0.00005 -0.00005 0.00006 0.00010 0.00008 0.00004 -0.00001 -0.00004 -0.00007 0.00002 -0.00009 0.00012 0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00005 0.00000 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00061 -0.00010 -0.00002 0.00021 0.00011 0.00004 0.00019 0.00001 0.00008 0.00002 0.00000 0.00004 0.00003 0.00001 -0.00002 0.00017 0.00002 0.00015 -0.00001 0.00010 -0.00001 0.00000 0.00007 0.00003 -0.00004 0.00003 -0.00007 0.00000 0.00015 0.00010 -0.00015 -0.00002 0.00007 0.00006 -0.00005 0.00000 -0.00008 -0.00004 0.00019 0.00005 -0.00010 0.00005 0.00000 -0.00005 0.00004 -0.00008 0.00003 0.00023 -0.00010 -0.00013 -0.00003 0.00019 -0.00016 0.00021 0.00011 -0.00032 -0.00001 0.00003 -0.00002 0.00018 -0.00009 -0.00009 -0.00014 -0.00021 -0.00003 -0.00053 -0.00059 -0.00041 0.00017 0.00041 0.00062 0.00085 -0.00107 0.00067 -0.00148 0.00027 0.00023 0.00004 0.00026 0.00094 0.00075 0.00097 0.00114 -0.00056 0.00048 -0.00123 0.00017 0.00016 0.00020 0.00009 0.00008 0.00012 0.00011 0.00010 0.00014 0.00015 0.00010 -0.00007 -0.00013 -0.00010 -0.00028 0.00013 -0.00005 -0.00001 -0.00002 0.00004 0.00003 -0.00010 -0.00005 0.00008 0.00013 0.00004 -0.00003 0.00005 -0.00002 0.00001 0.00008 -0.00004 0.00003 -0.00033 -0.00058 0.00020 -0.00018 -0.00010 0.00064 0.00046 0.00007 -0.00084 0.00018 0.00000 0.00021 0.00011 -0.00037 -0.00032 0.00009 0.00018 0.00013 0.00007 0.00002 0.00011 -0.00004 0.00012 -0.00016 0.00059 -0.00065 -0.00029 -0.00061 -0.00062 -0.00055 0.00016 0.00042 -0.00022 0.00018 0.00001 -0.00007 0.00030 0.00008 0.00033 -0.00042 -0.00020 -0.00002 -0.00045 0.00047 0.00037 0.00037 -0.00074 -0.00026 0.00017 0.00008 -0.00007 0.00072 -0.00065 0.00003 0.00005 -0.00008 -0.00031 0.00023 0.00008 0.00024 0.00008 -0.00033 0.00007 0.00056 0.00018 0.00263 0.00313 0.00274 0.00134 0.00073 -0.00156 -0.00217 -0.00041 0.00046 0.00227 0.00313 0.00521 0.00472 0.00471 -0.00625 -0.00673 -0.00674 -0.00287 -0.00371 0.00799 0.00715 -0.00437 -0.00390 -0.00422 -0.00462 -0.00415 -0.00447 -0.00464 -0.00417 -0.00449 -0.00067 -0.00055 -0.00007 0.00005 0.00056 0.00026 -0.00006 -0.00036 -0.00006 0.00021 -0.00017 0.00009 0.00006 -0.00002 0.00037 0.00029 0.00006 0.00015 -0.00020 -0.00012 0.00007 -0.00002 0.00015 0.00006 -0.00095 -0.00068 0.00018 0.00003 0.00001 0.00068 0.00065 0.00008 -0.00077 0.00020 0.00000 0.00024 0.00013 -0.00035 -0.00033 0.00026 0.00020 0.00028 0.00006 0.00012 0.00010 -0.00005 0.00019 -0.00013 0.00055 -0.00061 -0.00036 -0.00062 -0.00049 -0.00045 0.00001 0.00040 -0.00015 0.00024 -0.00005 -0.00007 0.00022 0.00003 0.00052 -0.00037 -0.00031 0.00003 -0.00046 0.00042 0.00041 0.00029 -0.00071 -0.00002 0.00007 -0.00004 -0.00010 0.00091 -0.00081 0.00024 0.00015 -0.00040 -0.00032 0.00026 0.00007 0.00042 0.00000 -0.00042 -0.00007 0.00035 0.00015 0.00210 0.00253 0.00232 0.00151 0.00113 -0.00094 -0.00133 -0.00148 0.00113 0.00079 0.00340 0.00544 0.00476 0.00498 -0.00531 -0.00598 -0.00577 -0.00173 -0.00427 0.00847 0.00593 -0.00420 -0.00374 -0.00403 -0.00453 -0.00407 -0.00436 -0.00453 -0.00407 -0.00436 -0.00052 -0.00045 -0.00014 -0.00008 0.00046 -0.00002 0.00007 -0.00040 -0.00006 0.00019 -0.00013 0.00013 -0.00004 -0.00007 0.00045 0.00042 0.00010 0.00012 -0.00016 -0.00014 0.00008 0.00006 0.00011 0.00009 3.46169 2.38210 2.79856 2.67558 2.69062 2.76977 2.63275 1.92123 2.95067 2.09210 2.08687 2.09224 2.08655 2.69305 2.69489 2.65474 2.06332 2.65998 2.06215 2.65344 2.67688 2.06981 2.06501 2.12641 1.94422 2.20845 1.99614 2.17924 2.09622 1.82011 1.92693 1.93601 1.94692 1.94418 1.88985 1.78529 1.94888 1.95494 1.94104 1.94319 1.89019 2.07529 2.12863 2.07926 2.23063 2.19604 1.85651 2.07755 2.12510 2.08053 2.08951 2.08179 2.11185 2.05596 2.07908 2.14814 2.12783 2.07718 2.07818 2.04406 2.11559 2.12353 -3.07774 1.11206 -0.98296 0.15509 -1.93830 2.24987 -0.00178 3.13484 3.03404 -0.11253 3.08930 -0.04973 0.04420 -3.09484 0.17954 -1.89761 2.26210 -3.12569 1.08034 -1.04314 3.05412 -0.08997 0.06766 -3.07642 -0.19026 1.89242 -2.28104 1.88961 -2.31090 -0.20118 -2.27953 -0.19685 1.91287 3.13256 -0.01393 -0.00420 3.13250 -3.13415 0.01602 0.00245 -3.13056 -3.14121 0.00230 0.00514 -3.13453 0.00135 -3.14136 3.13421 -0.00850 -3.13824 0.00240 0.00140 -3.14114 -0.00325 3.13930 3.13946 -0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000509 0.000111 0.006715 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.415919e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 13 11 8 5 7 8 6 8 18 6 14 15 16 17 9 10 11 19 12 20 13 13 21 22 1.8323 1.2609 1.4808 1.4158 1.4238 1.4653 1.3929 1.0166 1.5618 1.107 1.1043 1.107 1.1041 1.4253 1.4262 1.4047 1.0918 1.4075 1.0912 1.4041 1.4165 1.0953 1.0927 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 5 7 6 6 8 3 3 3 6 6 14 4 4 4 5 5 16 3 3 9 2 2 3 7 7 11 7 7 12 1 1 9 10 10 13 11 11 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 8 8 18 18 6 14 15 14 15 15 5 16 17 16 17 17 9 10 10 3 4 4 11 19 19 12 20 20 9 13 13 13 21 21 12 22 22 121.8417 111.3645 126.5698 114.3914 124.8967 120.133 104.3104 110.4042 110.902 111.5587 111.3798 108.2834 102.2933 111.6503 112.0078 111.1836 111.3578 108.3175 118.9033 121.9875 119.1088 127.7817 125.8074 106.4109 119.0362 121.7554 119.2078 119.7259 119.2256 121.0464 117.784 119.1137 123.1022 121.9343 118.9987 119.067 117.092 121.2144 121.6935 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 7 8 8 8 5 5 8 8 5 5 7 7 8 8 8 18 18 18 6 6 18 18 3 3 3 14 14 14 15 15 15 3 3 10 10 3 3 9 9 7 7 19 19 7 7 20 20 1 1 9 9 10 10 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 14 15 6 14 15 9 10 9 10 2 4 2 4 5 16 17 5 16 17 2 3 2 3 4 16 17 4 16 17 4 16 17 11 19 11 19 12 20 12 20 1 13 1 13 13 21 13 21 12 22 12 22 11 22 11 -176.3374 63.6959 -56.3279 8.7654 -111.2014 128.7749 -0.1887 179.5481 173.8916 -6.3715 177.0888 -2.9144 2.4871 -177.5161 9.9757 -108.998 129.3235 -178.7847 62.2416 -59.4368 175.0871 -4.9099 3.3916 -176.6054 -10.6602 108.6419 -130.4634 108.5264 -132.1715 -11.2768 -130.3477 -11.0457 109.8491 179.5119 -0.7722 -0.2327 179.4832 -179.5998 0.9187 0.1365 -179.345 -179.9745 0.1208 0.3022 -179.6025 0.0794 -179.9826 179.5512 -0.5108 -179.8141 0.1307 0.0894 -179.9658 -0.1905 179.865 179.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 AuxInfo=1/0/N:12,13,10,6,5,9,11,7,8,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClO1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s3;s2s3s4;s7;s7;s1s9;s10;s11s12;s5;s5;s6;s6;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.053672 0.000000 5.143393 2.392800 0.000000 7.358449 2.320525 2.270223 0.000000 5.366143 3.553620 1.453860 2.333629 0.000000 6.875837 3.522011 2.362582 1.434056 1.518128 0.000000 4.000322 3.065806 1.424928 3.659185 2.523350 3.735451 0.000000 6.488087 1.223935 1.420339 1.406424 2.358707 2.358175 2.548537 0.000000 2.703669 4.443954 2.442511 4.681559 2.903958 4.369428 1.394935 3.789732 0.000000 4.510875 2.918999 2.441538 4.336022 3.787597 4.784272 1.394829 2.981231 2.416103 0.000000 1.721077 5.405420 3.719044 5.987912 4.298470 5.758941 2.415878 4.961948 1.394740 2.789798 0.000000 3.999796 4.241597 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7.129977 5.004059 2.501346 0.000000 2.938411 6.379345 5.372139 7.566496 6.257373 7.668736 3.956765 6.345699 3.457009 3.462988 2.180704 2.196957 1.092655 6.279587 6.193680 8.185831 8.375670 8.430820 4.335118 4.367998 2.522837 0.000000 1.4488163 0.3849396 0.3056060 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4637 LenP2D= 15922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.67D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -992.098918963555 -992.029522051061 0.069396912494 -992.290117812234 -0.260595761173 -992.309702246409 -0.019584434175 -992.372140147096 -0.062437900687 -992.377717801814 -0.005577654719 -992.378301269902 -0.000583468087 -992.378344866506 -0.000043596604 -992.378349505936 -0.000004639430 -992.378299450543 0.000050055393 -992.378299509280 -0.000000058737 -992.378299602059 -0.000000092778 -992.378299717127 -0.000000115069 -992.378299727581 -0.000000010453 -992.378299728413 -0.000000000833 -992.378299728516 -0.000000000103 -992.378299728548 -0.000000000032 -992.378299729 17 9.893540601057e+02 -4.020808047471e+03 1.195798388039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09694789e+00 1.25699463e+00 -2.14360466e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.031237711 0.033648876 0.000038022 -0.006480702 -0.052030012 -0.000061932 -0.004181141 -0.009027708 -0.003757480 -0.013252446 -0.015047402 0.005087683 -0.012210945 0.008984673 0.003364513 0.022815379 0.009736869 -0.005430256 0.033319724 -0.000371963 0.000312988 0.016471699 0.033258077 0.000578791 -0.003410679 0.019655833 0.000699737 -0.005273718 -0.026839993 -0.000407511 0.024113456 -0.028772387 -0.000035966 0.001708036 0.001485162 -0.000072969 -0.020219593 -0.004871728 -0.000194219 -0.003790204 0.007260285 0.004747301 -0.004280735 0.005480478 -0.002187833 0.001088251 0.010988686 -0.006264830 0.001240930 0.009520629 0.003576362 -0.002520168 -0.004760930 -0.000322051 0.002213434 0.004580386 0.000144203 0.011434403 0.001173233 0.000171829 -0.001371029 -0.005217922 -0.000003173 -0.006176242 0.001166857 0.000016791 0.052030012 0.013723994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.393074730480 -992.393108454097 -0.000033723617 -992.393107679907 0.000000774190 -992.393108877179 -0.000001197272 -992.393108932288 -0.000000055110 -992.393108953821 -0.000000021532 -992.393108955577 -0.000000001756 -992.393108955661 -0.000000000085 -992.393108955678 -0.000000000017 -992.393108956 9 9.885471534679e+02 -3.997080463430e+03 1.184433207900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -100.698766 -18.740636 -14.052602 -14.034847 -10.035491 -9.967624 -9.966228 -9.966071 -9.965145 -9.918199 -9.913633 -9.911556 -9.901953 -9.177777 -7.003457 -6.989828 -6.989573 -0.974055 -0.902084 -0.848184 -0.801764 -0.753455 -0.708013 -0.689656 -0.666259 -0.607096 -0.603364 -0.547361 -0.522514 -0.486878 -0.470217 -0.467660 -0.451403 -0.428259 -0.410087 -0.398575 -0.385982 -0.381613 -0.372648 -0.366278 -0.360097 -0.345378 -0.333454 -0.317792 -0.294746 -0.266017 -0.261143 -0.227130 -0.222377 -0.220586 -0.192378 -0.045039 -0.042028 -0.014781 0.007234 0.034978 0.060691 0.073772 0.083608 0.098748 0.110380 0.126648 0.127215 0.138759 0.145010 0.160188 0.160717 0.174834 0.193470 0.207547 0.217777 0.224024 0.231532 0.237934 0.263552 0.275308 0.279707 0.291425 0.297775 0.310233 0.318900 0.324467 0.331746 0.344476 0.353392 0.361509 0.366942 0.371497 0.384054 0.390880 0.405936 0.414771 0.419293 0.428824 0.444822 0.467097 0.476062 0.480341 0.505165 0.517433 0.533796 0.569418 0.583002 0.608178 0.617659 0.625664 0.649405 0.660286 0.687098 0.700824 0.709724 0.746426 0.781299 0.783235 0.786350 0.825484 0.870250 0.886699 0.898522 0.903540 0.946377 0.966290 0.976977 0.991078 1.018859 1.028075 1.036234 1.079806 1.140962 1.160749 1.171328 1.205458 1.257380 1.306059 1.326460 1.396732 1.458795 1.525691 1.700770 5.878789 5.911822 5.916644 8.818320 22.265759 22.386639 22.490250 22.530885 22.566190 22.588951 22.639408 22.693339 22.772889 31.462294 31.523387 41.549350 217.719937 137.016900 29.117640 22.045263 22.045633 15.959376 15.958754 15.958062 15.956248 15.957346 15.953604 15.955782 15.954935 15.954318 21.398106 20.479207 20.497514 20.497432 2.231598 2.206642 1.927358 2.017182 2.234839 1.706466 1.667350 1.984642 1.551455 1.611865 1.544327 1.727185 1.516512 1.034209 1.391780 1.488793 1.499515 1.476906 1.428113 1.162695 1.688708 1.326662 1.560666 2.176194 1.160772 1.510165 1.571649 1.695582 2.388718 1.546977 1.987111 1.678138 2.277382 1.589297 1.583767 1.575252 2.635146 2.168806 1.558726 1.225910 1.167744 1.316682 1.777467 1.633125 1.394121 1.399941 1.539173 1.309414 1.514536 2.179027 1.463881 1.078588 1.668958 1.179007 1.591266 1.211535 1.535483 1.519483 1.269301 1.534366 1.893821 1.534971 1.394023 1.442585 1.957572 2.204044 2.097633 1.467620 2.182158 1.737888 1.668652 1.820989 2.326346 1.812060 1.640659 2.227690 2.287827 1.559973 2.225690 1.611507 1.897957 2.518456 3.301435 2.268077 2.273840 2.109736 3.030590 2.210309 2.295991 2.718640 2.692084 2.698824 2.912413 2.532515 2.501704 2.962124 2.545340 2.579322 2.930156 2.970089 2.988727 2.845215 2.960431 3.025095 2.922286 2.873480 2.796610 2.927259 2.615269 2.866203 3.059424 2.685753 2.607242 2.786715 3.478999 2.883584 2.863080 2.931514 3.546821 3.090944 3.966079 5.015885 16.519635 16.522523 16.575287 34.859621 57.408387 57.396209 57.411029 57.405058 57.404686 57.383447 57.393395 57.398756 57.382944 80.072439 80.073689 105.845172 561.927204 9.885471534679D+02 PT696.600S 2017-06-14T21:09:40.000+02:00 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 Cl O N N C C C C C C C C C H H H H H H H H H -0.014886 -0.246531 -0.278660 -0.413743 -0.385656 -0.414647 0.492374 0.233807 -0.329911 -0.357378 -0.181127 -0.219582 -0.243509 0.248182 0.239564 0.237674 0.236660 0.332911 0.263689 0.310769 0.237484 0.252514 0.00000 -9.96762 -9.96623 -9.96607 -9.96514 -9.91820 -9.91363 -9.91156 -9.90195 -9.17778 -7.00346 -6.98983 -6.98957 -0.97406 -0.90208 -0.84818 -0.80176 -0.75346 -0.70801 -0.68966 -0.66626 -0.60710 -0.60336 -0.54736 -0.52251 -0.48688 -0.47022 -0.46766 -0.45140 -0.42826 -0.41009 -0.39857 -0.38598 -0.38161 -0.37265 -0.36628 -0.36010 -0.34538 -0.33345 -0.31779 -0.29475 -0.26602 -0.26114 -0.22713 -0.22238 -0.22059 -0.19238 -0.04504 -0.04203 -0.01478 0.00723 0.03498 0.06069 0.07377 0.08361 0.09875 0.11038 0.12665 0.12721 0.13876 0.14501 0.16019 0.16072 0.17483 0.19347 0.20755 0.21778 0.22402 0.23153 0.23793 0.26355 0.27531 0.27971 0.29143 0.29777 0.31023 0.31890 0.32447 0.33175 0.34448 0.35339 0.36151 0.36694 0.37150 0.38405 0.39088 0.40594 0.41477 0.41929 0.42882 0.44482 0.46710 0.47606 0.48034 0.50516 0.51743 0.53380 0.56942 0.58300 0.60818 0.61766 0.62566 0.64940 0.66029 0.68710 0.70082 0.70972 0.74643 0.78130 0.78324 0.78635 0.82548 0.87025 0.88670 0.89852 0.90354 0.94638 0.96629 0.97698 0.99108 1.01886 1.02808 1.03623 1.07981 1.14096 1.16075 1.17133 1.20546 1.25738 1.30606 1.32646 1.39673 1.45879 1.52569 1.70077 5.87879 5.91182 5.91664 8.81832 22.26576 22.38664 22.49025 22.53088 22.56619 22.58895 22.63941 22.69334 22.77289 31.46229 31.52339 41.54935 217.71994 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 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 -100.69877 -18.74064 -14.05260 -14.03485 -10.03549 -9.96762 -9.96623 -9.96607 -9.96514 -9.91820 -9.91363 -9.91156 -9.90195 -9.17778 -7.00346 -6.98983 -6.98957 -0.97406 -0.90208 -0.84818 -0.80176 -0.75346 -0.70801 -0.68966 -0.66626 -0.60710 -0.60336 -0.54736 -0.52251 -0.48688 -0.47022 -0.46766 -0.45140 -0.42826 -0.41009 -0.39857 -0.38598 -0.38161 -0.37265 -0.36628 -0.36010 -0.34538 -0.33345 -0.31779 -0.29475 -0.26602 -0.26114 -0.22713 -0.22238 -0.22059 -0.19238 -0.04504 -0.04203 -0.01478 0.00723 0.03498 0.06069 0.07377 0.08361 0.09875 0.11038 0.12665 0.12721 0.13876 0.14501 0.16019 0.16072 0.17483 0.19347 0.20755 0.21778 0.22402 0.23153 0.23793 0.26355 0.27531 0.27971 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22403 0.97456 1.01042 1.08600 0.93174 1.79347 1.79164 1.80248 0.22810 0.22825 0.22798 0.80436 0.78102 0.91284 0.79034 0.76101 0.98715 1.13250 0.85921 0.97180 0.85491 1.29641 1.01377 1.07655 0.44498 0.22254 0.40376 1.15911 0.83112 0.81471 0.72085 0.96176 0.94145 1.19793 0.13440 0.07065 0.43971 1.15909 0.83127 0.81770 0.70846 0.97387 0.93925 1.21682 0.19470 0.07856 0.48959 1.17430 0.81427 0.73409 0.64134 0.87393 0.79849 0.96845 0.08457 0.07050 0.22137 1.17430 0.81429 0.73096 0.63978 0.87959 0.79531 0.96388 0.10906 0.06391 0.22103 1.17440 0.81413 0.76771 0.29224 0.81715 0.94893 0.80545 -0.09400 -0.18013 0.20230 1.17450 0.81440 0.79284 0.11912 0.83902 0.87144 0.78431 0.15870 0.04253 0.15786 1.17428 0.81407 0.74399 0.53467 0.89604 0.93383 0.81880 -0.06755 0.20266 0.26734 1.17433 0.81411 0.74989 0.55846 0.94290 0.91651 0.77240 0.06318 0.12200 0.23753 1.17451 0.81391 0.74763 0.67914 0.85724 0.84317 0.82655 -0.04744 -0.04649 0.24870 1.17442 0.81412 0.75647 0.53133 0.91630 0.93733 0.74828 -0.04478 0.12195 0.24760 1.17435 0.81413 0.75085 0.53017 0.94692 0.88841 0.79018 0.16405 -0.01959 0.23897 0.51405 0.23831 0.51423 0.24078 0.51531 0.24849 0.51495 0.24925 0.48880 0.17722 0.51495 0.21942 0.50454 0.18654 0.51480 0.25406 0.51157 0.23193 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 Cl O N N C C C C C C C C C H H H H H H H H H -0.079227 -0.276436 -0.271696 -0.409306 -0.381329 -0.392112 0.451833 0.245293 -0.318114 -0.351296 -0.096931 -0.203028 -0.278450 0.247641 0.244987 0.236199 0.235800 0.333983 0.265631 0.308921 0.231134 0.256503 0.00000 1.36994097e+00 1.26154006e+00 -1.32783244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4820 3.2065 -0.3375 4.7456 -74.4589 -81.7730 -85.5746 17.6740 -0.5438 0.4762 6.1433 -1.1708 -4.9725 17.6740 -0.5438 0.4762 149.2520 -31.9599 -5.7376 16.0806 -15.5532 -4.8194 30.7206 -10.3487 -3.2621 0.6243 -2934.8661 -989.9900 -104.6148 254.8357 10.6482 196.7328 -1.3865 9.5387 -7.5087 -720.8879 -580.5425 -189.1195 -0.7259 3.9094 40.0849 0 -992.393109 9.38E-9 2.164E-4 4.5673756,-0.8704751,-3.6969004,13.1401949,-0.4042706,0.354045 C01 [X(C9H9Cl1N2O1)] 1.369941 1.2615401 -0.1327832 @ 0.000338041 -0.000353784 -0.000020184 -0.000048304 0.000241060 0.000117214 0.000184912 0.000067143 -0.000008504 -0.000093276 -0.000160663 0.000566134 0.000042786 0.000100020 -0.000036165 -0.000159443 0.000156629 -0.000157558 -0.000034076 -0.000043619 0.000043860 -0.000093055 -0.000759056 -0.000385125 0.000286228 -0.000247884 -0.000027140 0.000284554 0.000018343 0.000066847 -0.000659428 0.000747216 0.000003282 -0.000211000 -0.000017349 -0.000014165 0.000237193 -0.000227008 -0.000010753 -0.000034037 0.000098829 0.000106730 -0.000027370 0.000130038 -0.000001002 0.000043018 0.000118879 -0.000121787 0.000021242 0.000176443 0.000038187 0.000001416 -0.000066817 -0.000151389 0.000036352 0.000158333 0.000010920 0.000022613 -0.000072371 -0.000034195 -0.000015779 -0.000037246 0.000009424 -0.000122587 -0.000027138 0.000005371 187.56209999999993 AuxInfo=1/0/N:12,13,10,6,5,9,11,7,8,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClO1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s3;s2s3s4;s7;s7;s1s9;s10;s11s12;s5;s5;s6;s6;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000084190 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.56209999999993 0 1 AuxInfo=1/0/N:12,13,10,6,5,9,11,7,8,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClO1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s3;s2s3s4;s7;s7;s1s9;s10;s11s12;s5;s5;s6;s6;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14489.inp" -scrdir="/scratch/" chk=000084190-Freq.chk nprocshared=8 mem=31GB #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 000084190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000760 0.000220 0.130358 0.036644 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.695759e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.7069812118 156 360 156 51 51 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 22 22 22 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 0 187.56209999999993 AuxInfo=1/0/N:12,13,10,6,5,9,11,7,8,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClO1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s3;s2s3s4;s7;s7;s1s9;s10;s11s12;s5;s5;s6;s6;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.143241 0.000000 5.221869 2.411831 0.000000 7.410035 2.363257 2.255626 0.000000 5.389034 3.622793 1.480840 2.358196 0.000000 6.948523 3.609723 2.403236 1.465336 1.561831 0.000000 4.114259 3.043472 1.415841 3.632388 2.531749 3.768576 0.000000 6.574983 1.260911 1.423811 1.392852 2.399235 2.402702 2.536530 0.000000 2.780329 4.450434 2.446784 4.666699 2.886002 4.397780 1.425286 3.797673 0.000000 4.633171 2.919967 2.485601 4.363753 3.848031 4.869301 1.426248 3.023234 2.458337 0.000000 1.832348 5.399079 3.725707 5.977687 4.290638 5.796429 2.438865 4.970877 1.404690 2.800957 0.000000 4.103435 4.263336 3.759273 5.756031 4.981848 6.160648 2.450679 4.428119 2.817589 1.407452 2.406119 0.000000 2.798650 5.371705 4.279621 6.476774 5.196237 6.585929 2.864139 5.270752 2.469586 2.469094 1.404075 1.416490 0.000000 5.148161 4.241584 2.135728 3.040994 1.106984 2.221560 2.872069 3.085482 2.911928 4.214454 4.248567 5.215254 5.264589 0.000000 5.034158 4.373530 2.139928 3.193077 1.104323 2.217288 2.829985 3.203877 2.822012 4.184456 4.152232 5.162792 5.184472 1.792196 0.000000 7.376456 4.216270 3.080649 2.137690 2.216850 1.107037 4.373422 3.084664 4.928937 5.459994 6.303210 6.724232 7.118580 3.027012 2.372750 0.000000 7.457878 4.366660 3.234182 2.139800 2.216831 1.104086 4.545392 3.213441 5.043344 5.684453 6.439428 6.948141 7.305703 2.379301 2.903997 1.792432 0.000000 8.409762 2.645401 3.217327 1.016626 3.351152 2.210259 4.547015 2.096487 5.652814 5.112774 6.936427 6.519609 7.349467 3.987643 4.143483 2.642666 2.632495 0.000000 2.870429 5.004147 2.702205 4.693629 2.532616 4.090293 2.204828 4.122016 1.091757 3.461800 2.159120 3.908759 3.441828 2.376916 2.271976 4.563519 4.604384 5.709676 0.000000 5.724302 2.172105 2.720483 4.092271 4.197081 4.905186 2.178232 2.700736 3.444467 1.091213 3.892136 2.180785 3.458652 4.673642 4.673399 5.492155 5.738387 4.667184 4.366111 0.000000 4.969116 4.667638 4.643298 6.464154 5.957402 7.031085 3.438663 5.086497 3.912900 2.162258 3.401569 1.095319 2.171109 6.224092 6.179803 7.589168 7.835684 7.129977 5.004058 2.501346 0.000000 2.938411 6.379345 5.372139 7.566496 6.257373 7.668736 3.956765 6.345700 3.457009 3.462988 2.180703 2.196957 1.092655 6.279587 6.193680 8.185831 8.375669 8.430820 4.335118 4.367998 2.522837 0.000000 C9H9ClN2O 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 0 187.56209999999993 AuxInfo=1/0/N:12,13,10,6,5,9,11,7,8,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:22ClO1NNCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s3;s2s3s4;s7;s7;s1s9;s10;s11s12;s5;s5;s6;s6;s4;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4488163 0.3849396 0.3056060 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= 5050 NPrTT= 25499 LenC2= 4637 LenP2D= 15922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.67D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -992.135480546204 -992.008927689268 0.126552856935 -992.303356008809 -0.294428319541 -992.349519440807 -0.046163431998 -992.386872246493 -0.037352805685 -992.392404234849 -0.005531988357 -992.392993803774 -0.000589568925 -992.393018895185 -0.000025091411 -992.393023718945 -0.000004823760 -992.393099802430 -0.000076083485 -992.393099647955 0.000000154475 -992.393099933226 -0.000000285272 -992.393100036087 -0.000000102861 -992.393100063100 -0.000000027012 -992.393100064810 -0.000000001710 -992.393100064963 -0.000000000154 -992.393100064970 -0.000000000007 -992.393100064976 -0.000000000006 -992.393100065 18 9.885473484809e+02 -3.997080939115e+03 1.184433509358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 4160749568 MDV= 4085667146 LenX= 4085667146 LenY= 4085642369 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929923. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 3.46D+02 1.35D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 7.61D+01 2.06D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 4.53D-01 1.05D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 3.09D-04 2.20D-03. 51 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 7.31D-08 2.33D-05. 8 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 9.88D-12 5.13D-07. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 3.41D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.911 -2.962 133.803 0.022 0.492 55.542 307.774 6.787 273.863 -0.477 1.366 84.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT624.400S 2017-06-14T21:11:05.000+02:00 -100.69875 -18.74064 -14.05260 -14.03486 -10.03550 -9.96763 -9.96622 -9.96606 -9.96514 -9.91820 -9.91362 -9.91155 -9.90194 -9.17776 -7.00344 -6.98981 -6.98956 -0.97406 -0.90208 -0.84819 -0.80176 -0.75345 -0.70801 -0.68966 -0.66625 -0.60710 -0.60336 -0.54736 -0.52251 -0.48688 -0.47022 -0.46765 -0.45140 -0.42826 -0.41008 -0.39857 -0.38598 -0.38161 -0.37265 -0.36628 -0.36010 -0.34537 -0.33345 -0.31779 -0.29474 -0.26601 -0.26114 -0.22713 -0.22237 -0.22058 -0.19238 -0.04503 -0.04203 -0.01477 0.00724 0.03498 0.06069 0.07377 0.08361 0.09875 0.11038 0.12666 0.12723 0.13876 0.14501 0.16019 0.16071 0.17484 0.19349 0.20756 0.21780 0.22404 0.23154 0.23794 0.26355 0.27536 0.27970 0.29146 0.29779 0.31022 0.31893 0.32447 0.33177 0.34449 0.35340 0.36153 0.36694 0.37151 0.38404 0.39086 0.40609 0.41476 0.41928 0.42882 0.44481 0.46711 0.47606 0.48033 0.50517 0.51743 0.53378 0.56943 0.58300 0.60818 0.61764 0.62565 0.64941 0.66028 0.68712 0.70082 0.70970 0.74642 0.78132 0.78325 0.78635 0.82550 0.87024 0.88669 0.89853 0.90353 0.94640 0.96630 0.97696 0.99107 1.01886 1.02809 1.03621 1.07983 1.14096 1.16075 1.17134 1.20546 1.25738 1.30606 1.32645 1.39670 1.45880 1.52570 1.70079 5.87879 5.91182 5.91665 8.81834 22.26577 22.38663 22.49025 22.53089 22.56620 22.58895 22.63942 22.69335 22.77290 31.46228 31.52338 41.54935 217.71995 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 Cl O N N C C C C C C C C C H H H H H H H H H -0.079201 -0.276485 -0.271653 -0.409370 -0.381286 -0.392129 0.451786 0.245318 -0.318047 -0.351270 -0.096904 -0.203058 -0.278485 0.247637 0.244977 0.236198 0.235809 0.334000 0.265640 0.308882 0.231145 0.256496 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N N C C C C C C C C C -0.079201 -0.276485 -0.271653 -0.075370 0.111329 0.079877 0.451786 0.245318 -0.052407 -0.042388 -0.096904 0.028087 -0.021988 0.00000 1.22124286e+00 -1.40562870e+00 1.36993272e-01 1.78910575e+02 -2.96178513e+00 1.33803294e+02 2.21160619e-02 4.91968566e-01 5.55423547e+01 -9.3336 0.0003 0.0013 0.0022 3.6529 5.7418 26.3635 79.6345 92.7614 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 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