Gaussian 09 GINC-KIMIK2019 CBGUSER 000246011 EM64L-G09RevD.01 31-Jan-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 182.99429999999995 0 1 AuxInfo=1/0/N:8,6,5,9,7,10,11,1,2,3,4/CRV:4.3,5.3,6.3,7.3,10.2,11.2/rA:19ClClN2N2CCC3CC3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s7;s1s4s9;s2s3s4;s5;s5;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20764.inp" -scrdir="/scratch/" chk=000246011.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 000246011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 10 11 7 11 10 11 6 7 12 13 8 14 15 9 16 17 18 10 19 1.7143 1.7102 1.3668 1.3656 1.3603 1.3689 1.5376 1.4997 1.1152 1.1105 1.5249 1.108 1.1096 1.4118 1.097 1.0961 1.0971 1.3995 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 6 7 7 12 5 5 5 8 8 14 3 3 5 6 6 6 16 16 17 7 7 10 1 1 4 2 2 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 9 9 16 17 18 17 18 18 10 19 19 4 9 9 3 4 4 117.2752 115.5659 111.2206 109.5058 110.4332 110.3603 109.7558 105.4086 111.2514 110.1846 109.4836 109.9121 109.8376 106.0369 117.0707 120.8425 122.0862 111.7798 111.9739 111.0315 107.4035 107.1142 107.2776 117.395 121.1205 121.4844 117.07 119.8131 123.1169 117.3093 116.8867 125.804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 11 11 10 10 7 7 7 12 12 12 13 13 13 6 6 12 12 13 13 5 5 5 14 14 14 15 15 15 3 3 5 5 7 7 19 19 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 11 11 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 9 2 4 1 9 2 3 8 14 15 8 14 15 8 14 15 3 9 3 9 3 9 16 17 18 16 17 18 16 17 18 10 19 10 19 1 4 1 4 -179.9601 -0.2238 -179.984 0.0233 179.8983 -0.0501 -179.8798 0.113 -178.9043 -56.7426 59.5065 58.8535 -178.9848 -62.7357 -56.7904 65.3713 -178.3796 -111.1365 69.1307 10.6096 -169.1232 126.3577 -53.3751 -59.9298 60.6372 -179.4774 177.7509 -61.6821 58.2033 61.453 -177.98 -58.0946 0.2778 -179.7021 -179.9993 0.0207 179.9167 -0.1363 -0.1034 179.8436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 114 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 19 19 19 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= 4095 NPrTT= 19954 LenC2= 3686 LenP2D= 12327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.21D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00268 0.00329 0.01775 0.02033 0.02126 0.02150 0.02194 0.03653 0.03777 0.04217 0.04809 0.05103 0.05530 0.05578 0.07068 0.08160 0.08540 0.12260 0.12948 0.15792 0.15941 0.16008 0.16128 0.16709 0.18913 0.22280 0.23612 0.23896 0.25016 0.25181 0.25878 0.26812 0.28907 0.30127 0.31979 0.32505 0.32656 0.32819 0.33214 0.34035 0.34067 0.34296 0.34831 0.35467 0.41799 0.44667 0.47989 0.49553 0.50413 0.54002 RFO step: Lambda=-5.46288953D-09. 1 2 3 0.00335398 0.00000505 0.00000000 0.00000349 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.42876 3.41761 2.60569 2.54106 2.54050 2.56280 2.94253 2.85078 2.09057 2.08917 2.91444 2.09334 2.08970 2.68073 2.08990 2.09048 2.08766 2.66556 2.06152 2.03257 2.00556 1.95326 1.89096 1.91614 1.89522 1.92154 1.88509 1.95048 1.90828 1.89146 1.91913 1.92533 1.86705 2.03651 2.10415 2.14230 1.93784 1.94339 1.93586 1.88179 1.88134 1.88107 2.03416 2.12349 2.12553 2.04478 2.07905 2.15935 2.03373 2.01887 2.23058 3.11964 0.00015 3.14055 0.00118 3.14129 0.00128 -3.14126 -0.00187 3.09235 -1.06203 0.96722 1.00330 3.13211 -1.12184 -1.05161 1.07720 3.10644 -1.24421 1.87476 0.84234 -2.32188 2.90283 -0.26139 -1.05450 1.04251 3.13726 3.10612 -1.08006 1.01470 1.05100 -3.13518 -1.04042 -0.00059 -3.13936 -3.11870 0.02572 -3.14016 -0.00017 -0.00139 3.13859 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00004 -0.00002 0.00001 -0.00006 0.00001 0.00008 -0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00014 -0.00015 0.00016 -0.00002 -0.00002 -0.00013 -0.00003 0.00000 -0.00008 0.00000 0.00008 0.00004 -0.00013 -0.00002 0.00015 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00021 -0.00006 0.00009 0.00009 -0.00005 -0.00006 -0.00003 -0.00004 -0.00066 -0.00068 -0.00068 -0.00062 -0.00065 -0.00064 -0.00047 -0.00049 -0.00049 0.00538 0.00566 0.00527 0.00555 0.00509 0.00537 -0.00038 -0.00039 -0.00038 -0.00035 -0.00036 -0.00036 -0.00045 -0.00046 -0.00045 -0.00002 -0.00004 -0.00031 -0.00033 0.00007 0.00009 0.00009 0.00011 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00004 0.00003 0.00004 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00003 -0.00008 0.00002 0.00007 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00001 0.00015 -0.00015 0.00017 -0.00004 -0.00002 -0.00013 -0.00003 0.00001 -0.00008 0.00000 0.00007 0.00003 -0.00013 -0.00002 0.00015 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00024 -0.00004 0.00007 0.00006 -0.00007 -0.00006 -0.00002 -0.00001 -0.00070 -0.00071 -0.00071 -0.00065 -0.00066 -0.00066 -0.00050 -0.00051 -0.00051 0.00542 0.00570 0.00530 0.00558 0.00511 0.00539 -0.00036 -0.00039 -0.00038 -0.00035 -0.00038 -0.00037 -0.00043 -0.00046 -0.00045 -0.00002 -0.00002 -0.00031 -0.00031 0.00009 0.00008 0.00008 0.00007 3.42877 3.41763 2.60572 2.54101 2.54048 2.56282 2.94245 2.85080 2.09065 2.08915 2.91444 2.09334 2.08967 2.68070 2.08991 2.09049 2.08765 2.66560 2.06151 2.03260 2.00555 1.95341 1.89081 1.91631 1.89518 1.92152 1.88496 1.95044 1.90830 1.89138 1.91913 1.92540 1.86708 2.03639 2.10413 2.14245 1.93781 1.94339 1.93589 1.88178 1.88136 1.88106 2.03416 2.12350 2.12552 2.04479 2.07903 2.15936 2.03375 2.01886 2.23058 3.11988 0.00011 3.14061 0.00123 3.14122 0.00122 -3.14128 -0.00188 3.09165 -1.06274 0.96650 1.00265 3.13145 -1.12249 -1.05210 1.07669 3.10593 -1.23878 1.88046 0.84765 -2.31629 2.90794 -0.25600 -1.05486 1.04212 3.13689 3.10577 -1.08044 1.01433 1.05057 -3.13564 -1.04087 -0.00061 -3.13937 -3.11901 0.02541 -3.14007 -0.00009 -0.00131 3.13866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.010279 0.003354 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.939629e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 10 11 7 11 10 11 6 7 12 13 8 14 15 9 16 17 18 10 19 1.8144 1.8085 1.3789 1.3447 1.3444 1.3562 1.5571 1.5086 1.1063 1.1055 1.5423 1.1077 1.1058 1.4186 1.1059 1.1062 1.1047 1.4106 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 6 6 6 7 7 12 5 5 5 8 8 14 3 3 5 6 6 6 16 16 17 7 7 10 1 1 4 2 2 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 9 9 16 17 18 17 18 18 10 19 19 4 9 9 3 4 4 116.4575 114.91 111.9136 108.3442 109.7865 108.5881 110.096 108.0079 111.754 109.3365 108.3729 109.9581 110.3132 106.9739 116.6835 120.559 122.7447 111.0298 111.3478 110.9169 107.8188 107.7929 107.7771 116.5488 121.6668 121.7842 117.1575 119.1208 123.7217 116.5242 115.6728 127.8029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 7 7 11 11 10 10 7 7 7 12 12 12 13 13 13 6 6 12 12 13 13 5 5 5 14 14 14 15 15 15 3 3 5 5 7 7 19 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 7 7 11 11 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 9 2 4 1 9 2 3 8 14 15 8 14 15 8 14 15 3 9 3 9 3 9 16 17 18 16 17 18 16 17 18 10 19 10 19 1 4 1 178.7421 0.0085 179.9401 0.0675 179.9829 0.0732 -179.9808 -0.1072 177.1785 -60.8496 55.4174 57.4847 179.4565 -64.2765 -60.2527 61.7191 177.9861 -71.2878 107.4157 48.2628 -133.0338 166.3199 -14.9767 -60.4184 59.7312 179.752 177.9677 -61.8826 58.1382 60.2179 -179.6324 -59.6116 -0.0338 -179.8718 -178.6884 1.4736 -179.9177 -0.0097 -0.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99429999999995 AuxInfo=1/0/N:8,6,5,9,7,10,11,1,2,3,4/CRV:4.3,5.3,6.3,7.3,10.2,11.2/rA:19ClClN2N2CCC3CC3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s7;s1s4s9;s2s3s4;s5;s5;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.250350 0.000000 4.471518 2.632982 0.000000 2.629014 2.629829 2.434279 0.000000 5.246490 5.072860 2.445964 4.293544 0.000000 5.698636 5.973725 3.459322 5.069581 1.537647 0.000000 3.991363 3.896962 1.366781 2.794689 1.499676 2.506536 0.000000 7.102526 7.270590 4.745984 6.543666 2.527753 1.524921 3.857583 0.000000 2.698719 4.426616 2.416607 2.426813 2.547885 3.184119 1.411839 4.578451 0.000000 1.714288 3.876243 2.757386 1.360318 3.801623 4.446203 2.402143 5.903522 1.399528 0.000000 3.883852 1.710215 1.365577 1.368865 3.695133 4.600601 2.333140 5.990603 2.716402 2.308987 0.000000 6.121653 4.964660 2.524188 4.772074 1.115244 2.180209 2.157917 2.764889 3.455102 4.554750 3.884866 0.000000 5.396023 5.793988 3.212018 4.798796 1.110537 2.188597 2.146672 2.761087 2.814646 4.131923 4.360979 1.770654 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97478 1.00926 1.09735 0.90626 1.79885 1.78894 1.80073 0.22693 0.22768 0.22740 0.88183 0.75582 0.89848 0.83391 0.62647 0.91762 0.74384 1.22400 0.97480 1.00921 1.10164 0.89444 1.79889 1.78802 1.80147 0.22678 0.22766 0.22729 0.88380 0.74511 0.90841 0.81945 0.60676 0.93015 1.15977 0.83027 0.89100 0.73749 0.95747 1.10193 0.86693 -0.05961 0.20320 0.27497 1.15975 0.83032 0.88864 0.72614 1.14874 0.90217 0.87749 0.24465 -0.16362 0.26842 1.17424 0.81416 0.72411 0.67046 0.85205 0.94606 0.89069 0.05520 0.22348 0.12151 1.17429 0.81430 0.72753 0.60043 0.86471 0.92288 0.87195 0.05408 0.20884 0.12911 1.17450 0.81391 0.78088 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AuxInfo=1/0/N:8,6,5,9,7,10,11,1,2,3,4/CRV:4.3,5.3,6.3,7.3,10.2,11.2/rA:19ClClN2N2CCC3CC3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s7;s1s4s9;s2s3s4;s5;s5;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.380518 0.000000 4.565353 2.692752 0.000000 2.706701 2.689814 2.425467 0.000000 5.357450 5.142771 2.458711 4.301962 0.000000 6.222763 5.581443 3.130644 5.064061 1.557121 0.000000 4.088586 3.973887 1.378870 2.795018 1.508566 2.540422 0.000000 7.601399 6.938769 4.511552 6.559904 2.565784 1.542253 3.906491 0.000000 2.787975 4.507757 2.429540 2.429510 2.569673 3.564376 1.418583 4.902441 0.000000 1.814423 3.929445 2.751104 1.344377 3.822528 4.704434 2.406399 6.145094 1.410552 0.000000 3.952068 1.808522 1.344670 1.356173 3.682633 4.337334 2.315507 5.788796 2.699268 2.276489 0.000000 6.075551 5.173616 2.655141 4.757274 1.106283 2.175496 2.136259 2.769913 3.337634 4.468086 3.945005 0.000000 5.335980 6.055765 3.371892 4.829864 1.105540 2.193702 2.155011 2.814263 2.676017 4.068813 4.462071 1.789492 0.000000 5.855260 5.878253 3.529016 5.025774 2.189524 1.107749 2.794811 2.184476 3.442006 4.528272 4.529267 3.090740 2.534935 0.000000 6.480967 4.917376 2.804158 4.898250 2.175533 1.105820 2.736275 2.187574 3.930247 4.834605 3.966904 2.515398 3.092509 1.779093 0.000000 8.142547 6.969581 4.639503 6.882377 2.830998 2.196759 4.214202 1.105926 5.369074 6.585391 5.973292 2.580207 3.186430 3.109266 2.544394 0.000000 7.644811 7.679965 5.108199 6.969887 2.830503 2.201006 4.245055 1.106234 5.012730 6.356600 6.359107 3.131348 2.628119 2.555615 3.114083 1.787617 0.000000 8.300037 7.451946 5.207705 7.219853 3.529914 2.194436 4.726206 1.104741 5.696008 6.865726 6.426253 3.787450 3.825245 2.524445 2.538226 1.786117 1.786186 0.000000 2.942605 5.598552 3.424247 3.412493 2.827959 3.803697 2.197114 4.947251 1.090907 2.191062 3.790110 3.684169 2.492250 3.544356 4.423121 5.508471 4.817570 5.758094 0.000000 0.8498673 0.5115632 0.3295257 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= 135 135 135 135 135 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 19954 LenC2= 3672 LenP2D= 12264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.13D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 134 135 135 135 135 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1300.21682585367 -1300.22357452768 -0.006748674010 -1300.44568147102 -0.222106943345 -1300.45022537892 -0.004543907896 -1300.46624247955 -0.016017100627 -1300.46791321450 -0.001670734955 -1300.46797978242 -0.000066567914 -1300.46799432175 -0.000014539330 -1300.46799515488 -0.000000833138 -1300.46808043463 -0.000085279748 -1300.46808055961 -0.000000124977 -1300.46808046688 0.000000092728 -1300.46808060494 -0.000000138056 -1300.46808060924 -0.000000004303 -1300.46808060932 -0.000000000075 -1300.46808060936 -0.000000000047 -1300.46808060936 0.000000000004 -1300.46808061 17 1.296489092540e+03 -4.542868243734e+03 1.209754677641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51116363e+00 -7.90987762e-01 -8.23844154e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022506448 -0.036275259 0.009125271 0.020441412 0.034622166 -0.000728201 0.009519695 0.008217951 0.001487748 -0.003947470 0.004865754 -0.001720573 -0.003475583 0.005206403 -0.009624114 -0.000097748 -0.001106708 0.006380644 0.003413813 0.005229463 -0.005780559 -0.006255138 -0.000229497 0.003250799 -0.005390117 -0.002329318 0.000256259 -0.011043482 0.038346955 -0.006993931 -0.025952854 -0.046092695 0.001804745 0.005253441 -0.004668871 0.004444499 -0.000409109 -0.002087600 0.003131262 0.000083597 -0.000347057 -0.000516068 0.000390337 -0.000499653 -0.001802073 -0.000437487 0.005482421 -0.002146041 -0.000490883 -0.004665033 -0.004800541 -0.003069637 -0.001072426 0.004476454 -0.001039235 -0.002596995 -0.000245582 0.046092695 0.012357586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1300.47723482936 -1300.47755379301 -0.000318963655 -1300.47755276338 0.000001029631 -1300.47755445713 -0.000001693750 -1300.47765173405 -0.000097276920 -1300.47765162420 0.000000109856 -1300.47765174118 -0.000000116986 -1300.47765195004 -0.000000208857 -1300.47765197409 -0.000000024053 -1300.47765197435 -0.000000000261 -1300.47765197437 -0.000000000014 -1300.47765197436 0.000000000010 -1300.47765197 12 1.296104102712e+03 -4.522830279053e+03 1.199976358829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 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 -100.727234 -100.717108 -14.049099 -14.040008 -10.044654 -10.033896 -9.995804 -9.957241 -9.924753 -9.913328 -9.896548 -9.206185 -9.196106 -7.032076 -7.022212 -7.018602 -7.017370 -7.008606 -7.006954 -0.962901 -0.871231 -0.816730 -0.782929 -0.747007 -0.719776 -0.660170 -0.613712 -0.589790 -0.546165 -0.513865 -0.475737 -0.442851 -0.434697 -0.425647 -0.405961 -0.399145 -0.383217 -0.355428 -0.348451 -0.332533 -0.321106 -0.304289 -0.296416 -0.292363 -0.286892 -0.281582 -0.281129 -0.259977 -0.237413 -0.103793 -0.093524 -0.044214 -0.012606 0.035802 0.073231 0.079734 0.104529 0.112849 0.124700 0.139991 0.152089 0.162528 0.166644 0.170875 0.182264 0.192454 0.217246 0.224806 0.232157 0.235075 0.261648 0.263607 0.275584 0.285771 0.295545 0.302779 0.318267 0.326625 0.328902 0.352798 0.367480 0.380405 0.382338 0.389513 0.415147 0.442265 0.447480 0.475458 0.492980 0.509834 0.530645 0.550337 0.558071 0.602605 0.606538 0.633677 0.659596 0.678258 0.696603 0.699491 0.710572 0.719787 0.751228 0.759748 0.820754 0.835178 0.865726 0.915172 0.956880 0.966693 1.001621 1.023817 1.045660 1.053379 1.098728 1.106330 1.132840 1.164116 1.230679 1.267830 1.362192 1.417847 1.431246 5.851125 5.865887 5.874344 5.881523 5.887605 5.896224 8.765342 8.852209 22.323794 22.402835 22.454225 22.538837 22.625733 22.644527 22.666631 31.472164 31.500425 217.662842 217.763270 137.016796 137.016782 22.044774 22.044762 15.956791 15.956455 15.955818 15.953297 15.956127 15.958967 15.957638 21.398171 21.398084 20.478823 20.478392 20.497183 20.498413 20.497013 20.498823 1.852362 2.120219 2.315435 2.885053 1.937727 1.761223 1.558598 2.144126 1.784524 1.356439 1.531945 1.496788 1.753431 1.189739 1.114033 1.470974 1.972183 1.151589 1.179162 1.558434 1.355272 1.236034 1.129210 1.577630 2.296357 2.136220 2.300740 2.296795 1.984986 2.041715 1.877993 1.781454 2.998690 2.909330 2.124779 1.001255 1.085459 1.030989 1.254464 1.327927 1.201128 1.610912 1.401439 1.003907 1.453033 1.331986 1.210965 1.269972 1.570080 1.392618 1.405759 1.484935 1.167229 1.979126 1.493035 1.354040 2.038395 1.326364 1.530575 1.387978 1.996528 2.101407 2.453880 2.181045 2.455496 2.241239 2.330123 2.191461 2.531469 1.975700 2.885549 3.169829 2.302927 2.725835 2.604778 2.308859 2.215594 2.538234 2.889182 3.027116 2.840573 2.843193 3.126193 2.420303 2.477635 2.633548 2.794968 2.794741 2.769347 2.900695 3.081015 2.978212 3.126464 2.659251 2.630393 2.619824 2.623529 3.784573 2.800620 2.741767 2.895231 3.291389 3.971143 3.640731 16.517521 16.516732 16.524157 16.565031 16.521780 16.581971 34.845904 34.894692 57.404984 57.401228 57.408447 57.409737 57.395831 57.378852 57.384965 80.070826 80.069822 561.890649 561.999863 1.296104102712D+03 PT1287S 2018-01-31T14:16:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl N N C C C C C C C H H H H H H H H 0.059850 0.088257 0.036581 0.117304 -0.471965 -0.368117 0.267377 -0.690703 -0.254589 -0.206675 -0.399832 0.244156 0.211339 0.210089 0.227232 0.221332 0.214503 0.228556 0.265304 0.00000 -10.03390 -9.99580 -9.95724 -9.92475 -9.91333 -9.89655 -9.20618 -9.19611 -7.03208 -7.02221 -7.01860 -7.01737 -7.00861 -7.00695 -0.96290 -0.87123 -0.81673 -0.78293 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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 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 -100.72723 -100.71711 -14.04910 -14.04001 -10.04465 -10.03390 -9.99580 -9.95724 -9.92475 -9.91333 -9.89655 -9.20618 -9.19611 -7.03208 -7.02221 -7.01860 -7.01737 -7.00861 -7.00695 -0.96290 -0.87123 -0.81673 -0.78293 -0.74701 -0.71978 -0.66017 -0.61371 -0.58979 -0.54616 -0.51387 -0.47574 -0.44285 -0.43470 -0.42565 -0.40596 -0.39914 -0.38322 -0.35543 -0.34845 -0.33253 -0.32111 -0.30429 -0.29642 -0.29236 -0.28689 -0.28158 -0.28113 -0.25998 -0.23741 -0.10379 -0.09352 -0.04421 -0.01261 0.03580 0.07323 0.07973 0.10453 0.11285 0.12470 0.13999 0.15209 0.16253 0.16664 0.17088 0.18226 0.19245 0.21725 0.22481 0.23216 0.23507 0.26165 0.26361 0.27558 0.28577 0.29554 0.30278 0.31827 0.32662 0.32890 0.35280 0.36748 0.38041 0.38234 0.38951 0.41515 0.44227 0.44748 0.47546 0.49298 0.50983 0.53064 0.55034 0.55807 0.60260 0.60654 0.63368 0.65960 0.67826 0.69660 0.69949 0.71057 0.71979 0.75123 0.75975 0.82075 0.83518 0.86573 0.91517 0.95688 0.96669 1.00162 1.02382 1.04566 1.05338 1.09873 1.10633 1.13284 1.16412 1.23068 1.26783 1.36219 1.41785 1.43125 5.85112 5.86589 5.87434 5.88152 5.88761 5.89622 8.76534 8.85221 22.32379 22.40283 22.45423 22.53884 22.62573 22.64453 22.66663 31.47216 31.50043 217.66284 217.76327 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.11490 0.45943 0.13376 -0.51742 -1.11475 -1.58972 -0.17294 -1.70868 0.99245 -0.26284 -0.30642 0.09939 -0.25890 2.63043 -1.02605 0.01337 0.03373 0.13606 -0.46452 0.61014 0.20794 1.19494 0.99101 0.18167 -0.76435 0.21754 -1.32127 -1.09894 -1.23628 -0.80042 -0.03448 -0.22693 1.07229 -1.19411 0.11955 0.41300 1.01380 -0.49606 3.57980 1.67247 1.81772 -0.67245 -0.00484 -0.00228 -0.10449 -0.02757 0.00036 -0.07043 -0.14359 0.12256 -0.02315 0.17195 0.02577 0.00310 0.05300 0.01344 0.00328 0.11678 0.07443 -0.02886 0.02493 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74386 1.22398 0.97508 1.00965 1.09721 0.91380 1.79538 1.78987 1.80180 0.22767 0.22813 0.22765 0.83195 0.76092 0.90807 0.80457 0.69787 0.95697 0.74386 1.22398 0.97507 1.00959 1.10001 0.90479 1.80079 1.78550 1.80075 0.22709 0.22845 0.22772 0.90259 0.70552 0.89483 0.88974 0.61675 0.93654 1.15975 0.83028 0.88869 0.74340 0.99294 1.08074 0.85954 -0.02755 0.15932 0.25239 1.15971 0.83035 0.88836 0.71513 1.14424 0.91432 0.88659 0.21937 -0.17628 0.26721 1.17426 0.81415 0.72584 0.67254 0.84511 0.94200 0.89443 0.05692 0.20550 0.13952 1.17431 0.81430 0.72692 0.61081 0.85385 0.93387 0.85993 0.05362 0.20495 0.12451 1.17453 0.81392 0.78146 0.35555 0.93611 0.86092 0.72425 -0.10214 -0.02537 0.19202 1.17425 0.81438 0.72538 0.68502 0.86357 0.92006 0.92000 0.12964 0.22187 0.22530 1.17434 0.81406 0.75288 0.50526 0.88702 0.94911 0.79740 -0.03244 0.20946 0.22243 1.17448 0.81407 0.76466 0.55404 0.88480 0.83732 0.79939 0.14589 -0.03070 0.22117 1.17440 0.81427 0.77069 0.54240 0.88232 0.83740 0.81170 0.27176 0.07502 0.21210 0.50709 0.26057 0.51263 0.27897 0.51353 0.27885 0.51161 0.25131 0.51010 0.27369 0.51081 0.27818 0.51028 0.26216 0.50774 0.22125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl N N C C C C C C C H H H H H H H H 0.005568 0.026447 0.060519 0.151002 -0.470249 -0.357071 0.288737 -0.679472 -0.279525 -0.165128 -0.392054 0.232338 0.208403 0.207619 0.237076 0.216210 0.211005 0.227560 0.271016 0.00000 -1.57576846e+00 -8.91632961e-01 -3.20557525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0052 -2.2663 -0.8148 4.6735 -82.5793 -81.4128 -78.0896 1.2308 -0.7779 0.4895 -1.8854 -0.7189 2.6043 1.2308 -0.7779 0.4895 -101.6762 -9.5821 -14.1851 -25.8123 1.6193 -7.7544 -23.8685 1.3131 -7.0845 -1.1336 -2675.9068 -1333.0646 -179.3675 48.2510 -35.4655 71.1459 -65.9557 -19.1973 -77.9201 -655.1799 -460.5764 -254.4177 -25.4856 0.6551 19.0312 0 -1300.477652 7.706E-9 5.572E-6 -1.4017686,-0.534491,1.9362596,0.9151046,-0.5783254,0.3639083 C01 [X(C7H8Cl2N2)] -1.5757685 -0.891633 -0.3205575 @ -0.000000231 -0.000006804 -0.000000235 0.000004527 -0.000002055 -0.000011373 -0.000000320 -0.000001844 0.000000410 0.000003929 -0.000009707 -0.000008134 -0.000003208 -0.000001848 -0.000003195 0.000012814 0.000005475 0.000000550 0.000001302 -0.000013627 -0.000010564 -0.000006345 0.000006951 0.000009103 -0.000008411 -0.000003698 0.000001592 0.000001987 0.000002496 0.000004331 -0.000011001 0.000005625 -0.000007360 -0.000004705 -0.000002302 0.000003069 -0.000000218 -0.000001237 0.000008003 0.000000841 0.000005719 0.000005153 0.000003714 0.000007963 -0.000002794 0.000004341 0.000003226 -0.000001044 0.000000217 0.000001572 0.000005479 0.000002488 0.000005635 0.000003851 -0.000001723 -0.000001540 0.000003158 182.99429999999995 AuxInfo=1/0/N:8,6,5,9,7,10,11,1,2,3,4/CRV:4.3,5.3,6.3,7.3,10.2,11.2/rA:19ClClN2N2CCC3CC3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s7;s1s4s9;s2s3s4;s5;s5;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000246011 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.99429999999995 0 1 AuxInfo=1/0/N:8,6,5,9,7,10,11,1,2,3,4/CRV:4.3,5.3,6.3,7.3,10.2,11.2/rA:19ClClN2N2CCC3CC3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s7;s1s4s9;s2s3s4;s5;s5;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21531.inp" -scrdir="/scratch/" chk=000246011-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 000246011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 2 2 0 0 0 0 0 0 0 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 (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| 0.000090 0.000032 0.037205 0.015281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.2722046779 142 320 142 49 49 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99429999999995 AuxInfo=1/0/N:8,6,5,9,7,10,11,1,2,3,4/CRV:4.3,5.3,6.3,7.3,10.2,11.2/rA:19ClClN2N2CCC3CC3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s7;s1s4s9;s2s3s4;s5;s5;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.380518 0.000000 4.565353 2.692752 0.000000 2.706700 2.689815 2.425467 0.000000 5.357449 5.142771 2.458711 4.301961 0.000000 6.222762 5.581443 3.130643 5.064061 1.557121 0.000000 4.088585 3.973887 1.378870 2.795018 1.508566 2.540422 0.000000 7.601398 6.938768 4.511552 6.559903 2.565784 1.542252 3.906491 0.000000 2.787974 4.507757 2.429540 2.429509 2.569672 3.564377 1.418584 4.902441 0.000000 1.814423 3.929445 2.751104 1.344377 3.822527 4.704433 2.406399 6.145094 1.410551 0.000000 3.952067 1.808523 1.344670 1.356173 3.682632 4.337334 2.315506 5.788796 2.699267 2.276488 0.000000 6.075550 5.173616 2.655141 4.757273 1.106283 2.175496 2.136259 2.769913 3.337634 4.468086 3.945004 0.000000 5.335979 6.055765 3.371892 4.829863 1.105540 2.193702 2.155012 2.814264 2.676017 4.068812 4.462071 1.789492 0.000000 5.855259 5.878253 3.529016 5.025774 2.189524 1.107749 2.794811 2.184475 3.442006 4.528271 4.529267 3.090740 2.534934 0.000000 6.480968 4.917377 2.804158 4.898250 2.175534 1.105820 2.736276 2.187574 3.930248 4.834605 3.966905 2.515398 3.092509 1.779093 0.000000 8.142547 6.969581 4.639503 6.882377 2.830999 2.196758 4.214202 1.105926 5.369074 6.585391 5.973292 2.580207 3.186430 3.109266 2.544394 0.000000 7.644811 7.679966 5.108199 6.969887 2.830503 2.201007 4.245055 1.106235 5.012730 6.356600 6.359107 3.131347 2.628119 2.555615 3.114083 1.787617 0.000000 8.300036 7.451946 5.207705 7.219853 3.529914 2.194436 4.726207 1.104741 5.696008 6.865725 6.426254 3.787450 3.825245 2.524446 2.538226 1.786117 1.786186 0.000000 2.942605 5.598552 3.424247 3.412493 2.827958 3.803697 2.197114 4.947251 1.090907 2.191062 3.790110 3.684168 2.492249 3.544355 4.423122 5.508471 4.817569 5.758094 0.000000 C7H8Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99429999999995 AuxInfo=1/0/N:8,6,5,9,7,10,11,1,2,3,4/CRV:4.3,5.3,6.3,7.3,10.2,11.2/rA:19ClClN2N2CCC3CC3C3C3HHHHHHHH/rB:;;;;s5;s3s5;s6;s7;s1s4s9;s2s3s4;s5;s5;s6;s6;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.8498674 0.5115633 0.3295257 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= 4095 NPrTT= 19954 LenC2= 3672 LenP2D= 12264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.13D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 135 135 135 135 135 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1300.24507118455 -1300.22961332505 0.015457859504 -1300.44360228674 -0.213988961689 -1300.45122750214 -0.007625215398 -1300.47461209946 -0.023384597323 -1300.47752483262 -0.002912733163 -1300.47757647714 -0.000051644515 -1300.47762528560 -0.000048808465 -1300.47762666684 -0.000001381238 -1300.47766454981 -0.000037882969 -1300.47766463417 -0.000000084365 -1300.47766458064 0.000000053535 -1300.47766470361 -0.000000122970 -1300.47766470857 -0.000000004965 -1300.47766470912 -0.000000000550 -1300.47766470914 -0.000000000014 -1300.47766470913 0.000000000012 -1300.47766471 17 1.296103977987e+03 -4.522830044701e+03 1.199976197328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.59D-15 1.67D-09 XBig12= 2.44D+02 8.39D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.59D-15 1.67D-09 XBig12= 1.04D+02 1.96D+00. 57 vectors produced by pass 2 Test12= 7.59D-15 1.67D-09 XBig12= 5.30D-01 1.63D-01. 57 vectors produced by pass 3 Test12= 7.59D-15 1.67D-09 XBig12= 8.91D-04 3.73D-03. 41 vectors produced by pass 4 Test12= 7.59D-15 1.67D-09 XBig12= 2.14D-07 4.55D-05. 7 vectors produced by pass 5 Test12= 7.59D-15 1.67D-09 XBig12= 1.58D-11 4.94D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.67D-09 XBig12= 3.17D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 278 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.595 3.624 132.679 6.571 -1.323 58.522 230.882 12.727 261.240 21.937 -2.194 91.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT556.300S 2018-01-31T14:19:18.000+01:00 -100.72725 -100.71711 -14.04910 -14.04001 -10.04465 -10.03390 -9.99581 -9.95724 -9.92476 -9.91333 -9.89655 -9.20620 -9.19611 -7.03209 -7.02221 -7.01861 -7.01738 -7.00861 -7.00695 -0.96290 -0.87123 -0.81673 -0.78293 -0.74701 -0.71978 -0.66017 -0.61371 -0.58979 -0.54617 -0.51387 -0.47574 -0.44285 -0.43470 -0.42565 -0.40596 -0.39915 -0.38322 -0.35543 -0.34845 -0.33253 -0.32111 -0.30429 -0.29642 -0.29237 -0.28689 -0.28158 -0.28113 -0.25998 -0.23741 -0.10379 -0.09352 -0.04421 -0.01261 0.03580 0.07323 0.07974 0.10453 0.11285 0.12470 0.13999 0.15209 0.16254 0.16665 0.17087 0.18226 0.19246 0.21723 0.22481 0.23215 0.23508 0.26164 0.26361 0.27559 0.28577 0.29555 0.30278 0.31825 0.32664 0.32891 0.35279 0.36747 0.38039 0.38234 0.38951 0.41516 0.44226 0.44746 0.47545 0.49296 0.50980 0.53064 0.55034 0.55807 0.60261 0.60654 0.63367 0.65960 0.67823 0.69660 0.69950 0.71058 0.71967 0.75124 0.75970 0.82075 0.83517 0.86572 0.91518 0.95686 0.96669 1.00163 1.02383 1.04564 1.05338 1.09873 1.10633 1.13288 1.16412 1.23068 1.26781 1.36218 1.41785 1.43123 5.85109 5.86586 5.87437 5.88150 5.88754 5.89623 8.76533 8.85220 22.32379 22.40284 22.45422 22.53883 22.62573 22.64452 22.66663 31.47216 31.50042 217.66283 217.76326 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl N N C C C C C C C H H H H H H H H 0.005555 0.026478 0.060567 0.150987 -0.470296 -0.357144 0.288683 -0.679422 -0.279511 -0.165138 -0.392049 0.232349 0.208409 0.207638 0.237098 0.216201 0.210999 0.227555 0.271039 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl N N C C C C C C C 0.005555 0.026478 0.060567 0.150987 -0.029538 0.087592 0.288683 -0.024666 -0.008472 -0.165138 -0.392049 0.00000 1.47529550e+00 -1.08331019e+00 1.76113563e-01 1.37594714e+02 3.62371397e+00 1.32678551e+02 6.57088643e+00 -1.32336820e+00 5.85217826e+01 -6.5880 -0.0020 0.0012 0.0018 3.5656 5.5983 30.7865 77.7854 82.1022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6342 77.7773 82.0899 150.2599 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