Gaussian 09 GINC-KIMIK2023 CBGUSER 000244028 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10789999999997 0 1 AuxInfo=1/0/N:10,11,13,14,7,6,9,12,8,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:22OO1O1N2NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s8;s9;s9;s5;s10s12;s11s12;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22500.inp" -scrdir="/scratch/" chk=000244028.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 6 8 5 5 7 8 12 7 15 16 17 18 9 10 11 13 19 14 20 13 14 21 22 1.4713 1.4082 1.2196 1.2198 1.4832 1.3008 1.4839 1.5488 1.0991 1.0992 1.11 1.1098 1.4699 1.4052 1.4056 1.3951 1.0957 1.394 1.0951 1.4022 1.4031 1.0962 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 2 2 3 1 1 1 7 7 15 4 4 4 6 6 17 1 1 4 8 8 10 9 9 13 9 9 14 5 5 13 10 10 12 11 11 12 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 8 3 12 12 7 15 16 15 16 16 6 17 18 17 18 18 4 9 9 10 11 11 13 19 19 14 20 20 13 14 14 12 21 21 12 22 22 106.6318 108.8112 124.9582 117.5329 117.5089 104.4697 105.4179 105.4258 114.497 114.4821 111.413 104.6353 109.5383 109.5565 112.9996 113.0205 107.05 115.4519 114.5581 129.99 119.4838 119.8739 120.6423 119.7596 119.9144 120.3259 119.845 119.6623 120.4927 119.2541 119.2035 121.5424 119.1348 120.8832 119.9821 119.0759 120.9776 119.9465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 8 8 8 7 7 2 2 3 3 1 1 1 15 15 15 16 16 16 1 1 4 4 8 8 11 11 8 8 10 10 9 9 19 19 9 9 20 20 5 5 14 14 5 5 13 13 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 8 8 7 7 7 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 7 15 16 4 9 6 17 18 1 9 13 14 13 14 4 17 18 4 17 18 4 17 18 10 11 10 11 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 10 21 10 21 11 22 11 22 0.0328 -120.9902 121.0425 -0.0128 179.9753 0.0345 -121.3764 121.4796 -0.0149 179.9992 -0.0012 179.9991 -179.9961 0.0042 -0.0403 119.0603 -119.1743 114.7509 -126.1484 -4.383 -114.8337 4.2669 126.0323 -179.9754 0.0277 0.0107 -179.9863 -179.9912 0.0105 0.0057 -179.9926 179.9922 -0.0093 -0.0047 179.9938 -0.003 179.9987 179.9953 -0.003 0.001 179.9984 -179.9975 -0.0001 179.9995 -0.0022 -0.0008 179.9976 -179.9985 0.0041 0.0018 -179.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 122 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4558 LenP2D= 15766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.60D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00581 0.01164 0.01432 0.01619 0.01772 0.02021 0.02029 0.02067 0.02075 0.02097 0.02101 0.02116 0.02122 0.04403 0.04904 0.05351 0.05710 0.09696 0.10284 0.11062 0.11288 0.11799 0.15490 0.15998 0.16000 0.16003 0.20654 0.22027 0.22571 0.23246 0.23984 0.24942 0.24998 0.25000 0.25049 0.25813 0.27184 0.28973 0.32605 0.32623 0.33371 0.33775 0.33784 0.34105 0.34132 0.34168 0.34255 0.35656 0.36171 0.41101 0.41824 0.42175 0.44924 0.45431 0.45745 0.47875 0.62651 0.67342 0.95514 RFO step: Lambda=-2.50632986D-05 EMin= 4.17673134D-03 1 2 3 0.00121627 0.00000132 0.00000000 0.00000101 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.83777 2.68277 2.44261 2.44280 2.83241 2.47166 2.81089 2.96312 2.08243 2.08241 2.08632 2.08633 2.78464 2.68683 2.68411 2.65551 2.06701 2.66019 2.06586 2.67081 2.66639 2.06488 2.06500 1.84073 1.87224 2.16725 2.05748 2.05846 1.81398 1.87178 1.87171 1.98621 1.98621 1.92340 1.84432 1.90386 1.90375 1.96386 1.96371 1.88301 2.05352 2.02579 2.20388 2.08129 2.10467 2.09723 2.09806 2.06994 2.11518 2.09690 2.08077 2.10551 2.07267 2.07261 2.13791 2.06781 2.12901 2.08636 2.06845 2.12882 2.08591 -0.00021 -2.10896 2.10852 0.00015 3.14147 -0.00013 -2.11544 2.11494 -0.00001 -3.14130 0.00237 -3.13927 -3.14057 0.00098 0.00021 2.07614 -2.07551 2.03025 -2.17701 -0.04547 -2.02975 0.04618 2.17772 3.14079 -0.00079 -0.00110 3.14050 -3.14142 0.00023 0.00016 -3.14138 3.14139 -0.00008 -0.00019 3.14152 0.00000 -3.14150 3.14154 0.00004 0.00006 -3.14138 3.14153 0.00008 3.14141 -0.00027 -0.00013 3.14137 -3.14144 0.00000 0.00010 3.14155 0.00054 -0.00094 -0.00139 -0.00140 -0.00019 0.00029 -0.00090 -0.00045 -0.00015 -0.00014 0.00003 0.00003 -0.00011 -0.00025 -0.00022 -0.00020 0.00003 -0.00022 -0.00001 0.00044 0.00050 0.00002 0.00001 -0.00007 0.00012 -0.00070 0.00037 0.00033 0.00007 0.00003 0.00004 -0.00009 -0.00010 0.00006 -0.00014 0.00002 0.00001 0.00010 0.00012 -0.00011 0.00002 -0.00025 0.00023 -0.00001 -0.00008 0.00009 -0.00003 0.00010 -0.00007 -0.00003 0.00003 0.00000 0.00039 0.00042 -0.00081 0.00040 -0.00020 -0.00020 0.00038 -0.00022 -0.00016 0.00000 0.00005 -0.00005 -0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00007 -0.00007 0.00007 0.00006 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00005 -0.00004 -0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00119 -0.00256 -0.00172 -0.00173 -0.00050 0.00034 -0.00376 -0.00202 -0.00048 -0.00045 0.00013 0.00014 -0.00020 -0.00081 -0.00078 -0.00058 0.00012 -0.00058 -0.00002 0.00102 0.00117 0.00006 0.00001 0.00003 0.00057 -0.00275 0.00146 0.00129 0.00021 -0.00005 0.00002 -0.00035 -0.00046 0.00064 -0.00043 -0.00022 -0.00022 0.00079 0.00090 -0.00085 -0.00038 -0.00099 0.00138 0.00017 -0.00031 0.00015 -0.00036 0.00068 -0.00032 -0.00027 0.00022 0.00004 0.00164 0.00178 -0.00342 0.00202 -0.00092 -0.00109 0.00189 -0.00106 -0.00083 0.00002 0.00034 -0.00039 -0.00037 0.00032 -0.00048 -0.00105 0.00022 0.00055 -0.00021 -0.00112 -0.00109 0.00025 0.00029 0.00026 0.00016 0.00030 0.00016 0.00006 0.00021 0.00034 0.00024 0.00038 -0.00060 -0.00064 0.00015 0.00011 -0.00009 -0.00002 -0.00005 0.00002 0.00011 0.00008 0.00007 0.00004 0.00002 0.00000 -0.00005 -0.00008 -0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00006 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00119 -0.00256 -0.00172 -0.00173 -0.00050 0.00034 -0.00376 -0.00202 -0.00048 -0.00045 0.00013 0.00014 -0.00020 -0.00081 -0.00078 -0.00058 0.00012 -0.00058 -0.00002 0.00102 0.00117 0.00006 0.00001 0.00003 0.00057 -0.00275 0.00146 0.00129 0.00022 -0.00004 0.00002 -0.00035 -0.00047 0.00064 -0.00043 -0.00022 -0.00022 0.00079 0.00090 -0.00085 -0.00038 -0.00099 0.00138 0.00017 -0.00031 0.00015 -0.00036 0.00068 -0.00032 -0.00027 0.00022 0.00004 0.00164 0.00178 -0.00342 0.00202 -0.00092 -0.00109 0.00189 -0.00106 -0.00083 0.00002 0.00034 -0.00039 -0.00037 0.00031 -0.00048 -0.00105 0.00022 0.00055 -0.00021 -0.00112 -0.00108 0.00024 0.00028 0.00026 0.00016 0.00030 0.00017 0.00006 0.00021 0.00034 0.00023 0.00038 -0.00060 -0.00064 0.00015 0.00011 -0.00009 -0.00002 -0.00005 0.00002 0.00011 0.00008 0.00007 0.00004 0.00002 0.00000 -0.00005 -0.00008 -0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00006 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00000 2.83896 2.68022 2.44089 2.44107 2.83191 2.47200 2.80714 2.96111 2.08195 2.08195 2.08645 2.08646 2.78443 2.68602 2.68332 2.65493 2.06712 2.65961 2.06584 2.67183 2.66756 2.06494 2.06502 1.84076 1.87281 2.16450 2.05894 2.05975 1.81419 1.87174 1.87173 1.98586 1.98575 1.92405 1.84389 1.90364 1.90354 1.96466 1.96460 1.88216 2.05313 2.02479 2.20526 2.08145 2.10436 2.09738 2.09770 2.07063 2.11486 2.09664 2.08099 2.10556 2.07431 2.07439 2.13449 2.06983 2.12809 2.08527 2.07034 2.12776 2.08508 -0.00018 -2.10862 2.10812 -0.00022 -3.14140 -0.00060 -2.11649 2.11517 0.00054 -3.14152 0.00125 -3.14035 -3.14032 0.00126 0.00047 2.07630 -2.07521 2.03041 -2.17695 -0.04527 -2.02941 0.04642 2.17810 3.14019 -0.00143 -0.00095 3.14062 -3.14152 0.00020 0.00011 -3.14136 3.14150 0.00000 -0.00012 3.14156 0.00002 -3.14150 3.14149 -0.00004 0.00001 -3.14141 3.14151 0.00009 3.14145 -0.00021 -0.00014 3.14138 -3.14146 -0.00004 0.00013 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001398 0.000289 0.004241 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253144e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 6 8 5 5 7 8 12 7 15 16 17 18 9 10 11 13 19 14 20 13 14 21 22 1.5017 1.4197 1.2926 1.2927 1.4988 1.3079 1.4875 1.568 1.102 1.102 1.104 1.104 1.4736 1.4218 1.4204 1.4052 1.0938 1.4077 1.0932 1.4133 1.411 1.0927 1.0928 -DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = -0.0014|-DE/DX = -0.0014|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0004|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0005|-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 6 7 2 2 3 1 1 1 7 7 15 4 4 4 6 6 17 1 1 4 8 8 10 9 9 13 9 9 14 5 5 13 10 10 12 11 11 12 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 8 3 12 12 7 15 16 15 16 16 6 17 18 17 18 18 4 9 9 10 11 11 13 19 19 14 20 20 13 14 14 12 21 21 12 22 22 105.4658 107.2713 124.1744 117.8847 117.9408 103.9331 107.2452 107.2411 113.8014 113.8015 110.203 105.6718 109.0831 109.0771 112.5211 112.5121 107.8886 117.6579 116.0689 126.2731 119.2489 120.5887 120.1624 120.2102 118.599 121.1907 120.1437 119.2192 120.6371 118.755 118.7518 122.4932 118.4768 121.9835 119.5397 118.5136 121.9725 119.5138 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 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 8 8 8 6 6 8 8 8 7 7 2 2 3 3 1 1 1 15 15 15 16 16 16 1 1 4 4 8 8 11 11 8 8 10 10 9 9 19 19 9 9 20 20 5 5 14 14 5 5 13 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 6 6 8 8 7 7 7 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 7 15 16 4 9 6 17 18 1 9 13 14 13 14 4 17 18 4 17 18 4 17 18 10 11 10 11 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 10 21 10 21 11 22 11 -0.0119 -120.8348 120.8091 0.0085 -180.0069 -0.0073 -121.2057 121.1773 -0.0006 -179.9833 0.1356 -179.8669 -179.9412 0.0563 0.0118 118.954 -118.9182 116.3245 -124.7333 -2.6055 -116.296 2.6461 124.774 179.954 -0.0453 -0.063 179.9377 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6PY 6PZ 3 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13239 0.85928 0.95094 0.89781 0.99385 1.12747 1.29978 0.20491 0.34447 0.47863 1.13260 0.85893 0.98238 0.90687 1.27493 1.03117 1.04362 0.37049 0.22896 0.35280 1.13260 0.85893 0.98229 0.90685 1.29610 1.00967 1.04411 0.38326 0.21641 0.35314 1.15980 0.83027 0.88536 0.76463 0.89317 1.11717 0.89378 -0.03658 0.31192 0.27683 1.15950 0.83052 0.90141 0.55934 1.03397 0.96693 0.98256 0.19101 0.04225 0.29307 1.17441 0.81412 0.75145 0.60609 0.69220 0.91684 0.98536 0.04988 0.10788 0.21974 1.17433 0.81420 0.73806 0.64708 0.83102 0.85193 0.96231 0.10356 0.10674 0.25486 1.17453 0.81378 0.79619 0.29337 0.93200 0.78445 0.79791 -0.04392 0.15644 0.19670 1.17433 0.81385 0.76078 0.43762 0.89636 0.94433 0.78183 -0.08802 -0.28918 0.21474 1.17436 0.81399 0.75354 0.57047 0.92877 0.94987 0.74323 0.06679 0.13751 0.21370 1.17436 0.81399 0.75258 0.56853 0.93317 0.94636 0.74559 0.03621 0.12857 0.22253 1.17438 0.81396 0.77122 0.34951 0.78135 0.96270 0.83815 -0.03506 -0.23161 0.22398 1.17436 0.81403 0.75414 0.55654 0.94035 0.94201 0.74436 0.09140 0.12082 0.21704 1.17436 0.81402 0.75377 0.56067 0.93763 0.94551 0.74362 0.08445 0.12794 0.21543 0.51656 0.24634 0.51653 0.24642 0.50979 0.24777 0.50984 0.24766 0.50881 0.20908 0.50906 0.20680 0.50582 0.20766 0.50599 0.20804 -6.2956 -0.7967 -0.0545 6.3460 -84.1203 -80.4935 -79.6186 3.9987 0.2002 -0.0210 -2.7095 0.9173 1.7922 3.9987 0.2002 -0.0210 -204.7813 -3.1733 1.2847 9.3874 -9.8527 -0.6327 4.8251 -0.6390 0.3957 0.1486 -4142.5251 -531.1710 -91.7016 38.2339 -3.9468 19.0305 -8.6845 -5.7342 -10.9974 -835.9875 -650.0836 -111.9870 -8.2005 -1.5271 0.8576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:10,11,13,14,7,6,9,12,8,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:22OO1O1N2NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s8;s9;s9;s5;s10s12;s11s12;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.396695 0.000000 7.001052 2.284482 0.000000 2.334530 7.121481 7.461311 0.000000 6.515566 1.292572 1.292675 6.605781 0.000000 1.501684 8.727774 8.474898 2.444367 7.925060 0.000000 2.418199 8.560673 8.723057 1.498846 7.962988 1.568017 0.000000 1.419662 6.458726 6.466017 1.307947 5.755515 2.325400 2.263038 0.000000 2.454684 5.018325 5.019374 2.482477 4.282028 3.710473 3.708085 1.473566 0.000000 3.758343 4.178079 4.805718 2.947971 3.779119 4.820014 4.411074 2.498061 1.421808 0.000000 2.820714 4.805555 4.180519 3.742664 3.779997 4.302092 4.738136 2.513759 1.420368 2.463408 0.000000 5.063787 2.383633 2.384417 5.144146 1.487461 6.450962 6.480903 4.268064 2.794566 2.422007 2.422587 0.000000 4.905566 2.773579 3.655026 4.352183 2.496542 6.107924 5.806368 3.790314 2.450894 1.405235 2.842587 1.413333 0.000000 4.228371 3.652248 2.773496 4.929651 2.494505 5.707908 6.061712 3.802286 2.450969 2.841697 1.407713 1.410994 2.476083 0.000000 2.109642 9.303502 8.948998 3.199149 8.462440 1.101976 2.251154 3.053942 4.350322 5.490216 4.808506 7.010956 6.739456 6.195798 0.000000 2.109577 9.303527 8.948733 3.198935 8.462188 1.101962 2.251144 3.053709 4.350173 5.489669 4.808862 7.010765 6.738956 6.196009 1.807597 0.000000 3.183973 9.101694 9.352640 2.132474 8.558956 2.236895 1.104032 3.008806 4.382535 4.965352 5.442357 7.093943 6.351874 6.735098 3.026639 2.436083 0.000000 3.183640 9.101100 9.352306 2.132401 8.558623 2.236787 1.104037 3.008565 4.382149 4.965424 5.441510 7.093560 6.351851 6.734345 2.435916 3.026737 1.785103 0.000000 4.090297 4.857011 5.787315 2.608913 4.675180 4.858781 4.102134 2.685163 2.169523 1.093812 3.443799 3.426802 2.182468 3.935117 5.558792 5.557996 4.548851 4.549339 0.000000 2.439528 5.781955 4.850640 4.029918 4.669451 3.924548 4.711912 2.722093 2.174513 3.447852 1.093207 3.422775 3.935615 2.178353 4.320147 4.320987 5.435800 5.434645 4.334640 0.000000 5.894184 2.425415 3.974312 5.042235 2.690928 7.009172 6.535032 4.685338 3.454440 2.189809 3.934769 2.171236 1.092687 3.453577 7.654875 7.654222 7.013085 7.013260 2.550493 5.027921 0.000000 4.889748 3.971268 2.424189 5.899643 2.688107 6.391390 6.928831 4.702091 3.454428 3.933934 2.191995 2.168908 3.453826 1.092752 6.803058 6.803458 7.613114 7.612202 5.027549 2.543472 4.335081 0.000000 2.5410633 0.2965506 0.2664698 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4549 LenP2D= 15691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.00D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -681.675676068777 -681.780544606316 -0.104868537539 -681.929239180352 -0.148694574036 -681.568105351602 0.361133828751 -681.936495813025 -0.368390461423 -681.972509877914 -0.036014064889 -681.973874670647 -0.001364792733 -681.974638794108 -0.000764123462 -681.974675021067 -0.000036226959 -681.974678612665 -0.000003591598 -681.974665056172 0.000013556493 -681.974664884236 0.000000171936 -681.974665269839 -0.000000385603 -681.974665248316 0.000000021523 -681.974665344428 -0.000000096112 -681.974665349350 -0.000000004921 -681.974665349573 -0.000000000223 -681.974665349634 -0.000000000061 -681.974665349631 0.000000000002 -681.974665350 19 6.796792277311e+02 -3.242990721203e+03 1.056680769625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47687415e+00 -3.13435214e-01 -2.14571934e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013795915 -0.012141713 -0.000516561 0.045336863 0.085455901 0.003999378 0.040442026 -0.087829639 -0.003845110 0.008729428 0.018408199 0.000834620 -0.071190958 0.001915026 -0.000139002 -0.006873074 -0.009937767 -0.000511345 -0.006822193 0.006499008 0.000178199 -0.004649422 -0.005100854 -0.000208981 -0.014446880 0.005230089 0.000169050 -0.001895876 0.010696301 0.000462626 -0.005003377 -0.010562065 -0.000479767 -0.007432253 -0.001106411 -0.000067279 0.008119593 0.011547091 0.000539820 0.009667902 -0.010209809 -0.000410124 -0.005790054 -0.000119123 -0.000147246 -0.005759376 -0.000125527 0.000163059 0.002055427 -0.001303017 0.002344569 0.002051414 -0.001082966 -0.002361173 -0.001009875 -0.002027441 -0.000088158 0.000375734 0.001900514 0.000086437 0.000069582 -0.002407677 -0.000103716 0.000229455 0.002301882 0.000100704 0.087829639 0.019810139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -681.989771601804 -681.989771700653 -0.000000098849 -681.989804836607 -0.000033135954 -681.989802699039 0.000002137568 -681.989805137176 -0.000002438137 -681.989805185043 -0.000000047867 -681.989805317353 -0.000000132309 -681.989805319980 -0.000000002627 -681.989805320192 -0.000000000213 -681.989805320263 -0.000000000070 -681.989805320260 0.000000000003 -681.989805320 11 6.789347096178e+02 -3.222444508672e+03 1.046969601819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815775 -18.803260 -18.803182 -14.213385 -14.015002 -10.010394 -9.982833 -9.975924 -9.958592 -9.952420 -9.944351 -9.943577 -9.940861 -9.939726 -1.110959 -1.005828 -0.956255 -0.850615 -0.824766 -0.761086 -0.713563 -0.712249 -0.654261 -0.604036 -0.577009 -0.566473 -0.529016 -0.497892 -0.470513 -0.469752 -0.464896 -0.457247 -0.431634 -0.429669 -0.411661 -0.408879 -0.404070 -0.378345 -0.373714 -0.361956 -0.339001 -0.337538 -0.324447 -0.272582 -0.264938 -0.260956 -0.259154 -0.245939 -0.240994 -0.228314 -0.144630 -0.083600 -0.069673 -0.001722 0.013889 0.053669 0.074358 0.083572 0.086992 0.091787 0.101142 0.124192 0.135395 0.136926 0.144348 0.152908 0.159960 0.182054 0.184155 0.191452 0.211917 0.213077 0.224111 0.233304 0.245498 0.252536 0.262439 0.269669 0.295181 0.300920 0.307451 0.309612 0.313135 0.323730 0.332927 0.339133 0.345073 0.353422 0.357123 0.365751 0.382069 0.383250 0.392846 0.407105 0.420984 0.450645 0.451907 0.472026 0.484716 0.496173 0.524852 0.534410 0.538553 0.547732 0.580944 0.595713 0.629654 0.633332 0.640625 0.672635 0.676737 0.677283 0.716015 0.733023 0.763425 0.784197 0.817143 0.824135 0.872380 0.885526 0.894108 0.911884 0.922212 0.936025 0.960094 0.974743 1.028718 1.029154 1.055881 1.100160 1.143353 1.160110 1.181771 1.246735 1.265906 1.366895 1.393912 1.431699 1.442766 1.540053 1.737710 1.754545 22.237506 22.471664 22.481494 22.543914 22.565582 22.574896 22.650703 22.694190 22.746199 31.339010 31.522828 41.445310 41.518238 41.549836 29.116421 29.116766 29.116975 22.046949 22.046602 15.953868 15.954814 15.958694 15.953853 15.957340 15.954102 15.954174 15.954333 15.954292 2.496541 2.341693 2.819139 2.200454 1.585652 1.742956 1.646879 1.719514 1.934364 1.530731 1.599473 2.020676 1.376994 2.254995 1.702151 1.803671 1.032191 1.910957 1.954042 1.491186 1.482848 1.362381 1.586897 1.094693 1.196065 1.702932 1.333174 1.482208 1.980828 2.234947 1.575023 1.379234 2.383184 1.978284 2.579068 1.912147 2.364743 1.984016 1.424801 1.982114 1.928038 2.683102 1.231509 1.920998 1.891863 1.493221 1.864512 1.293218 1.366509 1.746195 2.031644 1.941363 2.187909 1.318938 1.544259 1.871794 2.062297 1.040758 1.223790 1.720807 1.850330 1.240135 2.189533 1.621373 1.775823 1.333591 1.325522 1.387248 1.603298 2.355811 1.719030 2.136502 1.012038 2.026344 1.908724 1.458857 1.481910 2.307078 2.431886 2.330766 2.185388 2.194726 1.431947 1.613066 2.432117 2.583745 2.121616 2.420814 1.961159 2.537810 2.176046 3.417991 2.086580 2.818378 1.893926 2.609618 2.450461 2.343771 2.225612 2.303471 2.452300 2.712065 2.583975 2.212402 2.826414 2.797878 2.915777 2.676791 2.915864 2.801761 2.791885 2.651601 3.075988 2.499288 2.974869 2.961813 2.680406 3.001393 2.562607 2.731873 2.800151 3.885220 3.318659 3.666534 3.008294 4.845082 5.358301 5.343333 57.411636 57.414785 57.407187 57.406548 57.401919 57.381448 57.393069 57.398617 57.381880 80.066699 80.068215 105.851798 105.842935 105.838746 6.789347096178D+02 PT726.500S 2018-01-19T22:26:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C H H H H H H H H -0.289510 -0.182755 -0.183353 -0.096359 0.039453 -0.317971 -0.484084 0.098561 0.353358 -0.352247 -0.321888 0.351415 -0.355058 -0.357400 0.237095 0.237059 0.242432 0.242499 0.282110 0.284147 0.286520 0.285977 0.00000 -10.01039 -9.98283 -9.97592 -9.95859 -9.95242 -9.94435 -9.94358 -9.94086 -9.93973 -1.11096 -1.00583 -0.95626 -0.85062 -0.82477 -0.76109 -0.71356 -0.71225 -0.65426 -0.60404 -0.57701 -0.56647 -0.52902 -0.49789 -0.47051 -0.46975 -0.46490 -0.45725 -0.43163 -0.42967 -0.41166 -0.40888 -0.40407 -0.37835 -0.37371 -0.36196 -0.33900 -0.33754 -0.32445 -0.27258 -0.26494 -0.26096 -0.25915 -0.24594 -0.24099 -0.22831 -0.14463 -0.08360 -0.06967 -0.00172 0.01389 0.05367 0.07436 0.08357 0.08699 0.09179 0.10114 0.12419 0.13539 0.13693 0.14435 0.15291 0.15996 0.18205 0.18416 0.19145 0.21192 0.21308 0.22411 0.23330 0.24550 0.25254 0.26244 0.26967 0.29518 0.30092 0.30745 0.30961 0.31313 0.32373 0.33293 0.33913 0.34507 0.35342 0.35712 0.36575 0.38207 0.38325 0.39285 0.40711 0.42098 0.45065 0.45191 0.47203 0.48472 0.49617 0.52485 0.53441 0.53855 0.54773 0.58094 0.59571 0.62965 0.63333 0.64063 0.67263 0.67674 0.67728 0.71601 0.73302 0.76343 0.78420 0.81714 0.82413 0.87238 0.88553 0.89411 0.91188 0.92221 0.93603 0.96009 0.97474 1.02872 1.02915 1.05588 1.10016 1.14335 1.16011 1.18177 1.24673 1.26591 1.36690 1.39391 1.43170 1.44277 1.54005 1.73771 1.75455 22.23751 22.47166 22.48149 22.54391 22.56558 22.57490 22.65070 22.69419 22.74620 31.33901 31.52283 41.44531 41.51824 41.54984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81578 -18.80326 -18.80318 -14.21338 -14.01500 -10.01039 -9.98283 -9.97592 -9.95859 -9.95242 -9.94435 -9.94358 -9.94086 -9.93973 -1.11096 -1.00583 -0.95626 -0.85062 -0.82477 -0.76109 -0.71356 -0.71225 -0.65426 -0.60404 -0.57701 -0.56647 -0.52902 -0.49789 -0.47051 -0.46975 -0.46490 -0.45725 -0.43163 -0.42967 -0.41166 -0.40888 -0.40407 -0.37835 -0.37371 -0.36196 -0.33900 -0.33754 -0.32445 -0.27258 -0.26494 -0.26096 -0.25915 -0.24594 -0.24099 -0.22831 -0.14463 -0.08360 -0.06967 -0.00172 0.01389 0.05367 0.07436 0.08357 0.08699 0.09179 0.10114 0.12419 0.13539 0.13693 0.14435 0.15291 0.15996 0.18205 0.18416 0.19145 0.21192 0.21308 0.22411 0.23330 0.24550 0.25254 0.26244 0.26967 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0.04401 0.31285 1.17445 0.81413 0.75030 0.61957 0.68942 0.90144 0.98229 0.05441 0.10891 0.21235 1.17434 0.81419 0.73802 0.65268 0.82317 0.84997 0.96445 0.10496 0.10791 0.25548 1.17455 0.81379 0.79553 0.30205 0.92383 0.78739 0.79446 -0.04455 0.14199 0.19901 1.17436 0.81387 0.75988 0.45737 0.89325 0.93654 0.77456 -0.09132 -0.27284 0.21764 1.17439 0.81400 0.75428 0.57812 0.92546 0.94481 0.73814 0.05788 0.13504 0.21589 1.17438 0.81401 0.75281 0.57695 0.92566 0.94313 0.74201 0.04246 0.12656 0.22667 1.17442 0.81400 0.77144 0.35835 0.76893 0.96072 0.83554 -0.06779 -0.22416 0.22335 1.17438 0.81404 0.75507 0.56224 0.93538 0.93929 0.74150 0.09115 0.11839 0.21792 1.17438 0.81404 0.75500 0.56524 0.93373 0.94168 0.74018 0.08930 0.12159 0.21576 0.51485 0.24894 0.51486 0.24892 0.51194 0.24272 0.51194 0.24274 0.50890 0.20599 0.51009 0.20959 0.50606 0.20446 0.50616 0.20507 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 O O O N N C C C C C C C C C H H H H H H H H -0.289224 -0.205924 -0.206686 -0.109483 0.026044 -0.307266 -0.485175 0.111955 0.336680 -0.338006 -0.324637 0.385182 -0.349340 -0.350899 0.236200 0.236220 0.245340 0.245323 0.285117 0.280324 0.289485 0.288771 0.00000 -2.74953091e+00 -2.92223197e-01 -2.19634557e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9886 -0.7428 -0.0558 7.0282 -84.8579 -80.4171 -80.0882 3.1289 0.1599 -0.0147 -3.0701 1.3706 1.6995 3.1289 0.1599 -0.0147 -227.9885 -1.9221 1.3638 8.0668 -9.5101 -0.7020 3.1437 -0.0103 0.3871 0.1520 -4222.5567 -546.9038 -92.4039 27.1186 -4.5445 2.2087 -9.1220 -6.3445 -11.3946 -846.0540 -664.1828 -114.9812 -8.1651 -1.9791 -2.7150 0 -681.9898053 4.805E-9 4.924E-4 -2.2825741,1.0190321,1.263542,2.3262526,0.1188915,-0.0109587 C01 [X(C9H8N2O3)] -2.7495309 -0.2922232 -0.0219635 @ 0.001071808 0.000641318 0.000020857 -0.000275336 -0.001421690 -0.000132070 -0.000267979 0.001436992 0.000006866 -0.000428249 0.000019177 -0.000023313 -0.000355871 0.000016354 0.000177842 -0.000343946 0.000305791 0.000019813 0.000079666 -0.000533242 -0.000019431 -0.000153995 -0.000793903 0.000006540 0.000272300 -0.000119331 -0.000015530 -0.000056273 -0.000032900 -0.000007520 0.000009841 -0.000089059 0.000001495 0.002524052 0.000012368 -0.000036454 -0.001013777 -0.000156946 -0.000012989 -0.001018984 0.000141497 -0.000001169 -0.000006768 0.000146282 -0.000105663 -0.000016049 0.000139404 0.000111579 -0.000043993 0.000102412 0.000040738 -0.000041819 0.000114031 -0.000035496 0.000055630 0.000069883 0.000002467 0.000021458 0.000003527 0.000002013 0.000008688 0.000016368 -0.000003309 -0.000020407 -0.000018333 0.000002735 184.10789999999997 AuxInfo=1/0/N:10,11,13,14,7,6,9,12,8,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:22OO1O1N2NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s8;s9;s9;s5;s10s12;s11s12;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000244028 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:10,11,13,14,7,6,9,12,8,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:22OO1O1N2NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s8;s9;s9;s5;s10s12;s11s12;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30728.inp" -scrdir="/scratch/" chk=000244028-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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| 0.002534 0.000494 0.004672 0.001556 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.526389e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.5503346305 156 368 156 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:10,11,13,14,7,6,9,12,8,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:22OO1O1N2NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s8;s9;s9;s5;s10s12;s11s12;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.396696 0.000000 7.001052 2.284483 0.000000 2.334530 7.121482 7.461312 0.000000 6.515567 1.292572 1.292675 6.605781 0.000000 1.501683 8.727775 8.474898 2.444367 7.925060 0.000000 2.418199 8.560673 8.723057 1.498845 7.962988 1.568017 0.000000 1.419663 6.458726 6.466017 1.307946 5.755516 2.325400 2.263038 0.000000 2.454686 5.018325 5.019373 2.482477 4.282027 3.710474 3.708085 1.473566 0.000000 3.758344 4.178079 4.805718 2.947972 3.779120 4.820014 4.411074 2.498061 1.421808 0.000000 2.820714 4.805556 4.180519 3.742664 3.779997 4.302092 4.738136 2.513758 1.420367 2.463408 0.000000 5.063788 2.383634 2.384418 5.144146 1.487462 6.450962 6.480902 4.268063 2.794566 2.422007 2.422586 0.000000 4.905567 2.773579 3.655027 4.352184 2.496542 6.107924 5.806368 3.790314 2.450894 1.405235 2.842587 1.413333 0.000000 4.228371 3.652249 2.773496 4.929651 2.494505 5.707908 6.061711 3.802285 2.450969 2.841697 1.407713 1.410994 2.476083 0.000000 2.109642 9.303502 8.948998 3.199148 8.462441 1.101976 2.251154 3.053942 4.350323 5.490216 4.808506 7.010956 6.739456 6.195798 0.000000 2.109577 9.303527 8.948733 3.198935 8.462188 1.101961 2.251144 3.053709 4.350174 5.489669 4.808862 7.010764 6.738957 6.196009 1.807597 0.000000 3.183974 9.101695 9.352641 2.132474 8.558956 2.236895 1.104033 3.008806 4.382536 4.965352 5.442357 7.093943 6.351874 6.735098 3.026639 2.436083 0.000000 3.183640 9.101101 9.352307 2.132401 8.558624 2.236787 1.104037 3.008565 4.382150 4.965424 5.441510 7.093560 6.351851 6.734345 2.435916 3.026737 1.785104 0.000000 4.090297 4.857011 5.787316 2.608913 4.675181 4.858781 4.102133 2.685162 2.169523 1.093813 3.443799 3.426802 2.182468 3.935117 5.558792 5.557996 4.548850 4.549339 0.000000 2.439528 5.781956 4.850640 4.029918 4.669451 3.924548 4.711913 2.722093 2.174514 3.447852 1.093207 3.422775 3.935616 2.178353 4.320148 4.320987 5.435800 5.434645 4.334640 0.000000 5.894185 2.425415 3.974313 5.042236 2.690928 7.009173 6.535032 4.685339 3.454440 2.189810 3.934770 2.171236 1.092687 3.453578 7.654876 7.654223 7.013085 7.013260 2.550494 5.027922 0.000000 4.889748 3.971268 2.424188 5.899644 2.688107 6.391391 6.928831 4.702091 3.454428 3.933934 2.191996 2.168908 3.453827 1.092753 6.803058 6.803459 7.613115 7.612203 5.027550 2.543473 4.335081 0.000000 C9H8N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:10,11,13,14,7,6,9,12,8,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:22OO1O1N2NCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s8;s9;s9;s5;s10s12;s11s12;s6;s6;s7;s7;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5410626 0.2965506 0.2664697 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4549 LenP2D= 15691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.00D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -681.674487783386 -681.653308356807 0.021179426580 -679.408084377160 2.245223979646 -681.678542559242 -2.270458182082 -681.917540508927 -0.238997949684 -681.711741151065 0.205799357861 -681.932211217072 -0.220470066007 -681.881182937273 0.051028279800 -681.981223678554 -0.100040741282 -681.989059999589 -0.007836321035 -681.989700205577 -0.000640205987 -681.989751605942 -0.000051400365 -681.989753343095 -0.000001737153 -681.989807181128 -0.000053838033 -681.989807204718 -0.000000023590 -681.989807076511 0.000000128207 -681.989807279944 -0.000000203433 -681.989807413971 -0.000000134027 -681.989807419139 -0.000000005167 -681.989807419364 -0.000000000225 -681.989807419390 -0.000000000026 -681.989807419377 0.000000000013 -681.989807419 22 6.789346921044e+02 -3.222444376652e+03 1.046969542497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.68D-15 1.45D-09 XBig12= 6.66D+02 1.65D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 5.97D+02 6.15D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 1.21D+00 1.74D-01. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 1.54D-03 4.80D-03. 58 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 2.25D-07 5.92D-05. 15 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 4.41D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 1.68D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.115 -6.601 123.115 -0.002 -0.001 54.907 404.633 -33.913 342.344 -0.009 0.056 83.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT837.700S 2018-01-19T22:30:22.000+01:00 -18.81578 -18.80326 -18.80318 -14.21339 -14.01500 -10.01039 -9.98283 -9.97592 -9.95859 -9.95242 -9.94435 -9.94358 -9.94086 -9.93973 -1.11096 -1.00583 -0.95626 -0.85062 -0.82477 -0.76109 -0.71356 -0.71225 -0.65426 -0.60404 -0.57701 -0.56647 -0.52902 -0.49789 -0.47051 -0.46975 -0.46490 -0.45725 -0.43163 -0.42967 -0.41166 -0.40888 -0.40407 -0.37835 -0.37371 -0.36196 -0.33900 -0.33754 -0.32445 -0.27258 -0.26494 -0.26096 -0.25915 -0.24594 -0.24099 -0.22831 -0.14463 -0.08360 -0.06967 -0.00172 0.01389 0.05367 0.07435 0.08357 0.08699 0.09179 0.10114 0.12419 0.13539 0.13693 0.14435 0.15291 0.15996 0.18206 0.18415 0.19145 0.21192 0.21308 0.22410 0.23330 0.24550 0.25253 0.26244 0.26967 0.29518 0.30092 0.30746 0.30961 0.31313 0.32373 0.33293 0.33913 0.34507 0.35341 0.35712 0.36575 0.38207 0.38324 0.39284 0.40710 0.42098 0.45064 0.45190 0.47202 0.48471 0.49617 0.52485 0.53441 0.53855 0.54773 0.58094 0.59571 0.62965 0.63333 0.64062 0.67264 0.67673 0.67728 0.71602 0.73302 0.76342 0.78420 0.81715 0.82413 0.87238 0.88553 0.89411 0.91188 0.92221 0.93603 0.96010 0.97474 1.02870 1.02915 1.05590 1.10017 1.14335 1.16011 1.18177 1.24674 1.26591 1.36689 1.39391 1.43169 1.44276 1.54005 1.73771 1.75454 22.23751 22.47166 22.48149 22.54391 22.56558 22.57490 22.65070 22.69419 22.74620 31.33901 31.52283 41.44531 41.51824 41.54983 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 O O O N N C C C C C C C C C H H H H H H H H -0.289222 -0.205923 -0.206686 -0.109483 0.026046 -0.307263 -0.485189 0.111961 0.336659 -0.337967 -0.324657 0.385168 -0.349359 -0.350862 0.236204 0.236214 0.245338 0.245329 0.285112 0.280325 0.289483 0.288768 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 O O O N N C C C C C C C C C -0.289222 -0.205923 -0.206686 -0.109483 0.026046 0.165156 0.005478 0.111961 0.336659 -0.052854 -0.044332 0.385168 -0.059876 -0.062094 0.00000 -2.75284861e+00 -2.60054961e-01 -2.90468671e-04 2.20115121e+02 -6.60088314e+00 1.23114562e+02 -2.09677763e-03 -1.42015300e-03 5.49072788e+01 0.0006 0.0008 0.0008 2.1906 6.4670 20.6128 55.0018 59.9846 75.9120 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 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 54.9026 59.9638 75.8151 107.3534 111.0141 167.5611 238.2563 258.5637 298.5182 410.6567 423.5619 467.6418 479.3591 512.1482 623.0531 633.0088 671.3482 687.9040 718.2596 748.1409 785.6905 813.2289 843.5923 862.2876 883.8815 900.8789 936.5352 953.6189 1000.9074 1000.9507 1009.4266 1022.9321 1076.9342 1088.4973 1109.1187 1156.1745 1176.9826 1205.1469 1212.7558 1250.7233 1295.8353 1306.7529 1330.4325 1360.3817 1404.2050 1414.7869 1464.7855 1478.6666 1487.0550 1588.2739 1605.1389 1618.6739 3014.4878 3035.7098 3064.9261 3108.3826 3167.9963 3172.6136 3189.1037 3192.2524 5.2123 5.8552 4.5782 2.7362 6.0655 4.5908 7.4073 9.5589 5.3695 2.9029 6.9201 3.8196 7.6285 6.4779 7.1073 5.5509 4.2670 8.7198 6.9127 4.8360 9.6752 1.1936 11.4068 1.2422 1.6310 7.7926 3.6670 5.8903 1.3373 4.9812 1.3625 3.4833 1.6203 3.2483 1.3010 1.1019 1.3270 1.0971 5.3860 2.1334 1.2637 1.3358 1.8257 8.3023 11.4531 3.6554 1.1663 2.2864 1.0923 8.1372 7.7509 7.1049 1.0587 1.0583 1.1072 1.1113 1.0901 1.0894 1.0959 1.0973 0.0093 0.0124 0.0155 0.0186 0.0440 0.0759 0.2477 0.3765 0.2819 0.2884 0.7315 0.4921 1.0328 1.0011 1.6256 1.3105 1.1331 2.4312 2.1012 1.5948 3.5189 0.4651 4.7828 0.5442 0.7507 3.7262 1.8950 3.1560 0.7894 2.9404 0.8180 2.1475 1.1072 2.2676 0.9430 0.8679 1.0830 0.9388 4.6672 1.9663 1.2502 1.3440 1.9040 9.0525 13.3056 4.3109 1.4743 2.9454 1.4232 12.0941 11.7659 10.9680 5.6681 5.7461 6.1279 6.3264 6.4460 6.4606 6.5668 6.5882 0.2074 0.0250 0.1065 0.8324 0.4024 13.1823 5.8250 0.0668 3.0191 0.0000 8.2490 0.6685 7.3225 0.2864 0.1184 10.1851 40.9368 4.1652 8.5851 0.0915 26.8981 0.3137 7.8399 0.4502 66.4267 70.3974 1.1565 22.4393 0.2221 56.2693 0.0044 65.1881 0.0027 20.5182 13.7895 0.9822 44.3843 0.2093 364.1150 49.5919 0.0006 1.8913 42.7368 90.4378 3.8648 63.3333 3.1785 12.2389 6.7561 33.2024 32.0236 8.7312 31.2144 60.4882 5.7153 32.0271 0.8372 0.4019 0.2427 1.4473 8 8 8 7 7 6 6 6 6 6 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