Gaussian 09 GINC-KIMIK2076 CBGUSER 000066173 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.1179 0 1 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,6.1/rA:15SO1CCCCC3HHHHHHHH/rB:;;;s1s3;s1s4;s2s3s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18932.inp" -scrdir="/scratch/" chk=000066173.chk nprocshared=4 mem=3GB #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 000066173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 5 6 7 5 7 8 9 6 7 10 11 12 13 14 15 1.8183 1.8181 1.2305 1.5194 1.5137 1.096 1.0961 1.5196 1.5136 1.096 1.096 1.0953 1.0944 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 7 7 8 6 6 6 7 7 10 1 1 1 3 3 12 1 1 1 4 4 14 2 2 3 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 7 8 9 8 9 9 7 10 11 10 11 11 3 12 13 12 13 13 4 14 15 14 15 15 3 4 4 98.1079 111.862 109.216 111.6442 108.2607 108.4426 107.2543 111.8638 111.6381 109.2151 108.4409 108.2649 107.2572 111.5423 108.4029 108.3263 110.8472 109.9479 107.6544 111.5622 108.3296 108.3975 109.9365 110.8501 107.644 121.5002 121.5096 116.8537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 12 13 4 14 15 1 12 13 1 12 13 1 12 13 2 4 2 4 2 4 1 14 15 1 14 15 1 14 15 2 3 2 3 2 3 56.9402 -65.3742 178.0808 -56.9221 -178.0632 65.4052 -59.5912 61.3067 -179.7828 -179.4187 -58.5207 60.3898 62.1404 -176.9617 -58.0511 -126.8196 57.3675 -6.4332 177.7539 109.6252 -66.1877 59.5501 179.7512 -61.3565 -62.1762 58.0249 176.9171 179.3834 -60.4155 58.4768 126.8506 -57.3369 -109.6018 66.2107 6.4614 -177.7261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 15 15 15 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= 1953 NPrTT= 9486 LenC2= 1914 LenP2D= 6994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.60D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00746 0.00751 0.00943 0.02342 0.02990 0.04195 0.04667 0.04882 0.05394 0.05475 0.06191 0.06225 0.09337 0.09415 0.09444 0.09573 0.10652 0.11309 0.11555 0.13254 0.16243 0.18179 0.19626 0.23379 0.24094 0.24998 0.29179 0.30292 0.30473 0.31155 0.34122 0.34127 0.34140 0.34164 0.34206 0.34267 0.34307 0.34691 0.87015 RFO step: Lambda=-1.15419758D-06. 1 2 3 0.00118027 0.00000108 0.00000000 0.00000763 0.00000758 0.00000758 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.57015 3.57013 2.38225 2.92722 2.89495 2.08869 2.09469 2.92722 2.89496 2.09470 2.08870 2.08660 2.08319 2.08319 2.08660 1.67037 1.97525 1.92364 1.89298 1.88591 1.89236 1.89191 1.97528 1.89299 1.92363 1.89234 1.88591 1.89190 1.95687 1.89223 1.84209 1.93979 1.93381 1.89543 1.95688 1.84209 1.89224 1.93380 1.93977 1.89543 2.11797 2.11797 2.04720 0.99427 -1.15374 3.10132 -0.99424 -3.10128 1.15377 -1.03815 1.08280 -3.09126 3.13103 -1.03121 1.07792 1.06240 -3.09984 -0.99071 -2.19693 0.95476 -0.06174 3.08995 1.98535 -1.14614 1.03808 3.09119 -1.08288 -1.06247 0.99064 3.09975 -3.13108 -1.07798 1.03114 2.19696 -0.95473 -1.98530 1.14619 0.06177 -3.08992 0.00001 0.00001 -0.00052 -0.00020 -0.00011 -0.00001 -0.00019 -0.00020 -0.00011 -0.00019 -0.00001 -0.00015 -0.00013 -0.00012 -0.00015 -0.00010 -0.00004 0.00005 -0.00001 -0.00004 0.00009 -0.00005 -0.00004 -0.00001 0.00005 0.00009 -0.00004 -0.00005 0.00005 -0.00005 -0.00005 0.00001 0.00005 -0.00001 0.00005 -0.00005 -0.00006 0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00005 0.00001 -0.00005 0.00001 -0.00003 -0.00006 -0.00004 0.00001 -0.00002 0.00000 0.00005 0.00002 0.00004 0.00001 0.00004 0.00002 0.00005 -0.00001 0.00002 0.00004 0.00004 0.00006 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 -0.00005 -0.00071 -0.00071 -0.00049 -0.00030 -0.00062 -0.00025 -0.00043 -0.00029 -0.00062 -0.00044 -0.00025 -0.00038 -0.00035 -0.00035 -0.00038 -0.00015 -0.00014 0.00023 0.00049 -0.00045 0.00018 -0.00033 -0.00015 0.00049 0.00024 0.00018 -0.00045 -0.00033 0.00013 -0.00035 -0.00010 0.00015 0.00025 -0.00011 0.00013 -0.00009 -0.00035 0.00025 0.00016 -0.00011 0.00017 0.00017 -0.00023 -0.00012 -0.00015 0.00019 0.00011 -0.00020 0.00015 -0.00029 -0.00054 -0.00041 0.00022 -0.00003 0.00009 0.00019 -0.00006 0.00007 0.00085 0.00056 0.00073 0.00045 0.00019 -0.00009 0.00029 0.00041 0.00054 -0.00019 -0.00006 0.00006 -0.00021 -0.00009 0.00004 -0.00085 -0.00056 -0.00020 0.00009 -0.00073 -0.00045 0.00096 0.00097 -0.00018 -0.00055 0.00007 0.00020 -0.00021 -0.00055 0.00007 -0.00021 0.00020 -0.00014 -0.00007 -0.00007 -0.00014 -0.00017 -0.00055 0.00012 -0.00037 0.00015 0.00106 -0.00040 -0.00056 -0.00038 0.00013 0.00106 0.00015 -0.00039 -0.00021 -0.00040 0.00000 -0.00010 0.00057 0.00014 -0.00022 0.00000 -0.00040 0.00057 -0.00009 0.00014 0.00004 0.00004 -0.00008 0.00009 0.00063 0.00066 -0.00010 -0.00068 -0.00065 -0.00075 -0.00148 -0.00098 -0.00065 -0.00139 -0.00089 -0.00002 -0.00075 -0.00025 0.00214 0.00183 0.00205 0.00173 0.00223 0.00191 0.00078 0.00101 0.00152 0.00006 0.00029 0.00079 0.00068 0.00092 0.00142 -0.00216 -0.00184 -0.00225 -0.00194 -0.00206 -0.00175 0.00024 0.00026 -0.00067 -0.00085 -0.00055 -0.00005 -0.00064 -0.00084 -0.00055 -0.00065 -0.00005 -0.00052 -0.00042 -0.00041 -0.00052 -0.00033 -0.00069 0.00036 0.00012 -0.00029 0.00124 -0.00073 -0.00071 0.00011 0.00037 0.00125 -0.00029 -0.00073 -0.00009 -0.00074 -0.00010 0.00005 0.00082 0.00003 -0.00010 -0.00010 -0.00075 0.00082 0.00007 0.00002 0.00017 0.00018 -0.00034 -0.00003 0.00048 0.00085 0.00001 -0.00087 -0.00049 -0.00104 -0.00202 -0.00139 -0.00044 -0.00142 -0.00080 0.00017 -0.00081 -0.00019 0.00299 0.00239 0.00278 0.00218 0.00242 0.00182 0.00107 0.00143 0.00206 -0.00013 0.00023 0.00086 0.00047 0.00083 0.00146 -0.00300 -0.00240 -0.00245 -0.00185 -0.00280 -0.00220 3.57040 3.57039 2.38158 2.92638 2.89441 2.08865 2.09405 2.92638 2.89441 2.09405 2.08865 2.08608 2.08278 2.08278 2.08608 1.67004 1.97456 1.92400 1.89310 1.88561 1.89359 1.89118 1.97457 1.89310 1.92400 1.89359 1.88561 1.89117 1.95678 1.89149 1.84199 1.93984 1.93462 1.89546 1.95678 1.84199 1.89149 1.93462 1.93984 1.89546 2.11814 2.11814 2.04686 0.99424 -1.15326 3.10216 -0.99422 -3.10215 1.15327 -1.03919 1.08078 -3.09265 3.13058 -1.03263 1.07712 1.06257 -3.10065 -0.99089 -2.19394 0.95715 -0.05896 3.09213 1.98777 -1.14432 1.03916 3.09262 -1.08082 -1.06260 0.99086 3.10061 -3.13061 -1.07715 1.03260 2.19396 -0.95713 -1.98775 1.14435 0.05898 -3.09211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000520 0.000089 0.006521 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.506685e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 5 6 7 5 7 8 9 6 7 10 11 12 13 14 15 1.8892 1.8892 1.2606 1.549 1.5319 1.1053 1.1085 1.549 1.5319 1.1085 1.1053 1.1042 1.1024 1.1024 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 5 5 5 5 7 7 8 6 6 6 7 7 10 1 1 1 3 3 12 1 1 1 4 4 14 2 2 3 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 7 8 9 8 9 9 7 10 11 10 11 11 3 12 13 12 13 13 4 14 15 14 15 15 3 4 4 95.7051 113.1734 110.2167 108.4595 108.0546 108.424 108.3986 113.175 108.4603 110.2161 108.423 108.0544 108.398 112.1201 108.4168 105.5439 111.1416 110.7989 108.6 112.1209 105.5437 108.4174 110.7985 111.1406 108.6003 121.3509 121.3506 117.2959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 5 5 5 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 7 7 7 10 10 10 11 11 11 6 6 10 10 11 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 12 13 4 14 15 1 12 13 1 12 13 1 12 13 2 4 2 4 2 4 1 14 15 1 14 15 1 14 15 2 3 2 3 2 56.9678 -66.1043 177.6924 -56.9657 -177.69 66.1061 -59.4816 62.04 -177.1159 179.3945 -59.0839 61.7602 60.8709 -177.6075 -56.7634 -125.8749 54.7038 -3.5376 177.041 113.7524 -65.6689 59.4778 177.1121 -62.0444 -60.875 56.7593 177.6027 -179.3979 -61.7637 59.0798 125.8767 -54.702 -113.7492 65.6721 3.5394 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1179 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,6.1/rA:15SO1CCCCC3HHHHHHHH/rB:;;;s1s3;s1s4;s2s3s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 4.345696 0.000000 2.764696 2.398361 0.000000 2.765030 2.398329 2.579200 0.000000 1.818297 3.503474 1.519375 3.064908 0.000000 1.818140 3.503789 3.064715 1.519560 2.746700 0.000000 3.161513 1.230525 1.513743 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0.000000 3.840754 2.531353 3.529318 1.105291 4.102768 2.191896 2.148968 4.293655 3.884769 1.795477 0.000000 2.471145 3.622178 2.202834 3.470677 1.104183 2.986787 2.861305 2.542455 3.100296 4.148570 4.274073 0.000000 2.429134 4.481601 2.197135 4.126749 1.102377 3.778930 3.523189 2.553412 2.496085 4.372778 5.152102 1.791912 0.000000 2.429120 4.481626 4.126745 2.197127 3.778929 1.102377 3.523201 5.152117 4.372703 2.496064 2.553417 4.004046 4.663698 0.000000 2.471143 3.622234 3.470737 2.202820 2.986812 1.104183 2.861354 4.274168 4.148576 3.100296 2.542403 2.749211 4.004060 1.791915 0.000000 3.7853758 1.7402645 1.2990314 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= 93 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 9486 LenC2= 1906 LenP2D= 6926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.60D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -668.001518153763 -668.000351733203 0.001166420560 -668.128435655147 -0.128083921944 -668.121503643884 0.006932011263 -668.168790653449 -0.047287009565 -668.170513638514 -0.001722985065 -668.170560813072 -0.000047174558 -668.170562098595 -0.000001285523 -668.170739683423 -0.000177584828 -668.170739889575 -0.000000206152 -668.170739886744 0.000000002831 -668.170739894927 -0.000000008183 -668.170739897527 -0.000000002600 -668.170739897651 -0.000000000124 -668.170739897656 -0.000000000005 -668.170739897648 0.000000000008 -668.170739898 16 6.663059072788e+02 -2.320582087308e+03 6.138654846491e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10934229. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.93225974e-01 -3.06123682e-04 -1.74670529e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.040867759 0.000041080 -0.015025535 0.040543410 -0.000003143 0.017759084 0.009491282 0.006113219 0.003625469 0.009373313 -0.006131523 0.003730857 0.003446117 0.011096216 0.005004062 0.003518017 -0.011208940 0.005005604 -0.020458496 0.000064181 -0.019564000 0.005538404 0.003930058 0.001335323 -0.004829240 -0.000230839 -0.006681670 -0.004834039 0.000221877 -0.006760627 0.005535522 -0.003943212 0.001341014 0.002482631 0.001597820 0.006405090 -0.005731432 0.002388134 -0.001283172 -0.005709555 -0.002335620 -0.001278385 0.002501826 -0.001599306 0.006386885 0.040867759 0.011226715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.178534213434 -668.178590102735 -0.000055889302 -668.178587559924 0.000002542811 -668.178597546627 -0.000009986702 -668.178598120443 -0.000000573816 -668.178598247018 -0.000000126575 -668.178598252301 -0.000000005283 -668.178598252354 -0.000000000053 -668.178598252359 -0.000000000005 -668.178598252364 -0.000000000005 -668.178598252 10 6.657539961351e+02 -2.303110397149e+03 6.054975059273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10933453. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 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 O O O O O O O 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 -88.083636 -18.763943 -9.998341 -9.941221 -9.941208 -9.919581 -9.919566 -7.684607 -5.707763 -5.703643 -5.693305 -0.958233 -0.768505 -0.706462 -0.673621 -0.584746 -0.554851 -0.484379 -0.430512 -0.418482 -0.414872 -0.390418 -0.383304 -0.371654 -0.347203 -0.338683 -0.312022 -0.305483 -0.279123 -0.205225 -0.199324 -0.075445 -0.003183 0.016029 0.083798 0.097942 0.111306 0.120574 0.124118 0.141047 0.150325 0.161790 0.181388 0.183799 0.186546 0.208141 0.246402 0.265646 0.275086 0.288061 0.288594 0.310433 0.335448 0.343333 0.376407 0.377909 0.381784 0.435547 0.455727 0.466389 0.505752 0.523297 0.548377 0.613995 0.640237 0.705625 0.712002 0.765639 0.780454 0.849560 0.902022 0.918844 0.933266 0.972488 1.075064 1.094183 1.108357 1.110667 1.145198 1.182160 1.190517 1.357196 1.624812 5.135967 5.149587 5.209367 7.386723 22.382934 22.543218 22.550717 22.608357 22.640590 41.518327 191.623738 121.096283 29.117210 15.957524 15.957275 15.958725 15.955209 15.956815 18.392731 17.453564 17.459674 17.473485 2.638186 1.544363 1.418842 1.919134 1.409301 1.830312 1.341397 1.051289 1.546766 1.150004 1.423992 1.329067 1.138644 1.930263 1.163531 1.773758 1.531472 1.780414 2.312419 1.865351 2.054002 1.911248 2.100522 1.069080 1.272543 1.108744 1.143032 1.344351 1.260880 1.409437 1.232424 1.324130 1.494184 1.162849 1.185935 1.579020 1.251180 1.433908 1.318132 1.445622 1.459367 1.908721 1.384101 2.280290 1.590738 2.585967 1.658863 1.921828 2.448228 3.428696 2.820417 2.090018 2.650024 2.356936 1.945814 2.581281 2.640886 2.647545 2.628630 3.070672 3.186624 3.137949 3.181222 2.528810 2.708178 2.715756 2.750471 2.667590 2.534098 2.672531 2.823389 5.119516 13.858866 13.880686 13.876883 29.710895 57.417256 57.398599 57.408367 57.370456 57.388185 105.845806 495.160113 6.657539961351D+02 PT223.800S 2017-05-31T00:45:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O C C C C C H H H H H H H H 0.244914 -0.177314 -0.454121 -0.454066 -0.724038 -0.724148 0.201842 0.249207 0.247685 0.247719 0.249206 0.270667 0.275894 0.275854 0.270698 0.00000 -9.91958 -9.91957 -7.68461 -5.70776 -5.70364 -5.69331 -0.95823 -0.76850 -0.70646 -0.67362 -0.58475 -0.55485 -0.48438 -0.43051 -0.41848 -0.41487 -0.39042 -0.38330 -0.37165 -0.34720 -0.33868 -0.31202 -0.30548 -0.27912 -0.20523 -0.19932 -0.07545 -0.00318 0.01603 0.08380 0.09794 0.11131 0.12057 0.12412 0.14105 0.15032 0.16179 0.18139 0.18380 0.18655 0.20814 0.24640 0.26565 0.27509 0.28806 0.28859 0.31043 0.33545 0.34333 0.37641 0.37791 0.38178 0.43555 0.45573 0.46639 0.50575 0.52330 0.54838 0.61400 0.64024 0.70562 0.71200 0.76564 0.78045 0.84956 0.90202 0.91884 0.93327 0.97249 1.07506 1.09418 1.10836 1.11067 1.14520 1.18216 1.19052 1.35720 1.62481 5.13597 5.14959 5.20937 7.38672 22.38293 22.54322 22.55072 22.60836 22.64059 41.51833 191.62374 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 O|O|O|O|O|O|O|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 -88.08364 -18.76394 -9.99834 -9.94122 -9.94121 -9.91958 -9.91957 -7.68461 -5.70776 -5.70364 -5.69331 -0.95823 -0.76850 -0.70646 -0.67362 -0.58475 -0.55485 -0.48438 -0.43051 -0.41848 -0.41487 -0.39042 -0.38330 -0.37165 -0.34720 -0.33868 -0.31202 -0.30548 -0.27912 -0.20523 -0.19932 -0.07545 -0.00318 0.01603 0.08380 0.09794 0.11131 0.12057 0.12412 0.14105 0.15032 0.16179 0.18139 0.18380 0.18655 0.20814 0.24640 0.26565 0.27509 0.28806 0.28859 0.31043 0.33545 0.34333 0.37641 0.37791 0.38178 0.43555 0.45573 0.46639 0.50575 0.52330 0.54838 0.61400 0.64024 0.70562 0.71200 0.76564 0.78045 0.84956 0.90202 0.91884 0.93327 0.97249 1.07506 1.09418 1.10836 1.11067 1.14520 1.18216 1.19052 1.35720 1.62481 5.13597 5.14959 5.20937 7.38672 22.38293 22.54322 22.55072 22.60836 22.64059 41.51833 191.62374 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 0.00000 0.00172 0.00000 0.00027 0.01459 0.00000 0.01992 0.00000 0.01922 -0.00667 0.00000 -0.00406 -0.00758 0.00000 -0.00193 0.00000 -0.00432 0.00000 -0.00091 0.00000 -0.00986 0.00000 -0.00003 -0.00170 0.00000 0.01417 -0.00221 -0.00504 0.00000 0.00306 0.00000 -0.00101 0.00113 0.00000 0.00000 -0.00414 0.00000 0.00000 -0.00236 -0.00006 0.00000 0.00000 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-0.81711 1.33049 0.68879 -0.03577 -0.34869 0.79459 -1.27421 0.19660 -0.09275 0.56434 -0.59488 0.54886 0.13479 0.02593 0.08143 0.66369 0.32732 0.47152 -0.25249 0.23969 -0.27860 -0.01106 1.14385 0.49237 0.11212 1.23267 0.14355 0.10843 -0.87577 0.15068 -0.55009 -1.09274 -1.07947 0.60635 1.55058 0.50820 -0.02544 -1.36763 1.62491 -0.91097 0.45297 0.35873 0.26144 0.07928 -0.06100 0.29535 -0.00241 -0.03922 -0.10405 0.08514 0.01381 0.09796 0.02665 0.00055 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74105 1.22734 0.97779 1.00868 1.07321 0.86524 1.79730 1.78820 1.80954 0.21166 0.21268 0.20968 0.67797 0.56639 0.83604 0.62565 0.30060 0.88459 1.13257 0.85913 0.98044 0.85861 1.04980 1.36140 0.94843 0.22665 0.44772 0.33488 1.17427 0.81420 0.72704 0.63086 0.87806 0.88714 0.91340 0.06532 0.16083 0.18566 1.17427 0.81420 0.72703 0.63086 0.87806 0.88713 0.91340 0.06531 0.16083 0.18567 1.17435 0.81425 0.71583 0.78503 0.84010 0.86774 0.92543 0.12312 0.18599 0.24898 1.17435 0.81425 0.71583 0.78503 0.84011 0.86774 0.92543 0.12312 0.18599 0.24899 1.17472 0.81392 0.79641 0.35051 0.83584 0.92622 0.66103 0.03721 0.04335 0.14227 0.50736 0.24504 0.50485 0.25824 0.50485 0.25824 0.50736 0.24504 0.50942 0.22541 0.50960 0.22513 0.50960 0.22513 0.50942 0.22541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O C C C C C H H H H H H H H 0.186377 -0.199641 -0.436765 -0.436763 -0.680819 -0.680825 0.218514 0.247599 0.236917 0.236915 0.247598 0.265176 0.265270 0.265270 0.265176 0.00000 -5.49576172e-01 -2.30096500e-06 -1.82932567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3969 0.0000 -0.4650 1.4722 -64.2684 -42.8307 -48.6996 0.0006 -2.7174 -0.0001 -12.3355 9.1022 3.2333 0.0006 -2.7174 -0.0001 42.5030 0.0068 4.1005 11.6408 0.0030 -4.1041 19.2997 0.0023 0.5105 0.0004 -840.6493 -365.5035 -103.1875 0.0053 -6.6714 0.0013 0.0043 -5.0723 0.0053 -171.4473 -148.8778 -83.0958 0.0016 1.1845 0.0001 0 -668.1785983 1.965E-9 1.597E-4 -9.1711545,6.7672786,2.4038759,0.0004207,-2.0202904,-0.000061 C01 [X(C5H8O1S1)] -0.5495762 -0.0000023 -0.1829326 @ -0.000086403 0.000002335 -0.000024148 -0.000503656 0.000000373 -0.000109680 -0.000177384 -0.000201729 -0.000133430 -0.000175321 0.000200627 -0.000136307 0.000251525 0.000144980 -0.000030790 0.000254599 -0.000146077 -0.000030363 0.000386364 -0.000000887 0.000397228 0.000034257 -0.000012944 -0.000053534 0.000051896 0.000094145 0.000203239 0.000050844 -0.000093863 0.000204766 0.000034162 0.000013644 -0.000053897 -0.000073844 -0.000041264 -0.000162104 0.000014110 -0.000119191 0.000045086 0.000013921 0.000118441 0.000045751 -0.000075071 0.000041410 -0.000161816 108.1179 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,6.1/rA:15SO1CCCCC3HHHHHHHH/rB:;;;s1s3;s1s4;s2s3s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000066173 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H8OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.1179 0 1 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,6.1/rA:15SO1CCCCC3HHHHHHHH/rB:;;;s1s3;s1s4;s2s3s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25708.inp" -scrdir="/scratch/" chk=000066173-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 000066173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 (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| 0.000501 0.000157 0.013041 0.002765 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.130619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 363.6803256363 94 212 94 31 31 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1179 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,6.1/rA:15SO1CCCCC3HHHHHHHH/rB:;;;s1s3;s1s4;s2s3s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 4.486542 0.000000 2.858782 2.438355 0.000000 2.858784 2.438354 2.616518 0.000000 1.889244 3.578981 1.549019 3.119203 0.000000 1.889233 3.579011 3.119220 1.549019 2.801441 0.000000 3.277412 1.260633 1.531942 1.531944 2.571758 2.571782 0.000000 3.840759 2.531359 1.105289 3.529320 2.191904 4.102803 2.148968 0.000000 3.032572 3.101487 1.108464 2.908732 2.171519 3.529671 2.156130 1.795480 0.000000 3.032630 3.101457 2.908744 1.108466 3.529709 2.171531 2.156121 3.884764 2.764002 0.000000 3.840753 2.531353 3.529317 1.105291 4.102767 2.191896 2.148967 4.293654 3.884769 1.795476 0.000000 2.471145 3.622177 2.202834 3.470677 1.104183 2.986787 2.861305 2.542455 3.100296 4.148570 4.274073 0.000000 2.429134 4.481601 2.197135 4.126749 1.102377 3.778930 3.523188 2.553412 2.496085 4.372777 5.152102 1.791912 0.000000 2.429119 4.481626 4.126744 2.197128 3.778929 1.102377 3.523200 5.152117 4.372703 2.496064 2.553417 4.004047 4.663698 0.000000 2.471143 3.622234 3.470737 2.202820 2.986813 1.104183 2.861354 4.274168 4.148576 3.100295 2.542403 2.749211 4.004060 1.791915 0.000000 C5H8OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1179 AuxInfo=1/0/N:3,4,5,6,7,2,1/E:(1,2)(3,4)/CRV:5.3,6.1/rA:15SO1CCCCC3HHHHHHHH/rB:;;;s1s3;s1s4;s2s3s4;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 3.7853765 1.7402649 1.2990316 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= 1953 NPrTT= 9486 LenC2= 1906 LenP2D= 6926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.60D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -668.013650135716 -667.988201142355 0.025448993362 -668.133437256460 -0.145236114105 -668.128903812474 0.004533443985 -668.173731189029 -0.044827376555 -668.178401508981 -0.004670319952 -668.178594981227 -0.000193472246 -668.178597371623 -0.000002390396 -668.178586642310 0.000010729312 -668.178586767649 -0.000000125339 -668.178586651659 0.000000115991 -668.178586796840 -0.000000145182 -668.178586797554 -0.000000000714 -668.178586797596 -0.000000000043 -668.178586797600 -0.000000000003 -668.178586797596 0.000000000004 -668.178586798 16 6.657540448553e+02 -2.303110544381e+03 6.054975870921e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10933609. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10926245. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.07D-15 2.08D-09 XBig12= 1.12D+02 5.42D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.07D-15 2.08D-09 XBig12= 3.60D+01 1.95D+00. 45 vectors produced by pass 2 Test12= 4.07D-15 2.08D-09 XBig12= 1.49D-01 6.98D-02. 45 vectors produced by pass 3 Test12= 4.07D-15 2.08D-09 XBig12= 1.75D-04 2.77D-03. 26 vectors produced by pass 4 Test12= 4.07D-15 2.08D-09 XBig12= 1.67D-08 1.68D-05. 4 vectors produced by pass 5 Test12= 4.07D-15 2.08D-09 XBig12= 1.26D-12 1.54D-07. 1 vectors produced by pass 6 Test12= 4.07D-15 2.08D-09 XBig12= 1.40D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 211 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.079 0.000 75.126 -4.824 0.000 50.440 145.664 0.000 124.910 -21.260 0.000 85.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT250.700S 2017-05-31T00:46:31.000+02:00 -88.08363 -18.76394 -9.99834 -9.94122 -9.94121 -9.91958 -9.91957 -7.68460 -5.70776 -5.70364 -5.69330 -0.95823 -0.76850 -0.70646 -0.67362 -0.58475 -0.55485 -0.48438 -0.43051 -0.41848 -0.41487 -0.39042 -0.38330 -0.37165 -0.34720 -0.33868 -0.31202 -0.30548 -0.27912 -0.20523 -0.19932 -0.07545 -0.00318 0.01603 0.08380 0.09794 0.11131 0.12057 0.12412 0.14105 0.15033 0.16179 0.18139 0.18380 0.18655 0.20814 0.24640 0.26565 0.27509 0.28806 0.28859 0.31044 0.33545 0.34333 0.37641 0.37791 0.38178 0.43555 0.45573 0.46639 0.50575 0.52330 0.54838 0.61400 0.64024 0.70562 0.71200 0.76564 0.78046 0.84956 0.90202 0.91884 0.93327 0.97249 1.07506 1.09418 1.10836 1.11067 1.14520 1.18216 1.19052 1.35720 1.62481 5.13597 5.14959 5.20937 7.38673 22.38293 22.54322 22.55072 22.60836 22.64059 41.51833 191.62374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O C C C C C H H H H H H H H 0.186391 -0.199639 -0.436774 -0.436772 -0.680819 -0.680826 0.218513 0.247604 0.236919 0.236917 0.247603 0.265174 0.265268 0.265268 0.265174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O C C C C C 0.186391 -0.199639 0.047748 0.047748 -0.150378 -0.150384 0.218513 0.00000 5.51414898e-01 7.56819884e-06 -1.77254218e-01 7.90788164e+01 1.53388986e-04 7.51261940e+01 -4.82374867e+00 -4.02873777e-05 5.04399553e+01 -0.0025 0.0016 0.0024 9.2601 12.5154 20.2207 74.4895 179.7363 230.2248 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 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 74.4259 179.7300 230.2248 316.1690 369.7683 436.6399 473.7288 612.5192 645.4150 654.4419 738.8515 766.2242 897.9477 930.7547 978.7483 997.3869 1031.9770 1091.8996 1123.8532 1171.4154 1208.1667 1254.3311 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