Gaussian 09 GINC-KIMIK2077 CBGUSER 000200860 EM64L-G09RevD.01 4-Nov-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 253.60689999999988 0 1 AuxInfo=1/0/N:18,17,16,15,14,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28ClN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s1s12;s12;s14;s15;s16s17;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4628.inp" -scrdir="/scratch/" chk=000200860.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 000200860 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 35 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 12 12 14 15 15 16 16 17 17 18 14 10 13 11 13 5 9 12 10 23 24 11 25 26 13 27 28 10 11 14 15 16 17 19 18 20 18 21 22 1.7238 1.383 1.3797 1.3741 1.3877 1.2655 1.392 1.4372 1.3649 1.01 1.0193 1.372 1.0085 1.0081 1.3777 1.0076 1.0078 1.449 1.4497 1.4104 1.4071 1.3952 1.3961 1.0901 1.3984 1.0904 1.3992 1.0897 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 11 5 4 10 10 23 11 11 25 13 13 27 4 4 10 2 2 6 3 3 7 5 5 14 2 2 3 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 2 3 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 16 16 16 17 17 17 18 18 18 13 13 9 12 23 24 24 25 26 26 27 28 28 10 11 11 6 9 9 7 9 9 14 15 15 3 8 8 12 16 16 17 19 19 18 20 20 18 21 21 17 22 22 117.129 116.7056 118.9432 117.7147 120.1161 121.8633 118.0174 120.4273 120.9828 118.5389 119.9824 119.9354 118.6486 128.5675 115.5832 115.849 114.8126 121.8968 123.2896 115.3981 122.5497 122.0521 115.7077 125.5073 118.6915 125.8119 117.299 116.8847 120.1131 118.5947 121.2919 120.0806 119.496 120.423 119.2476 120.2255 120.5269 120.4808 119.6839 119.8353 120.2071 119.7175 120.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 13 13 10 10 13 13 11 11 9 5 5 4 4 23 23 24 24 25 25 26 26 27 27 28 28 4 4 11 11 4 4 10 10 5 5 15 15 5 5 14 14 1 1 12 12 12 12 19 19 14 14 20 20 15 15 21 21 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 13 13 11 11 13 13 5 9 9 12 12 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 9 3 8 7 9 2 8 12 10 11 14 15 2 9 2 9 3 9 3 9 2 3 2 3 2 6 2 6 3 7 3 7 1 16 1 16 17 19 17 19 18 20 18 20 18 21 18 21 17 22 17 22 16 22 16 22 179.6953 0.054 -2.2397 176.9736 179.5107 -0.3968 2.4086 -176.8075 179.593 0.7608 -179.4335 158.6046 -24.9747 0.2344 179.8701 -179.1008 0.5349 0.8209 -179.2711 178.184 -1.908 173.4038 -7.3115 7.2483 -173.4671 -178.5376 1.8519 1.6572 -177.9533 178.6883 -1.2131 -1.4805 178.6181 -3.2842 176.9213 -179.963 0.2425 -176.4325 3.3547 -0.109 179.6782 179.9931 0.0444 -0.2094 179.8419 -0.0534 179.9068 -179.8386 0.1216 0.0419 -179.8892 179.9904 0.0593 0.0885 -179.9806 -179.8716 0.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7562 LenP2D= 24541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.06D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00523 0.01489 0.01553 0.01737 0.01782 0.01812 0.01867 0.01881 0.01912 0.01986 0.01995 0.02022 0.02051 0.02060 0.02062 0.02068 0.02098 0.02104 0.02108 0.02120 0.02126 0.02133 0.02184 0.06242 0.11098 0.12875 0.15696 0.15994 0.16000 0.16000 0.16001 0.16005 0.16008 0.16041 0.16235 0.20251 0.21984 0.22585 0.24277 0.24882 0.24963 0.25000 0.25000 0.25003 0.25063 0.25198 0.26702 0.27958 0.28667 0.34695 0.34822 0.34877 0.34950 0.36286 0.37713 0.38803 0.41244 0.41762 0.43341 0.44459 0.45094 0.45739 0.45834 0.46055 0.46185 0.46237 0.46279 0.46342 0.46372 0.47034 0.48300 0.48836 0.49517 0.50427 0.51633 0.53878 0.67645 0.91412 RFO step: Lambda=-6.07887434D-07. 1 2 3 0.00189282 0.00000181 0.00000000 0.00000116 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.45400 2.58706 2.58724 2.56946 2.60476 2.51804 2.60448 2.67959 2.56939 1.92729 1.97616 2.58283 1.92182 1.92591 2.59312 1.92079 1.92095 2.75662 2.74662 2.68948 2.69626 2.65665 2.65672 2.06702 2.67148 2.06688 2.67791 2.07025 2.06889 2.02785 2.02213 2.03786 2.01404 2.07140 2.02109 2.19069 2.08252 2.06304 2.13762 2.07865 2.07811 2.12642 2.22638 2.03950 2.01731 2.07479 2.12806 2.08033 2.06346 2.14032 2.07940 2.05668 2.18209 2.04442 2.23071 2.03234 2.02014 2.08913 2.05780 2.13626 2.11404 2.05121 2.11793 2.08155 2.09098 2.11065 2.10066 2.09060 2.09193 2.08944 2.08842 2.10533 3.14116 -0.00086 -0.00072 3.14026 -3.14125 0.00028 0.00102 -3.13997 3.14009 -0.00180 3.13994 3.13622 -0.00690 -0.00028 -3.14146 3.14021 -0.00097 -0.00129 3.14036 3.14142 -0.00011 -3.13892 0.00215 -0.00162 3.13944 -3.13951 0.00166 0.00194 -3.14008 3.13982 -0.00183 -0.00164 3.13989 -0.00174 3.14061 3.14126 0.00043 -3.14048 0.00053 -0.00041 3.14061 -3.14103 0.00047 -0.00018 3.14132 0.00015 3.14129 -3.14084 0.00030 -0.00010 -3.14144 -3.14159 0.00025 0.00011 3.14145 -3.14103 0.00031 0.00006 -0.00006 -0.00002 0.00004 -0.00008 0.00027 0.00016 0.00027 -0.00005 0.00004 -0.00013 0.00000 0.00000 0.00004 0.00004 0.00001 0.00001 -0.00008 -0.00002 -0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00004 0.00003 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00021 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00007 -0.00002 0.00000 0.00003 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00006 0.00004 -0.00004 0.00000 -0.00001 0.00009 -0.00008 0.00001 -0.00004 0.00003 0.00005 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00005 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00004 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00004 0.00005 0.00003 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00003 0.00003 0.00002 0.00004 0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00012 -0.00008 0.00007 0.00001 -0.00002 -0.00007 0.00009 -0.00002 -0.00001 0.00003 0.00006 -0.00008 0.00003 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00006 -0.00012 0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00006 -0.00008 0.00001 -0.00005 0.00004 0.00004 -0.00003 -0.00001 -0.00004 0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00008 0.00002 0.00004 0.00001 0.00007 -0.00012 -0.00003 -0.00011 -0.00074 -0.00104 0.00002 0.00002 0.00016 0.00016 0.00004 0.00002 -0.00007 -0.00009 -0.00021 -0.00027 0.00027 0.00021 0.00000 0.00000 0.00008 0.00008 -0.00002 0.00000 -0.00008 -0.00006 -0.00024 -0.00018 0.00004 0.00010 0.00021 0.00018 -0.00009 -0.00012 0.00001 0.00001 -0.00005 -0.00004 0.00003 -0.00002 0.00006 0.00000 -0.00002 0.00004 -0.00002 0.00004 0.00003 -0.00003 0.00008 0.00002 0.00009 -0.00011 -0.00006 0.00010 -0.00017 0.00029 0.00039 0.00074 -0.00007 0.00010 -0.00028 -0.00001 0.00003 0.00008 0.00011 0.00005 0.00005 -0.00017 -0.00004 0.00002 -0.00012 0.00011 0.00008 0.00000 -0.00009 0.00011 0.00011 -0.00001 0.00002 -0.00008 -0.00009 0.00016 0.00097 -0.00019 0.00000 0.00018 -0.00017 -0.00024 0.00041 -0.00015 -0.00001 0.00016 -0.00019 0.00010 0.00009 0.00002 0.00001 -0.00002 0.00004 -0.00008 0.00004 -0.00013 -0.00015 0.00028 0.00016 -0.00014 -0.00001 -0.00001 0.00044 -0.00043 0.00006 -0.00025 0.00019 0.00027 -0.00015 -0.00012 -0.00022 0.00008 0.00014 0.00004 -0.00022 0.00018 0.00046 0.00057 -0.00029 0.00139 -0.00005 -0.00018 0.00009 -0.00157 0.00062 0.00110 0.00093 0.00117 0.00154 0.00001 -0.00009 0.00040 0.00030 0.00021 0.00034 -0.00017 -0.00005 -0.00201 -0.00054 0.00043 0.00190 -0.00081 -0.00070 -0.00065 -0.00054 0.00059 0.00046 0.00044 0.00031 0.00027 0.00004 -0.00007 -0.00030 -0.00011 0.00000 0.00026 0.00037 -0.00013 0.00000 0.00010 0.00024 -0.00002 0.00001 -0.00013 -0.00010 0.00016 0.00001 0.00002 -0.00013 -0.00019 -0.00005 -0.00023 -0.00008 0.00021 -0.00011 -0.00006 0.00010 -0.00019 0.00035 0.00044 0.00079 -0.00004 0.00011 -0.00030 -0.00002 0.00006 0.00011 0.00015 0.00008 0.00008 -0.00013 -0.00003 0.00002 -0.00012 0.00014 0.00012 0.00001 -0.00008 0.00014 0.00014 0.00000 0.00004 -0.00007 -0.00010 0.00016 0.00085 -0.00026 0.00007 0.00019 -0.00020 -0.00031 0.00050 -0.00017 -0.00002 0.00019 -0.00013 0.00002 0.00011 0.00001 -0.00003 0.00002 0.00006 -0.00010 0.00003 -0.00007 -0.00026 0.00033 0.00018 -0.00016 -0.00002 0.00000 0.00050 -0.00050 0.00007 -0.00030 0.00023 0.00031 -0.00018 -0.00013 -0.00026 0.00009 0.00017 0.00005 -0.00025 0.00021 0.00043 0.00054 -0.00030 0.00131 -0.00003 -0.00014 0.00010 -0.00150 0.00050 0.00107 0.00083 0.00043 0.00050 0.00003 -0.00008 0.00056 0.00046 0.00026 0.00036 -0.00024 -0.00014 -0.00222 -0.00081 0.00070 0.00211 -0.00081 -0.00070 -0.00057 -0.00046 0.00057 0.00046 0.00036 0.00025 0.00004 -0.00014 -0.00003 -0.00020 0.00010 0.00018 0.00017 0.00025 -0.00013 0.00002 0.00005 0.00019 0.00001 -0.00001 -0.00008 -0.00009 0.00014 0.00005 -0.00001 -0.00009 -0.00017 -0.00008 -0.00015 -0.00006 3.45420 2.58695 2.58718 2.56956 2.60457 2.51838 2.60491 2.68037 2.56935 1.92740 1.97586 2.58281 1.92188 1.92602 2.59327 1.92086 1.92103 2.75648 2.74659 2.68950 2.69614 2.65678 2.65684 2.06703 2.67140 2.06702 2.67806 2.07025 2.06892 2.02777 2.02203 2.03803 2.01488 2.07114 2.02116 2.19088 2.08233 2.06273 2.13813 2.07849 2.07809 2.12661 2.22625 2.03951 2.01743 2.07481 2.12802 2.08035 2.06353 2.14022 2.07944 2.05661 2.18183 2.04475 2.23089 2.03218 2.02011 2.08913 2.05830 2.13575 2.11411 2.05091 2.11816 2.08187 2.09080 2.11052 2.10040 2.09069 2.09210 2.08949 2.08816 2.10553 3.14159 -0.00032 -0.00103 3.14157 -3.14128 0.00014 0.00112 -3.14147 3.14059 -0.00074 3.14077 3.13664 -0.00640 -0.00025 -3.14153 3.14078 -0.00051 -0.00103 3.14072 3.14118 -0.00025 -3.14114 0.00134 -0.00092 3.14155 -3.14031 0.00096 0.00137 -3.14054 3.14040 -0.00137 -0.00128 3.14014 -0.00170 3.14048 3.14123 0.00022 -3.14038 0.00072 -0.00023 3.14086 -3.14115 0.00049 -0.00013 3.14151 0.00016 3.14129 -3.14092 0.00021 0.00005 -3.14139 3.14159 0.00016 -0.00006 3.14137 -3.14119 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000051 0.008336 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.922157e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 12 12 14 15 15 16 16 17 17 18 14 10 13 11 13 5 9 12 10 23 24 11 25 26 13 27 28 10 11 14 15 16 17 19 18 20 18 21 22 1.8278 1.369 1.3691 1.3597 1.3784 1.3325 1.3782 1.418 1.3597 1.0199 1.0457 1.3668 1.017 1.0191 1.3722 1.0164 1.0165 1.4587 1.4534 1.4232 1.4268 1.4058 1.4059 1.0938 1.4137 1.0937 1.4171 1.0955 1.0948 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 11 5 4 10 10 23 11 11 25 13 13 27 4 4 10 2 2 6 3 3 7 5 5 14 2 2 3 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 2 3 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 16 16 16 17 17 17 18 18 18 13 13 9 12 23 24 24 25 26 26 27 28 28 10 11 11 6 9 9 7 9 9 14 15 15 3 8 8 12 16 16 17 19 19 18 20 20 18 21 21 17 22 22 116.187 115.8595 116.7609 115.3957 118.6826 115.8001 125.5172 119.3199 118.2033 122.4768 119.098 119.0668 121.8347 127.5621 116.8545 115.5834 118.877 121.9286 119.1944 118.2278 122.6311 119.1411 117.839 125.0245 117.1364 127.8103 116.4445 115.7452 119.6981 117.9034 122.3985 121.1258 117.5256 121.3486 119.2642 119.8045 120.9314 120.359 119.7824 119.8586 119.7161 119.6575 120.6264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 13 13 10 10 13 13 11 11 9 5 5 4 4 23 23 24 24 25 25 26 26 27 27 28 28 4 4 11 11 4 4 10 10 5 5 15 15 5 5 14 14 1 1 12 12 12 12 19 19 14 14 20 20 15 15 21 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 13 13 11 11 13 13 5 9 9 12 12 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 9 3 8 7 9 2 8 12 10 11 14 15 2 9 2 9 3 9 3 9 2 3 2 3 2 6 2 6 3 7 3 7 1 16 1 16 17 19 17 19 18 20 18 20 18 21 18 21 17 22 17 22 16 22 16 179.9751 -0.0491 -0.0415 179.9238 -179.9803 0.0161 0.0582 -179.9073 179.9137 -0.1032 179.9053 179.692 -0.3955 -0.0158 -179.9922 179.9211 -0.0554 -0.0739 179.9296 179.9901 -0.0065 -179.8466 0.1229 -0.0929 179.8767 -179.8805 0.0951 0.111 -179.9133 179.8987 -0.1049 -0.0938 179.9026 -0.0996 179.9439 179.9809 0.0245 -179.9364 0.0306 -0.0233 179.9437 -179.9676 0.0269 -0.0104 179.9841 0.0086 179.9829 -179.9572 0.0172 -0.0055 -179.9912 180.0001 0.0143 0.0063 179.9919 -179.968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.60689999999988 AuxInfo=1/0/N:18,17,16,15,14,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28ClN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s1s12;s12;s14;s15;s16s17;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.105016 0.000000 7.275694 2.463758 0.000000 4.108269 3.795535 3.689217 0.000000 2.906412 4.283303 4.755951 1.265544 0.000000 3.925882 2.315119 4.186598 3.066664 2.813848 0.000000 6.831574 4.185273 2.321116 2.780577 4.045844 4.930892 0.000000 8.407265 2.354897 2.356482 5.538714 6.332501 4.669557 4.676914 0.000000 4.868374 2.475865 2.476527 1.392039 2.290083 2.476609 2.468815 4.154499 0.000000 4.836397 1.382962 2.824701 2.559770 2.908001 1.364893 3.738756 3.606221 1.449006 0.000000 6.251133 2.815076 1.374068 2.404632 3.570970 3.740202 1.371992 3.596728 1.449698 2.456214 0.000000 2.720357 5.718948 6.000237 2.314938 1.437206 4.147555 4.864531 7.724952 3.605844 4.345129 4.714621 0.000000 7.154677 1.379749 1.387707 4.163399 4.972563 3.573092 3.582445 1.377740 2.777764 2.357222 2.351097 6.355355 0.000000 1.723809 6.501057 7.136684 3.532451 2.411098 4.580031 6.179695 8.667621 4.680060 5.126045 5.915796 1.410407 7.323133 0.000000 4.016881 6.596516 6.416755 2.885019 2.528739 5.321365 4.843800 8.378485 4.262725 5.280341 5.061514 1.407079 7.013588 2.423770 0.000000 2.687084 7.885055 8.404452 4.735607 3.713658 5.961622 7.231930 10.025829 5.976643 6.506286 7.132277 2.445429 8.671132 1.395233 2.810938 0.000000 4.507794 7.959958 7.798195 4.266286 3.781812 6.543406 6.124163 9.773762 5.649823 6.623595 6.436166 2.428588 8.407553 2.784094 1.396069 2.425328 0.000000 3.987917 8.525846 8.689566 5.024044 4.243120 6.815279 7.202744 10.519679 6.378312 7.148362 7.349782 2.811088 9.146992 2.410152 2.426612 1.398419 1.399194 0.000000 4.882612 6.365204 5.830695 2.665283 2.788021 5.454638 4.066180 7.917061 3.951148 5.149675 4.480646 2.163031 6.584037 3.412944 1.090124 3.901058 2.163027 3.415949 0.000000 2.827511 8.579996 9.288437 5.668240 4.571035 6.523474 8.229054 10.792261 6.837426 7.221497 8.055176 3.431621 9.459248 2.160401 3.901322 1.090390 3.416357 2.166465 4.991441 0.000000 5.597418 8.711187 8.304104 4.968996 4.675878 7.457271 6.442871 10.382518 6.332433 7.417280 6.943348 3.414453 9.035529 3.873749 2.154775 3.410890 1.089662 2.159203 2.487712 4.314762 0.000000 4.843873 9.614126 9.749392 6.098116 5.331808 7.876342 8.187855 11.604354 7.459962 8.236044 8.400776 3.900239 10.231203 3.397691 3.412200 2.156827 2.161345 1.089155 4.314083 2.492204 2.487129 0.000000 4.425562 2.481558 4.732876 4.074646 3.777654 1.010024 5.788134 4.723748 3.385220 2.065548 4.521514 5.053137 3.855546 5.329091 6.269940 6.682152 7.449877 7.628870 6.440139 7.136379 8.387761 8.667060 0.000000 2.940992 3.265805 4.842066 2.813534 2.164200 1.019327 5.153063 5.610499 2.720354 2.090657 4.138309 3.337654 4.433139 3.612073 4.608214 4.980337 5.738124 5.893551 4.908268 5.514222 6.704180 6.937865 1.739658 0.000000 7.829104 4.743687 2.499915 3.789075 5.054285 5.793939 1.008508 4.748512 3.381767 4.529695 2.073872 5.840454 3.880492 7.163812 5.722868 8.181149 6.949336 8.082451 4.873727 9.187973 7.168644 9.035740 6.594677 6.095474 0.000000 6.417042 4.813640 3.253275 2.458666 3.660088 5.125503 1.008067 5.597282 2.685337 4.105769 2.079063 4.219079 4.418743 5.562088 4.012861 6.499749 5.228999 6.353766 3.197162 7.524952 5.495637 7.303700 6.064354 5.148134 1.733407 0.000000 9.211615 3.272846 2.538657 6.083386 6.997530 5.576118 4.756419 1.007600 4.739975 4.423718 3.902744 8.345236 2.073860 9.365213 8.883947 10.697780 10.276096 11.105088 8.330155 11.507155 10.811804 12.180238 5.696227 6.480956 4.612332 5.738433 0.000000 8.595815 2.541453 3.276199 6.132451 6.782591 4.750001 5.584526 1.007796 4.743016 3.915076 4.416436 8.208306 2.073544 9.036966 8.979185 10.419051 10.366070 11.018596 8.604004 11.116634 11.037862 12.107494 4.587652 5.748707 5.721461 6.466971 1.733378 0.000000 0.8422407 0.1919020 0.1584751 -14.01194 -13.98394 -13.98346 -10.00598 -9.99208 -9.99135 -9.95891 -9.94254 -9.93388 -9.91512 -9.91261 -9.91163 -9.91076 -9.18677 -7.01209 -6.99885 -6.99792 -0.95906 -0.91499 -0.86657 -0.85623 -0.83147 -0.80348 -0.77319 -0.77274 -0.74314 -0.68652 -0.67106 -0.62650 -0.59179 -0.58461 -0.55198 -0.53563 -0.52275 -0.51720 -0.48234 -0.47754 -0.47023 -0.44354 -0.42927 -0.41991 -0.41128 -0.40595 -0.40402 -0.39665 -0.39000 -0.37755 -0.35039 -0.34563 -0.32838 -0.32710 -0.32003 -0.31075 -0.29678 -0.27026 -0.25611 -0.24344 -0.22228 -0.21811 -0.20192 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70572 -14.04016 -14.02548 -14.01734 -14.01527 -14.01194 -13.98394 -13.98346 -10.00598 -9.99208 -9.99135 -9.95891 -9.94254 -9.93388 -9.91512 -9.91261 -9.91163 -9.91076 -9.18677 -7.01209 -6.99885 -6.99792 -0.95906 -0.91499 -0.86657 -0.85623 -0.83147 -0.80348 -0.77319 -0.77274 -0.74314 -0.68652 -0.67106 -0.62650 -0.59179 -0.58461 -0.55198 -0.53563 -0.52275 -0.51720 -0.48234 -0.47754 -0.47023 -0.44354 -0.42927 -0.41991 -0.41128 -0.40595 -0.40402 -0.39665 -0.39000 -0.37755 -0.35039 -0.34563 -0.32838 -0.32710 -0.32003 -0.31075 -0.29678 -0.27026 -0.25611 -0.24344 -0.22228 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AuxInfo=1/0/N:18,17,16,15,14,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28ClN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s1s12;s12;s14;s15;s16s17;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.147277 0.000000 7.463654 2.467432 0.000000 4.339802 3.771018 3.678424 0.000000 3.009497 4.233211 4.773100 1.332488 0.000000 3.830007 2.349620 4.181378 2.963647 2.628967 0.000000 7.078352 4.181079 2.339833 2.741833 4.074221 4.857267 0.000000 8.456643 2.330394 2.329398 5.490198 6.280291 4.679586 4.669008 0.000000 5.060303 2.472735 2.468318 1.378229 2.308430 2.431354 2.432143 4.116879 0.000000 4.915739 1.369011 2.821720 2.545326 2.867679 1.359661 3.722121 3.565998 1.458738 0.000000 6.490679 2.814343 1.359698 2.412843 3.622781 3.714788 1.366775 3.555471 1.453449 2.464049 0.000000 2.818479 5.649044 5.993430 2.325256 1.417976 3.951294 4.865001 7.653115 3.587147 4.285055 4.736788 0.000000 7.238372 1.369107 1.378382 4.118789 4.928607 3.573289 3.574118 1.372219 2.744690 2.324421 2.320263 6.289590 0.000000 1.827777 6.489513 7.203297 3.620290 2.433314 4.442917 6.258521 8.652782 4.741462 5.132025 6.015361 1.423209 7.322136 0.000000 4.128255 6.523879 6.352577 2.808548 2.523629 5.152193 4.731579 8.292114 4.186711 5.213010 5.005669 1.426798 6.922694 2.431802 0.000000 2.778877 7.880946 8.460941 4.803327 3.743760 5.846988 7.285719 10.013508 6.026277 6.518245 7.215640 2.479108 8.669456 1.405837 2.828451 0.000000 4.630876 7.905162 7.740181 4.212980 3.794302 6.400740 6.009971 9.697988 5.591175 6.577416 6.387088 2.466984 8.328496 2.803371 1.405875 2.448012 0.000000 4.102446 8.508257 8.697306 5.040556 4.275385 6.699844 7.179717 10.486072 6.382992 7.142967 7.375289 2.859635 9.116562 2.432679 2.449177 1.413686 1.417092 0.000000 4.979895 6.244052 5.686079 2.486737 2.752763 5.256118 3.832381 7.779018 3.790940 5.029594 4.326861 2.162104 6.433266 3.415553 1.093819 3.922071 2.184710 3.448850 0.000000 2.882874 8.587196 9.369257 5.757124 4.601467 6.422698 8.315702 10.793147 6.909340 7.247093 8.165031 3.461337 9.474609 2.168222 3.922095 1.093745 3.446413 2.187311 5.015604 0.000000 5.726378 8.643710 8.203786 4.881339 4.687778 7.316385 6.259963 10.285930 6.241300 7.357829 6.845109 3.455658 8.931701 3.898901 2.169495 3.440383 1.095530 2.180403 2.519141 4.354095 0.000000 4.953348 9.602903 9.757115 6.115826 5.369877 7.772524 8.159833 11.574613 7.466785 8.237316 8.424954 3.954435 10.204187 3.424377 3.443267 2.174574 2.188030 1.094807 4.359784 2.517644 2.520261 0.000000 4.196316 2.528643 4.754463 3.982891 3.582727 1.019876 5.742540 4.768113 3.355306 2.054245 4.516916 4.834723 3.885301 5.136156 6.099876 6.516721 7.300667 7.485848 6.258263 6.969757 8.251243 8.535321 0.000000 2.882124 3.272780 4.732554 2.546489 1.802298 1.045740 4.916860 5.574757 2.548049 2.044485 3.984157 2.998469 4.368372 3.398643 4.287388 4.801921 5.464955 5.682002 4.544705 5.385847 6.425611 6.746824 1.836548 0.000000 8.095117 4.757575 2.527128 3.758715 5.091149 5.744124 1.016981 4.762515 3.356653 4.527204 2.064856 5.849938 3.893403 7.253587 5.612943 8.243254 6.828798 8.058707 4.645561 9.286820 6.967926 9.004057 6.577506 5.883550 0.000000 6.607811 4.753280 3.256005 2.340836 3.619302 4.956749 1.019149 5.563068 2.583029 4.021940 2.055080 4.159404 4.373261 5.580083 3.829011 6.495184 5.052951 6.273858 2.868311 7.553915 5.253843 7.222698 5.921407 4.798304 1.784932 0.000000 9.300776 3.255869 2.490449 6.025827 6.950822 5.583452 4.733984 1.016437 4.691799 4.385058 3.841482 8.277347 2.067051 9.364416 8.781689 10.694052 10.180917 11.064773 8.164502 11.524059 10.683621 12.141625 5.745220 6.424822 4.607484 5.706432 0.000000 8.585707 2.498661 3.257665 6.073385 6.700914 4.755798 5.577818 1.016525 4.699678 3.859017 4.378980 8.107893 2.066802 8.987627 8.878441 10.376977 10.278667 10.965409 8.459511 11.083534 10.937327 12.059799 4.624241 5.739008 5.742499 6.424142 1.776645 0.000000 0.8195697 0.1936761 0.1566574 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7558 LenP2D= 24562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1229.02962049129 -1229.04244154026 -0.012821048972 -1229.26082799859 -0.218386458333 -1229.25978739084 0.001040607755 -1229.31257146261 -0.052784071778 -1229.31812161438 -0.005550151763 -1229.31935124454 -0.001229630167 -1229.31943708254 -0.000085837992 -1229.31946115955 -0.000024077012 -1229.31947833592 -0.000017176375 -1229.31947819537 0.000000140552 -1229.31947856029 -0.000000364915 -1229.31947864892 -0.000000088632 -1229.31947868111 -0.000000032192 -1229.31947868260 -0.000000001495 -1229.31947868275 -0.000000000143 -1229.31947868274 0.000000000005 -1229.31947868274 0.000000000001 -1229.31947868 18 1.224873992004e+03 -5.552844541611e+03 1.765787552982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89156415e-01 -6.12112526e-01 -3.43150147e-02 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 17 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015710995 0.041294158 0.012811839 0.001967449 -0.006305709 -0.000531026 0.002284586 0.006985906 -0.001631087 0.033281034 -0.046720962 0.000809184 -0.036500665 0.046154728 0.000636991 -0.010442138 -0.001840161 0.000875929 -0.003976789 0.005998191 0.000205939 -0.007984982 -0.000396921 0.004044996 -0.003066625 -0.004559957 -0.001161850 0.014748676 0.005322283 -0.001077790 0.015660096 -0.000962086 -0.000301679 0.019019601 0.003355896 -0.000933521 -0.016542617 -0.003292284 0.000581340 -0.012011174 -0.024523082 -0.009229068 0.004765111 -0.006862424 -0.001477396 -0.006010692 0.004506737 0.002195234 -0.001879552 -0.010496353 -0.002960284 -0.011336114 -0.001290643 0.000764336 0.003884022 -0.000809609 -0.000820204 -0.000871387 0.002323019 0.000986836 -0.001683234 -0.003442429 -0.001329071 -0.004076447 -0.000186654 0.000076332 0.010962212 0.003648633 -0.000744496 -0.006392538 -0.010235128 0.000451510 0.009800177 -0.002000228 -0.000608081 -0.010546803 0.004483439 0.000146307 0.001625672 -0.009604497 -0.000264697 -0.000387872 0.009456140 -0.001516522 0.046720962 0.012136191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1229.33544266870 -1229.33553930131 -0.000096632610 -1229.33553455385 0.000004747467 -1229.33553992104 -0.000005367196 -1229.33551941753 0.000020503514 -1229.33551948048 -0.000000062951 -1229.33551946853 0.000000011949 -1229.33551964672 -0.000000178188 -1229.33551970586 -0.000000059139 -1229.33551970679 -0.000000000939 -1229.33551970693 -0.000000000136 -1229.33551970693 0.000000000000 -1229.33551970695 -0.000000000019 -1229.33551971 13 1.224497522280e+03 -5.545060150360e+03 1.762083788939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700853 -14.043505 -14.027961 -14.021556 -14.021545 -14.009108 -13.990062 -13.987084 -10.009291 -9.994455 -9.990834 -9.965833 -9.948622 -9.938337 -9.920221 -9.917338 -9.915750 -9.913532 -9.179733 -7.005455 -6.991871 -6.991419 -0.941407 -0.921808 -0.872597 -0.858621 -0.811803 -0.807401 -0.783647 -0.759586 -0.746602 -0.681146 -0.670140 -0.628354 -0.590601 -0.585661 -0.551125 -0.542791 -0.525840 -0.512182 -0.482603 -0.479964 -0.471095 -0.441627 -0.425914 -0.423165 -0.411254 -0.408623 -0.404074 -0.394624 -0.384764 -0.374956 -0.347755 -0.343009 -0.334293 -0.323172 -0.317571 -0.310497 -0.287793 -0.267084 -0.261319 -0.246517 -0.224279 -0.221906 -0.208524 -0.207747 -0.185238 -0.183985 -0.106393 -0.045167 -0.027147 -0.026114 -0.013906 -0.003999 0.060993 0.068910 0.089371 0.098780 0.102696 0.109157 0.112585 0.117928 0.128750 0.138923 0.146409 0.160176 0.169709 0.175393 0.189035 0.198207 0.210165 0.219321 0.226387 0.244460 0.250591 0.251832 0.255678 0.260788 0.270173 0.274996 0.275477 0.303130 0.322098 0.322763 0.330924 0.335243 0.342204 0.343597 0.347306 0.350729 0.361137 0.370671 0.376449 0.383884 0.391077 0.391309 0.395378 0.398450 0.407880 0.413533 0.421854 0.424660 0.428937 0.437968 0.445737 0.463963 0.470363 0.477978 0.492351 0.492696 0.505972 0.519370 0.535825 0.547376 0.549180 0.579461 0.587364 0.598859 0.611496 0.618944 0.628908 0.634317 0.639135 0.653273 0.674315 0.682068 0.690017 0.702741 0.708079 0.723172 0.740365 0.752254 0.784541 0.795028 0.818291 0.854350 0.865051 0.873059 0.904991 0.909256 0.928288 0.940526 0.943045 0.982938 0.994490 1.020343 1.024214 1.050727 1.069342 1.077084 1.097403 1.131818 1.156160 1.178792 1.225156 1.235663 1.263125 1.286609 1.325636 1.378335 1.391019 1.444036 1.449943 1.510790 1.545699 1.582433 5.880598 5.917431 5.953590 8.838561 22.258584 22.320343 22.449693 22.529670 22.561556 22.568239 22.646292 22.656405 22.679569 22.764612 31.444574 31.464757 31.491296 31.497337 31.552686 31.565773 31.607056 217.740465 137.016915 22.045765 22.045576 22.045399 22.045741 22.044438 22.045833 22.045754 15.958724 15.956491 15.956751 15.955671 15.954656 15.953070 15.954963 15.956171 15.955939 15.954743 21.398314 20.479335 20.497590 20.497675 1.958633 1.912005 1.940931 1.937011 1.891404 1.991453 2.121813 2.405960 1.791040 1.754025 2.019392 1.889172 1.730135 1.706518 1.598381 1.445327 1.606187 1.600784 1.453144 1.464836 1.498470 1.540611 1.672232 1.711318 1.694569 1.133630 1.557647 1.597576 1.537766 1.223399 1.737795 1.236477 1.347224 1.603744 1.675231 1.457122 1.713836 2.354125 1.952347 1.363500 1.588419 1.735734 1.927688 1.776200 2.016339 1.612095 1.838387 1.486633 1.950384 1.734460 2.683504 1.951947 1.425869 1.445245 1.420433 1.950349 1.276994 2.242756 1.306342 1.390293 1.200611 1.339239 1.889216 1.597468 2.341101 1.620694 1.863905 1.691466 1.994413 1.377764 1.263434 1.369632 1.200077 1.554768 1.615917 1.459725 1.279854 2.111922 1.369264 1.318313 1.412387 1.791257 1.401338 2.438078 1.478277 1.448388 1.398540 2.230653 2.106861 2.050467 1.956820 2.044381 2.100446 1.610310 1.537615 1.870840 2.202481 2.475321 2.466614 2.251209 1.536291 2.297561 2.326856 2.067355 2.464827 2.575793 2.578666 1.538865 2.453420 2.002018 2.822335 3.424701 1.932903 2.040563 2.373344 2.692803 2.595477 3.100705 2.131827 2.185587 2.152488 2.516846 2.825031 2.504113 2.216582 2.219259 2.898571 2.744430 2.171652 2.785923 2.640065 2.654166 2.708329 2.681380 2.736923 2.810303 2.749611 2.933070 3.195136 2.882117 2.880509 2.852886 2.896507 2.714223 2.960891 2.811679 2.854949 2.837304 2.739727 2.597193 2.950708 2.864133 2.624734 3.211096 2.925167 2.969432 3.461118 3.778319 3.641521 3.840818 3.083710 4.148471 3.812566 4.207553 16.518557 16.580384 16.508115 34.866926 57.411089 57.413768 57.401457 57.407977 57.404445 57.405337 57.394501 57.395475 57.389313 57.381740 80.071759 80.076667 80.071675 80.085479 80.072780 80.070176 80.044301 561.951741 1.224497522280D+03 PT2747S Sat Nov 4 16:51:55 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 25 26 27 28 Cl N N N N N N N C C C C C C C C C C H H H H H H H H H H -0.001912 -0.135780 -0.136916 -0.061340 -0.186832 -0.608484 -0.608719 -0.572677 -0.090605 0.195423 0.172676 0.351152 -0.000815 -0.325190 -0.319029 -0.218660 -0.211029 -0.232288 0.255626 0.254610 0.232132 0.236154 0.320436 0.376238 0.326016 0.335459 0.327359 0.326994 0.00000 -14.00911 -13.99006 -13.98708 -10.00929 -9.99446 -9.99083 -9.96583 -9.94862 -9.93834 -9.92022 -9.91734 -9.91575 -9.91353 -9.17973 -7.00545 -6.99187 -6.99142 -0.94141 -0.92181 -0.87260 -0.85862 -0.81180 -0.80740 -0.78365 -0.75959 -0.74660 -0.68115 -0.67014 -0.62835 -0.59060 -0.58566 -0.55112 -0.54279 -0.52584 -0.51218 -0.48260 -0.47996 -0.47109 -0.44163 -0.42591 -0.42316 -0.41125 -0.40862 -0.40407 -0.39462 -0.38476 -0.37496 -0.34775 -0.34301 -0.33429 -0.32317 -0.31757 -0.31050 -0.28779 -0.26708 -0.26132 -0.24652 -0.22428 -0.22191 -0.20852 -0.20775 -0.18524 -0.18399 -0.10639 -0.04517 -0.02715 -0.02611 -0.01391 -0.00400 0.06099 0.06891 0.08937 0.09878 0.10270 0.10916 0.11258 0.11793 0.12875 0.13892 0.14641 0.16018 0.16971 0.17539 0.18903 0.19821 0.21016 0.21932 0.22639 0.24446 0.25059 0.25183 0.25568 0.26079 0.27017 0.27500 0.27548 0.30313 0.32210 0.32276 0.33092 0.33524 0.34220 0.34360 0.34731 0.35073 0.36114 0.37067 0.37645 0.38388 0.39108 0.39131 0.39538 0.39845 0.40788 0.41353 0.42185 0.42466 0.42894 0.43797 0.44574 0.46396 0.47036 0.47798 0.49235 0.49270 0.50597 0.51937 0.53582 0.54738 0.54918 0.57946 0.58736 0.59886 0.61150 0.61894 0.62891 0.63432 0.63914 0.65327 0.67432 0.68207 0.69002 0.70274 0.70808 0.72317 0.74036 0.75225 0.78454 0.79503 0.81829 0.85435 0.86505 0.87306 0.90499 0.90926 0.92829 0.94053 0.94305 0.98294 0.99449 1.02034 1.02421 1.05073 1.06934 1.07708 1.09740 1.13182 1.15616 1.17879 1.22516 1.23566 1.26313 1.28661 1.32564 1.37834 1.39102 1.44404 1.44994 1.51079 1.54570 1.58243 5.88060 5.91743 5.95359 8.83856 22.25858 22.32034 22.44969 22.52967 22.56156 22.56824 22.64629 22.65640 22.67957 22.76461 31.44457 31.46476 31.49130 31.49734 31.55269 31.56577 31.60706 217.74047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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-0.45406 0.42202 0.01318 0.08363 0.25978 0.20296 -0.10780 -0.04080 0.00213 0.04488 -0.00624 0.01268 -0.10092 -0.65266 0.20690 -0.05871 -0.05029 -0.38815 -0.38265 -0.55811 -0.34574 0.04421 -0.09719 -0.17708 0.17631 -0.00003 0.00329 -0.00055 -0.01032 -0.00908 -0.03674 0.04380 0.00189 0.00031 0.00067 0.00153 -0.00574 0.01705 0.00266 -0.01874 -0.00606 -0.01082 -0.00243 -0.00907 0.02420 0.01232 -0.00206 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97462 1.01017 1.08817 0.92699 1.80138 1.78382 1.80230 0.22735 0.22884 0.22792 0.90612 0.68177 0.91138 0.93242 0.60895 0.97850 1.15963 0.83047 0.87559 0.71707 0.93605 1.07283 0.95850 -0.00292 0.22910 0.33036 1.15963 0.83048 0.87496 0.72359 0.98449 1.02596 0.95683 0.08037 0.14720 0.33281 1.15983 0.83013 0.89087 0.80532 0.94087 1.11019 0.82543 0.04490 0.19951 0.28055 1.15980 0.83016 0.88053 0.85168 0.91417 1.07137 0.90040 0.08527 0.21997 0.33158 1.15915 0.83115 0.82914 0.77211 1.04020 0.96744 1.12400 0.22367 0.17719 0.49174 1.15906 0.83132 0.82144 0.74419 1.01001 0.96329 1.18296 0.19028 0.19134 0.51706 1.15908 0.83133 0.82526 0.72535 0.95927 1.00626 1.18613 0.18398 0.17889 0.52351 1.17414 0.81419 0.74889 0.35068 0.84842 0.89637 0.90479 0.03810 0.05319 0.25431 1.17445 0.81409 0.78206 0.24260 0.88330 0.89534 0.76092 -0.01196 0.09567 0.18178 1.17445 0.81406 0.78199 0.25828 0.90123 0.88112 0.75577 0.03676 0.04224 0.18438 1.17437 0.81399 0.76954 0.30239 0.85867 0.91922 0.80842 -0.01307 -0.19066 0.20251 1.17446 0.81435 0.78656 0.23336 0.86494 0.88590 0.77173 0.00033 0.27001 0.18920 1.17450 0.81387 0.74561 0.71034 0.93719 0.75840 0.83420 0.08037 -0.03441 0.25571 1.17437 0.81410 0.75478 0.52546 0.93465 0.91835 0.76369 0.04694 0.13185 0.23666 1.17439 0.81411 0.75533 0.51553 0.90643 0.93804 0.77236 0.01790 0.09108 0.23345 1.17441 0.81415 0.75540 0.52362 0.91294 0.93620 0.75752 -0.02041 0.10866 0.24529 1.17442 0.81418 0.75663 0.52851 0.94087 0.90192 0.75944 0.14587 -0.02883 0.24441 0.51173 0.23585 0.51164 0.23385 0.51512 0.25651 0.51478 0.25122 0.48895 0.19536 0.44908 0.14201 0.48788 0.18492 0.48276 0.17502 0.48838 0.17931 0.48826 0.17916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N N N N N N C C C C C C C C C C H H H H H H H H H H -0.058555 -0.106684 -0.116320 -0.087611 -0.244934 -0.615791 -0.610944 -0.579069 -0.083080 0.181762 0.169731 0.354588 0.009157 -0.275785 -0.300849 -0.218605 -0.207770 -0.237410 0.252419 0.254512 0.228363 0.233997 0.315683 0.408911 0.327198 0.342212 0.332302 0.332573 0.00000 4.20597015e-01 -9.11309868e-01 -9.18435405e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0691 -2.3163 -0.2334 2.5618 -81.8260 -97.6620 -117.2073 4.7871 -1.3870 0.9561 17.0725 1.2364 -18.3089 4.7871 -1.3870 0.9561 133.3917 -101.1435 -25.6157 33.9963 -24.9475 -10.6543 25.0353 -21.2758 -10.6038 0.8217 -4901.3431 -1442.5304 -154.1738 363.6091 84.7327 297.7106 -52.8459 197.2205 -76.0799 -1326.2939 -1244.7155 -330.2463 -15.4762 58.2899 91.4976 0 -1229.3355197 3.953E-9 6.943E-5 12.6929558,0.9192493,-13.6122051,3.5591173,-1.0312008,0.7108355 C01 [X(C10H10Cl1N7)] 0.420597 -0.9113099 -0.0918435 @ 0.000045970 0.000049931 -0.000007835 -0.000015674 -0.000000779 0.000042343 0.000089856 0.000077915 0.000027414 0.000086612 -0.000139055 0.000049609 0.000028584 0.000129162 -0.000033801 -0.000163976 -0.000061656 -0.000033277 0.000002293 -0.000071466 -0.000018035 0.000060953 0.000039610 -0.000038765 0.000225332 0.000047669 -0.000024289 -0.000002306 -0.000023678 -0.000005140 -0.000055841 -0.000003420 -0.000000869 -0.000355524 -0.000041064 -0.000004685 -0.000132880 -0.000084174 -0.000078560 0.000013731 0.000071053 0.000011039 0.000028265 0.000025072 0.000002673 -0.000004091 -0.000163884 -0.000006374 -0.000017463 -0.000063923 0.000000729 0.000006128 0.000052744 -0.000005474 0.000025126 0.000020880 0.000008577 -0.000019874 0.000023065 -0.000004344 0.000006625 0.000001616 0.000003568 -0.000009983 0.000025047 0.000000753 0.000044588 0.000024241 -0.000003842 0.000131982 -0.000006807 0.000027911 0.000042325 0.000028860 0.000014165 -0.000039299 0.000049298 0.000015448 -0.000012173 -0.000026930 0.000032333 -0.000009284 0.000020669 0.000028729 253.60689999999988 AuxInfo=1/0/N:18,17,16,15,14,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28ClN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s1s12;s12;s14;s15;s16s17;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000200860 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10ClN7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.60689999999988 0 1 AuxInfo=1/0/N:18,17,16,15,14,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28ClN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s1s12;s12;s14;s15;s16s17;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5255.inp" -scrdir="/scratch/" chk=000200860-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 000200860 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 35 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 2 2 2 2 2 2 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 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| 0.000359 0.000077 0.033217 0.009187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.262192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.1433111451 208 484 208 68 68 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.60689999999988 AuxInfo=1/0/N:18,17,16,15,14,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28ClN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s1s12;s12;s14;s15;s16s17;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.147278 0.000000 7.463654 2.467432 0.000000 4.339802 3.771018 3.678424 0.000000 3.009497 4.233211 4.773100 1.332487 0.000000 3.830007 2.349621 4.181378 2.963647 2.628966 0.000000 7.078352 4.181079 2.339833 2.741833 4.074221 4.857267 0.000000 8.456643 2.330394 2.329398 5.490198 6.280290 4.679586 4.669008 0.000000 5.060304 2.472735 2.468318 1.378229 2.308430 2.431354 2.432143 4.116878 0.000000 4.915740 1.369012 2.821721 2.545327 2.867678 1.359660 3.722122 3.565998 1.458738 0.000000 6.490679 2.814342 1.359697 2.412843 3.622781 3.714787 1.366775 3.555470 1.453448 2.464049 0.000000 2.818479 5.649044 5.993430 2.325256 1.417976 3.951293 4.865001 7.653115 3.587147 4.285055 4.736788 0.000000 7.238373 1.369106 1.378383 4.118790 4.928607 3.573288 3.574118 1.372219 2.744690 2.324420 2.320263 6.289590 0.000000 1.827777 6.489513 7.203297 3.620290 2.433314 4.442917 6.258521 8.652781 4.741462 5.132025 6.015360 1.423208 7.322136 0.000000 4.128255 6.523879 6.352577 2.808548 2.523629 5.152192 4.731579 8.292113 4.186710 5.213010 5.005668 1.426798 6.922694 2.431802 0.000000 2.778877 7.880946 8.460941 4.803327 3.743760 5.846988 7.285719 10.013507 6.026277 6.518245 7.215640 2.479108 8.669456 1.405837 2.828451 0.000000 4.630876 7.905162 7.740181 4.212980 3.794303 6.400741 6.009971 9.697988 5.591176 6.577416 6.387089 2.466985 8.328496 2.803372 1.405876 2.448012 0.000000 4.102446 8.508257 8.697307 5.040556 4.275386 6.699844 7.179717 10.486072 6.382992 7.142968 7.375290 2.859636 9.116563 2.432679 2.449178 1.413686 1.417092 0.000000 4.979896 6.244052 5.686079 2.486737 2.752764 5.256118 3.832381 7.779018 3.790941 5.029595 4.326861 2.162105 6.433267 3.415552 1.093819 3.922071 2.184711 3.448850 0.000000 2.882874 8.587196 9.369257 5.757124 4.601468 6.422698 8.315702 10.793147 6.909340 7.247093 8.165031 3.461337 9.474609 2.168223 3.922095 1.093745 3.446412 2.187310 5.015604 0.000000 5.726379 8.643711 8.203786 4.881339 4.687780 7.316386 6.259963 10.285930 6.241300 7.357830 6.845109 3.455659 8.931702 3.898901 2.169495 3.440383 1.095530 2.180404 2.519141 4.354095 0.000000 4.953348 9.602904 9.757115 6.115826 5.369878 7.772524 8.159834 11.574613 7.466786 8.237317 8.424955 3.954436 10.204188 3.424378 3.443268 2.174575 2.188030 1.094807 4.359784 2.517643 2.520262 0.000000 4.196317 2.528643 4.754463 3.982891 3.582726 1.019876 5.742540 4.768113 3.355305 2.054245 4.516915 4.834722 3.885301 5.136156 6.099876 6.516721 7.300667 7.485849 6.258263 6.969757 8.251243 8.535321 0.000000 2.882124 3.272780 4.732554 2.546489 1.802297 1.045739 4.916860 5.574756 2.548049 2.044485 3.984157 2.998468 4.368372 3.398643 4.287388 4.801921 5.464955 5.682003 4.544706 5.385848 6.425612 6.746824 1.836548 0.000000 8.095117 4.757575 2.527128 3.758715 5.091149 5.744124 1.016981 4.762514 3.356653 4.527204 2.064856 5.849938 3.893403 7.253586 5.612943 8.243253 6.828798 8.058707 4.645561 9.286820 6.967926 9.004057 6.577505 5.883549 0.000000 6.607811 4.753280 3.256004 2.340836 3.619302 4.956748 1.019149 5.563067 2.583028 4.021940 2.055080 4.159404 4.373261 5.580083 3.829011 6.495184 5.052952 6.273859 2.868312 7.553915 5.253844 7.222699 5.921407 4.798304 1.784932 0.000000 9.300776 3.255868 2.490449 6.025826 6.950822 5.583451 4.733983 1.016436 4.691798 4.385058 3.841482 8.277347 2.067051 9.364415 8.781688 10.694052 10.180917 11.064773 8.164502 11.524059 10.683622 12.141625 5.745219 6.424821 4.607484 5.706432 0.000000 8.585707 2.498661 3.257666 6.073385 6.700914 4.755799 5.577819 1.016526 4.699678 3.859018 4.378980 8.107893 2.066802 8.987627 8.878441 10.376978 10.278668 10.965410 8.459512 11.083535 10.937328 12.059800 4.624241 5.739008 5.742499 6.424142 1.776645 0.000000 C10H10ClN7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.60689999999988 AuxInfo=1/0/N:18,17,16,15,14,12,9,10,11,13,1,6,7,8,2,3,5,4/E:(8,9)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:28ClN2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;;s4;s2s6s9;s3s7s9;s5;s2s3s8;s1s12;s12;s14;s15;s16s17;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8195696 0.1936761 0.1566574 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= 8778 NPrTT= 44958 LenC2= 7558 LenP2D= 24562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1229.06063888201 -1229.05216390808 0.008474973938 -1229.27536950309 -0.223205595011 -1229.26519545307 0.010174050015 -1229.32927092789 -0.064075474822 -1229.33455255593 -0.005281628039 -1229.33528803474 -0.000735478810 -1229.33554741657 -0.000259381824 -1229.33560148506 -0.000054068489 -1229.33560413483 -0.000002649770 -1229.33557352593 0.000030608894 -1229.33557366307 -0.000000137140 -1229.33557359604 0.000000067034 -1229.33557379972 -0.000000203680 -1229.33557383640 -0.000000036684 -1229.33557383863 -0.000000002226 -1229.33557383877 -0.000000000139 -1229.33557383881 -0.000000000042 -1229.33557384 18 1.224496970511e+03 -5.545058631387e+03 1.762082775891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810807. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 2.14D+03 4.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 4.68D+02 5.30D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 2.00D+00 1.49D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 9.20D-04 3.54D-03. 75 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 2.35D-07 4.62D-05. 17 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 2.19D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 3.37D-15 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.905 19.349 196.429 -0.047 0.038 64.480 895.018 30.456 426.480 -0.175 0.128 95.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1626.700S Sat Nov 4 16:59:40 2017 -100.70088 -14.04350 -14.02796 -14.02156 -14.02156 -14.00911 -13.99007 -13.98710 -10.00931 -9.99446 -9.99084 -9.96584 -9.94864 -9.93833 -9.92024 -9.91735 -9.91577 -9.91355 -9.17976 -7.00548 -6.99190 -6.99145 -0.94141 -0.92181 -0.87260 -0.85863 -0.81181 -0.80741 -0.78365 -0.75960 -0.74661 -0.68115 -0.67014 -0.62836 -0.59060 -0.58567 -0.55113 -0.54279 -0.52585 -0.51219 -0.48261 -0.47997 -0.47110 -0.44164 -0.42592 -0.42317 -0.41126 -0.40863 -0.40408 -0.39463 -0.38477 -0.37496 -0.34776 -0.34302 -0.33430 -0.32318 -0.31758 -0.31050 -0.28780 -0.26710 -0.26133 -0.24652 -0.22428 -0.22192 -0.20853 -0.20775 -0.18524 -0.18398 -0.10639 -0.04518 -0.02715 -0.02612 -0.01391 -0.00401 0.06098 0.06890 0.08937 0.09877 0.10269 0.10914 0.11258 0.11791 0.12873 0.13892 0.14641 0.16010 0.16969 0.17539 0.18903 0.19818 0.21015 0.21931 0.22637 0.24437 0.25033 0.25181 0.25565 0.26077 0.27002 0.27498 0.27546 0.30308 0.32205 0.32268 0.33092 0.33520 0.34216 0.34360 0.34730 0.35072 0.36113 0.37064 0.37640 0.38387 0.39104 0.39129 0.39535 0.39827 0.40783 0.41350 0.42181 0.42465 0.42890 0.43797 0.44573 0.46392 0.47036 0.47790 0.49233 0.49270 0.50596 0.51938 0.53577 0.54736 0.54921 0.57946 0.58738 0.59887 0.61148 0.61897 0.62891 0.63434 0.63916 0.65329 0.67430 0.68207 0.69001 0.70273 0.70805 0.72312 0.74033 0.75220 0.78452 0.79501 0.81827 0.85432 0.86505 0.87301 0.90495 0.90924 0.92828 0.94050 0.94303 0.98293 0.99445 1.02031 1.02420 1.05072 1.06923 1.07706 1.09737 1.13177 1.15612 1.17878 1.22517 1.23566 1.26312 1.28661 1.32562 1.37828 1.39100 1.44389 1.44993 1.51077 1.54571 1.58244 5.88057 5.91737 5.95354 8.83852 22.25857 22.32034 22.44968 22.52965 22.56155 22.56823 22.64628 22.65639 22.67956 22.76460 31.44456 31.46475 31.49129 31.49733 31.55268 31.56576 31.60706 217.74043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N N N N N N C C C C C C C C C C H H H H H H H H H H -0.058632 -0.106413 -0.116085 -0.087524 -0.244879 -0.615809 -0.610919 -0.579063 -0.082895 0.181604 0.169592 0.354534 0.008664 -0.275663 -0.300952 -0.218676 -0.207742 -0.237405 0.252460 0.254534 0.228392 0.234001 0.315687 0.408898 0.327195 0.342193 0.332315 0.332589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N N N N N C C C C C C C C C C -0.058632 -0.106413 -0.116085 -0.087524 -0.244879 0.108776 0.058469 0.085841 -0.082895 0.181604 0.169592 0.354534 0.008664 -0.275663 -0.048492 0.035859 0.020650 -0.003404 0.00000 -5.29782726e-01 8.57626846e-01 -8.03646552e-03 3.97904558e+02 1.93489798e+01 1.96429396e+02 -4.72998077e-02 3.76356947e-02 6.44804253e+01 -0.0006 0.0014 0.0018 3.1226 4.6124 10.9513 21.1163 47.6950 65.2919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9217 47.6832 65.2880 97.5496 154.6899 163.3897 201.0686 203.6765 207.7813 231.0219 303.1555 319.1601 321.3856 353.9822 384.7798 385.9836 455.0478 485.4384 489.2340 513.4878 519.9596 522.6181 545.5753 556.1728 581.8190 611.9906 617.1627 623.7765 642.3224 680.2928 682.1616 717.8501 725.4737 761.9275 795.2749 802.1941 863.8228 880.8678 921.7930 927.2605 945.7028 970.5958 982.5193 1014.4295 1031.1757 1110.2253 1131.5018 1150.5627 1165.4822 1173.5844 1198.2884 1254.5627 1278.2950 1340.3842 1369.8169 1382.3861 1423.9793 1431.7273 1445.6037 1448.3625 1481.6148 1504.7994 1552.5727 1562.6076 1577.4133 1592.1259 1596.4356 1620.7988 3110.8938 3135.3619 3153.3275 3167.4233 3176.7052 3524.7318 3556.5534 3598.7632 3689.6888 3717.3484 6.4380 5.4774 7.4012 5.0347 5.9256 8.1792 5.0887 6.2979 7.9397 6.9770 3.4053 6.4011 3.0383 4.0468 11.4872 3.9169 3.5162 4.3767 1.2254 7.9133 1.2388 7.0072 3.2877 1.0795 4.6694 6.2524 1.0684 1.3776 6.0856 6.0501 7.0074 4.7887 5.0149 1.3661 9.1033 7.8819 1.4105 7.8184 2.7729 1.1005 1.3671 1.9829 1.3266 7.5645 1.9580 1.8134 1.9264 2.8077 1.1618 2.1683 2.7947 1.8792 4.6312 9.4443 7.0522 6.7785 2.4068 2.4059 4.1552 2.5089 2.1764 2.0994 2.4052 6.2667 3.4293 1.8792 6.4313 2.2016 1.0691 1.0859 1.0901 1.0937 1.0997 1.0440 1.0441 1.0861 1.1050 1.1059 0.0017 0.0073 0.0186 0.0282 0.0835 0.1287 0.1212 0.1539 0.2020 0.2194 0.1844 0.3842 0.1849 0.2988 1.0020 0.3438 0.4290 0.6077 0.1728 1.2293 0.1973 1.1276 0.5766 0.1967 0.9313 1.3797 0.2398 0.3158 1.4793 1.6497 1.9212 1.4539 1.5551 0.4673 3.3922 2.9884 0.6201 3.5743 1.3882 0.5575 0.7204 1.1006 0.7545 4.5864 1.2267 1.3170 1.4532 2.1899 0.9298 1.7596 2.3643 1.7426 4.4587 9.9972 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