Gaussian 09 GINC-KIMIK2065 CBGUSER 000237099 EM64L-G09RevD.01 10-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 213.57949999999988 0 1 AuxInfo=1/0/N:14,13,12,9,15,10,11,8,6,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:23ClO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s2s3s4;s1s6;s6;s3;s3s5;s8;s9;s12s13;s5s10;s4;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11602.inp" -scrdir="/scratch/" chk=000237099.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 000237099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 2 0 0 0 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 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 3 3 3 4 4 4 5 5 6 6 8 9 9 10 10 11 12 12 13 13 14 15 8 7 7 10 11 6 7 16 11 15 8 9 12 13 17 15 18 19 14 20 14 21 22 23 1.7248 1.2137 1.4453 1.4246 1.4364 1.4315 1.4037 1.0269 1.3327 1.4123 1.413 1.4067 1.3954 1.3954 1.0975 1.3825 1.0719 1.0842 1.3969 1.0918 1.3988 1.0917 1.0891 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 6 6 7 11 4 4 8 2 2 3 1 1 6 6 6 13 3 3 15 3 3 5 8 8 14 9 9 14 12 12 13 5 5 10 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 11 7 16 16 15 8 9 9 3 4 4 6 12 12 13 17 17 15 18 18 5 19 19 14 20 20 14 21 21 13 22 22 10 23 23 129.9817 123.9093 106.109 124.1586 116.8303 119.0111 107.2306 118.8953 122.5849 118.5197 118.9809 126.0297 114.9894 120.7581 118.0154 121.2264 120.0452 120.4006 119.5543 106.2373 123.2134 130.5493 110.1352 121.6078 128.257 119.5676 119.9352 120.4972 120.8566 119.2601 119.8834 119.7845 119.9585 120.257 110.2879 120.3056 129.4065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 11 11 7 7 11 11 7 7 10 10 7 7 16 16 6 6 16 16 15 15 11 11 4 4 9 9 4 4 8 8 1 1 6 6 6 6 17 17 3 3 18 18 8 8 20 20 9 9 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 7 7 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 11 11 15 15 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 2 4 2 4 15 18 15 18 5 19 5 19 8 9 8 9 2 3 2 3 3 19 10 23 1 12 1 12 13 17 13 17 14 20 14 20 14 21 14 21 5 23 5 23 13 22 13 22 12 22 12 22 -179.9915 -0.0037 0.0097 179.9975 -179.9762 0.01 0.0227 -179.9911 179.9765 -0.003 -0.0226 179.9979 179.9676 -0.0305 -0.018 179.9839 -0.0009 -179.9876 179.9844 -0.0023 0.0129 179.9907 0.002 179.9997 -0.0017 -179.9958 179.9965 0.0025 179.9982 0.0076 0.0 -179.9905 -179.9967 -0.0051 -0.0025 179.9891 -0.0025 -179.9942 179.9881 -0.0036 -0.0159 179.9867 179.9993 0.0019 0.0 179.9947 -179.9916 0.0032 0.0025 -179.9923 179.9941 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5447 LenP2D= 18264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.42D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01092 0.01238 0.01275 0.01390 0.01466 0.01510 0.01643 0.01661 0.01751 0.01853 0.01976 0.02008 0.02034 0.02073 0.02105 0.02116 0.02126 0.02132 0.02138 0.02141 0.13572 0.15534 0.16000 0.16000 0.16000 0.16004 0.16017 0.16196 0.17380 0.21961 0.22162 0.22730 0.23076 0.23722 0.24234 0.24949 0.25132 0.27053 0.29091 0.33850 0.34535 0.34623 0.34938 0.35538 0.36151 0.36371 0.37111 0.37396 0.39000 0.40564 0.40962 0.41364 0.42979 0.43222 0.43586 0.45217 0.45624 0.46037 0.47533 0.51302 0.56676 0.57939 0.90423 RFO step: Lambda=-3.05831545D-06. 1 2 3 0.00170142 0.00000229 0.00000000 0.00000088 0.00000027 0.00000027 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.47746 2.37774 2.72663 2.67604 2.66364 2.68046 2.61736 1.93596 2.52893 2.67232 2.68709 2.68604 2.64902 2.66469 2.06262 2.62462 2.05387 2.05195 2.67212 2.06654 2.66972 2.06879 2.06769 2.05476 2.28854 2.13660 1.85804 2.22045 1.99279 2.06994 1.83937 2.06444 2.16464 2.05411 2.10227 2.20179 1.97912 2.07401 2.06906 2.14011 2.09577 2.06861 2.11881 1.84365 2.16683 2.27270 1.94915 2.11718 2.21686 2.07574 2.09321 2.11423 2.11388 2.07538 2.09393 2.08677 2.08755 2.10887 1.93457 2.11292 2.23570 -3.14109 -0.00019 0.00033 3.14124 -3.14150 0.00000 0.00024 -3.14145 3.14141 0.00006 -0.00031 3.14153 3.14153 -0.00006 0.00001 -3.14159 -0.00030 -3.14116 3.14122 0.00036 0.00025 3.14158 -0.00009 3.14151 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00009 3.14149 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00021 -0.00081 0.00004 0.00035 -0.00002 -0.00011 0.00048 -0.00023 -0.00010 -0.00010 0.00010 0.00018 0.00010 0.00003 -0.00003 -0.00021 -0.00001 0.00004 0.00017 -0.00005 0.00009 0.00001 0.00003 0.00005 -0.00005 0.00012 -0.00007 -0.00022 -0.00004 0.00026 0.00027 0.00016 -0.00005 -0.00011 -0.00008 -0.00026 0.00035 0.00007 -0.00023 0.00016 -0.00001 0.00008 -0.00007 0.00006 -0.00003 -0.00002 -0.00014 0.00008 0.00006 -0.00011 0.00011 0.00000 0.00008 -0.00003 -0.00006 -0.00002 0.00005 -0.00003 -0.00012 0.00002 0.00010 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00014 -0.00025 -0.00004 0.00019 -0.00002 -0.00001 0.00012 0.00008 -0.00011 -0.00025 0.00009 -0.00021 -0.00014 0.00005 0.00001 -0.00015 -0.00008 0.00003 -0.00011 -0.00018 -0.00003 -0.00004 -0.00009 -0.00043 0.00056 -0.00013 -0.00041 0.00019 0.00022 -0.00008 0.00026 0.00001 -0.00027 0.00011 -0.00005 -0.00007 -0.00020 -0.00021 0.00042 0.00002 0.00001 -0.00003 0.00006 -0.00027 0.00020 0.00007 0.00007 -0.00014 -0.00028 0.00024 0.00004 0.00006 0.00003 -0.00009 0.00005 0.00004 -0.00009 0.00008 -0.00009 0.00001 0.00006 -0.00003 0.00004 -0.00006 0.00002 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00005 -0.00006 0.00005 0.00004 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 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 -0.00084 0.00000 0.00094 -0.00003 -0.00016 0.00120 -0.00056 -0.00017 -0.00026 0.00011 0.00052 0.00019 0.00006 -0.00015 -0.00048 -0.00005 0.00012 0.00039 -0.00016 0.00018 0.00003 0.00010 0.00013 -0.00037 0.00046 -0.00010 -0.00050 -0.00079 0.00129 0.00105 0.00028 0.00033 -0.00061 -0.00054 -0.00083 0.00138 -0.00001 -0.00093 0.00094 -0.00007 0.00051 -0.00044 0.00030 -0.00020 -0.00010 -0.00063 0.00043 0.00020 -0.00058 0.00064 -0.00005 0.00042 -0.00010 -0.00032 -0.00009 0.00030 -0.00021 -0.00062 0.00008 0.00054 -0.00179 0.00106 -0.00115 0.00171 -0.00040 0.00005 -0.00096 -0.00052 0.00074 -0.00022 0.00124 0.00029 0.00014 0.00017 -0.00013 -0.00010 0.00138 -0.00167 0.00166 -0.00139 -0.00097 0.00005 0.00033 0.00034 0.00003 0.00004 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00042 0.00040 -0.00006 -0.00008 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00115 -0.00098 -0.00025 0.00090 0.00016 -0.00018 0.00119 -0.00044 -0.00009 -0.00037 -0.00014 0.00061 -0.00002 -0.00009 -0.00010 -0.00046 -0.00020 0.00004 0.00042 -0.00027 0.00000 0.00000 0.00006 0.00003 -0.00079 0.00102 -0.00023 -0.00091 -0.00060 0.00151 0.00097 0.00054 0.00034 -0.00088 -0.00043 -0.00088 0.00131 -0.00021 -0.00114 0.00135 -0.00005 0.00052 -0.00047 0.00036 -0.00047 0.00010 -0.00057 0.00051 0.00006 -0.00086 0.00088 -0.00001 0.00048 -0.00007 -0.00041 -0.00005 0.00034 -0.00030 -0.00054 -0.00001 0.00055 -0.00173 0.00103 -0.00111 0.00165 -0.00038 0.00004 -0.00093 -0.00050 0.00071 -0.00021 0.00120 0.00028 0.00013 0.00017 -0.00013 -0.00009 0.00133 -0.00161 0.00160 -0.00134 -0.00093 0.00005 0.00031 0.00033 0.00003 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00040 0.00038 -0.00006 -0.00008 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 3.47860 2.37676 2.72638 2.67694 2.66380 2.68028 2.61855 1.93552 2.52884 2.67195 2.68695 2.68665 2.64900 2.66460 2.06252 2.62416 2.05368 2.05199 2.67254 2.06628 2.66972 2.06879 2.06775 2.05479 2.28775 2.13762 1.85781 2.21954 1.99219 2.07145 1.84035 2.06498 2.16498 2.05323 2.10184 2.20090 1.98044 2.07380 2.06792 2.14146 2.09572 2.06913 2.11833 1.84401 2.16636 2.27281 1.94858 2.11769 2.21692 2.07488 2.09409 2.11422 2.11436 2.07531 2.09352 2.08672 2.08789 2.10857 1.93403 2.11291 2.23625 3.14036 0.00084 -0.00077 -3.14030 3.14130 0.00004 -0.00069 3.14123 -3.14107 -0.00015 0.00089 -3.14138 -3.14152 0.00011 -0.00011 3.14151 0.00103 3.14041 -3.14037 -0.00098 -0.00068 -3.14156 0.00022 -3.14135 0.00002 -3.14156 3.14158 0.00001 3.14156 -0.00002 0.00000 -3.14158 -3.14159 0.00001 -0.00001 3.14159 0.00000 -3.14159 3.14158 -0.00001 0.00031 -3.14131 3.14154 -0.00008 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000807 0.000130 0.005729 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.834237e-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 3 3 3 4 4 4 5 5 6 6 8 9 9 10 10 11 12 12 13 13 14 15 8 7 7 10 11 6 7 16 11 15 8 9 12 13 17 15 18 19 14 20 14 21 22 23 1.8402 1.2582 1.4429 1.4161 1.4095 1.4184 1.385 1.0245 1.3383 1.4141 1.4219 1.4214 1.4018 1.4101 1.0915 1.3889 1.0869 1.0858 1.414 1.0936 1.4128 1.0948 1.0942 1.0873 -DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 7 10 6 6 7 11 4 4 8 2 2 3 1 1 6 6 6 13 3 3 15 3 3 5 8 8 14 9 9 14 12 12 13 5 5 10 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 11 7 16 16 15 8 9 9 3 4 4 6 12 12 13 17 17 15 18 18 5 19 19 14 20 20 14 21 21 13 22 22 10 23 23 131.1239 122.4183 106.4578 127.2226 114.1783 118.5991 105.3884 118.2835 124.0249 117.6916 120.4514 126.1531 113.3955 118.8323 118.5484 122.6194 120.0788 118.5225 121.3987 105.6336 124.1502 130.2163 111.6778 121.3055 127.0167 118.9311 119.9323 121.1366 121.1163 118.9107 119.9731 119.563 119.6077 120.8293 110.8425 121.0612 128.0963 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 11 11 7 7 11 11 7 7 10 10 7 7 16 16 6 6 16 16 15 15 11 11 4 4 9 9 4 4 8 8 1 1 6 6 6 6 17 17 3 3 18 18 8 8 20 20 9 9 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 7 7 10 10 10 10 11 11 11 11 6 6 6 6 7 7 7 7 11 11 15 15 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 2 4 2 4 15 18 15 18 5 19 5 19 8 9 8 9 2 3 2 3 3 19 10 23 1 12 1 12 13 17 13 17 14 20 14 20 14 21 14 21 5 23 5 23 13 22 13 22 12 22 12 180.0285 -0.0108 0.0192 -180.0202 180.0053 0.0001 0.0135 180.0083 -180.0105 0.0035 -0.0179 -180.0038 -180.0034 -0.0037 0.0006 180.0004 -0.0171 180.0249 -180.0214 0.0207 0.0142 -180.0008 -0.0052 -180.005 -0.0006 -180.0002 179.9996 0.0 180.0002 0.0001 0.0 -180.0002 -179.9996 0.0004 0.0 180.0 0.0 -179.9999 180.0001 0.0002 -0.0054 -180.0057 180.0002 -0.0001 -0.0001 -180.0001 -180.0001 -0.0001 0.0001 180.0001 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.57949999999988 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1.40411 -0.01228 0.04911 0.00493 0.56497 0.10364 -0.68338 0.00755 -0.22775 -0.11864 -0.31113 -0.11227 0.00032 0.49452 -1.30810 0.85904 -0.16392 1.05482 -0.32475 -0.14170 -0.21741 -1.12969 0.41775 0.81842 -0.60960 0.58520 -1.26536 1.00082 1.05029 0.77068 -1.08227 2.71504 0.85021 0.05511 -0.41294 0.62106 0.09977 -1.98757 -1.44720 -0.00576 0.00000 0.00215 -0.05650 -0.04260 -0.02211 0.00085 -0.07708 -0.12636 -0.01012 0.00555 -0.00636 0.00135 0.01462 0.00357 0.02705 -0.06487 -0.07749 0.01857 -0.00821 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74381 1.22405 0.97445 1.00959 1.08645 0.93105 1.80127 1.78503 1.80273 0.22694 0.22811 0.22750 0.90949 0.70513 0.92154 0.90436 0.56497 0.96403 1.13243 0.85924 0.97040 0.84356 1.31101 1.06180 1.04682 0.42831 0.19814 0.37582 1.15930 0.83094 0.83781 0.72183 0.97603 0.97908 1.11048 0.11975 0.08382 0.43308 1.15909 0.83117 0.81615 0.76255 0.95514 0.99019 1.18035 0.15642 0.16538 0.48709 1.15985 0.83030 0.89382 0.76461 1.12926 0.92012 0.84798 0.26187 -0.02398 0.29714 1.17435 0.81404 0.76440 0.26070 0.80354 0.94807 0.83472 -0.11184 -0.27949 0.19144 1.17441 0.81438 0.79395 0.12391 0.84938 0.87547 0.79483 0.07064 0.03989 0.14005 1.17430 0.81391 0.74071 0.69185 0.95164 0.78766 0.87828 0.15563 -0.05436 0.27104 1.17432 0.81407 0.75299 0.54269 0.95076 0.92360 0.76525 0.02928 0.11296 0.23060 1.17434 0.81432 0.76294 0.41677 0.93344 0.82033 0.85783 0.06152 0.06081 0.26915 1.17446 0.81425 0.78373 0.42808 0.77799 0.95791 0.81829 0.09410 0.08402 0.21027 1.17436 0.81407 0.75464 0.50121 0.90714 0.94770 0.77456 0.01121 0.10004 0.22458 1.17438 0.81410 0.75512 0.53041 0.92197 0.94627 0.75374 -0.01580 0.11860 0.23966 1.17437 0.81415 0.75569 0.51523 0.94876 0.91159 0.76481 0.14747 -0.03628 0.23919 1.17439 0.81424 0.76596 0.49229 0.91515 0.87669 0.80865 0.12432 0.09797 0.23850 0.48689 0.19245 0.50136 0.18767 0.51946 0.23470 0.50638 0.20566 0.51294 0.23151 0.51639 0.24567 0.51721 0.24249 0.51595 0.21896 -3.8540 -2.0807 0.0010 4.3798 -99.6696 -88.6302 -97.7491 -7.9619 0.0060 -0.0023 -4.3199 6.7194 -2.3994 -7.9619 0.0060 -0.0023 -132.5932 54.5833 0.0077 21.4368 1.4987 -0.0053 18.1641 19.7540 0.0103 -0.0150 -4833.3581 -1146.6912 -102.2595 -219.3575 0.0866 -119.4948 0.0523 -0.0937 0.0713 -832.3718 -844.6914 -226.2403 -0.0483 -0.0005 -13.5818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:14,13,12,9,15,10,11,8,6,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:23ClO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s2s3s4;s1s6;s6;s3;s3s5;s8;s9;s12s13;s5s10;s4;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342272 0.000000 4.872810 2.346329 0.000000 3.003493 2.357490 2.363747 0.000000 6.840047 4.153520 2.274044 4.626204 0.000000 2.816378 2.987532 3.735067 1.418438 6.008847 0.000000 4.352213 1.258244 1.442872 1.385047 3.637027 2.511404 0.000000 1.840191 4.391365 4.774884 2.438298 7.001063 1.421947 3.759198 0.000000 4.130505 2.919415 4.472439 2.507712 6.687900 1.421393 3.052542 2.433268 0.000000 4.596585 3.701381 1.416102 2.931334 2.307903 4.335721 2.602860 5.036950 5.371072 0.000000 6.280740 2.838156 1.409535 3.689298 1.338255 4.986244 2.499854 6.125734 5.498857 2.263433 0.000000 2.795874 5.402654 6.107255 3.744953 8.357712 2.477087 4.978649 1.401800 2.839201 6.435736 7.421355 0.000000 4.629354 4.278280 5.868317 3.778467 8.095211 2.453116 4.458419 2.789183 1.410091 6.698191 6.908367 2.442657 0.000000 4.115604 5.354731 6.571242 4.269267 8.843765 2.852632 5.261247 2.425345 2.458291 7.161315 7.761029 1.414025 1.412757 0.000000 5.931163 4.539753 2.234816 4.254199 1.414133 5.671219 3.658110 6.424267 6.611717 1.388889 2.189765 7.821837 7.975813 8.514284 0.000000 2.399731 3.243673 2.484941 1.024468 4.571176 2.062002 2.079980 2.531803 3.376084 2.506620 3.894384 3.932470 4.515007 4.746279 3.895121 0.000000 4.982560 2.194430 4.186469 2.744835 6.260338 2.166414 2.753875 3.420168 1.091493 5.306260 4.984805 3.930628 2.187106 3.452863 6.411706 3.745883 0.000000 3.713106 4.211915 2.216893 2.780003 3.369999 4.057148 2.981089 4.465640 5.285198 1.086863 3.309293 5.859620 6.504137 6.756657 2.249359 2.017505 5.441826 0.000000 6.942441 2.590807 2.180914 4.115816 2.172486 5.246676 2.762550 6.521471 5.480135 3.296266 1.085844 7.723461 6.860553 7.870106 3.252488 4.546825 4.777478 4.298252 0.000000 2.904917 6.431670 6.934116 4.604048 9.141778 3.459516 5.909878 2.165816 3.932620 7.094614 8.291243 1.093568 3.442434 2.189638 8.481455 4.603249 5.023969 6.393437 8.671236 0.000000 5.724103 4.702433 6.571912 4.665230 8.727601 3.438077 5.131454 3.883923 2.163202 7.530247 7.476292 3.436041 1.094757 2.177095 8.749391 5.485459 2.508145 7.435149 7.280684 4.352342 0.000000 4.969685 6.369978 7.662509 5.363218 9.934028 3.946805 6.340502 3.416977 3.451165 8.249835 8.838892 2.173819 2.185748 1.094175 9.606151 5.818115 4.361628 7.820481 8.914477 2.520121 2.520450 0.000000 6.450313 5.621617 3.299411 5.161546 2.183749 6.562065 4.699329 7.178338 7.588675 2.230432 3.219645 8.579622 8.926683 9.373918 1.087333 4.658952 7.450407 2.761637 4.245921 9.152193 9.741756 10.458010 0.000000 1.0872059 0.3000030 0.2351232 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= 170 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5448 LenP2D= 18233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.10D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1084.19250652502 -1083.97046321286 0.222043312162 -1084.41483051827 -0.444367305414 -1084.47736869360 -0.062538175326 -1084.50010370657 -0.022735012969 -1084.50620367046 -0.006099963887 -1084.50681779828 -0.000614127820 -1084.50685850467 -0.000040706397 -1084.50686990236 -0.000011397691 -1084.50690235551 -0.000032453144 -1084.50690214124 0.000000214271 -1084.50690245902 -0.000000317781 -1084.50690254154 -0.000000082520 -1084.50690256737 -0.000000025835 -1084.50690256849 -0.000000001116 -1084.50690256856 -0.000000000066 -1084.50690256855 0.000000000001 -1084.50690257 17 1.080768266656e+03 -4.553858870176e+03 1.385455525943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51628268e+00 -8.18598897e-01 3.89446994e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018307114 -0.045952330 0.000001666 -0.008256795 0.062136274 -0.000017466 0.009301975 -0.007913846 -0.000029391 0.005060623 0.005090378 0.000001071 0.007925208 0.003623853 -0.000016342 0.016574065 -0.004694145 0.000004729 0.007948050 -0.057958362 -0.000010032 -0.011224777 0.031518264 -0.000000901 0.006125459 0.015494537 -0.000002141 -0.000446285 0.014126390 0.000035377 -0.015180099 -0.015871722 0.000054353 -0.006131965 -0.004977029 -0.000005820 -0.004820739 0.008176850 -0.000006945 -0.011260000 0.003587526 -0.000002481 -0.001603357 0.009683580 -0.000022051 -0.003122479 0.003456613 0.000000251 -0.001969227 -0.006117751 0.000005631 -0.006390959 -0.008906546 0.000004661 0.000184699 0.000921637 -0.000003051 -0.000259575 -0.001806524 0.000005163 -0.000322111 0.002079423 0.000003304 -0.003778175 -0.000019616 0.000001644 0.003339351 -0.005677454 -0.000001228 0.062136274 0.013772799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1084.51787457203 -1084.51790433007 -0.000029758037 -1084.51790088026 0.000003449813 -1084.51790572399 -0.000004843729 -1084.51790582518 -0.000000101195 -1084.51790584484 -0.000000019655 -1084.51790584844 -0.000000003602 -1084.51790584865 -0.000000000216 -1084.51790584871 -0.000000000052 -1084.51790584872 -0.000000000012 -1084.51790585 10 1.080329591572e+03 -4.542722137767e+03 1.380072147476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74384 1.22401 0.97482 1.00989 1.08717 0.93733 1.79978 1.78475 1.80288 0.22742 0.22875 0.22780 0.88601 0.69343 0.91975 0.90604 0.63110 0.98287 1.13252 0.85917 0.97397 0.86336 1.30816 1.02497 1.04880 0.44148 0.21414 0.38833 1.15926 0.83097 0.83821 0.70448 0.98491 0.98683 1.11197 0.11644 0.06892 0.42814 1.15907 0.83116 0.81844 0.75030 0.96302 1.00281 1.17391 0.13967 0.15990 0.47602 1.15989 0.83025 0.89656 0.77476 1.12363 0.91432 0.84867 0.26487 -0.02748 0.29719 1.17435 0.81407 0.76497 0.27169 0.80988 0.94199 0.82999 -0.10529 -0.29277 0.19421 1.17445 0.81441 0.79362 0.13308 0.84282 0.86810 0.79052 0.08871 0.03113 0.14794 1.17445 0.81389 0.73867 0.73397 0.93147 0.74139 0.87020 0.12457 -0.04441 0.26903 1.17436 0.81408 0.75417 0.54716 0.94089 0.91865 0.76453 0.03828 0.12512 0.23204 1.17434 0.81434 0.76081 0.42562 0.93372 0.81167 0.86474 0.06151 0.05466 0.27159 1.17442 0.81425 0.78293 0.42224 0.78590 0.96485 0.81670 0.09831 0.08348 0.20726 1.17438 0.81410 0.75578 0.51672 0.90214 0.94516 0.76979 0.01325 0.09931 0.22668 1.17441 0.81413 0.75605 0.53544 0.91429 0.94262 0.74875 -0.01423 0.10709 0.24054 1.17440 0.81418 0.75564 0.52918 0.94464 0.89969 0.76302 0.14563 -0.03189 0.24303 1.17441 0.81423 0.76555 0.50018 0.90558 0.88320 0.80393 0.11875 0.10210 0.23919 0.48709 0.18986 0.50415 0.18485 0.51229 0.24262 0.50601 0.20536 0.51078 0.23046 0.51416 0.24848 0.51402 0.24570 0.51237 0.22739 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 Cl O N N N C C C C C C C C C C H H H H H H H H -0.067641 -0.254898 -0.230133 -0.474299 -0.082646 0.596897 0.315236 -0.353243 -0.309274 -0.172985 -0.150339 -0.217323 -0.219096 -0.237527 -0.307137 0.323054 0.311000 0.245093 0.288632 0.258757 0.237357 0.240279 0.260235 0.00000 -1.75168215e+00 -7.69125371e-01 3.01234690e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4523 -1.9549 0.0008 4.8626 -98.5379 -90.2746 -98.1028 -8.3028 0.0051 -0.0018 -2.8995 5.3638 -2.4643 -8.3028 0.0051 -0.0018 -153.1948 51.4936 -0.0188 16.8895 3.6588 -0.0154 16.0956 19.4795 -0.0079 0.0004 -4757.6693 -1194.0949 -102.9516 -170.6588 0.0449 -100.5086 0.0937 -0.0871 0.1213 -821.2883 -835.6635 -233.7830 0.0021 -0.0040 -3.2932 0 -1084.5179058 5.83E-9 2.161E-4 -2.1556953,3.9878566,-1.8321613,-6.1729519,0.0037882,-0.0013416 C01 [X(C10H8Cl1N3O1)] -1.7516822 -0.7691254 0.0003012 @ -0.000003971 -0.000221191 0.000000244 0.000004676 -0.000811445 0.000038133 0.000010559 0.000507425 -0.000009990 -0.000291737 -0.000443627 0.000019632 -0.000363692 -0.000130539 -0.000025033 0.000338707 -0.000206841 0.000005134 0.000259964 0.000907127 -0.000095763 -0.000041176 0.000446120 0.000000014 0.000041049 0.000167335 0.000000692 0.000338504 -0.000227546 0.000022618 0.000159942 0.000045126 0.000041754 -0.000072573 -0.000443052 -0.000000421 0.000082550 0.000024836 -0.000000647 -0.000110521 0.000080587 -0.000000114 -0.000091719 -0.000066696 0.000000650 -0.000204552 0.000193239 0.000003696 -0.000072476 0.000019698 -0.000000500 0.000002554 0.000012647 0.000001515 0.000012400 0.000036096 -0.000000310 -0.000012198 0.000071362 -0.000000199 -0.000015818 0.000008186 0.000000065 -0.000027182 0.000046524 0.000000182 0.000056711 -0.000015370 -0.000001353 213.57949999999988 AuxInfo=1/0/N:14,13,12,9,15,10,11,8,6,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:23ClO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s2s3s4;s1s6;s6;s3;s3s5;s8;s9;s12s13;s5s10;s4;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000237099 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57949999999988 0 1 AuxInfo=1/0/N:14,13,12,9,15,10,11,8,6,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:23ClO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s2s3s4;s1s6;s6;s3;s3s5;s8;s9;s12s13;s5s10;s4;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12012.inp" -scrdir="/scratch/" chk=000237099-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 000237099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 2 0 0 0 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 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| 0.000898 0.000213 0.006332 0.002346 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.383290e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.8024560629 174 404 174 57 57 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 23 23 23 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 0 213.57949999999988 AuxInfo=1/0/N:14,13,12,9,15,10,11,8,6,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:23ClO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s2s3s4;s1s6;s6;s3;s3s5;s8;s9;s12s13;s5s10;s4;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342272 0.000000 4.872810 2.346329 0.000000 3.003494 2.357491 2.363747 0.000000 6.840047 4.153521 2.274044 4.626204 0.000000 2.816379 2.987533 3.735068 1.418439 6.008847 0.000000 4.352213 1.258244 1.442872 1.385047 3.637027 2.511404 0.000000 1.840191 4.391365 4.774884 2.438297 7.001063 1.421947 3.759197 0.000000 4.130505 2.919415 4.472438 2.507712 6.687900 1.421392 3.052542 2.433267 0.000000 4.596585 3.701382 1.416103 2.931334 2.307903 4.335723 2.602861 5.036950 5.371072 0.000000 6.280740 2.838156 1.409535 3.689298 1.338255 4.986244 2.499854 6.125733 5.498857 2.263433 0.000000 2.795874 5.402654 6.107255 3.744953 8.357712 2.477087 4.978648 1.401800 2.839201 6.435736 7.421355 0.000000 4.629354 4.278279 5.868316 3.778467 8.095211 2.453115 4.458418 2.789183 1.410091 6.698191 6.908366 2.442657 0.000000 4.115605 5.354731 6.571242 4.269268 8.843765 2.852632 5.261247 2.425345 2.458292 7.161316 7.761029 1.414025 1.412758 0.000000 5.931163 4.539754 2.234816 4.254198 1.414133 5.671219 3.658110 6.424267 6.611716 1.388888 2.189765 7.821836 7.975812 8.514284 0.000000 2.399732 3.243673 2.484940 1.024468 4.571176 2.062002 2.079980 2.531803 3.376084 2.506620 3.894383 3.932471 4.515007 4.746280 3.895121 0.000000 4.982560 2.194430 4.186468 2.744835 6.260338 2.166414 2.753874 3.420168 1.091493 5.306261 4.984805 3.930628 2.187105 3.452863 6.411706 3.745882 0.000000 3.713106 4.211915 2.216893 2.780003 3.369999 4.057148 2.981089 4.465640 5.285198 1.086862 3.309292 5.859620 6.504137 6.756658 2.249358 2.017505 5.441826 0.000000 6.942441 2.590807 2.180913 4.115816 2.172486 5.246675 2.762550 6.521471 5.480134 3.296266 1.085844 7.723461 6.860553 7.870106 3.252488 4.546824 4.777477 4.298251 0.000000 2.904917 6.431670 6.934116 4.604048 9.141778 3.459516 5.909878 2.165817 3.932620 7.094614 8.291243 1.093568 3.442434 2.189638 8.481455 4.603250 5.023969 6.393438 8.671235 0.000000 5.724103 4.702433 6.571912 4.665231 8.727601 3.438077 5.131453 3.883923 2.163203 7.530248 7.476292 3.436041 1.094757 2.177095 8.749391 5.485459 2.508146 7.435149 7.280684 4.352342 0.000000 4.969686 6.369978 7.662509 5.363219 9.934029 3.946804 6.340502 3.416978 3.451165 8.249836 8.838892 2.173820 2.185748 1.094175 9.606152 5.818115 4.361629 7.820481 8.914477 2.520121 2.520450 0.000000 6.450314 5.621618 3.299412 5.161546 2.183750 6.562066 4.699330 7.178338 7.588676 2.230432 3.219645 8.579622 8.926684 9.373919 1.087334 4.658952 7.450407 2.761638 4.245922 9.152193 9.741757 10.458011 0.000000 C10H8ClN3O 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 0 213.57949999999988 AuxInfo=1/0/N:14,13,12,9,15,10,11,8,6,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:23ClO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s2s3s4;s1s6;s6;s3;s3s5;s8;s9;s12s13;s5s10;s4;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0872057 0.3000030 0.2351232 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= 6105 NPrTT= 31214 LenC2= 5448 LenP2D= 18233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.10D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 170 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1084.21484923385 -1083.93231907696 0.282530156888 -1084.41430139750 -0.481982320537 -1084.48350256051 -0.069201163012 -1084.50863294909 -0.025130388578 -1084.51692053896 -0.008287589871 -1084.51774289940 -0.000822360447 -1084.51777478782 -0.000031888418 -1084.51779095511 -0.000016167285 -1084.51792948790 -0.000138532794 -1084.51792881272 0.000000675182 -1084.51792973394 -0.000000921225 -1084.51792972157 0.000000012370 -1084.51792976230 -0.000000040724 -1084.51792976431 -0.000000002007 -1084.51792976460 -0.000000000299 -1084.51792976457 0.000000000038 -1084.51792976 17 1.080329484343e+03 -4.542721758381e+03 1.380071888210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594589. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 4.55D+02 1.26D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 1.02D+02 2.43D+00. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 7.62D-01 1.04D-01. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 7.06D-04 3.55D-03. 63 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 1.79D-07 4.01D-05. 16 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 1.29D-11 4.39D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 1.78D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 357 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.520 11.180 154.357 -0.004 -0.001 53.847 379.963 11.647 338.073 -0.013 -0.008 78.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT951.100S 2018-01-10T11:33:07.000+01:00 -100.73568 -18.77460 -14.08746 -14.07776 -14.00491 -10.07225 -9.99211 -9.99069 -9.96805 -9.95710 -9.94019 -9.93688 -9.93169 -9.93044 -9.92878 -9.21461 -7.04000 -7.02701 -7.02632 -1.00854 -0.94818 -0.90773 -0.83591 -0.81853 -0.78344 -0.71336 -0.70219 -0.69233 -0.63776 -0.59416 -0.57530 -0.55437 -0.54194 -0.53224 -0.50452 -0.46123 -0.44497 -0.44010 -0.42891 -0.41808 -0.41613 -0.40520 -0.39355 -0.38731 -0.38305 -0.36279 -0.35419 -0.33839 -0.31467 -0.30459 -0.30315 -0.26833 -0.25432 -0.24651 -0.22868 -0.22793 -0.22465 -0.08976 -0.06400 -0.04896 -0.04860 0.00000 0.00531 0.03531 0.08019 0.08301 0.09127 0.09812 0.11679 0.11799 0.12556 0.13151 0.14652 0.15175 0.16745 0.17724 0.19684 0.20883 0.21321 0.22596 0.23268 0.25077 0.25502 0.26253 0.26868 0.27726 0.28782 0.29130 0.30545 0.31221 0.31599 0.31625 0.33307 0.33878 0.34359 0.35613 0.36157 0.36663 0.36731 0.37114 0.37636 0.38768 0.39886 0.41162 0.41493 0.41755 0.43872 0.46125 0.47335 0.47673 0.49369 0.51247 0.54253 0.56345 0.57161 0.58801 0.59135 0.59408 0.60433 0.61139 0.61420 0.66138 0.68057 0.68565 0.69068 0.70824 0.74543 0.76378 0.77962 0.79114 0.79755 0.84999 0.87503 0.87811 0.89787 0.91770 0.92826 0.94934 0.97751 1.01279 1.02232 1.07398 1.09265 1.12276 1.15945 1.16329 1.20720 1.22723 1.25348 1.31767 1.34138 1.41030 1.44917 1.47560 1.69366 5.84665 5.88262 5.90526 8.82485 22.24047 22.35761 22.38548 22.46336 22.51204 22.55055 22.61787 22.62351 22.64459 22.74688 31.42165 31.48894 31.50096 41.52412 217.72988 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 Cl O N N N C C C C C C C C C C H H H H H H H H -0.067629 -0.254831 -0.230085 -0.474216 -0.082642 0.596730 0.315095 -0.353239 -0.309188 -0.173004 -0.150359 -0.217320 -0.219093 -0.237512 -0.307144 0.323044 0.311009 0.245109 0.288643 0.258755 0.237362 0.240277 0.260239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N N N C C C C C C C C C C -0.067629 -0.254831 -0.230085 -0.151173 -0.082642 0.596730 0.315095 -0.353239 0.001821 0.072105 0.138284 0.041435 0.018270 0.002765 -0.046905 0.00000 -1.77759203e+00 7.07232979e-01 -2.12505436e-04 2.18519781e+02 1.11804037e+01 1.54357467e+02 -4.47992515e-03 -1.11272815e-03 5.38473423e+01 -22.7614 -7.3209 0.0020 0.0022 0.0027 2.6547 8.2494 45.6136 74.4285 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 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