Gaussian 09 GINC-KIMIK2065 CBGUSER 000224194 EM64L-G09RevD.01 2-Dec-2017 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 233.6966999999999 0 1 AuxInfo=1/0/N:8,9,11,12,7,10,5,14,6,13,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.2,9.3,10.3,12.1/rA:24ClSSN1CC3CC3C3CC3C3C3C2HHHHHHHHHH/rB:;;;s2;s5;s2;s6;s6;s3s7;s8;s9;s1s11s12;s3s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8677.inp" -scrdir="/scratch/" chk=000224194.chk nprocshared=4 mem=3GB #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 000224194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 5 7 10 14 14 6 15 16 8 9 10 17 18 11 19 12 20 21 22 13 23 13 24 1.7256 1.8242 1.8288 1.8305 1.6925 1.1546 1.4929 1.1068 1.1068 1.4055 1.4055 1.5108 1.1081 1.1081 1.3965 1.0902 1.3965 1.0902 1.1102 1.1102 1.3968 1.09 1.3968 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 2 2 2 6 6 15 5 5 8 2 2 2 10 10 17 6 6 11 6 6 12 3 3 3 7 7 21 8 8 13 9 9 13 1 1 11 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 14 6 15 16 15 16 16 8 9 9 10 17 18 17 18 18 11 19 19 12 20 20 7 21 22 21 22 22 13 23 23 13 24 24 11 12 12 102.0584 101.388 104.1079 110.6834 110.6827 112.3671 112.3663 106.7094 120.1118 120.112 119.7758 105.1588 109.768 109.7736 112.3552 112.3506 107.4232 120.3508 120.1182 119.5298 120.3508 120.1182 119.5298 105.0701 110.1224 110.1147 112.3209 112.3254 106.92 118.7615 120.6461 120.5923 118.7615 120.6461 120.5923 119.0008 119.0008 121.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 3 3 14 14 4 4 21 21 -1 -2 182.7698 estimate D2E/DX2|estimate D2E/DX2 178.6568 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 7 7 7 5 5 5 14 14 14 2 2 15 15 16 16 5 5 9 9 5 5 8 8 2 2 2 17 17 17 18 18 18 6 6 19 19 6 6 20 20 8 8 23 23 9 9 24 24 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 5 5 5 7 7 7 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 15 16 10 17 18 7 21 22 8 9 8 9 8 9 11 19 11 19 12 20 12 20 3 21 22 3 21 22 3 21 22 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 11 -179.9936 59.0562 -59.0447 -179.9225 59.0064 -58.8539 -179.8983 -58.7306 58.9328 89.866 -89.8966 -150.3165 29.9209 -29.9502 150.2872 179.8768 -0.5221 -0.3598 179.2413 -179.8766 0.5223 0.36 -179.2411 -179.9651 60.32 -60.2572 -60.6049 179.6802 59.103 60.6704 -59.0445 -179.6217 0.0978 179.9529 -179.5057 0.3494 -0.0981 -179.9533 179.5053 -0.3498 -179.8487 0.1705 0.2961 -179.6847 179.8489 -0.1703 -0.2959 179.6849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 6786 NPrTT= 32706 LenC2= 5523 LenP2D= 17355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.07D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00230 0.00232 0.00623 0.00857 0.01552 0.02033 0.02069 0.02082 0.02109 0.02131 0.02132 0.02133 0.02133 0.04541 0.04962 0.05375 0.05428 0.05738 0.06205 0.06386 0.06754 0.09753 0.11015 0.11337 0.13424 0.13457 0.13821 0.15608 0.15999 0.16000 0.16002 0.16025 0.21752 0.22000 0.22105 0.22699 0.23096 0.23872 0.24160 0.24220 0.25000 0.25000 0.25314 0.27803 0.30362 0.31745 0.32583 0.32597 0.32802 0.32823 0.32946 0.32967 0.33841 0.34788 0.34797 0.34807 0.34877 0.36152 0.41595 0.41721 0.45052 0.46142 0.46181 0.47925 1.20516 RFO step: Lambda=-4.94317111D-06. 1 2 3 0.00224082 0.00000369 0.00000000 0.00000351 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.44920 3.62805 3.59257 3.65041 3.29280 2.26808 2.85124 2.08384 2.08406 2.68118 2.68116 2.88911 2.08606 2.08590 2.66830 2.07108 2.66871 2.07117 2.07965 2.07970 2.66128 2.06655 2.66111 2.06661 1.70377 1.73164 1.91214 1.86683 1.86401 1.95192 1.95117 1.91377 2.10504 2.10627 2.07182 1.87854 1.89039 1.89185 1.94304 1.94209 1.91611 2.11327 2.08957 2.08034 2.11311 2.08970 2.08038 1.87371 1.86797 1.86814 1.95843 1.95872 1.93126 2.07004 2.11048 2.10267 2.07007 2.11005 2.10307 2.07746 2.07767 2.12805 3.18137 3.12563 -3.12082 1.04350 -1.00455 -3.13809 1.04239 -1.03570 -3.13544 -1.02959 1.04146 1.55864 -1.57118 -2.65779 0.49558 -0.50415 2.64922 -3.13619 0.00190 -0.00614 3.13195 3.13572 -0.00321 0.00568 -3.13325 -3.13986 1.09569 -1.09186 -1.07067 -3.11831 0.97733 1.07291 -0.97472 3.12092 0.00293 -3.13851 -3.13518 0.00657 -0.00203 3.13877 3.13692 -0.00547 -3.13977 0.00087 0.00167 -3.14087 3.13932 -0.00132 -0.00148 3.14106 -0.00062 0.00019 -0.00005 0.00032 -0.00068 -0.00113 -0.00018 0.00005 0.00004 0.00003 0.00003 -0.00034 0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00005 0.00009 0.00000 0.00010 0.00001 0.00019 0.00025 -0.00019 0.00000 0.00006 0.00011 0.00010 -0.00009 -0.00003 0.00000 0.00003 0.00007 -0.00002 -0.00006 0.00003 0.00005 -0.00007 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00009 -0.00010 -0.00010 0.00010 0.00011 -0.00011 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00004 0.00004 -0.00008 -0.00034 -0.00008 -0.00001 -0.00003 0.00005 -0.00001 -0.00007 0.00006 0.00001 0.00012 -0.00011 0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00097 0.00042 0.00124 -0.00014 -0.00031 -0.00047 -0.00006 -0.00006 -0.00004 -0.00004 -0.00055 -0.00005 -0.00006 0.00000 -0.00003 0.00001 -0.00003 -0.00004 -0.00004 -0.00015 -0.00009 -0.00017 -0.00009 -0.00059 -0.00054 0.00010 -0.00055 -0.00065 0.00039 0.00039 0.00024 -0.00001 -0.00005 0.00006 0.00015 -0.00038 -0.00036 0.00019 0.00015 0.00023 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00004 -0.00011 -0.00052 -0.00050 0.00034 0.00035 0.00034 -0.00021 0.00010 0.00011 -0.00022 0.00010 0.00011 -0.00018 -0.00018 0.00036 0.00081 0.00034 -0.00100 -0.00120 -0.00086 -0.00002 -0.00011 0.00004 0.00011 0.00016 0.00003 -0.00021 -0.00030 -0.00059 -0.00068 0.00029 0.00020 -0.00005 -0.00009 0.00004 0.00000 0.00004 0.00006 -0.00005 -0.00003 0.00001 0.00053 -0.00047 -0.00025 0.00026 -0.00073 0.00027 0.00079 -0.00020 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00231 0.00066 -0.00037 0.00114 -0.00216 -0.00105 -0.00067 0.00019 0.00015 0.00006 0.00007 -0.00133 0.00019 0.00020 -0.00005 0.00000 -0.00006 -0.00002 0.00019 0.00020 0.00023 0.00003 0.00027 0.00004 0.00083 0.00093 -0.00108 -0.00017 0.00065 0.00060 0.00080 -0.00083 -0.00013 -0.00003 0.00016 0.00036 0.00021 -0.00025 0.00033 0.00041 -0.00105 -0.00015 -0.00016 0.00031 -0.00015 -0.00017 0.00032 0.00034 -0.00066 -0.00071 0.00101 0.00114 -0.00124 0.00027 -0.00013 -0.00014 0.00026 -0.00014 -0.00012 0.00018 0.00021 -0.00039 -0.00589 -0.00165 0.00115 0.00115 0.00188 -0.00277 -0.00348 -0.00221 0.00188 0.00290 0.00074 -0.00055 -0.00062 -0.00109 -0.00116 -0.00115 -0.00122 -0.00024 -0.00007 -0.00017 0.00000 0.00044 0.00039 0.00037 0.00032 -0.00041 -0.00038 -0.00042 0.00026 0.00029 0.00025 -0.00057 -0.00054 -0.00057 -0.00010 0.00003 -0.00026 -0.00014 -0.00030 -0.00014 -0.00025 -0.00010 0.00020 0.00017 0.00008 0.00005 -0.00001 0.00002 -0.00016 -0.00013 -0.00204 0.00163 0.00006 0.00238 -0.00230 -0.00136 -0.00114 0.00012 0.00009 0.00003 0.00002 -0.00189 0.00014 0.00014 -0.00005 -0.00003 -0.00004 -0.00005 0.00015 0.00016 0.00007 -0.00006 0.00010 -0.00005 0.00024 0.00039 -0.00098 -0.00072 -0.00001 0.00098 0.00119 -0.00060 -0.00014 -0.00008 0.00022 0.00051 -0.00017 -0.00061 0.00051 0.00056 -0.00083 -0.00016 -0.00021 0.00037 -0.00015 -0.00021 0.00036 0.00023 -0.00119 -0.00120 0.00135 0.00149 -0.00091 0.00006 -0.00003 -0.00003 0.00005 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 -0.00508 -0.00131 0.00015 -0.00004 0.00102 -0.00278 -0.00359 -0.00216 0.00199 0.00306 0.00077 -0.00076 -0.00092 -0.00168 -0.00185 -0.00085 -0.00101 -0.00028 -0.00016 -0.00013 -0.00001 0.00048 0.00045 0.00032 0.00030 -0.00040 0.00015 -0.00088 0.00000 0.00055 -0.00048 -0.00029 0.00025 -0.00078 -0.00012 0.00002 -0.00024 -0.00010 -0.00027 -0.00012 -0.00024 -0.00009 0.00019 0.00018 0.00005 0.00004 0.00000 0.00001 -0.00015 -0.00014 3.44717 3.62967 3.59263 3.65278 3.29050 2.26673 2.85010 2.08396 2.08415 2.68121 2.68118 2.88722 2.08620 2.08604 2.66826 2.07105 2.66867 2.07113 2.07980 2.07986 2.66135 2.06649 2.66122 2.06656 1.70401 1.73203 1.91115 1.86610 1.86401 1.95291 1.95236 1.91317 2.10490 2.10619 2.07204 1.87905 1.89022 1.89124 1.94356 1.94266 1.91529 2.11312 2.08936 2.08070 2.11296 2.08949 2.08073 1.87393 1.86678 1.86693 1.95978 1.96020 1.93035 2.07010 2.11044 2.10264 2.07011 2.11001 2.10306 2.07746 2.07770 2.12803 3.17629 3.12433 -3.12067 1.04346 -1.00353 -3.14088 1.03879 -1.03786 -3.13345 -1.02653 1.04223 1.55789 -1.57210 -2.65947 0.49373 -0.50500 2.64820 -3.13647 0.00174 -0.00626 3.13195 3.13620 -0.00276 0.00600 -3.13295 -3.14026 1.09584 -1.09274 -1.07067 -3.11776 0.97685 1.07262 -0.97447 3.12014 0.00281 -3.13849 -3.13542 0.00646 -0.00230 3.13866 3.13667 -0.00556 -3.13958 0.00105 0.00173 -3.14083 3.13933 -0.00130 -0.00163 3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001134 0.000161 0.008176 0.002241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.248849e-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 R24 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 5 7 10 14 14 6 15 16 8 9 10 17 18 11 19 12 20 21 22 13 23 13 24 1.8252 1.9199 1.9011 1.9317 1.7425 1.2002 1.5088 1.1027 1.1028 1.4188 1.4188 1.5289 1.1039 1.1038 1.412 1.096 1.4122 1.096 1.1005 1.1005 1.4083 1.0936 1.4082 1.0936 -DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 10 2 2 2 6 6 15 5 5 8 2 2 2 10 10 17 6 6 11 6 6 12 3 3 3 7 7 21 8 8 13 9 9 13 1 1 11 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 14 6 15 16 15 16 16 8 9 9 10 17 18 17 18 18 11 19 19 12 20 20 7 21 22 21 22 22 13 23 23 13 24 24 11 12 12 97.619 99.2155 109.5575 106.9612 106.8 111.8371 111.7939 109.6511 120.6096 120.6806 118.7065 107.6325 108.3114 108.395 111.3281 111.2738 109.7853 121.0815 119.7236 119.1945 121.0722 119.7309 119.1968 107.3555 107.0266 107.0364 112.2098 112.2262 110.6529 118.6045 120.9213 120.4742 118.6061 120.8969 120.497 119.0299 119.0417 121.9283 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A39 3 14 4 21 -1 182.2793 -DE/DX|=|-0.0003 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 7 7 7 5 5 5 14 14 14 2 2 15 15 16 16 5 5 9 9 5 5 8 8 2 2 2 17 17 17 18 18 18 6 6 19 19 6 6 20 20 8 8 23 23 9 9 24 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 5 5 5 7 7 7 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 15 16 10 17 18 7 21 22 8 9 8 9 8 9 11 19 11 19 12 20 12 20 3 21 22 3 21 22 3 21 22 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 -178.8097 59.7882 -57.5564 -179.7994 59.7244 -59.341 -179.6476 -58.991 59.6711 89.3037 -90.0218 -152.2801 28.3944 -28.8855 151.789 -179.6904 0.1091 -0.3518 179.4477 179.6635 -0.1839 0.3253 -179.5221 -179.9006 62.7787 -62.5587 -61.3451 -178.6658 55.9968 61.4734 -55.8474 178.8153 0.168 -179.8232 -179.6325 0.3762 -0.1162 179.8386 179.732 -0.3132 -179.8954 0.05 0.0959 -179.9587 179.8699 -0.0755 -0.0851 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6966999999999 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9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 23 H 1S 2S 24 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 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AuxInfo=1/0/N:8,9,11,12,7,10,5,14,6,13,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.2,9.3,10.3,12.1/rA:24ClSSN1CC3CC3C3CC3C3C3C2HHHHHHHHHH/rB:;;;s2;s5;s2;s6;s6;s3s7;s8;s9;s1s11s12;s3s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.026443 0.000000 11.532111 4.533274 0.000000 13.400917 6.494373 2.942064 0.000000 6.152831 1.919879 5.650948 8.052446 0.000000 4.644031 2.811020 7.052195 9.275136 1.508813 0.000000 8.766630 1.901108 2.798364 5.236792 2.875411 4.253878 0.000000 4.106294 3.601368 7.815912 9.948847 2.543545 1.418817 5.076070 0.000000 4.106557 3.609940 7.847501 9.972432 2.544431 1.418806 5.100292 2.441282 0.000000 9.795838 2.777125 1.931713 3.794601 4.259947 5.500140 1.528851 6.242778 6.266084 0.000000 2.794549 4.804535 9.159989 11.177179 3.846116 2.464816 6.413723 1.412005 2.829488 7.513627 0.000000 2.794641 4.810941 9.187224 11.198272 3.846836 2.464879 6.433114 2.829390 1.412220 7.533125 2.462503 0.000000 1.825240 5.283549 9.752313 11.731880 4.327592 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9.691540 2.754031 2.180970 4.949695 3.437003 1.096016 6.078119 3.925484 2.169262 3.417553 8.750201 2.504298 3.755726 5.466844 4.705625 4.346672 0.000000 9.840397 2.997636 2.487487 3.749143 4.614390 5.731072 2.195555 6.597017 6.273635 1.100503 7.778172 7.503347 8.155841 2.935463 4.653116 4.979242 3.113764 2.533765 6.549469 5.957736 0.000000 9.817469 2.995784 2.487644 3.756283 4.616172 5.722772 2.195779 6.241178 6.605016 1.100531 7.468946 7.778064 8.136784 2.941912 4.997679 4.646827 2.535796 3.113391 5.909348 6.576625 1.810146 0.000000 2.922605 5.596728 9.847345 11.799765 4.727681 3.458508 7.167272 2.185540 3.923022 8.215921 1.093571 3.449760 2.177444 10.929635 5.563836 4.806968 7.065077 7.619413 2.508612 5.019001 8.547547 8.055591 0.000000 2.923221 5.606258 9.891766 11.834799 4.728490 3.458451 7.197640 3.922959 2.185502 8.247158 3.449962 1.093603 2.177633 10.967464 4.807573 5.562257 7.633098 7.120681 5.018886 2.508500 8.102022 8.556289 4.347450 0.000000 2.2603185 0.1089232 0.1081945 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= 160 160 160 160 160 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 32706 LenC2= 5438 LenP2D= 16973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.03D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1696.81050591315 -1696.76715561087 0.043350302280 -1696.96276932677 -0.195613715906 -1696.98618605012 -0.023416723351 -1697.08937528519 -0.103189235066 -1697.09129549276 -0.001920207567 -1697.09167352545 -0.000378032692 -1697.09171386727 -0.000040341822 -1697.09171684945 -0.000002982181 -1697.09180469725 -0.000087847804 -1697.09180490871 -0.000000211451 -1697.09180479100 0.000000117707 -1697.09180494175 -0.000000150748 -1697.09180496184 -0.000000020093 -1697.09180496213 -0.000000000288 -1697.09180496217 -0.000000000040 -1697.09180496216 0.000000000011 -1697.09180496 17 1.692368543241e+03 -6.075189578177e+03 1.652740023332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08584077e+00 -1.08983250e+00 -8.85952261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 16 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.040885209 0.015764038 0.012853956 -0.000576049 0.021093938 0.017163838 -0.011661079 -0.022906808 -0.018546072 -0.068012397 0.056680748 0.045896750 0.004583577 -0.017576151 -0.014314005 0.003414518 -0.008172592 -0.006677436 -0.001278201 -0.012531272 -0.010154617 -0.003090466 -0.003408445 0.002072774 -0.002980280 0.001485768 -0.003822895 0.009737145 0.017267724 0.014001696 0.001151560 -0.004019508 0.006782067 0.001256725 0.005818137 -0.005149908 -0.019819079 -0.007679026 -0.006199381 0.050038402 -0.041324767 -0.033469469 0.000228630 0.002833577 0.001300741 0.000172613 0.001819109 0.002479484 -0.001619667 0.002115851 0.001617520 -0.001645745 0.001999690 0.001716966 -0.001980316 -0.002845740 0.001334746 -0.002013274 0.000727009 -0.003059048 -0.000318117 -0.005382754 -0.002026157 -0.000319937 -0.003085942 -0.004840440 0.001927153 -0.000521525 0.001971870 0.001919075 0.001848940 -0.000932981 0.068012397 0.017252410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1697.11174853861 -1697.11200469184 -0.000256153226 -1697.11200233555 0.000002356282 -1697.11200828518 -0.000005949625 -1697.11207463693 -0.000066351748 -1697.11207047135 0.000004165577 -1697.11207516295 -0.000004691602 -1697.11207517600 -0.000000013052 -1697.11207526472 -0.000000088719 -1697.11207526777 -0.000000003050 -1697.11207526788 -0.000000000105 -1697.11207526797 -0.000000000090 -1697.11207527 12 1.691356167346e+03 -6.010272091986e+03 1.620890855754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710945 -88.147860 -88.098073 -14.029833 -9.980078 -9.970778 -9.969456 -9.958935 -9.952841 -9.943386 -9.933742 -9.933712 -9.932686 -9.932639 -9.189925 -7.748187 -7.698479 -7.015689 -7.002000 -7.001588 -5.772252 -5.766300 -5.756643 -5.722291 -5.717642 -5.706703 -0.846941 -0.822460 -0.786131 -0.778372 -0.741956 -0.710666 -0.703650 -0.661648 -0.607925 -0.578363 -0.564283 -0.542409 -0.475423 -0.473004 -0.459153 -0.448803 -0.431471 -0.408610 -0.403366 -0.401908 -0.386812 -0.376178 -0.366004 -0.362955 -0.353272 -0.334703 -0.334415 -0.329901 -0.315575 -0.308200 -0.295142 -0.290820 -0.276560 -0.252558 -0.240466 -0.229849 -0.209026 -0.081442 -0.063067 -0.062078 -0.042718 -0.023626 -0.014544 -0.011465 0.009771 0.033883 0.059928 0.079631 0.084920 0.091034 0.111501 0.119814 0.132699 0.136306 0.139032 0.148945 0.151651 0.166298 0.178856 0.189587 0.195605 0.226169 0.235431 0.242925 0.248740 0.258756 0.271351 0.274164 0.283131 0.290970 0.304077 0.306228 0.308356 0.313518 0.313754 0.335510 0.338072 0.342073 0.352052 0.359706 0.380669 0.384158 0.389358 0.407490 0.415453 0.417025 0.439349 0.446907 0.483459 0.485700 0.486057 0.504130 0.531360 0.538350 0.542004 0.592134 0.594976 0.601231 0.609190 0.615064 0.617164 0.630949 0.672739 0.678844 0.688850 0.720551 0.723411 0.740458 0.760804 0.776890 0.794718 0.847931 0.875757 0.885277 0.912304 0.926356 0.938376 0.954909 1.001237 1.009478 1.014164 1.030524 1.060527 1.081356 1.114335 1.145362 1.185813 1.238702 1.295435 1.300821 1.321470 1.432305 5.078974 5.089875 5.133982 5.138713 5.192730 5.248695 5.867004 5.897763 5.902271 7.308409 7.355566 8.793295 22.274179 22.417274 22.473219 22.489185 22.546223 22.577579 22.593219 22.638453 22.661104 22.753260 31.461895 191.539418 191.595880 217.693872 137.016901 121.096319 121.096354 22.048151 15.956740 15.957296 15.950661 15.957526 15.956643 15.955835 15.953968 15.955641 15.954947 15.955310 21.398127 18.393575 18.393462 20.479121 20.497534 20.497647 17.452303 17.462118 17.475139 17.453137 17.460398 17.474829 2.219176 1.806352 1.852280 2.062989 2.043384 1.912980 1.614839 2.027238 1.827594 1.444860 1.679135 1.501061 1.624457 1.554491 0.951675 1.220228 1.471564 1.354714 1.180438 1.503620 1.187876 1.605702 1.147020 1.499602 1.419084 1.704417 1.376561 1.370623 1.899628 1.842669 1.714467 1.841605 2.382709 1.140368 1.886258 1.711349 1.845385 1.868407 1.390195 1.745224 2.183843 2.645361 1.956530 1.873456 2.169258 2.308134 1.303487 1.249112 1.410899 1.275614 1.161180 1.336199 1.281956 1.332400 1.280585 1.331792 1.357394 1.350756 1.301267 1.130756 0.981862 1.362463 1.308924 1.039276 1.490293 1.110476 1.443751 1.424544 1.292738 1.348212 1.466713 1.630334 1.285786 1.719416 1.345738 1.904928 1.897263 1.711061 1.753309 1.386633 1.934023 2.178873 1.681392 2.369759 1.847872 1.986387 2.266951 1.673299 1.815559 2.191973 1.954137 2.685500 2.315784 2.365494 2.508387 2.356267 3.225033 2.271657 2.344608 2.606548 2.164894 2.765107 2.605687 3.201604 2.499566 3.496457 2.743986 2.624868 2.570570 2.981623 2.598709 3.350291 2.862658 3.282065 3.190016 3.049290 3.113315 2.993503 2.936921 2.800006 2.910564 2.834322 3.420184 2.674860 2.595039 2.505297 3.097919 2.828203 3.511608 2.682188 2.943638 2.978308 13.832797 13.876966 13.839076 13.883884 13.891482 13.872318 16.518956 16.515229 16.580419 29.695706 29.720676 34.855928 57.406834 57.407436 57.408787 57.408701 57.407997 57.397350 57.386356 57.385128 57.395243 57.382004 80.061722 495.118771 495.164042 561.912086 1.691356167346D+03 PT673.600S Sat Dec 2 15:10:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl S S N C C C C C C C C C C H H H H H H H H H H -0.007755 0.236524 0.349216 0.066237 -0.843551 0.471212 -0.637686 -0.350687 -0.350881 -0.642447 -0.206833 -0.206841 -0.146345 -0.415481 0.272035 0.272027 0.269963 0.269960 0.245898 0.245889 0.297095 0.297083 0.257687 0.257678 0.00000 -9.97078 -9.96946 -9.95894 -9.95284 -9.94339 -9.93374 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71094 -88.14786 -88.09807 -14.02983 -9.98008 -9.97078 -9.96946 -9.95894 -9.95284 -9.94339 -9.93374 -9.93371 -9.93269 -9.93264 -9.18993 -7.74819 -7.69848 -7.01569 -7.00200 -7.00159 -5.77225 -5.76630 -5.75664 -5.72229 -5.71764 -5.70670 -0.84694 -0.82246 -0.78613 -0.77837 -0.74196 -0.71067 -0.70365 -0.66165 -0.60792 -0.57836 -0.56428 -0.54241 -0.47542 -0.47300 -0.45915 -0.44880 -0.43147 -0.40861 -0.40337 -0.40191 -0.38681 -0.37618 -0.36600 -0.36295 -0.35327 -0.33470 -0.33441 -0.32990 -0.31557 -0.30820 -0.29514 -0.29082 -0.27656 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 23 H 1S 2S 24 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97460 1.01042 1.08833 0.92830 1.78447 1.80118 1.80184 0.22878 0.22771 0.22754 0.69007 0.90037 0.91000 0.61681 0.94343 0.95061 0.74109 1.22729 0.97835 1.00844 1.07778 0.88500 1.78698 1.80134 1.80560 0.21318 0.21101 0.21030 0.54627 0.73021 0.78546 0.32424 0.69385 0.79042 0.74109 1.22728 0.97843 1.00748 1.10481 0.81096 1.78790 1.80081 1.80519 0.21231 0.21042 0.20967 0.56777 0.73172 0.78867 0.29598 0.66501 0.76253 1.16051 0.82955 0.96344 0.74084 0.90988 0.89355 0.88258 0.17385 0.20665 0.21933 1.17433 0.81413 0.71395 0.86474 0.84285 0.88898 0.91403 0.09057 0.23161 0.26953 1.17439 0.81404 0.75394 0.38476 0.87114 0.84413 0.86998 -0.12477 0.00084 -0.08283 1.17431 0.81426 0.71373 0.77807 0.80338 0.91122 0.93007 0.07069 0.18940 0.21710 1.17441 0.81405 0.75525 0.54771 0.89515 0.84459 0.86559 0.08662 0.23433 0.14174 1.17441 0.81405 0.75524 0.54750 0.89462 0.83240 0.87827 0.08489 0.15916 0.22005 1.17439 0.81416 0.72272 0.79278 0.76069 0.91574 0.94157 0.06625 0.19157 0.22424 1.17438 0.81409 0.75450 0.51545 0.89910 0.83354 0.88358 0.04863 0.11225 0.16999 1.17438 0.81409 0.75446 0.51565 0.89983 0.85362 0.86269 0.05247 0.19547 0.08287 1.17452 0.81399 0.75263 0.64376 0.75899 0.86939 0.89889 -0.00521 0.12097 0.07216 1.17463 0.81404 0.79457 0.44721 0.87339 0.84004 0.82607 0.17120 0.19971 0.21264 0.51023 0.22113 0.51012 0.22213 0.50809 0.22612 0.50809 0.22606 0.51439 0.24279 0.51437 0.24281 0.50667 0.19931 0.50670 0.19933 0.51110 0.23042 0.51108 0.23042 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl S S N C C C C C C C C C C H H H H H H H H H H -0.052298 0.183214 0.291971 0.019820 -0.804709 0.494381 -0.602242 -0.359426 -0.360600 -0.604119 -0.205510 -0.205543 -0.100096 -0.353484 0.268646 0.267742 0.265785 0.265843 0.242826 0.242819 0.294024 0.293968 0.258487 0.258501 0.00000 1.10534548e+00 -1.05337190e+00 -8.58926048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8095 -2.6774 -2.1832 4.4529 -157.7132 -103.3582 -101.0514 7.5811 6.0084 -5.2911 -37.0056 17.3494 19.6562 7.5811 6.0084 -5.2911 301.0024 -8.9138 -7.9818 18.6864 -74.3688 -61.8275 22.2494 -3.3927 -3.4703 -8.2194 -14790.8567 -434.1606 -410.2902 344.4854 281.0667 -162.5547 -29.5559 -129.4340 -33.4635 -2050.6750 -1990.4317 -135.5068 -148.0394 -35.1506 -50.1750 0 -1697.1120753 6.804E-9 2.689E-4 -27.5127545,12.8988753,14.6138791,5.6363567,4.467089,-3.93378 C01 [X(C10H10Cl1N1S2)] 1.1053455 -1.0533719 -0.858926 @ -0.000580539 -0.000182452 -0.000139714 -0.000110291 0.000065028 -0.000010626 -0.000680730 0.000464398 0.000288712 0.000888691 -0.000503806 -0.000517846 0.000476959 -0.000093061 0.000035584 -0.000219945 0.000050046 0.000009996 -0.000336653 0.000396996 0.000339890 0.000026362 -0.000053010 0.000094488 0.000047183 0.000072089 -0.000079156 0.000835334 -0.000294454 -0.000233035 -0.000105654 -0.000026520 -0.000037618 -0.000110432 -0.000043948 -0.000026831 0.000785157 0.000228282 0.000217307 -0.000548105 -0.000013842 0.000189927 -0.000090203 -0.000026370 -0.000038222 -0.000054852 -0.000053910 -0.000096464 0.000021397 -0.000072338 -0.000080487 0.000051200 -0.000064356 -0.000060338 -0.000028439 -0.000005967 -0.000028378 -0.000030022 -0.000004904 0.000024556 -0.000115577 0.000070312 0.000086171 -0.000127621 0.000086529 0.000051064 0.000001915 -0.000007119 0.000003805 0.000004864 0.000012377 0.000007214 233.6966999999999 AuxInfo=1/0/N:8,9,11,12,7,10,5,14,6,13,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.2,9.3,10.3,12.1/rA:24ClSSN1CC3CC3C3CC3C3C3C2HHHHHHHHHH/rB:;;;s2;s5;s2;s6;s6;s3s7;s8;s9;s1s11s12;s3s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000224194 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10ClNS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.6966999999999 0 1 AuxInfo=1/0/N:8,9,11,12,7,10,5,14,6,13,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.2,9.3,10.3,12.1/rA:24ClSSN1CC3CC3C3CC3C3C3C2HHHHHHHHHH/rB:;;;s2;s5;s2;s6;s6;s3s7;s8;s9;s1s11s12;s3s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9093.inp" -scrdir="/scratch/" chk=000224194-Freq.chk nprocshared=4 mem=3GB #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 000224194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000884 0.000277 0.104209 0.035042 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.505140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.9130331606 184 412 184 63 63 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6966999999999 AuxInfo=1/0/N:8,9,11,12,7,10,5,14,6,13,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.2,9.3,10.3,12.1/rA:24ClSSN1CC3CC3C3CC3C3C3C2HHHHHHHHHH/rB:;;;s2;s5;s2;s6;s6;s3s7;s8;s9;s1s11s12;s3s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.026443 0.000000 11.532111 4.533273 0.000000 13.400916 6.494372 2.942064 0.000000 6.152831 1.919879 5.650948 8.052446 0.000000 4.644032 2.811020 7.052194 9.275136 1.508813 0.000000 8.766630 1.901108 2.798364 5.236792 2.875410 4.253877 0.000000 4.106294 3.601368 7.815912 9.948846 2.543545 1.418818 5.076070 0.000000 4.106557 3.609940 7.847501 9.972432 2.544431 1.418806 5.100292 2.441282 0.000000 9.795838 2.777124 1.931712 3.794601 4.259947 5.500140 1.528850 6.242777 6.266083 0.000000 2.794549 4.804534 9.159988 11.177178 3.846116 2.464816 6.413722 1.412005 2.829487 7.513626 0.000000 2.794640 4.810941 9.187223 11.198271 3.846836 2.464880 6.433114 2.829391 1.412220 7.533125 2.462503 0.000000 1.825240 5.283549 9.752313 11.731880 4.327592 2.818797 6.971805 2.425094 2.425222 8.060476 1.408290 1.408200 0.000000 12.566763 5.570615 1.742472 1.200217 7.007222 8.295998 4.149619 9.004972 9.030978 2.801040 10.280269 10.303208 10.850551 0.000000 6.644419 2.477326 5.599513 8.121023 1.102722 2.174919 2.980125 3.424762 2.706344 4.408794 4.608425 4.098330 4.849091 7.039275 0.000000 6.642894 2.475102 5.572136 8.106222 1.102839 2.174475 2.955394 2.706163 3.423589 4.391044 4.097334 4.607139 4.847800 7.020871 1.802829 0.000000 8.954809 2.480221 2.986881 5.589954 2.995159 4.408954 1.103896 5.020269 5.467390 2.187149 6.415481 6.774190 7.152773 4.467373 3.238430 2.655419 0.000000 8.979075 2.481335 2.987302 5.584640 2.992557 4.419369 1.103812 5.454952 5.062548 2.186405 6.771589 6.456987 7.173701 4.462884 2.678341 3.201244 1.806072 0.000000 4.963524 3.652873 7.510700 9.647525 2.752420 2.180863 4.904666 1.095969 3.436904 6.034581 2.169006 3.925334 3.417394 8.701672 3.756896 2.505156 4.640450 5.430261 0.000000 4.963872 3.668649 7.569628 9.691540 2.754031 2.180970 4.949695 3.437003 1.096017 6.078119 3.925484 2.169262 3.417553 8.750201 2.504299 3.755726 5.466845 4.705625 4.346672 0.000000 9.840396 2.997636 2.487486 3.749143 4.614390 5.731071 2.195555 6.597017 6.273634 1.100504 7.778171 7.503347 8.155841 2.935463 4.653115 4.979241 3.113763 2.533765 6.549468 5.957736 0.000000 9.817468 2.995784 2.487644 3.756283 4.616172 5.722771 2.195779 6.241177 6.605016 1.100531 7.468945 7.778064 8.136784 2.941911 4.997679 4.646826 2.535796 3.113391 5.909347 6.576625 1.810146 0.000000 2.922604 5.596728 9.847344 11.799765 4.727681 3.458508 7.167272 2.185540 3.923021 8.215921 1.093570 3.449760 2.177444 10.929635 5.563836 4.806968 7.065077 7.619412 2.508612 5.019000 8.547547 8.055591 0.000000 2.923221 5.606259 9.891766 11.834800 4.728491 3.458452 7.197640 3.922960 2.185503 8.247159 3.449962 1.093603 2.177633 10.967464 4.807574 5.562257 7.633098 7.120681 5.018886 2.508500 8.102022 8.556289 4.347450 0.000000 C10H10ClNS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6966999999999 AuxInfo=1/0/N:8,9,11,12,7,10,5,14,6,13,1,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.2,9.3,10.3,12.1/rA:24ClSSN1CC3CC3C3CC3C3C3C2HHHHHHHHHH/rB:;;;s2;s5;s2;s6;s6;s3s7;s8;s9;s1s11s12;s3s4;s5;s5;s7;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2603186 0.1089232 0.1081945 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= 6786 NPrTT= 32706 LenC2= 5438 LenP2D= 16973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.03D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1696.84332827136 -1696.72440503252 0.118923238839 -1696.96095189235 -0.236546859831 -1696.99092487234 -0.029972979991 -1697.10825050141 -0.117325629067 -1697.11134440913 -0.003093907726 -1697.11192283080 -0.000578421667 -1697.11198912862 -0.000066297823 -1697.11199468310 -0.000005554474 -1697.11209772347 -0.000103040378 -1697.11209788737 -0.000000163898 -1697.11209789873 -0.000000011361 -1697.11209810187 -0.000000203132 -1697.11209811242 -0.000000010558 -1697.11209811441 -0.000000001988 -1697.11209811451 -0.000000000094 -1697.11209811454 -0.000000000034 -1697.11209811453 0.000000000008 -1697.11209811 18 1.691356083382e+03 -6.010272006013e+03 1.620890791356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021819. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.02D-14 1.33D-09 XBig12= 4.64D+02 1.17D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 1.65D+02 4.87D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 8.94D-01 1.92D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 1.23D-03 4.82D-03. 57 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 2.52D-07 5.79D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 2.82D-11 5.85D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 1.31D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 360 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.445 3.811 106.635 -0.222 0.221 112.279 434.371 6.648 210.653 -0.412 -0.059 217.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.400S Sat Dec 2 15:14:30 2017 -100.71094 -88.14787 -88.09807 -14.02983 -9.98008 -9.97078 -9.96946 -9.95894 -9.95284 -9.94339 -9.93374 -9.93371 -9.93269 -9.93264 -9.18992 -7.74819 -7.69848 -7.01568 -7.00199 -7.00158 -5.77226 -5.76631 -5.75665 -5.72229 -5.71764 -5.70670 -0.84694 -0.82246 -0.78613 -0.77837 -0.74196 -0.71067 -0.70365 -0.66165 -0.60793 -0.57837 -0.56428 -0.54241 -0.47542 -0.47300 -0.45915 -0.44881 -0.43147 -0.40861 -0.40337 -0.40191 -0.38681 -0.37618 -0.36600 -0.36296 -0.35327 -0.33470 -0.33442 -0.32990 -0.31558 -0.30820 -0.29514 -0.29082 -0.27656 -0.25256 -0.24047 -0.22985 -0.20902 -0.08144 -0.06307 -0.06208 -0.04271 -0.02363 -0.01454 -0.01147 0.00977 0.03388 0.05993 0.07963 0.08492 0.09103 0.11150 0.11981 0.13269 0.13630 0.13903 0.14894 0.15165 0.16630 0.17885 0.18959 0.19559 0.22617 0.23541 0.24293 0.24874 0.25876 0.27133 0.27414 0.28314 0.29097 0.30407 0.30623 0.30836 0.31352 0.31376 0.33550 0.33808 0.34208 0.35204 0.35970 0.38069 0.38414 0.38934 0.40749 0.41544 0.41704 0.43933 0.44689 0.48344 0.48569 0.48606 0.50413 0.53133 0.53834 0.54197 0.59212 0.59496 0.60119 0.60921 0.61504 0.61717 0.63094 0.67271 0.67885 0.68889 0.72055 0.72341 0.74043 0.76074 0.77691 0.79470 0.84793 0.87576 0.88527 0.91229 0.92634 0.93837 0.95491 1.00124 1.00948 1.01417 1.03053 1.06053 1.08136 1.11434 1.14535 1.18583 1.23869 1.29541 1.30083 1.32146 1.43231 5.07893 5.08984 5.13393 5.13868 5.19270 5.24868 5.86700 5.89779 5.90227 7.30840 7.35556 8.79331 22.27418 22.41727 22.47322 22.48918 22.54622 22.57757 22.59322 22.63845 22.66110 22.75326 31.46189 191.53941 191.59588 217.69388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl S S N C C C C C C C C C C H H H H H H H H H H -0.052289 0.183191 0.291926 0.019814 -0.804648 0.494196 -0.602252 -0.359359 -0.360515 -0.604123 -0.205543 -0.205574 -0.100043 -0.353451 0.268654 0.267744 0.265788 0.265852 0.242790 0.242819 0.294032 0.293980 0.258489 0.258520 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S S N C C C C C C C C C C -0.052289 0.183191 0.291926 0.019814 -0.268251 0.494196 -0.070613 -0.116569 -0.117696 -0.016110 0.052946 0.052947 -0.100043 -0.353451 0.00000 1.03927626e+00 -1.40903421e+00 6.10993421e-02 2.84445340e+02 3.81088768e+00 1.06635342e+02 -2.22217751e-01 2.20827566e-01 1.12279212e+02 -12.1245 -0.0020 0.0012 0.0013 3.3011 5.3788 14.2380 22.8368 28.7996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1943 18.8983 28.7638 32.9295 44.6512 71.9267 93.8333 109.2811 137.8153 233.7407 235.7311 262.2056 320.3608 351.7282 380.9637 386.0010 406.6483 436.2571 494.8325 625.6883 626.2543 626.3585 633.6049 646.7258 720.8530 742.0670 783.0850 802.0990 828.6706 841.2770 892.4687 952.1219 953.2137 965.6206 1000.4167 1055.6025 1071.4048 1089.6780 1109.4023 1133.7913 1184.2467 1214.8562 1222.2062 1252.1289 1266.4623 1296.1108 1298.7050 1380.3087 1396.0919 1455.6229 1457.6879 1464.0361 1477.7950 1587.2790 1600.6679 2098.4484 3013.9843 3019.0532 3055.0121 3084.4037 3092.4265 3136.7292 3138.9032 3142.7211 3172.6914 3175.7589 8.0569 6.1698 12.4608 5.9912 2.1194 10.2730 4.0277 11.8894 9.6624 4.6460 8.1617 6.2476 7.7702 2.7159 12.6097 9.0048 2.8694 9.0133 3.3972 6.4467 9.5809 6.9539 11.6910 5.5942 3.7196 4.7089 1.1097 4.0792 1.2473 1.7621 1.4523 1.3570 1.3244 1.3749 4.2348 4.4526 2.7665 1.2683 1.0558 1.0939 1.1180 1.1804 2.6445 1.2409 1.1850 1.2691 1.2289 7.5706 2.8061 1.0939 1.1026 1.1039 2.4991 7.3891 6.3113 12.7198 1.0557 1.0567 1.0560 1.1092 1.1091 1.0901 1.0901 1.1114 1.0952 1.0963 0.0005 0.0013 0.0061 0.0038 0.0025 0.0313 0.0209 0.0837 0.1081 0.1496 0.2672 0.2531 0.4698 0.1980 1.0783 0.7905 0.2796 1.0107 0.4901 1.4870 2.2139 1.6074 2.7653 1.3786 1.1388 1.5278 0.4009 1.5463 0.5046 0.7348 0.6815 0.7248 0.7090 0.7553 2.4972 2.9232 1.8710 0.8873 0.7656 0.8285 0.9238 1.0264 2.3275 1.1463 1.1198 1.2561 1.2212 8.4983 3.2224 1.3656 1.3803 1.3940 3.2156 10.9685 9.5274 33.0010 5.6505 5.6747 5.8070 6.2172 6.2492 6.3194 6.3281 6.4672 6.4953 6.5146 0.1517 0.0890 1.2567 1.1286 0.9453 1.4694 4.4221 2.4325 0.7821 0.0660 1.4978 4.7170 0.2205 0.7289 0.2624 15.9011 0.0006 5.3230 19.7021 13.7119 16.2422 0.3432 0.5268 33.5787 5.2804 19.0725 8.8714 16.6454 0.0321 47.2186 1.3388 0.0213 0.0407 0.0055 43.4670 7.3223 47.3334 4.3841 2.5661 4.5883 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