Gaussian 09 GINC-KIMIK2132 CBGUSER 000000683 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 257.973622 0 1 AuxInfo=1/0/N:14,13,15,4,6,7,8,11,9,10,12,3,5,1,2/E:(6,7)(9,10)/CRV:3.3,5.1,8.1,11.1,14.4,15.4/rA:23P4P4OOOO1OOOOO1O1CCC3HHHHHHHH/rB:;s1;;s2;;s1;s1;s2;s2;s1;s2;s4;s3s13;s5s6s13;s13;s14;s14;s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10883.inp" -scrdir="/scratch/" chk=000000683.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000000683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 31 16 16 16 16 16 16 16 16 16 16 12 12 12 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 2 3 4 4 5 6 7 8 9 10 13 13 13 14 14 3 7 8 11 5 9 10 12 14 13 19 15 15 20 21 22 23 14 15 16 17 18 1.6174 1.6171 1.617 1.5008 1.6158 1.6174 1.6176 1.5006 1.4204 1.4207 0.9727 1.3594 1.2234 0.9809 0.9809 0.9809 0.9811 1.5222 1.5154 1.0953 1.0955 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 8 5 5 5 9 9 10 1 13 2 1 1 2 2 4 4 4 14 14 15 3 3 3 13 13 17 5 5 6 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 8 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 7 8 11 8 11 11 9 10 12 10 12 12 14 19 15 20 21 22 23 14 15 16 15 16 16 13 17 18 17 18 18 6 13 13 103.7593 102.8058 115.034 103.2975 115.3118 114.9863 103.3036 103.952 115.8719 102.8297 114.4665 114.7923 118.3827 107.5083 124.546 118.9301 118.9411 118.9395 118.9175 108.0085 107.506 109.0791 111.6848 111.67 108.7747 109.9654 108.6771 111.1288 110.1702 110.0174 106.8251 124.5076 110.3805 125.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 3 8 11 3 7 11 9 10 12 5 10 12 5 9 12 1 1 1 19 19 19 2 2 4 4 4 15 15 15 16 16 16 4 4 14 14 16 16 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 7 7 7 8 8 8 5 5 5 9 9 9 10 10 10 14 14 14 13 13 13 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 20 20 20 21 21 21 15 15 15 22 22 22 23 23 23 13 17 18 14 15 16 6 13 3 17 18 3 17 18 3 17 18 5 6 5 6 5 6 53.1132 -54.2545 179.9958 175.6114 -77.3896 48.9033 -173.7739 78.5069 -47.9933 65.9879 173.077 -60.0034 -78.9687 173.0954 47.9171 78.5504 -174.0066 -49.0411 149.9933 -89.3391 27.9315 -173.4145 65.9257 -51.8613 1.1992 -179.9912 -178.4297 61.8068 -55.7104 -60.4177 179.8188 62.3016 61.635 -58.1285 -175.6456 -176.2994 2.5016 65.388 -115.8111 -58.3151 120.4859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32722 LenC2= 5799 LenP2D= 18258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.72D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00153 0.00622 0.00859 0.01149 0.01442 0.02060 0.02466 0.03115 0.03892 0.04867 0.05620 0.05906 0.06145 0.07380 0.07909 0.09206 0.10018 0.11188 0.12118 0.12877 0.13671 0.14484 0.14936 0.15202 0.15516 0.16507 0.17035 0.17372 0.17713 0.18695 0.19634 0.21075 0.21711 0.22630 0.23860 0.24493 0.26434 0.28146 0.31476 0.31980 0.34167 0.34304 0.34407 0.38100 0.40882 0.41657 0.43912 0.45882 0.47429 0.48460 0.49752 0.51070 0.51202 0.51864 0.52841 0.55194 0.63220 0.67440 0.76331 0.93432 2.04399 6.33539 RFO step: Lambda=-3.49642264D-07. 1 2 3 0.00213399 0.00000275 0.00000000 0.00000174 0.00000007 0.00000007 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 3.19684 3.19891 3.23399 3.04214 3.47894 3.23616 3.14217 2.97744 2.81043 2.74532 1.88357 2.60076 2.36944 1.87436 1.88913 1.87701 2.03019 2.93174 2.89330 2.09246 2.07948 2.08571 1.71396 1.84601 2.09617 1.85611 1.94428 1.97760 1.78102 1.64596 1.99115 1.72998 2.07067 2.16586 2.17014 1.89406 2.14262 2.00092 1.99128 1.98809 2.06281 1.85925 1.92119 1.92773 1.96961 1.89286 1.89314 1.95517 1.81442 1.93537 1.87014 1.96102 1.92075 2.18191 1.94135 2.15948 2.14402 0.23035 -2.03357 2.63645 -1.74132 0.42124 -2.13853 2.33424 0.19254 0.88979 2.64015 -1.36543 -1.53550 3.06463 0.66881 0.58468 2.38143 -1.56270 1.77991 -2.48985 -0.42637 2.20034 0.05946 -2.03064 0.03106 -3.07945 2.72948 0.75028 -1.36142 -1.44354 2.86045 0.74875 0.65435 -1.32486 2.84663 3.08249 -0.02848 1.00799 -2.10299 -1.08973 2.08248 0.00004 0.00001 0.00005 -0.00006 0.00000 0.00012 0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00010 -0.00001 -0.00003 0.00003 0.00006 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00008 0.00001 -0.00001 -0.00002 -0.00002 0.00010 0.00000 -0.00021 -0.00001 -0.00005 -0.00002 -0.00003 -0.00010 -0.00012 0.00004 0.00030 -0.00007 -0.00005 0.00018 -0.00009 -0.00004 -0.00009 -0.00001 0.00003 -0.00016 0.00030 -0.00013 0.00003 -0.00001 -0.00004 -0.00001 0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00004 0.00002 -0.00004 0.00011 0.00003 0.00000 0.00011 -0.00012 -0.00001 -0.00006 -0.00013 -0.00008 -0.00002 0.00001 -0.00012 -0.00005 -0.00003 -0.00004 0.00002 0.00005 0.00004 -0.00002 0.00005 -0.00001 -0.00001 -0.00007 0.00006 -0.00011 0.00011 -0.00008 0.00001 -0.00005 -0.00002 -0.00003 0.00009 0.00001 -0.00002 0.00016 -0.00001 -0.00005 0.00003 0.00003 -0.00006 -0.00005 -0.00009 0.00007 -0.00001 -0.00003 0.00004 -0.00016 -0.00008 0.00008 0.00015 -0.00002 0.00033 -0.00021 0.00020 0.00026 -0.00036 -0.00011 -0.00029 0.00006 -0.00014 0.00031 -0.00035 -0.00022 -0.00024 -0.00029 0.00000 0.00012 0.00050 -0.00002 -0.00030 0.00016 -0.00006 0.00004 -0.00007 -0.00013 0.00006 -0.00008 0.00004 0.00005 -0.00086 -0.00093 -0.00068 0.00037 0.00023 0.00036 -0.00142 -0.00143 -0.00168 -0.00069 -0.00044 -0.00061 0.00057 0.00067 0.00087 0.00101 0.00134 0.00099 0.00042 0.00038 0.00043 0.00247 0.00204 0.00234 -0.00028 -0.00070 0.00071 0.00074 0.00079 0.00081 0.00084 0.00089 0.00074 0.00077 0.00082 -0.00104 -0.00145 -0.00100 -0.00140 -0.00109 -0.00150 0.00009 0.00003 0.00012 -0.00007 -0.00025 0.00019 0.00010 0.00005 0.00002 -0.00003 -0.00001 0.00004 -0.00007 0.00002 0.00003 -0.00005 -0.00014 -0.00013 0.00006 0.00006 0.00001 -0.00004 0.00002 0.00006 0.00003 0.00012 -0.00015 -0.00005 -0.00005 0.00010 0.00012 0.00002 -0.00016 0.00000 -0.00026 -0.00009 0.00027 -0.00011 -0.00004 -0.00007 -0.00021 -0.00007 0.00010 0.00004 0.00027 -0.00009 -0.00024 -0.00013 0.00003 0.00001 0.00002 0.00001 0.00006 0.00000 -0.00006 0.00007 0.00006 -0.00008 -0.00009 -0.00030 -0.00020 -0.00027 -0.00053 -0.00062 -0.00048 0.00164 0.00168 0.00180 -0.00188 -0.00198 -0.00187 0.00001 -0.00002 -0.00023 0.00005 0.00002 0.00012 0.00186 0.00151 0.00173 -0.00098 -0.00159 0.00003 0.00005 -0.00005 0.00026 0.00028 0.00019 0.00007 0.00009 -0.00001 -0.00108 -0.00167 -0.00123 -0.00182 -0.00112 -0.00172 0.00015 -0.00008 0.00022 -0.00015 -0.00024 0.00013 0.00008 0.00002 0.00011 -0.00002 -0.00003 0.00020 -0.00008 -0.00003 0.00006 -0.00002 -0.00020 -0.00018 -0.00003 0.00013 0.00000 -0.00007 0.00006 -0.00010 -0.00005 0.00020 0.00000 -0.00007 0.00028 -0.00011 0.00032 0.00028 -0.00052 -0.00011 -0.00054 -0.00003 0.00013 0.00020 -0.00039 -0.00029 -0.00045 -0.00037 0.00009 0.00016 0.00077 -0.00010 -0.00054 0.00003 -0.00003 0.00005 -0.00006 -0.00012 0.00012 -0.00007 -0.00002 0.00012 -0.00080 -0.00101 -0.00077 0.00007 0.00003 0.00009 -0.00195 -0.00205 -0.00216 0.00095 0.00124 0.00119 -0.00131 -0.00131 -0.00100 0.00103 0.00133 0.00076 0.00047 0.00040 0.00055 0.00432 0.00356 0.00407 -0.00126 -0.00228 0.00074 0.00079 0.00074 0.00107 0.00112 0.00107 0.00081 0.00086 0.00081 -0.00212 -0.00313 -0.00222 -0.00323 -0.00221 -0.00321 3.19698 3.19883 3.23421 3.04199 3.47870 3.23629 3.14225 2.97746 2.81055 2.74530 1.88355 2.60096 2.36936 1.87434 1.88919 1.87699 2.02999 2.93156 2.89327 2.09259 2.07948 2.08564 1.71403 1.84590 2.09612 1.85631 1.94428 1.97754 1.78130 1.64585 1.99147 1.73025 2.07015 2.16574 2.16959 1.89403 2.14274 2.00112 1.99089 1.98780 2.06236 1.85888 1.92129 1.92789 1.97038 1.89276 1.89260 1.95520 1.81439 1.93542 1.87008 1.96090 1.92087 2.18184 1.94133 2.15960 2.14322 0.22934 -2.03434 2.63652 -1.74128 0.42133 -2.14048 2.33219 0.19038 0.89074 2.64139 -1.36424 -1.53681 3.06332 0.66782 0.58570 2.38276 -1.56194 1.78038 -2.48945 -0.42581 2.20467 0.06301 -2.02657 0.02979 -3.08173 2.73022 0.75107 -1.36067 -1.44247 2.86156 0.74983 0.65515 -1.32400 2.84744 3.08037 -0.03161 1.00577 -2.10621 -1.09194 2.07926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000074 0.009487 0.002134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.350132e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 2 3 4 4 5 6 7 8 9 10 13 13 13 14 14 3 7 8 11 5 9 10 12 14 13 19 15 15 20 21 22 23 14 15 16 17 18 1.6917 1.6928 1.7114 1.6098 1.841 1.7125 1.6628 1.5756 1.4872 1.4528 0.9967 1.3763 1.2539 0.9919 0.9997 0.9933 1.0743 1.5514 1.5311 1.1073 1.1004 1.1037 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 3 3 7 7 8 5 5 5 9 9 10 1 13 2 1 1 2 2 4 4 4 14 14 15 3 3 3 13 13 17 5 5 6 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 8 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 7 8 11 8 11 11 9 10 12 10 12 12 14 19 15 20 21 22 23 14 15 16 15 16 16 13 17 18 17 18 18 6 13 13 98.2029 105.7685 120.1019 106.3473 111.399 113.3083 102.045 94.3067 114.0845 99.1204 118.6408 124.0944 124.3398 108.5217 122.7629 114.6441 114.0919 113.9092 118.1903 106.5271 110.0763 110.4509 112.8501 108.4529 108.4692 112.0228 103.9586 110.8885 107.151 112.3579 110.0506 125.0144 111.2311 123.7291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 7 8 11 3 8 11 3 7 11 9 10 12 5 10 12 5 9 12 1 1 1 19 19 19 2 2 4 4 4 15 15 15 16 16 16 4 4 14 14 16 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 7 7 7 8 8 8 5 5 5 9 9 9 10 10 10 14 14 14 13 13 13 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 14 14 14 20 20 20 21 21 21 15 15 15 22 22 22 23 23 23 13 17 18 14 15 16 6 13 3 17 18 3 17 18 3 17 18 5 6 5 6 5 122.8434 13.1983 -116.515 151.0577 -99.7701 24.1353 -122.529 133.7421 11.0317 50.9811 151.2696 -78.2331 -87.9774 175.5905 38.3201 33.4994 136.4459 -89.536 101.9813 -142.6577 -24.429 126.0704 3.4065 -116.3469 1.7794 -176.4394 156.3878 42.9879 -78.0034 -82.7085 163.8915 42.9002 37.4912 -75.9087 163.1 176.6139 -1.632 57.7537 -120.4922 -62.4368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74215 1.22747 0.95169 1.02981 1.03365 0.08947 1.83026 1.83458 1.83106 0.16568 0.16373 0.16551 0.56540 0.61976 0.57304 0.29230 0.19744 0.27522 0.74215 1.22748 0.95164 1.02965 1.03509 0.10102 1.83410 1.83007 1.83145 0.16452 0.16552 0.16515 0.60700 0.56675 0.58046 0.17479 0.28761 0.29472 1.13224 0.85950 0.92654 0.94863 1.23934 1.01910 1.22472 0.46590 0.22770 0.45468 1.13228 0.85951 0.94395 0.90643 1.15550 1.02718 1.28385 0.35825 0.27359 0.47106 1.13218 0.85945 0.92816 0.91226 1.22004 1.05282 1.24194 0.43584 0.21767 0.47228 1.13252 0.85913 0.98036 0.84072 1.10147 1.24868 1.03592 0.29718 0.40760 0.27800 1.13215 0.85969 0.92141 0.93595 1.03180 1.20337 1.28007 0.28409 0.49736 0.54073 1.13215 0.85970 0.92063 0.93360 1.25334 1.22234 1.04147 0.53394 0.48351 0.31231 1.13215 0.85969 0.92373 0.93799 1.28963 1.21262 1.01085 0.53129 0.49899 0.27999 1.13218 0.85966 0.92832 0.93350 1.29941 1.14629 1.05953 0.53315 0.44406 0.31810 1.13259 0.85910 0.96256 0.98023 1.19863 1.01565 1.16301 0.48180 0.33759 0.45137 1.13258 0.85911 0.95997 0.98568 1.00294 1.19212 1.18564 0.31680 0.46846 0.47381 1.17431 0.81400 0.74498 0.56102 0.89914 0.76037 0.94223 0.10094 0.03547 0.13310 1.17430 0.81416 0.74922 0.60719 0.92611 0.72957 0.97489 0.10791 0.00993 0.19057 1.17459 0.81390 0.81270 0.20277 0.86580 0.79869 0.79985 0.09332 0.09029 0.12178 0.51497 0.23457 0.51510 0.21456 0.51315 0.22562 0.49253 0.13838 0.46480 0.12279 0.46356 0.12108 0.45926 0.11033 0.46178 0.11244 -4.0389 -1.9847 -0.9906 4.6079 -101.6234 -108.4877 -87.5137 -3.5920 14.6624 -9.4545 -2.4152 -9.2794 11.6946 -3.5920 14.6624 -9.4545 -151.8520 -78.0337 -9.8242 32.7166 -1.2940 -44.9448 13.4309 9.0397 24.2053 26.1970 -2782.8069 -1641.9644 -301.7135 -155.7255 104.0456 -42.7406 -39.5741 18.8700 -0.6159 -748.4053 -456.8382 -279.5745 -61.6662 91.1881 7.7497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.973622 AuxInfo=1/0/N:14,13,15,4,6,7,8,11,9,10,12,3,5,1,2/E:(6,7)(9,10)/CRV:3.3,5.1,8.1,11.1,14.4,15.4/rA:23P4P4OOOO1OOOOO1O1CCC3HHHHHHHH/rB:;s1;;s2;;s1;s1;s2;s2;s1;s2;s4;s3s13;s5s6s13;s13;s14;s14;s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.084843 0.000000 1.691693 4.609195 0.000000 5.038757 5.275098 3.704267 0.000000 3.065812 1.840975 3.010309 3.659760 0.000000 4.995441 3.135837 4.462480 2.745110 2.333780 0.000000 1.692791 5.735278 2.558229 6.161841 4.742785 6.559865 0.000000 1.711352 3.817605 2.713675 5.067822 3.163111 4.604279 2.724888 0.000000 4.683310 1.712500 5.218313 5.419902 2.763629 3.077469 6.234067 3.759223 0.000000 3.278254 1.662765 4.368198 6.132864 2.571718 4.462776 4.728719 3.109344 2.569076 0.000000 1.609831 3.574656 2.860962 5.903349 3.058790 5.347634 2.728675 2.774970 4.620544 2.488047 0.000000 5.401547 1.575593 5.764861 5.981509 2.870379 3.685409 7.048046 5.358236 2.828734 2.860844 4.634544 0.000000 3.740813 4.172632 2.519728 1.452763 2.400919 2.459319 5.011853 3.991289 4.607957 4.851170 4.473029 4.989388 0.000000 2.812844 4.656207 1.487217 2.408250 2.942687 3.556928 3.772504 3.042455 4.923007 4.846332 4.014612 5.802898 1.551408 0.000000 3.872291 2.832942 3.272206 2.445763 1.376265 1.253853 5.433082 3.779765 3.219587 3.847269 4.254838 3.626874 1.531069 2.568231 0.000000 3.910645 4.460677 2.599131 2.112039 2.677198 3.147923 5.117474 4.573063 5.242553 5.084050 4.395509 5.056547 1.107281 2.172653 2.155083 0.000000 3.576460 5.741080 2.052381 2.478546 3.990978 4.353702 4.150418 3.908027 5.981522 5.922008 4.864304 6.831925 2.150499 1.100414 3.471320 2.574468 0.000000 2.903275 4.553857 2.144881 2.841930 3.102557 3.506763 3.851477 2.489520 4.450787 4.691631 4.226847 5.865690 2.219850 1.103710 2.739696 3.096327 1.806072 0.000000 5.554496 5.084087 4.413161 0.996744 3.708297 2.165064 6.813296 5.365919 5.053163 6.150066 6.314441 5.684580 2.005989 3.106105 2.348326 2.736700 3.356790 3.295640 0.000000 2.291199 6.071673 3.430772 7.076258 5.309397 7.281204 0.991871 3.272606 6.639400 4.851222 2.801662 7.336687 5.863391 4.707675 6.158167 5.907252 5.127858 4.767148 7.699102 0.000000 2.307553 3.131110 3.425369 5.424387 2.961187 4.419785 3.501405 0.999684 2.958720 2.356722 2.822726 4.694901 4.322996 3.681371 3.743283 4.911295 4.655872 3.115291 5.565708 3.877440 0.000000 5.466490 2.301741 5.777092 5.323176 3.193260 2.757759 7.042093 4.538686 0.993270 3.485743 5.475064 3.000814 4.737354 5.265131 3.284517 5.418657 6.268085 4.798627 4.787895 7.514900 3.825371 0.000000 2.547864 2.367853 3.725247 6.032067 2.587838 4.800446 3.929069 2.915727 3.469621 1.074330 1.451270 3.450049 4.643641 4.493568 3.936698 4.715816 5.505938 4.512927 6.217811 4.006311 2.460718 4.358933 0.000000 0.5688014 0.4324489 0.2836901 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= 173 173 173 173 173 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32722 LenC2= 5810 LenP2D= 18383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.87D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1551.80612444432 -1552.03053851567 -0.224414071353 -1552.08892086073 -0.058382345060 -1551.07348773595 1.015433124786 -1552.58938030908 -1.515892573136 -1552.62887254182 -0.039492232733 -1552.63970670694 -0.010834165123 -1552.64045148082 -0.000744773878 -1552.64057384093 -0.000122360108 -1552.64058677720 -0.000012936277 -1552.64058973659 -0.000002959390 -1552.64058687239 0.000002864208 -1552.64059041437 -0.000003541988 -1552.64059039891 0.000000015466 -1552.64059043124 -0.000000032330 -1552.64059043315 -0.000000001909 -1552.64059043336 -0.000000000209 -1552.64059043337 -0.000000000011 -1552.64059043 18 1.549053780617e+03 -6.627305147221e+03 2.048360892052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854199. IVT= 120516 IEndB= 120516 NGot= 4160749568 MDV= 4021959522 LenX= 4021959522 LenY= 4021925957 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58901050e+00 -7.80841626e-01 -3.89737283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 15 8 8 8 8 8 8 8 8 8 8 6 6 6 1 1 1 1 1 1 1 1 0.006300877 0.010115510 0.009907731 0.017929841 0.032998559 -0.014914417 0.013962071 -0.006892215 0.022620912 -0.020898821 -0.016478074 -0.008944946 -0.046151723 -0.027072799 0.033807428 0.020960827 -0.006461619 -0.024682681 -0.050178623 -0.034375190 -0.001460857 0.023301239 -0.009047527 -0.055148484 -0.021111676 0.019625640 -0.041295435 -0.023900146 0.033129112 0.012802742 -0.003440284 0.075412524 0.034079198 0.083171528 -0.024238390 0.018025114 0.007051336 0.002414059 0.002240713 -0.005530168 -0.029331590 -0.005060022 -0.017041937 -0.009700279 0.012598119 -0.001922793 0.009581967 0.010834916 -0.001032501 -0.006561321 0.004032818 0.003267990 -0.002450123 -0.007886881 0.012440948 -0.011364104 -0.000818374 -0.005300294 -0.000747467 0.002179639 0.004655802 0.002352617 -0.003588121 0.003159586 -0.002039394 -0.001766137 0.000306921 0.001130104 0.002437025 0.083171528 0.023217214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1552.73806813429 -1552.73808304920 -0.000014914914 -1552.73808224110 0.000000808106 -1552.73808328701 -0.000001045911 -1552.73808332821 -0.000000041208 -1552.73808335885 -0.000000030633 -1552.73808336113 -0.000000002287 -1552.73808336141 -0.000000000274 -1552.73808336143 -0.000000000025 -1552.73808336141 0.000000000020 -1552.73808336 10 1.547001240122e+03 -6.616474877551e+03 2.043551352904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854199. IVT= 120516 IEndB= 120516 NGot= 4160749568 MDV= 4021959522 LenX= 4021959522 LenY= 4021925957 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.585615 -76.561285 -18.854546 -18.844079 -18.842790 -18.841786 -18.834596 -18.818268 -18.812891 -18.805753 -18.794666 -18.790363 -10.083299 -10.008195 -10.002439 -6.552776 -6.529467 -4.769552 -4.768932 -4.768708 -4.746173 -4.745417 -4.745387 -1.060935 -1.043378 -1.013573 -0.989316 -0.985083 -0.978749 -0.966754 -0.961378 -0.937033 -0.921556 -0.745434 -0.675061 -0.642955 -0.611175 -0.574220 -0.545796 -0.524776 -0.523806 -0.518432 -0.481880 -0.465635 -0.458966 -0.451433 -0.431376 -0.427436 -0.408880 -0.408055 -0.388586 -0.383937 -0.372595 -0.359071 -0.349559 -0.337970 -0.334742 -0.330154 -0.322468 -0.319498 -0.315956 -0.309834 -0.300269 -0.296414 -0.285005 -0.281039 -0.279551 -0.256291 -0.111716 -0.099337 -0.095337 -0.038718 -0.034217 -0.021409 -0.009463 0.010385 0.023108 0.033344 0.048093 0.070922 0.073816 0.083036 0.089324 0.103662 0.117841 0.131575 0.152226 0.169735 0.191650 0.204115 0.250747 0.257110 0.270745 0.291012 0.308861 0.320779 0.327356 0.354462 0.354881 0.368958 0.381060 0.391469 0.406283 0.421674 0.431402 0.439413 0.463577 0.504625 0.532487 0.537481 0.562810 0.579516 0.581587 0.586763 0.588065 0.607748 0.621757 0.630922 0.644980 0.664166 0.676804 0.683174 0.705818 0.726323 0.731752 0.739855 0.760974 0.767000 0.789848 0.800857 0.811797 0.823175 0.858152 0.861751 0.885663 0.890073 0.916975 0.940899 0.946728 0.969567 0.983108 0.987187 1.007787 1.036576 1.060307 1.107252 1.128622 1.153514 1.215993 1.322705 1.342108 1.402598 1.467264 1.515416 1.563399 1.597560 1.668991 1.698435 1.785242 4.532898 4.563130 4.602561 4.612651 4.634462 4.674731 6.088620 6.128237 22.313829 22.481123 22.560624 41.344689 41.356790 41.371315 41.406858 41.431190 41.439506 41.464722 41.489929 41.501734 41.534977 166.424334 166.468684 106.134171 106.133745 29.115779 29.117141 29.117058 29.117377 29.117403 29.117223 29.116728 29.117995 29.118216 29.118258 15.956901 15.958076 15.958913 15.612293 15.610790 14.679092 14.676067 14.679948 14.680451 14.674314 14.676692 2.465796 2.510853 2.584927 2.737697 2.705526 2.743565 2.661093 2.777591 2.878323 2.899032 1.842179 2.089098 2.303685 2.070977 1.981366 1.980576 1.574815 1.912958 1.980623 2.173558 2.382087 1.712590 2.079416 1.833612 2.045038 2.034924 1.921014 2.275534 2.225889 2.355013 2.314428 2.194054 2.188163 2.329034 2.350552 2.296072 2.421082 2.364511 2.430577 2.443368 2.433019 2.400301 2.345411 2.369225 2.276838 3.390811 2.342001 3.592528 2.774057 2.672426 2.645174 2.694148 2.310477 2.131669 1.913233 2.049918 2.176500 2.264114 1.726200 2.187281 2.424408 1.724350 1.956326 1.546270 2.310313 2.546507 2.059683 1.604331 2.060958 1.526445 2.408469 2.367374 2.264691 1.848786 2.149151 2.376969 2.272669 2.337209 2.382420 2.349796 2.388174 2.478169 3.012857 2.806309 2.611633 2.507893 2.452395 2.551384 2.675280 2.616049 2.439701 2.499579 2.533292 2.454018 2.353488 2.607081 2.556323 2.581614 2.665684 2.739142 2.655803 2.671246 2.850998 2.789125 2.877040 3.007153 2.687132 2.723324 2.988514 2.650306 2.953161 2.783942 2.890001 2.835558 2.802297 2.832254 2.727556 2.978777 3.167950 2.972516 3.057246 3.186892 2.824858 2.907278 3.056967 3.403257 4.793692 4.788714 4.740555 4.886336 4.811449 4.910988 5.072003 4.990095 5.254356 5.391737 11.460456 11.457566 11.477299 11.501698 11.500267 11.528474 25.375372 25.382917 57.409331 57.399867 57.379105 105.858373 105.856311 105.854249 105.851494 105.851086 105.850981 105.847994 105.845219 105.844801 105.841811 431.334967 431.357779 1.547001240122D+03 PT4890.800S 2017-04-13T03:41:33.000+02:00 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 23 P P O O O O O O O O O O C C C H H H H H H H H 1.411781 1.410837 -0.498345 -0.411609 -0.472650 -0.181575 -0.686614 -0.692993 -0.676936 -0.654209 -0.582529 -0.577117 -0.165554 -0.283852 0.226303 0.250459 0.270340 0.261231 0.369092 0.412404 0.415357 0.430406 0.425774 0.00000 -18.84179 -18.83460 -18.81827 -18.81289 -18.80575 -18.79467 -18.79036 -10.08330 -10.00820 -10.00244 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0.74223 1.22736 0.95327 1.02844 1.05036 0.18609 1.82922 1.83054 1.82844 0.16567 0.16490 0.16594 0.54943 0.56862 0.53981 0.22569 0.23725 0.23513 0.74227 1.22729 0.95418 1.02759 1.04747 0.22656 1.83125 1.82757 1.82908 0.16467 0.16631 0.16566 0.57623 0.52525 0.54808 0.21040 0.32617 0.22802 1.13239 0.85941 0.93855 0.94348 1.25795 0.95602 1.19865 0.47859 0.26465 0.46263 1.13234 0.85948 0.94523 0.91555 1.12694 1.03136 1.28331 0.35471 0.33795 0.46355 1.13245 0.85928 0.94396 0.92891 1.18430 0.99722 1.22503 0.49198 0.24786 0.49434 1.13255 0.85914 0.97714 0.85987 1.07638 1.26438 1.03006 0.26717 0.43790 0.34536 1.13237 0.85947 0.94300 0.95241 1.02139 1.11146 1.30816 0.37607 0.37692 0.55644 1.13235 0.85951 0.93664 0.96267 1.15616 1.23350 1.05062 0.42560 0.49704 0.41407 1.13239 0.85946 0.94168 0.95468 1.17514 1.22146 1.03592 0.43094 0.49540 0.40472 1.13234 0.85950 0.93299 0.96399 1.06313 1.16811 1.21230 0.38508 0.49010 0.51486 1.13259 0.85921 0.95066 1.00016 1.15465 1.06118 1.14116 0.47072 0.41486 0.47933 1.13279 0.85894 0.97759 0.99903 1.01531 1.17649 1.10300 0.37138 0.47363 0.42658 1.17440 0.81405 0.74802 0.55279 0.87273 0.73556 0.96025 0.02837 0.02494 0.18570 1.17449 0.81411 0.75724 0.63007 0.86473 0.78773 0.90976 0.10150 0.11259 0.15272 1.17467 0.81396 0.81241 0.23576 0.86923 0.81364 0.74691 0.08578 0.06491 0.13794 0.50620 0.22378 0.50756 0.20926 0.50761 0.23565 0.47020 0.15349 0.46363 0.12489 0.45011 0.11835 0.46106 0.12254 0.40686 0.15211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P P O O O O O O O O O O C C C H H H H H H H H 1.471615 1.375955 -0.492319 -0.450414 -0.505332 -0.249949 -0.637690 -0.668163 -0.651780 -0.722402 -0.664514 -0.534728 -0.096817 -0.304955 0.244788 0.270025 0.283178 0.256745 0.376313 0.411477 0.431539 0.416397 0.441030 0.00000 -1.00573442e+00 -2.63340764e-01 -8.23971441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5563 -0.6693 -2.0943 3.3718 -103.9089 -108.0277 -105.2828 -13.3941 -6.7091 -1.1186 1.8309 -2.2879 0.4570 -13.3941 -6.7091 -1.1186 -16.7259 -32.4186 -16.0257 -25.9553 4.9995 -29.0313 19.4126 -26.8831 -13.8355 -7.3307 -2392.6258 -2007.2105 -417.3507 -235.4349 -71.4927 -129.9849 67.2964 51.4663 25.6922 -608.1721 -475.6238 -387.8924 0.3335 22.8148 -12.5386 0 -1552.7380834 4.978E-9 4.629E-5 1.361234,-1.7009892,0.3397551,-9.9581626,-4.9880474,-0.8316173 C01 [X(C3H8O10P2)] -1.0057344 -0.2633408 -0.8239714 @ -0.000015736 0.000069556 -0.000029034 0.000008351 -0.000075308 0.000214403 -0.000048706 -0.000050738 0.000077566 -0.000007297 0.000010238 0.000027280 0.000043584 0.000040157 -0.000070223 0.000000255 0.000015288 0.000027043 -0.000010220 -0.000001234 0.000062111 -0.000032695 -0.000099961 -0.000041378 0.000029329 -0.000025959 -0.000127225 -0.000022183 0.000067081 -0.000028776 -0.000048767 -0.000054124 -0.000011021 0.000001466 0.000021981 -0.000027837 0.000007636 -0.000018711 -0.000071531 0.000021491 0.000004915 -0.000024329 -0.000019577 -0.000011651 0.000000595 0.000000207 0.000001708 0.000009223 0.000010911 -0.000004107 0.000023992 0.000003957 0.000005103 0.000021093 0.000005194 0.000001852 -0.000002517 0.000001177 0.000007534 -0.000030035 0.000052046 0.000094005 -0.000002581 -0.000007647 0.000005638 0.000010721 0.000027222 -0.000003264 -0.000007541 257.973622 AuxInfo=1/0/N:14,13,15,4,6,7,8,11,9,10,12,3,5,1,2/E:(6,7)(9,10)/CRV:3.3,5.1,8.1,11.1,14.4,15.4/rA:23P4P4OOOO1OOOOO1O1CCC3HHHHHHHH/rB:;s1;;s2;;s1;s1;s2;s2;s1;s2;s4;s3s13;s5s6s13;s13;s14;s14;s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000000683 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C3H8O10P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.973622 0 1 AuxInfo=1/0/N:14,13,15,4,6,7,8,11,9,10,12,3,5,1,2/E:(6,7)(9,10)/CRV:3.3,5.1,8.1,11.1,14.4,15.4/rA:23P4P4OOOO1OOOOO1O1CCC3HHHHHHHH/rB:;s1;;s2;;s1;s1;s2;s2;s1;s2;s4;s3s13;s5s6s13;s13;s14;s14;s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14001.inp" -scrdir="/scratch/" chk=000000683-Freq.chk nprocshared=8 mem=31GB #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 000000683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 31 16 16 16 16 16 16 16 16 16 16 12 12 12 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000075 0.141837 0.035951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.317699e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.1842371860 182 416 182 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.973622 AuxInfo=1/0/N:14,13,15,4,6,7,8,11,9,10,12,3,5,1,2/E:(6,7)(9,10)/CRV:3.3,5.1,8.1,11.1,14.4,15.4/rA:23P4P4OOOO1OOOOO1O1CCC3HHHHHHHH/rB:;s1;;s2;;s1;s1;s2;s2;s1;s2;s4;s3s13;s5s6s13;s13;s14;s14;s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.084843 0.000000 1.691692 4.609195 0.000000 5.038756 5.275099 3.704266 0.000000 3.065812 1.840976 3.010309 3.659760 0.000000 4.995440 3.135838 4.462479 2.745110 2.333780 0.000000 1.692790 5.735278 2.558229 6.161840 4.742785 6.559865 0.000000 1.711352 3.817604 2.713674 5.067822 3.163111 4.604278 2.724888 0.000000 4.683310 1.712500 5.218313 5.419902 2.763630 3.077469 6.234067 3.759222 0.000000 3.278254 1.662765 4.368198 6.132864 2.571718 4.462775 4.728719 3.109344 2.569075 0.000000 1.609831 3.574657 2.860962 5.903349 3.058790 5.347634 2.728674 2.774969 4.620544 2.488047 0.000000 5.401548 1.575593 5.764861 5.981509 2.870379 3.685409 7.048046 5.358236 2.828735 2.860844 4.634545 0.000000 3.740812 4.172632 2.519727 1.452763 2.400919 2.459319 5.011853 3.991289 4.607957 4.851169 4.473028 4.989387 0.000000 2.812844 4.656208 1.487217 2.408250 2.942688 3.556927 3.772504 3.042455 4.923007 4.846333 4.014612 5.802899 1.551408 0.000000 3.872290 2.832942 3.272205 2.445763 1.376265 1.253854 5.433081 3.779764 3.219588 3.847268 4.254837 3.626875 1.531069 2.568231 0.000000 3.910645 4.460676 2.599131 2.112039 2.677198 3.147922 5.117474 4.573062 5.242552 5.084049 4.395509 5.056546 1.107280 2.172653 2.155082 0.000000 3.576460 5.741081 2.052381 2.478545 3.990979 4.353702 4.150418 3.908027 5.981522 5.922009 4.864304 6.831926 2.150500 1.100414 3.471320 2.574469 0.000000 2.903275 4.553857 2.144881 2.841930 3.102558 3.506763 3.851477 2.489520 4.450787 4.691631 4.226847 5.865690 2.219850 1.103710 2.739696 3.096328 1.806072 0.000000 5.554497 5.084088 4.413161 0.996744 3.708298 2.165064 6.813296 5.365919 5.053163 6.150067 6.314441 5.684580 2.005989 3.106105 2.348327 2.736700 3.356791 3.295640 0.000000 2.291199 6.071673 3.430773 7.076258 5.309398 7.281204 0.991871 3.272606 6.639400 4.851222 2.801661 7.336688 5.863391 4.707676 6.158167 5.907253 5.127858 4.767148 7.699102 0.000000 2.307554 3.131110 3.425369 5.424386 2.961188 4.419785 3.501404 0.999684 2.958720 2.356722 2.822726 4.694901 4.322995 3.681371 3.743282 4.911294 4.655872 3.115290 5.565708 3.877440 0.000000 5.466490 2.301741 5.777092 5.323175 3.193260 2.757758 7.042093 4.538685 0.993270 3.485743 5.475064 3.000814 4.737354 5.265131 3.284517 5.418656 6.268086 4.798628 4.787895 7.514900 3.825372 0.000000 2.547865 2.367853 3.725247 6.032066 2.587838 4.800446 3.929069 2.915727 3.469621 1.074330 1.451270 3.450049 4.643640 4.493569 3.936697 4.715815 5.505938 4.512927 6.217811 4.006311 2.460718 4.358932 0.000000 C3H8O10P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.973622 AuxInfo=1/0/N:14,13,15,4,6,7,8,11,9,10,12,3,5,1,2/E:(6,7)(9,10)/CRV:3.3,5.1,8.1,11.1,14.4,15.4/rA:23P4P4OOOO1OOOOO1O1CCC3HHHHHHHH/rB:;s1;;s2;;s1;s1;s2;s2;s1;s2;s4;s3s13;s5s6s13;s13;s14;s14;s4;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5688015 0.4324489 0.2836901 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= 6555 NPrTT= 32722 LenC2= 5810 LenP2D= 18383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.87D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1551.91969568598 -1552.11169732019 -0.192001634214 -1551.90950898552 0.202188334665 -1551.05627053613 0.853238449390 -1551.05612227013 0.000148266006 -1542.43541076822 8.620711501912 -1551.47270404694 -9.037293278723 -1552.00502034704 -0.532316300099 -1552.62359344583 -0.618573098789 -1552.63879915294 -0.015205707110 -1552.73053245246 -0.091733299523 -1552.73663801040 -0.006105557940 -1552.73794114932 -0.001303138924 -1552.73804248456 -0.000101335232 -1552.73806307916 -0.000020594607 -1552.73806585765 -0.000002778492 -1552.73806599918 -0.000000141526 -1552.73806603344 -0.000000034262 -1552.73806603584 -0.000000002401 -1552.73806603652 -0.000000000676 -1552.73806603673 -0.000000000207 -1552.73806603676 -0.000000000038 -1552.73806603676 0.000000000008 -1552.73806604 23 1.547001353855e+03 -6.616475331571e+03 2.043551674493e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854495. IVT= 120812 IEndB= 120812 NGot= 4160749568 MDV= 4021959226 LenX= 4021959226 LenY= 4021925661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740770. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 1.80D+02 3.37D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 1.09D+02 2.31D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 3.25D-01 8.10D-02. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.71D-04 1.19D-03. 61 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 4.20D-08 2.27D-05. 13 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 5.23D-12 2.81D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.48D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.364 0.157 124.081 1.193 6.326 84.264 229.526 0.562 216.452 -1.688 23.156 180.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT866.400S 2017-04-13T03:43:32.000+02:00 -76.58561 -76.56128 -18.85454 -18.84408 -18.84280 -18.84178 -18.83458 -18.81826 -18.81289 -18.80575 -18.79466 -18.79037 -10.08329 -10.00819 -10.00244 -6.55277 -6.52946 -4.76955 -4.76893 -4.76870 -4.74617 -4.74541 -4.74538 -1.06093 -1.04338 -1.01357 -0.98932 -0.98508 -0.97875 -0.96675 -0.96138 -0.93703 -0.92156 -0.74544 -0.67506 -0.64295 -0.61117 -0.57422 -0.54580 -0.52477 -0.52381 -0.51843 -0.48188 -0.46563 -0.45896 -0.45143 -0.43138 -0.42743 -0.40888 -0.40806 -0.38858 -0.38394 -0.37259 -0.35907 -0.34956 -0.33797 -0.33474 -0.33015 -0.32246 -0.31950 -0.31595 -0.30983 -0.30027 -0.29641 -0.28500 -0.28103 -0.27955 -0.25629 -0.11172 -0.09934 -0.09534 -0.03872 -0.03421 -0.02143 -0.00946 0.01040 0.02311 0.03335 0.04809 0.07093 0.07383 0.08303 0.08933 0.10366 0.11784 0.13158 0.15224 0.16974 0.19165 0.20414 0.25079 0.25712 0.27079 0.29105 0.30889 0.32082 0.32743 0.35449 0.35489 0.36900 0.38107 0.39150 0.40636 0.42170 0.43142 0.43943 0.46358 0.50462 0.53248 0.53747 0.56283 0.57952 0.58158 0.58676 0.58808 0.60775 0.62176 0.63093 0.64498 0.66416 0.67681 0.68317 0.70583 0.72633 0.73177 0.73987 0.76099 0.76701 0.78983 0.80087 0.81181 0.82317 0.85814 0.86177 0.88566 0.89008 0.91697 0.94090 0.94672 0.96958 0.98311 0.98719 1.00780 1.03659 1.06030 1.10725 1.12864 1.15352 1.21600 1.32271 1.34211 1.40260 1.46731 1.51541 1.56340 1.59757 1.66899 1.69846 1.78526 4.53292 4.56316 4.60257 4.61266 4.63445 4.67474 6.08863 6.12824 22.31383 22.48112 22.56062 41.34469 41.35680 41.37131 41.40686 41.43119 41.43951 41.46472 41.48993 41.50174 41.53498 166.42434 166.46869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P P O O O O O O O O O O C C C H H H H H H H H 1.471494 1.376014 -0.492311 -0.450440 -0.505386 -0.250008 -0.637697 -0.668132 -0.651834 -0.722445 -0.664485 -0.534719 -0.096715 -0.304920 0.244972 0.269986 0.283175 0.256720 0.376304 0.411485 0.431541 0.416387 0.441014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P P O O O O O O O O O O C C C 1.471494 1.376014 -0.492311 -0.074136 -0.505386 -0.250008 -0.226212 -0.236591 -0.235448 -0.281431 -0.664485 -0.534719 0.173270 0.234975 0.244972 0.00000 -9.46920632e-01 2.00832863e-01 9.07232618e-01 1.29363843e+02 1.56548710e-01 1.24080564e+02 1.19252597e+00 6.32608357e+00 8.42635372e+01 -7.2218 -2.1912 -0.0022 -0.0009 -0.0006 8.9359 21.5003 44.4978 50.3015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9204 44.2903 50.2352 77.8436 86.2787 102.4657 128.3543 163.8181 186.5271 197.5902 216.1086 244.6100 252.6712 277.1953 281.2314 308.2099 311.4107 319.3795 335.6097 341.1197 355.4733 357.3847 375.6301 400.3493 443.6355 455.4886 492.4353 591.1793 620.9437 647.8861 702.8654 708.9788 747.3205 777.5696 813.6216 838.5244 945.4263 952.9181 988.8570 1011.5679 1040.5814 1047.3449 1056.4863 1063.8005 1108.8327 1163.0122 1178.3133 1201.8934 1247.4429 1272.3800 1283.1635 1360.0244 1372.7848 1459.2862 1616.6581 2249.0482 3010.3693 3045.8038 3130.5592 3457.4082 3477.3810 3575.0955 3587.1641 9.7655 8.0870 6.3648 10.2192 6.1510 7.4794 8.9640 5.3278 6.4114 6.6738 5.2541 4.4464 4.7687 2.1313 3.5491 4.1094 5.6288 3.2543 2.4867 3.5641 2.5003 2.5535 5.1190 4.7420 6.5744 2.4836 1.5355 10.4199 6.8644 8.6380 12.8457 4.7817 8.5972 6.9494 7.3289 4.7755 6.8568 7.0268 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