Gaussian 09 GINC-KIMIK2024 CBGUSER 000254302 EM64L-G09RevD.01 14-Feb-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 192.08859999999993 0 1 AuxInfo=1/0/N:14,11,9,10,12,13,7,5,6,8,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:22O1OO1O1NNNNC3C3C3C3C3CHHHHHHHH/rB:;;;;;;s2;s5;s1s6s9;s7s9;s3s6s7;s4s5s8;s2;s11;s5;s6;s7;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12991.inp" -scrdir="/scratch/" chk=000254302.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 000254302 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 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 14 14 14 10 8 14 12 13 9 13 16 10 12 17 11 12 18 13 19 10 11 15 20 21 22 1.214 1.4097 1.4598 1.2128 1.2179 1.4272 1.4143 1.0291 1.4256 1.4196 1.0319 1.4007 1.4222 1.0241 1.4519 1.0286 1.4828 1.3652 1.1073 1.0966 1.092 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 13 10 10 12 11 11 12 2 2 13 5 5 10 1 1 6 7 7 9 3 3 6 4 4 5 2 2 2 20 20 21 2 5 5 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 14 14 14 14 13 16 16 12 17 17 12 18 18 13 19 19 10 11 11 6 9 9 9 15 15 6 7 7 5 8 8 20 21 22 21 22 22 110.4686 121.7765 114.157 121.0398 124.9172 118.1086 116.9737 122.8738 119.7108 117.415 111.3485 102.8117 116.6885 114.2031 124.2714 121.4892 119.1605 126.0904 114.7491 120.4617 116.9303 122.6044 122.8761 121.6162 115.5076 122.8547 123.2555 113.7707 100.5124 110.9986 109.7626 111.8231 111.503 111.7193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 13 13 16 16 9 9 16 16 12 12 17 17 10 10 17 17 12 12 18 18 11 11 18 18 2 2 19 19 5 5 11 11 5 5 10 10 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 8 8 14 14 14 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 13 19 20 21 22 10 11 10 11 4 8 4 8 1 9 1 9 3 7 3 7 9 15 9 15 3 6 3 6 4 5 4 5 1 6 1 6 7 15 7 15 85.3442 -148.964 174.3542 55.9161 -68.0773 -162.5744 19.5958 -2.081 -179.9108 -10.8271 165.3209 -169.9975 6.1505 179.6661 -0.3382 -0.0563 179.9394 -179.7524 0.213 -0.027 179.9384 -0.4031 -179.7282 179.3459 0.0209 -179.8638 0.1703 0.3817 -179.5842 -30.2694 153.6002 -147.8474 36.0222 2.194 -177.8013 -179.909 0.0956 177.9346 -2.7798 0.2559 179.5416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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= 4494 LenP2D= 15402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.99D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00713 0.00908 0.01250 0.01315 0.01388 0.01392 0.01437 0.01511 0.01554 0.01670 0.01751 0.02073 0.02140 0.03322 0.04397 0.04977 0.10106 0.10767 0.14746 0.15822 0.15928 0.15997 0.16009 0.16047 0.16068 0.16268 0.22133 0.22945 0.23298 0.23688 0.24079 0.24696 0.24997 0.25040 0.26002 0.28629 0.31512 0.33121 0.33434 0.34000 0.34141 0.34206 0.34901 0.37088 0.38972 0.40169 0.41495 0.42129 0.42716 0.42809 0.43076 0.43695 0.44063 0.46042 0.47852 0.52997 0.78542 0.96443 0.97987 RFO step: Lambda=-1.96165639D-06. 1 2 3 0.00280127 0.00000575 0.00000000 0.00001065 0.00001003 0.00001003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.40309 2.72763 2.80782 2.37988 2.39275 2.65617 2.64449 1.94501 2.66030 2.66948 1.93688 2.64136 2.65024 1.93010 2.65964 1.93685 2.78636 2.60783 2.06013 2.08199 2.08852 2.08367 1.91581 2.18913 1.96148 2.13206 2.22454 2.04115 2.01750 2.18174 2.09247 2.00898 2.04545 1.92164 2.12462 1.96783 2.22113 2.09422 2.13330 2.14674 2.00314 2.09460 2.06459 2.12399 2.15327 2.16179 1.96812 2.16208 2.15208 1.96723 1.81151 1.93042 1.91713 1.93320 1.93118 1.93680 1.50223 -2.25272 3.06263 0.98857 -1.15524 -3.11081 0.03307 -0.00317 3.14072 -0.02450 3.05440 -3.12901 -0.05012 3.14116 -0.00206 0.00040 3.14037 3.13976 0.00352 -0.00265 -3.13889 -0.00084 3.14000 -3.14044 0.00040 -3.13820 -0.00200 0.00148 3.13769 -0.36865 2.83522 -2.82151 0.38237 -0.00067 -3.14064 3.13881 -0.00115 -3.14154 0.00083 0.00249 -3.13833 0.00019 0.00032 0.00002 -0.00003 0.00004 -0.00016 -0.00006 0.00004 -0.00008 -0.00002 -0.00006 0.00007 0.00002 -0.00003 0.00002 -0.00007 -0.00002 -0.00003 0.00009 -0.00004 -0.00009 -0.00008 0.00026 -0.00010 0.00001 0.00009 -0.00019 0.00011 0.00009 -0.00006 0.00003 0.00003 0.00010 -0.00014 0.00006 0.00009 -0.00010 0.00001 -0.00008 -0.00006 0.00014 -0.00005 0.00010 -0.00005 -0.00002 -0.00013 0.00016 -0.00026 -0.00002 0.00028 -0.00009 0.00000 -0.00004 0.00003 0.00003 0.00006 0.00008 0.00012 0.00001 0.00002 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00006 0.00000 0.00005 0.00013 -0.00011 0.00013 -0.00010 -0.00002 -0.00002 -0.00002 -0.00002 -0.00015 0.00009 -0.00015 0.00009 -0.00001 0.00001 0.00001 0.00003 0.00007 0.00002 0.00007 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00024 -0.00041 -0.00014 -0.00030 -0.00019 0.00015 0.00011 0.00002 0.00016 0.00020 -0.00003 0.00011 0.00009 -0.00002 0.00007 -0.00004 0.00021 -0.00012 -0.00005 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00004 0.00017 0.00006 0.00010 -0.00016 0.00009 -0.00005 -0.00004 0.00030 0.00001 0.00010 -0.00024 0.00016 0.00008 0.00008 0.00004 -0.00010 -0.00001 -0.00014 0.00015 0.00005 0.00006 -0.00011 0.00023 -0.00013 -0.00009 -0.00042 0.00009 0.00003 0.00007 0.00008 0.00012 -0.00112 -0.00079 0.00004 0.00015 -0.00008 -0.00267 -0.00356 0.00045 -0.00044 0.00221 0.00220 -0.00120 -0.00120 0.00051 0.00107 0.00023 0.00079 0.00222 -0.00220 0.00249 -0.00193 -0.00036 -0.00095 -0.00010 -0.00069 -0.00263 0.00181 -0.00288 0.00156 0.00107 0.00106 0.00070 0.00069 0.00037 -0.00019 0.00119 0.00062 0.00000 0.00060 -0.00095 -0.00034 0.00034 0.00017 0.00039 0.00043 0.00035 -0.00042 -0.00014 -0.00002 -0.00022 -0.00031 0.00000 -0.00011 -0.00008 0.00000 -0.00051 -0.00011 -0.00029 0.00012 0.00017 -0.00007 -0.00010 -0.00007 0.00055 -0.00028 0.00010 0.00002 -0.00031 -0.00003 0.00034 -0.00021 0.00008 0.00014 0.00051 0.00055 0.00086 0.00055 -0.00049 -0.00006 -0.00022 -0.00003 0.00025 -0.00003 0.00037 -0.00035 -0.00010 -0.00025 0.00036 -0.00084 0.00015 0.00067 0.00031 -0.00013 -0.00022 -0.00002 0.00003 0.00004 0.00501 0.00800 0.00041 0.00032 0.00051 0.00591 0.00701 0.00079 0.00189 -0.00568 -0.00590 -0.00009 -0.00031 -0.00003 0.00016 0.00032 0.00050 0.00169 -0.00043 0.00135 -0.00077 -0.00080 0.00003 -0.00081 0.00002 -0.00138 0.00074 -0.00137 0.00075 -0.00142 -0.00116 -0.00465 -0.00439 0.00105 0.00086 0.00003 -0.00016 -0.00072 -0.00158 0.00046 -0.00040 0.00010 -0.00023 0.00025 0.00012 0.00016 -0.00027 -0.00003 0.00000 -0.00006 -0.00011 -0.00003 0.00000 0.00001 -0.00002 -0.00045 -0.00016 -0.00008 -0.00001 0.00012 -0.00007 -0.00007 -0.00009 0.00055 -0.00030 0.00006 0.00018 -0.00025 0.00007 0.00018 -0.00012 0.00003 0.00010 0.00076 0.00050 0.00091 0.00032 -0.00034 0.00002 -0.00015 0.00001 0.00015 -0.00004 0.00023 -0.00019 -0.00005 -0.00019 0.00025 -0.00061 0.00002 0.00058 -0.00011 -0.00004 -0.00018 0.00004 0.00011 0.00017 0.00388 0.00723 0.00045 0.00048 0.00042 0.00323 0.00345 0.00124 0.00146 -0.00347 -0.00369 -0.00129 -0.00151 0.00048 0.00123 0.00055 0.00129 0.00390 -0.00262 0.00384 -0.00269 -0.00116 -0.00092 -0.00091 -0.00067 -0.00402 0.00255 -0.00425 0.00231 -0.00034 -0.00009 -0.00395 -0.00371 0.00142 0.00067 0.00122 0.00047 -0.00072 -0.00097 -0.00049 -0.00074 2.40319 2.72740 2.80807 2.38000 2.39291 2.65590 2.64447 1.94501 2.66024 2.66937 1.93685 2.64136 2.65025 1.93008 2.65919 1.93669 2.78628 2.60782 2.06025 2.08192 2.08845 2.08358 1.91636 2.18883 1.96154 2.13225 2.22429 2.04121 2.01768 2.18161 2.09249 2.00908 2.04620 1.92213 2.12553 1.96815 2.22079 2.09424 2.13315 2.14675 2.00329 2.09456 2.06482 2.12380 2.15322 2.16159 1.96837 2.16147 2.15210 1.96781 1.81140 1.93038 1.91695 1.93324 1.93128 1.93697 1.50611 -2.24549 3.06308 0.98905 -1.15481 -3.10758 0.03652 -0.00193 -3.14101 -0.02797 3.05070 -3.13031 -0.05163 -3.14155 -0.00083 0.00095 -3.14152 -3.13952 0.00090 0.00118 -3.14158 -0.00200 3.13908 -3.14136 -0.00027 3.14097 0.00055 -0.00277 3.14000 -0.36899 2.83513 -2.82546 0.37866 0.00074 -3.13997 3.14003 -0.00068 3.14092 -0.00015 0.00200 -3.13907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000093 0.008744 0.002801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.653359e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 14 14 14 10 8 14 12 13 9 13 16 10 12 17 11 12 18 13 19 10 11 15 20 21 22 1.2717 1.4434 1.4858 1.2594 1.2662 1.4056 1.3994 1.0293 1.4078 1.4126 1.025 1.3977 1.4024 1.0214 1.4074 1.0249 1.4745 1.38 1.0902 1.1017 1.1052 1.1026 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 9 9 13 10 10 12 11 11 12 2 2 13 5 5 10 1 1 6 7 7 9 3 3 6 4 4 5 2 2 2 20 20 21 2 5 5 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 14 14 14 14 13 16 16 12 17 17 12 18 18 13 19 19 10 11 11 6 9 9 9 15 15 6 7 7 5 8 8 20 21 22 21 22 22 109.7681 125.4279 112.3845 122.1582 127.4566 116.949 115.5943 125.0043 119.8895 115.1062 117.1954 110.1016 121.7317 112.7485 127.2612 119.9902 122.229 122.9992 114.7717 120.012 118.2922 121.6958 123.3731 123.8612 112.7649 123.8781 123.305 112.7137 103.792 110.6051 109.8435 110.7642 110.6483 110.9706 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 14 14 8 8 8 13 13 16 16 9 9 16 16 12 12 17 17 10 10 17 17 12 12 18 18 11 11 18 18 2 2 19 19 5 5 11 11 5 5 10 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 8 8 14 14 14 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 13 19 20 21 22 10 11 10 11 4 8 4 8 1 9 1 9 3 7 3 7 9 15 9 15 3 6 3 6 4 5 4 5 1 6 1 6 7 15 7 86.0715 -129.0716 175.4759 56.6408 -66.1903 -178.2365 1.8948 -0.1815 -180.0502 -1.4036 175.0041 -179.2792 -2.8715 -180.025 -0.1178 0.0227 -180.07 -180.1049 0.202 -0.1521 -179.8452 -0.0482 179.9087 -179.9341 0.0229 180.1943 -0.1143 0.085 179.7764 -21.1221 162.4464 -161.6605 21.908 -0.0387 -179.9452 179.8407 -0.0658 180.0028 0.0473 0.1426 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 192.08859999999993 AuxInfo=1/0/N:14,11,9,10,12,13,7,5,6,8,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:22O1OO1O1NNNNC3C3C3C3C3CHHHHHHHH/rB:;;;;;;s2;s5;s1s6s9;s7s9;s3s6s7;s4s5s8;s2;s11;s5;s6;s7;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.230899 0.000000 4.592687 8.755046 0.000000 4.965533 2.717321 6.289815 0.000000 2.801769 3.587584 5.501729 2.313541 0.000000 2.278802 7.253919 2.314168 5.198927 3.720196 0.000000 4.062840 6.626530 2.302569 4.061133 3.739442 2.403467 0.000000 4.892146 1.409741 7.760968 2.351721 2.400748 6.074912 5.784531 0.000000 2.406896 4.828041 4.077253 2.840801 1.427235 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2.1589 -5.1352 3.7275 1.4077 -1.8922 4.2509 2.1589 70.8834 64.6257 26.1091 -4.1555 -28.2605 9.1651 -8.6816 4.1322 9.7010 15.9293 -3971.4093 -667.7091 -200.6541 320.1214 379.9263 -14.3927 -69.4094 192.8038 -77.9493 -752.7362 -718.0592 -134.8742 -43.5314 30.8642 12.8352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:14,11,9,10,12,13,7,5,6,8,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:22O1OO1O1NNNNC3C3C3C3C3CHHHHHHHH/rB:;;;;;;s2;s5;s1s6s9;s7s9;s3s6s7;s4s5s8;s2;s11;s5;s6;s7;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.128076 0.000000 4.700166 8.961763 0.000000 5.006165 2.804287 6.518553 0.000000 2.720297 3.643286 5.551545 2.353081 0.000000 2.346995 7.285721 2.353465 5.289683 3.664540 0.000000 4.088239 6.816999 2.349702 4.231144 3.743004 2.344266 0.000000 4.728008 1.443400 7.820325 2.353954 2.336697 5.998057 5.810217 0.000000 2.415283 4.901039 4.152235 2.921640 1.405585 2.428036 2.405766 3.682994 0.000000 1.271662 6.036633 3.671003 4.364522 2.398452 1.407768 2.816942 4.699288 1.474476 0.000000 3.643780 5.420151 3.639182 2.879592 2.495772 2.755384 1.397749 4.431614 1.380004 2.472381 0.000000 3.674311 7.720543 1.259378 5.344549 4.292674 1.412627 1.402448 6.563672 2.892867 2.529064 2.483855 0.000000 4.110757 2.433331 6.541248 1.266189 1.399405 4.907976 4.444384 1.407419 2.492878 3.743796 3.052825 5.296989 0.000000 6.989029 1.485837 9.508773 3.177599 4.448476 7.983269 7.297052 2.396209 5.589952 6.803745 5.928706 8.296903 3.160087 0.000000 4.564924 4.979701 4.490701 2.224072 2.810308 3.844154 2.141643 4.232517 2.161894 3.477855 1.090173 3.440832 2.834518 5.350860 0.000000 2.204148 3.930381 5.945928 3.276397 1.029256 3.802259 4.434874 2.527564 2.033939 2.402620 3.337012 4.715377 2.133302 4.836425 3.799262 0.000000 2.555603 8.114576 2.551354 6.261723 4.474583 1.024954 3.266259 6.782002 3.357690 2.083309 3.780314 2.072922 5.788000 8.849521 4.868856 4.429410 0.000000 5.109221 7.368266 2.540394 4.646005 4.585691 3.261517 1.021365 6.489668 3.327567 3.838132 2.102315 2.055622 5.090746 7.745230 2.424574 5.359082 4.097706 0.000000 4.465129 2.037348 8.091142 3.257266 2.553919 6.079003 6.259238 1.024935 3.957583 4.702745 4.935496 6.834829 2.132763 3.140029 4.919740 2.328981 6.752163 7.033939 0.000000 7.987144 2.049895 10.455193 3.991995 5.422768 8.977814 8.200425 3.300052 6.562146 7.803351 6.836395 9.251553 4.095188 1.101743 6.179466 5.807325 9.856621 8.591567 3.938799 0.000000 6.988984 2.141259 9.792336 3.820504 4.669588 8.153823 7.681836 2.636939 5.854940 6.934256 6.334460 8.576909 3.569420 1.105196 5.879280 4.895116 8.958309 8.197099 3.189539 1.816221 0.000000 6.906791 2.129734 8.904032 2.594304 4.280424 7.589081 6.641309 2.701451 5.215189 6.533170 5.325815 7.736666 2.956907 1.102629 4.631814 4.866649 8.508814 6.987564 3.639324 1.812840 1.819206 0.000000 1.8608497 0.2990916 0.2612725 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= 151 151 151 151 152 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 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= 4475 LenP2D= 15325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.01D-03 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 -752.092965691980 -751.721825173903 0.371140518077 -752.184374485233 -0.462549311330 -752.421985240805 -0.237610755571 -752.421851451284 0.000133789521 -752.425841916247 -0.003990464964 -752.426377523230 -0.000535606983 -752.426451584800 -0.000074061570 -752.426473851347 -0.000022266548 -752.426475625187 -0.000001773840 -752.426424482018 0.000051143169 -752.426424425321 0.000000056697 -752.426424665564 -0.000000240243 -752.426424692630 -0.000000027066 -752.426424711888 -0.000000019258 -752.426424713113 -0.000000001225 -752.426424713166 -0.000000000053 -752.426424713201 -0.000000000035 -752.426424713 18 7.497747880091e+02 -3.527497150784e+03 1.142998653863e+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. 8.78526070e-01 8.58672465e-02 -5.60734479e-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 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016300700 -0.075571229 -0.017507230 0.024779312 0.014221892 -0.009557026 -0.063026629 0.022851852 0.017706815 0.010349193 0.057990226 0.017374077 0.002001820 -0.000442627 0.009810450 0.013851388 0.016820207 0.000145077 0.004805432 -0.016999184 -0.003609797 -0.033394146 -0.006558804 -0.003535755 0.008723486 -0.015821555 -0.009137754 -0.017127450 0.066003979 0.015514416 -0.002489004 0.024927584 0.004340099 0.046710843 -0.013021950 -0.012337739 -0.010970767 -0.067785378 -0.020472161 0.006415155 0.006959576 -0.005563733 -0.008355573 -0.009377372 -0.000139226 -0.000728828 0.001864621 -0.000610354 0.005393180 0.004486007 -0.000237852 -0.003490846 -0.004395135 0.000013718 -0.007902021 -0.006559974 0.003528318 0.005576338 0.003719556 0.005467515 0.002466223 -0.005878824 0.005753086 0.000112194 0.002566534 0.003055054 0.075571229 0.022044244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -752.446833216109 -752.446969007977 -0.000135791868 -752.446968468643 0.000000539333 -752.446969908009 -0.000001439366 -752.446925186841 0.000044721168 -752.446924952047 0.000000234795 -752.446925390958 -0.000000438911 -752.446925421198 -0.000000030240 -752.446925438180 -0.000000016982 -752.446925440241 -0.000000002061 -752.446925440340 -0.000000000099 -752.446925440355 -0.000000000015 -752.446925440348 0.000000000008 -752.446925440 13 7.492532095130e+02 -3.511750689068e+03 1.135407771869e+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 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 -18.819718 -18.769302 -18.761313 -18.752324 -14.080026 -14.078214 -14.072514 -14.059822 -10.061407 -10.048780 -10.039016 -9.981441 -9.978053 -9.944730 -1.011291 -1.001789 -0.977130 -0.962605 -0.910434 -0.884503 -0.866926 -0.804611 -0.729882 -0.655614 -0.633198 -0.626742 -0.589869 -0.559201 -0.547918 -0.505315 -0.484995 -0.480184 -0.453798 -0.446238 -0.426606 -0.424650 -0.397387 -0.391428 -0.383096 -0.376283 -0.373004 -0.371686 -0.342443 -0.330581 -0.284218 -0.262106 -0.255783 -0.253170 -0.241112 -0.234538 -0.223070 -0.199627 -0.089896 -0.052555 -0.021914 0.000207 0.026358 0.036573 0.059450 0.062017 0.076375 0.087174 0.109126 0.116976 0.137430 0.138084 0.142047 0.156422 0.168894 0.171322 0.178076 0.213514 0.215407 0.230239 0.232885 0.242446 0.260584 0.277228 0.278305 0.285438 0.295964 0.307005 0.310967 0.316342 0.327990 0.337261 0.346593 0.360863 0.373802 0.379486 0.416018 0.435878 0.446599 0.467676 0.473766 0.477763 0.491856 0.514842 0.526483 0.544099 0.558848 0.587021 0.600182 0.601570 0.649917 0.675292 0.705259 0.723930 0.747734 0.757924 0.760473 0.762712 0.771822 0.779261 0.801602 0.810160 0.820863 0.836509 0.842961 0.847405 0.869504 0.885484 0.928761 0.955477 0.976049 0.995620 1.000017 1.030856 1.066917 1.095646 1.104666 1.119592 1.171629 1.273678 1.299145 1.335651 1.385697 1.455638 1.609933 1.623853 1.670898 1.691476 22.267344 22.362207 22.390042 22.506903 22.528959 22.632302 31.403311 31.423598 31.447668 31.487193 41.459545 41.518395 41.530685 41.536941 29.119002 29.117694 29.117761 29.117790 22.044571 22.047317 22.043763 22.044654 15.959275 15.959301 15.956612 15.955516 15.955703 15.958176 2.328408 2.243842 2.518250 2.572212 2.261110 2.197863 2.202818 2.161830 1.931118 1.718860 1.685679 1.868951 1.745229 1.500773 1.640766 1.678909 1.769152 1.544123 1.823756 1.245289 1.926295 1.409615 1.294502 1.471528 2.333629 2.232196 1.608509 2.287144 1.511104 1.806081 1.949164 2.167996 2.356302 2.254895 2.360699 2.440582 2.221879 1.958412 1.950169 2.266369 2.564755 2.609484 1.451212 1.381438 2.215667 1.558873 2.111902 1.804734 2.218820 1.471783 1.811513 2.097912 2.538600 2.281114 1.025484 1.113334 1.306952 1.217089 1.577310 1.458900 1.494791 1.482899 2.106485 1.355407 2.161051 1.968090 1.333933 1.919479 1.348092 2.274060 2.323168 1.573187 2.452627 2.007517 2.536301 2.130889 1.631316 2.294671 3.125189 2.385790 2.376955 2.854149 3.279099 2.042703 2.148547 3.053008 2.160600 2.263661 2.218595 2.421837 2.244498 2.599032 2.872037 2.602633 2.588091 2.629615 2.702749 2.666485 2.607419 2.659501 2.829376 2.876461 2.694323 2.773301 2.662162 2.846182 2.759733 2.797031 2.810333 2.763901 2.935632 2.913627 2.818783 2.724399 2.617452 2.632969 2.743856 2.629634 2.717606 2.841165 3.539505 3.695157 3.871924 3.919610 5.208524 5.127008 5.067978 5.191250 57.406148 57.396347 57.398355 57.391843 57.396203 57.394416 80.072981 80.072707 80.074706 80.073246 105.845827 105.846449 105.846775 105.842582 7.492532095130D+02 PT1221.700S 2018-02-14T11:11:37.000+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 O N N N N C C C C C C H H H H H H H H -0.227924 -0.236612 -0.211132 -0.256376 -0.479949 -0.405855 -0.381695 -0.305187 0.268328 0.123545 -0.199837 0.150453 0.275461 -0.488920 0.321248 0.334006 0.364329 0.350257 0.302803 0.222683 0.220912 0.259462 0.00000 -14.07821 -14.07251 -14.05982 -10.06141 -10.04878 -10.03902 -9.98144 -9.97805 -9.94473 -1.01129 -1.00179 -0.97713 -0.96261 -0.91043 -0.88450 -0.86693 -0.80461 -0.72988 -0.65561 -0.63320 -0.62674 -0.58987 -0.55920 -0.54792 -0.50531 -0.48499 -0.48018 -0.45380 -0.44624 -0.42661 -0.42465 -0.39739 -0.39143 -0.38310 -0.37628 -0.37300 -0.37169 -0.34244 -0.33058 -0.28422 -0.26211 -0.25578 -0.25317 -0.24111 -0.23454 -0.22307 -0.19963 -0.08990 -0.05255 -0.02191 0.00021 0.02636 0.03657 0.05945 0.06202 0.07638 0.08717 0.10913 0.11698 0.13743 0.13808 0.14205 0.15642 0.16889 0.17132 0.17808 0.21351 0.21541 0.23024 0.23288 0.24245 0.26058 0.27723 0.27830 0.28544 0.29596 0.30701 0.31097 0.31634 0.32799 0.33726 0.34659 0.36086 0.37380 0.37949 0.41602 0.43588 0.44660 0.46768 0.47377 0.47776 0.49186 0.51484 0.52648 0.54410 0.55885 0.58702 0.60018 0.60157 0.64992 0.67529 0.70526 0.72393 0.74773 0.75792 0.76047 0.76271 0.77182 0.77926 0.80160 0.81016 0.82086 0.83651 0.84296 0.84740 0.86950 0.88548 0.92876 0.95548 0.97605 0.99562 1.00002 1.03086 1.06692 1.09565 1.10467 1.11959 1.17163 1.27368 1.29914 1.33565 1.38570 1.45564 1.60993 1.62385 1.67090 1.69148 22.26734 22.36221 22.39004 22.50690 22.52896 22.63230 31.40331 31.42360 31.44767 31.48719 41.45955 41.51840 41.53068 41.53694 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|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 -18.81972 -18.76930 -18.76131 -18.75232 -14.08003 -14.07821 -14.07251 -14.05982 -10.06141 -10.04878 -10.03902 -9.98144 -9.97805 -9.94473 -1.01129 -1.00179 -0.97713 -0.96261 -0.91043 -0.88450 -0.86693 -0.80461 -0.72988 -0.65561 -0.63320 -0.62674 -0.58987 -0.55920 -0.54792 -0.50531 -0.48499 -0.48018 -0.45380 -0.44624 -0.42661 -0.42465 -0.39739 -0.39143 -0.38310 -0.37628 -0.37300 -0.37169 -0.34244 -0.33058 -0.28422 -0.26211 -0.25578 -0.25317 -0.24111 -0.23454 -0.22307 -0.19963 -0.08990 -0.05255 -0.02191 0.00021 0.02636 0.03657 0.05945 0.06202 0.07638 0.08717 0.10913 0.11698 0.13743 0.13808 0.14205 0.15642 0.16889 0.17132 0.17808 0.21351 0.21541 0.23024 0.23288 0.24245 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 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0.85866 1.29902 1.01551 1.07160 0.45038 0.23102 0.40329 1.15905 0.83122 0.81755 0.73839 0.95301 1.01027 1.18000 0.12091 0.19074 0.46460 1.15919 0.83109 0.83277 0.71836 0.99527 0.98671 1.13856 0.14236 0.13351 0.43970 1.15912 0.83119 0.82853 0.71464 0.97530 1.00721 1.14903 0.05028 0.20011 0.43936 1.15933 0.83099 0.84049 0.74206 0.85865 0.95981 1.20448 0.12091 0.17861 0.44788 1.17423 0.81431 0.75679 0.29097 0.83031 0.91966 0.87407 -0.06416 -0.10459 0.20961 1.17448 0.81407 0.78947 0.22109 0.86496 0.87754 0.76544 0.13032 0.08139 0.16627 1.17433 0.81423 0.75756 0.48547 0.84678 0.95756 0.79764 0.05255 0.13093 0.20284 1.17444 0.81447 0.79110 0.13234 0.86864 0.83868 0.80202 0.07395 0.20051 0.15374 1.17447 0.81439 0.79471 0.12992 0.84209 0.85739 0.79906 0.09928 0.03670 0.14804 1.17440 0.81430 0.75459 0.67426 0.88153 0.94707 0.79246 0.15329 0.18460 0.10760 0.49836 0.17251 0.47860 0.18396 0.48085 0.15189 0.48645 0.15979 0.49304 0.19847 0.51148 0.25961 0.51200 0.26949 0.50949 0.23097 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 O N N N N C C C C C C H H H H H H H H -0.277713 -0.209427 -0.246249 -0.292251 -0.465753 -0.377510 -0.354757 -0.343210 0.298793 0.114961 -0.219885 0.150122 0.303947 -0.484102 0.329130 0.337440 0.367261 0.353754 0.308489 0.228909 0.218514 0.259538 0.00000 1.08678466e+00 -1.21837589e-01 2.65007310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7623 -0.3097 0.6736 2.8601 -86.6896 -79.3111 -82.7000 -4.9683 5.9657 2.4176 -3.7894 3.5892 0.2002 -4.9683 5.9657 2.4176 118.2804 56.1369 32.2998 -5.9270 -36.4394 16.7375 -13.8607 5.2993 14.7224 12.0724 -4081.0823 -658.4047 -193.6485 308.3880 405.3719 -25.7211 -62.0757 208.8466 -73.5747 -756.5402 -754.1414 -136.2059 -34.5740 37.4650 17.2998 0 -752.4469254 4.845E-9 1.59E-4 -2.817316,2.6684529,0.1488631,-3.6938232,4.4353344,1.7974309 C01 [X(C6H8N4O4)] 1.0867847 -0.1218376 0.2650073 @ 0.000028843 -0.000197573 0.000029847 0.000227082 0.000144301 -0.000018155 0.000085639 -0.000021443 0.000272975 -0.000100242 0.000045974 -0.000000802 -0.000102481 0.000287622 -0.000014050 -0.000186391 -0.000309534 0.000153523 -0.000125717 0.000114401 0.000204386 -0.000344487 -0.000063092 0.000062400 0.000151318 -0.000178449 0.000082725 -0.000076446 0.000488036 0.000017380 0.000011128 -0.000028941 0.000028931 0.000096164 -0.000001058 -0.000705724 0.000008019 -0.000279770 -0.000062817 0.000131560 -0.000037549 0.000176878 0.000114513 0.000007969 -0.000003103 -0.000053985 -0.000028176 -0.000057433 0.000037270 0.000041094 0.000019630 0.000008064 -0.000026089 -0.000012031 0.000130895 0.000051428 0.000030532 -0.000056565 -0.000022896 -0.000042570 -0.000007088 0.000052660 -0.000083449 0.000022907 -0.000038915 -0.000079073 192.08859999999993 AuxInfo=1/0/N:14,11,9,10,12,13,7,5,6,8,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:22O1OO1O1NNNNC3C3C3C3C3CHHHHHHHH/rB:;;;;;;s2;s5;s1s6s9;s7s9;s3s6s7;s4s5s8;s2;s11;s5;s6;s7;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000254302 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H8N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08859999999993 0 1 AuxInfo=1/0/N:14,11,9,10,12,13,7,5,6,8,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:22O1OO1O1NNNNC3C3C3C3C3CHHHHHHHH/rB:;;;;;;s2;s5;s1s6s9;s7s9;s3s6s7;s4s5s8;s2;s11;s5;s6;s7;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13590.inp" -scrdir="/scratch/" chk=000254302-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 000254302 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 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 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| 0.000706 0.000166 0.008402 0.003244 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.275744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.6427369078 156 368 156 52 52 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 0 192.08859999999993 AuxInfo=1/0/N:14,11,9,10,12,13,7,5,6,8,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:22O1OO1O1NNNNC3C3C3C3C3CHHHHHHHH/rB:;;;;;;s2;s5;s1s6s9;s7s9;s3s6s7;s4s5s8;s2;s11;s5;s6;s7;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.128076 0.000000 4.700167 8.961763 0.000000 5.006166 2.804286 6.518554 0.000000 2.720298 3.643286 5.551546 2.353081 0.000000 2.346995 7.285722 2.353465 5.289684 3.664541 0.000000 4.088239 6.817000 2.349702 4.231145 3.743004 2.344266 0.000000 4.728008 1.443400 7.820326 2.353954 2.336698 5.998058 5.810218 0.000000 2.415283 4.901039 4.152236 2.921640 1.405585 2.428037 2.405766 3.682994 0.000000 1.271662 6.036634 3.671004 4.364522 2.398452 1.407768 2.816943 4.699288 1.474477 0.000000 3.643780 5.420151 3.639183 2.879592 2.495771 2.755384 1.397749 4.431614 1.380004 2.472382 0.000000 3.674312 7.720543 1.259378 5.344549 4.292674 1.412628 1.402448 6.563672 2.892867 2.529064 2.483855 0.000000 4.110757 2.433331 6.541248 1.266188 1.399405 4.907976 4.444384 1.407419 2.492878 3.743797 3.052824 5.296989 0.000000 6.989029 1.485837 9.508773 3.177599 4.448475 7.983270 7.297053 2.396209 5.589953 6.803745 5.928705 8.296903 3.160087 0.000000 4.564924 4.979701 4.490701 2.224073 2.810307 3.844154 2.141643 4.232517 2.161894 3.477856 1.090173 3.440832 2.834518 5.350861 0.000000 2.204148 3.930381 5.945928 3.276397 1.029256 3.802259 4.434874 2.527564 2.033939 2.402620 3.337012 4.715377 2.133302 4.836426 3.799262 0.000000 2.555603 8.114577 2.551355 6.261724 4.474584 1.024954 3.266259 6.782002 3.357691 2.083309 3.780315 2.072923 5.788000 8.849522 4.868857 4.429410 0.000000 5.109222 7.368266 2.540394 4.646005 4.585691 3.261518 1.021365 6.489668 3.327567 3.838132 2.102315 2.055622 5.090746 7.745231 2.424574 5.359082 4.097707 0.000000 4.465129 2.037349 8.091142 3.257266 2.553919 6.079003 6.259238 1.024935 3.957582 4.702744 4.935496 6.834828 2.132763 3.140030 4.919740 2.328981 6.752163 7.033939 0.000000 7.987144 2.049895 10.455194 3.991995 5.422768 8.977815 8.200426 3.300052 6.562146 7.803352 6.836395 9.251553 4.095188 1.101742 6.179467 5.807325 9.856621 8.591567 3.938799 0.000000 6.988983 2.141259 9.792336 3.820504 4.669587 8.153823 7.681836 2.636939 5.854939 6.934256 6.334460 8.576908 3.569420 1.105196 5.879280 4.895116 8.958309 8.197098 3.189539 1.816222 0.000000 6.906791 2.129734 8.904033 2.594304 4.280424 7.589081 6.641309 2.701451 5.215189 6.533171 5.325815 7.736666 2.956907 1.102630 4.631815 4.866649 8.508814 6.987563 3.639324 1.812840 1.819206 0.000000 C6H8N4O4 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 0 192.08859999999993 AuxInfo=1/0/N:14,11,9,10,12,13,7,5,6,8,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:22O1OO1O1NNNNC3C3C3C3C3CHHHHHHHH/rB:;;;;;;s2;s5;s1s6s9;s7s9;s3s6s7;s4s5s8;s2;s11;s5;s6;s7;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8608494 0.2990915 0.2612725 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= 4475 LenP2D= 15325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.01D-03 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= 150 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -752.100110068591 -751.569568690950 0.530541377641 -752.107411442977 -0.537842752026 -752.442639248045 -0.335227805069 -752.436920799820 0.005718448225 -752.435532125034 0.001388674786 -752.446467261552 -0.010935136518 -752.446946084438 -0.000478822886 -752.446952901267 -0.000006816829 -752.446970495895 -0.000017594628 -752.446969693456 0.000000802439 -752.446970779552 -0.000001086097 -752.446970763119 0.000000016433 -752.446970787281 -0.000000024162 -752.446970789311 -0.000000002030 -752.446970789431 -0.000000000120 -752.446970789477 -0.000000000046 -752.446970789490 -0.000000000013 -752.446970789 18 7.492529471600e+02 -3.511749918387e+03 1.135407263529e+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=76929972. 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= 7.84D-15 1.45D-09 XBig12= 3.49D+02 1.31D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 1.37D+02 2.07D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 6.75D-01 8.65D-02. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 9.27D-04 4.52D-03. 55 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 3.09D-07 7.80D-05. 9 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 2.49D-11 5.80D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 4.43D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.448 -11.414 114.898 -0.043 1.671 51.063 298.867 -51.073 287.979 4.386 7.050 76.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT785.300S 2018-02-14T11:15:12.000+01:00 -18.81972 -18.76931 -18.76132 -18.75233 -14.08003 -14.07823 -14.07252 -14.05983 -10.06141 -10.04879 -10.03902 -9.98145 -9.97806 -9.94473 -1.01130 -1.00179 -0.97713 -0.96261 -0.91044 -0.88451 -0.86693 -0.80462 -0.72988 -0.65562 -0.63320 -0.62675 -0.58987 -0.55921 -0.54792 -0.50532 -0.48500 -0.48018 -0.45380 -0.44625 -0.42661 -0.42466 -0.39739 -0.39143 -0.38310 -0.37629 -0.37301 -0.37169 -0.34245 -0.33058 -0.28422 -0.26211 -0.25579 -0.25318 -0.24112 -0.23454 -0.22308 -0.19963 -0.08990 -0.05256 -0.02192 0.00020 0.02634 0.03657 0.05944 0.06202 0.07637 0.08717 0.10912 0.11697 0.13740 0.13808 0.14204 0.15641 0.16888 0.17131 0.17804 0.21336 0.21528 0.23019 0.23282 0.24238 0.26056 0.27719 0.27828 0.28538 0.29596 0.30696 0.31094 0.31628 0.32793 0.33728 0.34657 0.36084 0.37379 0.37945 0.41596 0.43586 0.44658 0.46768 0.47374 0.47776 0.49185 0.51487 0.52645 0.54410 0.55884 0.58701 0.60019 0.60156 0.64992 0.67529 0.70525 0.72390 0.74771 0.75793 0.76045 0.76270 0.77181 0.77921 0.80159 0.81016 0.82086 0.83651 0.84297 0.84739 0.86950 0.88545 0.92873 0.95545 0.97600 0.99555 1.00000 1.03082 1.06690 1.09564 1.10458 1.11957 1.17163 1.27362 1.29908 1.33551 1.38567 1.45561 1.60993 1.62385 1.67084 1.69148 22.26734 22.36220 22.39003 22.50690 22.52895 22.63229 31.40330 31.42359 31.44766 31.48718 41.45954 41.51839 41.53068 41.53693 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 O N N N N C C C C C C H H H H H H H H -0.277665 -0.209417 -0.246243 -0.292186 -0.465628 -0.377455 -0.354634 -0.343147 0.298736 0.114874 -0.219961 0.150047 0.303725 -0.484085 0.329099 0.337460 0.367271 0.353749 0.308501 0.228907 0.218518 0.259534 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 O N N N N C C C C C C -0.277665 -0.209417 -0.246243 -0.292186 -0.128168 -0.010184 -0.000886 -0.034646 0.298736 0.114874 0.109137 0.150047 0.303725 0.222875 0.00000 -1.05814164e+00 -1.78101842e-02 3.82621159e-01 1.81448381e+02 -1.14142158e+01 1.14898440e+02 -4.26601121e-02 1.67137961e+00 5.10625646e+01 0.0008 0.0009 0.0010 3.0625 5.6974 13.2603 44.1073 56.1572 83.4375 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 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