Gaussian 09 GINC-KIMIK2063 CBGUSER 000194471 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.1347 0 1 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:4.3,8.1/rA:21SOO1NCCCCC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s1s6;s3s4;s9;s5;s6;s6;s7;s8;s8;s4;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-622.inp" -scrdir="/scratch/" chk=000194471.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 10 7 8 7 18 9 5 9 17 6 7 11 8 12 13 14 15 16 10 19 20 21 1.8454 1.8266 1.3965 0.9868 1.2176 1.4763 1.4054 1.0127 1.5446 1.5485 1.1311 1.5197 1.1085 1.1085 1.1116 1.1049 1.1042 1.5011 1.1038 1.0986 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 7 5 5 9 4 4 4 6 6 7 5 5 5 8 8 12 1 1 1 2 2 5 1 1 1 6 6 15 3 3 4 9 9 9 19 19 20 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 18 9 17 17 6 7 11 7 11 11 8 12 13 12 13 13 2 5 14 5 14 14 6 15 16 15 16 16 4 10 10 19 20 21 20 21 21 96.6059 112.6824 120.6639 117.3781 121.8989 110.9473 110.5757 107.9574 109.0369 109.3783 108.9084 108.8541 110.8233 109.8809 110.6463 111.193 105.4233 108.4987 105.3414 110.445 113.7643 103.5565 115.1806 105.5741 109.543 109.1554 112.5095 112.6659 107.345 120.4989 124.6012 114.8972 109.7166 112.1781 112.8408 106.7246 106.9631 108.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 8 8 7 7 7 18 18 18 9 9 9 17 17 17 5 5 17 17 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 3 3 3 4 4 4 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 8 8 8 7 7 7 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 2 5 14 6 15 16 1 5 14 6 7 11 6 7 11 3 10 3 10 8 12 13 8 12 13 8 12 13 1 2 14 1 2 14 1 2 14 1 15 16 1 15 16 1 15 16 19 20 21 19 20 21 128.3861 6.217 -118.7516 16.4654 -104.911 137.8185 -63.2504 53.631 179.3903 120.6914 -118.1933 0.8536 -62.0509 59.0644 178.1113 -3.2058 177.356 179.6626 0.2244 163.6075 41.7032 -74.4071 41.5902 -80.3141 163.5756 -77.4063 160.6894 44.5791 -149.5717 91.7243 -27.6179 -27.3301 -146.0341 94.6237 91.9589 -26.745 -146.0873 -35.0008 84.4322 -154.0489 87.0109 -153.5561 -32.0372 -156.1868 -36.7538 84.7652 -2.1306 116.3075 -121.2903 177.2812 -64.2806 58.1216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3539 LenP2D= 12208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.42D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00240 0.00499 0.00926 0.01108 0.01476 0.02554 0.03006 0.03325 0.04369 0.04556 0.05124 0.05439 0.05767 0.05936 0.06404 0.07000 0.07081 0.07394 0.07610 0.08629 0.09777 0.10964 0.11486 0.15390 0.15946 0.16053 0.16321 0.16584 0.17092 0.18339 0.20189 0.20928 0.21573 0.22574 0.24324 0.25181 0.27677 0.29224 0.29698 0.30963 0.32412 0.32511 0.32808 0.32832 0.33182 0.33224 0.33455 0.33822 0.34083 0.35957 0.42945 0.45160 0.46201 0.49660 0.53116 0.90113 RFO step: Lambda=-6.06071943D-07. 1 2 3 0.00201219 0.00000344 0.00000000 0.00000365 0.00000223 0.00000223 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.69551 3.61348 2.69007 1.89618 2.41390 2.78414 2.61290 1.92989 2.90908 2.93116 2.09668 2.91931 2.09516 2.08881 2.08331 2.08275 2.07977 2.87155 2.08519 2.08511 2.08522 1.60862 1.91972 2.10421 2.08198 2.09694 1.98241 1.97326 1.86506 1.87693 1.90477 1.85665 1.85828 1.91581 1.94274 1.92011 1.93818 1.88890 1.97825 1.79300 1.84466 2.00006 1.88385 1.95845 1.86422 1.88870 1.89278 1.94402 1.95819 1.91337 2.11317 2.13003 2.03996 1.90291 1.90425 1.98063 1.87016 1.90113 1.90160 2.50793 0.34003 -1.71555 0.15559 -1.93929 2.26952 -1.85941 0.19111 2.38696 2.74427 -1.39383 0.64288 -0.38606 1.75902 -2.48745 0.06202 -3.07318 -3.09093 0.05705 3.13388 1.05613 -1.03473 0.93671 -1.14103 3.05129 -1.07050 3.13495 1.04408 -2.97149 1.15828 -0.99817 -0.76890 -2.92232 1.20442 1.27002 -0.88339 -3.03984 -0.62406 1.43488 -2.69587 1.45088 -2.77337 -0.62094 -2.74154 -0.68261 1.46983 -0.99645 1.04067 -3.11870 2.13869 -2.10737 0.01644 -0.00013 -0.00006 0.00010 -0.00008 -0.00034 0.00012 0.00018 -0.00001 -0.00006 0.00018 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00006 0.00000 0.00004 -0.00003 0.00002 -0.00016 -0.00005 0.00008 -0.00002 -0.00006 0.00006 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00006 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00004 -0.00004 0.00000 0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00001 0.00005 -0.00001 -0.00004 0.00000 -0.00002 -0.00005 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00037 -0.00001 0.00014 -0.00037 -0.00036 -0.00011 0.00041 0.00004 -0.00015 0.00022 -0.00005 -0.00015 0.00002 0.00003 0.00001 0.00000 0.00000 0.00010 -0.00002 0.00009 -0.00003 0.00003 0.00004 -0.00029 0.00022 0.00010 0.00017 -0.00039 0.00014 0.00002 -0.00002 0.00009 -0.00003 -0.00007 0.00005 0.00005 0.00009 -0.00008 0.00037 0.00030 0.00022 -0.00012 -0.00054 -0.00016 -0.00010 0.00021 -0.00002 0.00000 0.00000 -0.00008 0.00010 0.00034 -0.00044 0.00039 -0.00041 -0.00007 0.00001 0.00013 -0.00004 -0.00092 -0.00118 -0.00123 0.00121 0.00115 0.00114 0.00245 0.00304 0.00232 0.00022 0.00006 0.00005 -0.00213 -0.00229 -0.00231 -0.00113 -0.00161 0.00124 0.00076 -0.00044 -0.00044 -0.00032 -0.00006 -0.00006 0.00006 -0.00017 -0.00017 -0.00005 0.00093 0.00033 0.00129 0.00089 0.00029 0.00124 0.00092 0.00032 0.00128 -0.00095 -0.00075 -0.00086 -0.00102 -0.00083 -0.00094 -0.00104 -0.00084 -0.00095 0.00270 0.00271 0.00230 0.00319 0.00319 0.00279 -0.00083 -0.00034 0.00040 -0.00002 -0.00024 0.00014 0.00019 -0.00006 -0.00003 0.00038 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00003 0.00017 -0.00004 0.00007 -0.00004 0.00012 -0.00079 -0.00013 0.00025 -0.00011 -0.00011 0.00018 0.00001 0.00005 -0.00005 -0.00008 -0.00028 0.00025 0.00013 0.00000 -0.00008 -0.00002 0.00011 0.00049 0.00024 -0.00066 0.00005 -0.00016 -0.00010 0.00019 -0.00006 -0.00004 0.00014 -0.00013 0.00003 0.00001 -0.00004 -0.00010 0.00036 -0.00015 -0.00026 -0.00005 0.00018 -0.00246 -0.00205 -0.00218 0.00215 0.00215 0.00224 -0.00252 -0.00226 -0.00292 -0.00148 -0.00136 -0.00136 -0.00116 -0.00104 -0.00104 0.00074 0.00098 0.00043 0.00066 0.00007 0.00010 -0.00012 -0.00012 -0.00009 -0.00031 -0.00002 0.00001 -0.00021 0.00146 0.00135 0.00194 0.00148 0.00137 0.00196 0.00141 0.00130 0.00188 -0.00165 -0.00151 -0.00160 -0.00152 -0.00138 -0.00147 -0.00159 -0.00145 -0.00154 0.00175 0.00159 0.00198 0.00151 0.00135 0.00174 -0.00120 -0.00034 0.00053 -0.00040 -0.00060 0.00003 0.00061 -0.00002 -0.00019 0.00060 -0.00010 -0.00017 0.00001 0.00003 0.00001 0.00005 0.00003 0.00027 -0.00005 0.00016 -0.00007 0.00014 -0.00075 -0.00043 0.00046 -0.00002 0.00006 -0.00021 0.00014 0.00006 -0.00007 0.00001 -0.00032 0.00018 0.00018 0.00005 0.00002 -0.00010 0.00049 0.00079 0.00046 -0.00078 -0.00049 -0.00032 -0.00020 0.00040 -0.00008 -0.00004 0.00015 -0.00022 0.00013 0.00035 -0.00048 0.00029 -0.00005 -0.00022 -0.00024 0.00008 0.00013 -0.00338 -0.00323 -0.00341 0.00336 0.00330 0.00338 -0.00007 0.00077 -0.00061 -0.00126 -0.00130 -0.00131 -0.00329 -0.00333 -0.00335 -0.00038 -0.00063 0.00167 0.00142 -0.00036 -0.00034 -0.00044 -0.00018 -0.00015 -0.00025 -0.00019 -0.00016 -0.00026 0.00240 0.00169 0.00323 0.00237 0.00166 0.00320 0.00233 0.00162 0.00316 -0.00260 -0.00226 -0.00246 -0.00254 -0.00220 -0.00241 -0.00263 -0.00229 -0.00249 0.00445 0.00429 0.00428 0.00470 0.00455 0.00453 3.69432 3.61314 2.69060 1.89578 2.41331 2.78417 2.61350 1.92986 2.90889 2.93176 2.09657 2.91914 2.09516 2.08884 2.08332 2.08280 2.07980 2.87182 2.08513 2.08527 2.08516 1.60876 1.91897 2.10378 2.08244 2.09692 1.98248 1.97305 1.86520 1.87699 1.90470 1.85666 1.85796 1.91599 1.94292 1.92016 1.93819 1.88880 1.97874 1.79379 1.84512 1.99928 1.88337 1.95813 1.86402 1.88910 1.89270 1.94398 1.95834 1.91316 2.11330 2.13039 2.03948 1.90321 1.90420 1.98041 1.86992 1.90121 1.90173 2.50456 0.33680 -1.71896 0.15895 -1.93598 2.27290 -1.85948 0.19188 2.38636 2.74301 -1.39513 0.64157 -0.38936 1.75569 -2.49080 0.06163 -3.07382 -3.08926 0.05847 3.13351 1.05580 -1.03517 0.93654 -1.14118 3.05104 -1.07068 3.13479 1.04382 -2.96910 1.15996 -0.99494 -0.76653 -2.92066 1.20762 1.27235 -0.88177 -3.03668 -0.62665 1.43262 -2.69833 1.44833 -2.77558 -0.62335 -2.74417 -0.68490 1.46734 -0.99201 1.04497 -3.11442 2.14338 -2.10283 0.02097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000054 0.009043 0.002012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.434883e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 10 7 8 7 18 9 5 9 17 6 7 11 8 12 13 14 15 16 10 19 20 21 1.9556 1.9122 1.4235 1.0034 1.2774 1.4733 1.3827 1.0213 1.5394 1.5511 1.1095 1.5448 1.1087 1.1053 1.1024 1.1021 1.1006 1.5196 1.1034 1.1034 1.1035 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 7 7 5 5 9 4 4 4 6 6 7 5 5 5 8 8 12 1 1 1 2 2 5 1 1 1 6 6 15 3 3 4 9 9 9 19 19 20 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 18 9 17 17 6 7 11 7 11 11 8 12 13 12 13 13 2 5 14 5 14 14 6 15 16 15 16 16 4 10 10 19 20 21 20 21 21 92.1671 109.9921 120.5622 119.2887 120.1459 113.584 113.0593 106.8599 107.5403 109.1352 106.3783 106.4715 109.7678 111.3106 110.0142 111.0494 108.2261 113.3454 102.7313 105.6911 114.5949 107.9369 112.211 106.812 108.2144 108.4483 111.384 112.1963 109.6283 121.0759 122.0419 116.8812 109.0288 109.1057 113.482 107.1522 108.9267 108.9535 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 8 7 7 7 18 18 18 9 9 9 17 17 17 5 5 17 17 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 3 3 3 4 4 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 7 7 7 8 8 8 7 7 7 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 2 5 14 6 15 16 1 5 14 6 7 11 6 7 11 3 10 3 10 8 12 13 8 12 13 8 12 13 1 2 14 1 2 14 1 2 14 1 15 16 1 15 16 1 15 16 19 20 21 19 20 143.6941 19.4824 -98.2936 8.9144 -111.113 130.0338 -106.5365 10.9499 136.763 157.235 -79.8604 36.8345 -22.1199 100.7847 -142.5203 3.5534 -176.0805 -177.0972 3.2688 179.5579 60.512 -59.2858 53.6697 -65.3762 174.826 -61.3349 179.6192 59.8213 -170.254 66.3644 -57.191 -44.0549 -167.4366 69.0081 72.767 -50.6146 -174.17 -35.7558 82.2126 -154.462 83.129 -158.9026 -35.5772 -157.0789 -39.1105 84.2149 -57.0925 59.6262 -178.6881 122.5376 -120.7436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:4.3,8.1/rA:21SOO1NCCCCC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s1s6;s3s4;s9;s5;s6;s6;s7;s8;s8;s4;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.644042 0.000000 5.351485 3.965178 0.000000 3.981149 3.250740 2.279172 0.000000 2.704648 2.467969 2.785755 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74103 1.22738 0.97715 1.00911 1.07043 0.83491 1.79456 1.79641 1.80625 0.21157 0.21124 0.20962 0.64940 0.67496 0.80139 0.46825 0.51470 0.75544 1.13227 0.85954 0.94489 0.87015 1.32493 1.09028 1.05912 0.49929 0.32156 0.25307 1.13243 0.85928 0.97034 0.83482 1.31969 1.03353 1.06390 0.44471 0.36056 0.21875 1.15918 0.83117 0.82376 0.71195 0.94800 1.16847 0.99187 0.10880 0.47506 0.17603 1.17438 0.81411 0.73144 0.54470 0.79755 0.87786 0.91113 -0.00384 0.03553 0.13926 1.17428 0.81422 0.72578 0.60096 0.85097 0.88670 0.93062 0.04201 0.13800 0.23044 1.17446 0.81407 0.73445 0.71102 0.83040 0.78322 0.94053 0.11228 0.08468 0.30242 1.17425 0.81425 0.71614 0.77304 0.90425 0.84766 0.92691 0.14225 0.16511 0.27122 1.17453 0.81419 0.79780 0.20101 0.88857 0.74684 0.86388 0.05824 0.14336 0.05543 1.17415 0.81430 0.72522 0.71416 0.89854 0.92941 0.92965 0.18815 0.20448 0.22959 0.49650 0.22657 0.51175 0.27531 0.51054 0.24181 0.51147 0.21117 0.51160 0.22198 0.51008 0.22396 0.50066 0.20513 0.48297 0.16895 0.50380 0.23464 0.50709 0.24896 0.50849 0.25521 -0.4661 -3.4853 -1.6364 3.8785 -71.2392 -69.0486 -66.6288 -2.3042 11.5893 4.0396 -2.2670 -0.0764 2.3434 -2.3042 11.5893 4.0396 -102.5096 -2.8618 3.0222 -23.3315 -18.4305 -2.4786 -15.4478 4.3652 12.4101 1.4595 -1990.7762 -514.3044 -236.6578 -120.9483 81.1672 -89.7152 53.3726 41.8951 25.7184 -408.1569 -399.2644 -110.1897 9.0679 13.7905 -23.7192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:4.3,8.1/rA:21SOO1NCCCCC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s1s6;s3s4;s9;s5;s6;s6;s7;s8;s8;s4;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838489 0.000000 4.868453 2.792731 0.000000 4.137913 3.083503 2.316651 0.000000 2.750850 2.504059 2.797579 1.473305 0.000000 2.784184 3.786556 4.269141 2.520968 1.539418 0.000000 1.955581 1.423525 3.284604 2.523240 1.551104 2.492987 0.000000 1.912172 4.012847 5.096186 3.821942 2.470809 1.544831 2.786307 0.000000 4.993069 3.210785 1.277383 1.382685 2.480743 3.781872 3.256716 4.929558 0.000000 6.432077 4.553062 2.449570 2.474035 3.850115 4.948300 4.628531 6.258834 1.519561 0.000000 2.972423 2.663461 2.494537 2.085629 1.109514 2.172693 2.146508 2.698986 2.600408 4.055953 0.000000 3.180692 4.147011 4.846229 2.791797 2.180261 1.108711 2.768280 2.188183 4.163304 5.147486 3.092634 0.000000 3.757339 4.652154 4.549611 2.804836 2.197362 1.105348 3.476027 2.198846 3.977091 4.979784 2.527083 1.793777 0.000000 2.491147 2.051444 3.940633 2.802958 2.216781 2.834872 1.102440 3.282258 3.656402 4.809965 3.088387 2.658700 3.865637 0.000000 2.487694 4.447855 5.203557 4.260194 2.915730 2.200645 3.438104 1.102144 5.199634 6.560110 2.714665 3.089397 2.442828 4.149125 0.000000 2.489893 4.900106 6.135699 4.660760 3.417362 2.209603 3.603170 1.100566 5.869482 7.122899 3.775500 2.423371 2.729282 3.849711 1.800247 0.000000 4.683903 3.896818 3.230225 1.021251 2.164654 2.675355 3.156680 4.153209 2.091187 2.626180 2.947466 2.600097 2.826182 3.131774 4.708972 4.813433 0.000000 3.396476 1.003417 1.940993 2.864143 2.466859 3.922752 2.002491 4.270167 2.656162 4.038287 2.288030 4.462673 4.603304 2.804635 4.506271 5.271705 3.813781 0.000000 7.097822 5.271106 2.751670 3.203980 4.469804 5.529701 5.402677 6.802276 2.149419 1.103432 4.442977 5.868931 5.389944 5.728081 6.945273 7.708191 3.419309 4.600861 0.000000 6.865126 4.640892 2.768267 3.194073 4.496930 5.713875 4.962797 6.956455 2.150378 1.103391 4.738863 5.837931 5.891040 5.041879 7.320420 7.824108 3.376369 4.180417 1.775712 0.000000 6.696204 5.118855 3.367690 2.593928 4.065039 4.885246 4.930118 6.329281 2.205204 1.103452 4.478548 4.894254 4.836170 4.933689 6.727529 7.072503 2.299095 4.756382 1.795839 1.796106 0.000000 2.2774734 0.6758052 0.5644944 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3547 LenP2D= 12199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.87D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -837.616344424120 -837.562729314048 0.053615110073 -837.779437375986 -0.216708061939 -837.765785192360 0.013652183626 -837.853699033155 -0.087913840794 -837.862965590247 -0.009266557092 -837.863295526494 -0.000329936247 -837.863363681609 -0.000068155115 -837.863364744406 -0.000001062797 -837.863322808296 0.000041936110 -837.863323015448 -0.000000207152 -837.863322941426 0.000000074022 -837.863323074264 -0.000000132838 -837.863323087659 -0.000000013395 -837.863323087789 -0.000000000129 -837.863323087819 -0.000000000030 -837.863323087810 0.000000000009 -837.863323088 17 8.352671306828e+02 -3.257556542775e+03 9.428547342670e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83384703e-01 -1.37123202e+00 -6.43812955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.037702070 0.014969176 -0.014945637 -0.019657336 0.036407204 0.001642411 -0.005495164 0.021670423 0.067434737 0.000146581 0.006531032 0.016311995 -0.010174132 -0.009042536 -0.002649077 -0.009722330 -0.013701745 0.004340171 -0.003355427 -0.008949768 -0.003867681 0.008423151 -0.017015211 0.013950933 0.016954930 -0.019287842 -0.058113169 -0.018690000 -0.000463693 -0.002331457 -0.000414007 -0.004306412 -0.015073280 0.000363750 0.004061306 -0.001799799 0.000225323 0.001485133 -0.000568267 0.000410629 -0.006278516 0.006549378 -0.002135759 -0.000106274 -0.000386344 -0.001982950 0.000485600 -0.000295420 -0.002350131 -0.002314489 -0.007114852 0.002274949 -0.002161000 0.002479554 0.002760203 0.000332604 0.001038949 0.002052651 0.002500788 -0.004064483 0.002662998 -0.004815779 -0.002538661 0.067434737 0.015428145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.880209073787 -837.880293597382 -0.000084523595 -837.880284554214 0.000009043168 -837.880296517697 -0.000011963483 -837.880296711161 -0.000000193464 -837.880307913757 -0.000011202596 -837.880308086898 -0.000000173141 -837.880308047835 0.000000039063 -837.880308106904 -0.000000059069 -837.880308107550 -0.000000000646 -837.880308107774 -0.000000000225 -837.880308107772 0.000000000002 -837.880308107764 0.000000000008 -837.880308108 13 8.347244440043e+02 -3.256690472760e+03 9.427173359600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -88.062544 -18.755422 -18.752593 -14.051576 -10.023743 -9.978051 -9.964494 -9.930877 -9.929291 -9.918800 -7.663278 -5.686412 -5.682526 -5.672098 -0.967483 -0.934467 -0.866930 -0.766703 -0.697850 -0.652678 -0.651353 -0.563556 -0.559127 -0.530337 -0.482527 -0.467036 -0.446024 -0.415181 -0.407639 -0.393875 -0.387226 -0.375149 -0.360280 -0.351457 -0.343921 -0.329709 -0.318379 -0.286570 -0.278201 -0.239778 -0.224304 -0.211864 -0.182006 -0.045226 -0.008948 0.015758 0.039446 0.071757 0.089459 0.099465 0.102877 0.107882 0.126747 0.136246 0.141766 0.143655 0.151746 0.156153 0.174398 0.187479 0.199842 0.210607 0.222486 0.236732 0.247080 0.251754 0.277222 0.282261 0.292805 0.298768 0.314439 0.327132 0.348011 0.365386 0.369353 0.388170 0.400513 0.420768 0.424840 0.463173 0.474563 0.489869 0.517337 0.568161 0.586306 0.613958 0.631897 0.637771 0.643362 0.711950 0.728354 0.761036 0.795671 0.807676 0.842968 0.849122 0.894732 0.906218 0.927494 0.963036 0.981612 0.999452 1.010474 1.039968 1.057940 1.069059 1.087421 1.105873 1.120584 1.152159 1.212054 1.270955 1.328521 1.441263 1.644233 1.692874 5.161027 5.168513 5.217251 7.380084 22.376512 22.451274 22.550192 22.594617 22.595960 22.628594 31.468665 41.513794 41.538310 191.615944 121.096268 29.117336 29.117824 22.045393 15.959030 15.960298 15.958367 15.958001 15.957298 15.955121 18.393030 17.454398 17.459323 17.473585 2.387612 2.553702 2.125447 1.551768 1.527077 1.635700 1.854966 1.388953 1.805625 1.796824 1.481854 1.216284 1.585296 1.094086 1.218969 1.376667 1.265254 1.231058 1.983972 1.506328 1.454510 1.459867 1.340748 2.163364 1.897746 2.054461 2.338378 2.299574 1.860861 2.090647 1.908834 2.139653 1.355043 1.420922 1.274998 1.591907 1.382462 1.194324 1.501198 1.465532 1.274207 1.309938 1.235889 1.009279 1.489614 1.712427 1.961386 1.782106 1.608608 1.396024 1.723239 1.287017 1.378738 1.470872 1.493363 1.442436 1.807261 1.553502 1.832288 1.795096 2.108714 2.796965 1.809053 2.633378 1.880363 2.118195 3.265833 2.306773 2.426593 2.301918 2.262289 2.264957 2.413946 2.571335 2.571080 2.330571 2.372106 2.717861 2.696235 2.940463 2.807936 2.755770 3.033980 3.144440 2.916561 3.035911 3.113667 2.851078 2.585440 2.605525 2.701206 2.595692 2.760824 2.713079 2.760465 2.778400 2.668630 3.112779 2.755360 3.535840 5.032132 5.082292 13.848540 13.885233 13.870490 29.704172 57.407116 57.413775 57.402194 57.390240 57.386900 57.377889 80.073782 105.849375 105.846253 495.128474 8.347244440043D+02 PT1685.900S 2017-10-21T00:57:33.000+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 S O O N C C C C C C H H H H H H H H H H H 0.246219 -0.355102 -0.238004 -0.394289 -0.022119 -0.393986 -0.487538 -0.735066 0.256154 -0.807649 0.276932 0.212947 0.247649 0.277362 0.266424 0.265964 0.294212 0.348087 0.261558 0.243945 0.236300 0.00000 -9.97805 -9.96449 -9.93088 -9.92929 -9.91880 -7.66328 -5.68641 -5.68253 -5.67210 -0.96748 -0.93447 -0.86693 -0.76670 -0.69785 -0.65268 -0.65135 -0.56356 -0.55913 -0.53034 -0.48253 -0.46704 -0.44602 -0.41518 -0.40764 -0.39388 -0.38723 -0.37515 -0.36028 -0.35146 -0.34392 -0.32971 -0.31838 -0.28657 -0.27820 -0.23978 -0.22430 -0.21186 -0.18201 -0.04523 -0.00895 0.01576 0.03945 0.07176 0.08946 0.09947 0.10288 0.10788 0.12675 0.13625 0.14177 0.14366 0.15175 0.15615 0.17440 0.18748 0.19984 0.21061 0.22249 0.23673 0.24708 0.25175 0.27722 0.28226 0.29280 0.29877 0.31444 0.32713 0.34801 0.36539 0.36935 0.38817 0.40051 0.42077 0.42484 0.46317 0.47456 0.48987 0.51734 0.56816 0.58631 0.61396 0.63190 0.63777 0.64336 0.71195 0.72835 0.76104 0.79567 0.80768 0.84297 0.84912 0.89473 0.90622 0.92749 0.96304 0.98161 0.99945 1.01047 1.03997 1.05794 1.06906 1.08742 1.10587 1.12058 1.15216 1.21205 1.27096 1.32852 1.44126 1.64423 1.69287 5.16103 5.16851 5.21725 7.38008 22.37651 22.45127 22.55019 22.59462 22.59596 22.62859 31.46867 41.51379 41.53831 191.61594 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 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 -88.06254 -18.75542 -18.75259 -14.05158 -10.02374 -9.97805 -9.96449 -9.93088 -9.92929 -9.91880 -7.66328 -5.68641 -5.68253 -5.67210 -0.96748 -0.93447 -0.86693 -0.76670 -0.69785 -0.65268 -0.65135 -0.56356 -0.55913 -0.53034 -0.48253 -0.46704 -0.44602 -0.41518 -0.40764 -0.39388 -0.38723 -0.37515 -0.36028 -0.35146 -0.34392 -0.32971 -0.31838 -0.28657 -0.27820 -0.23978 -0.22430 -0.21186 -0.18201 -0.04523 -0.00895 0.01576 0.03945 0.07176 0.08946 0.09947 0.10288 0.10788 0.12675 0.13625 0.14177 0.14366 0.15175 0.15615 0.17440 0.18748 0.19984 0.21061 0.22249 0.23673 0.24708 0.25175 0.27722 0.28226 0.29280 0.29877 0.31444 0.32713 0.34801 0.36539 0.36935 0.38817 0.40051 0.42077 0.42484 0.46317 0.47456 0.48987 0.51734 0.56816 0.58631 0.61396 0.63190 0.63777 0.64336 0.71195 0.72835 0.76104 0.79567 0.80768 0.84297 0.84912 0.89473 0.90622 0.92749 0.96304 0.98161 0.99945 1.01047 1.03997 1.05794 1.06906 1.08742 1.10587 1.12058 1.15216 1.21205 1.27096 1.32852 1.44126 1.64423 1.69287 5.16103 5.16851 5.21725 7.38008 22.37651 22.45127 22.55019 22.59462 22.59596 22.62859 31.46867 41.51379 41.53831 191.61594 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 -0.00034 -0.00157 -0.00001 0.00044 0.00164 0.00083 0.01026 0.00797 0.00526 0.01998 -0.00178 0.00992 0.01660 -0.00850 -0.00027 -0.00118 -0.00289 0.00064 -0.00391 0.00160 -0.00231 0.00127 0.00031 -0.00437 0.00089 -0.00001 0.00312 -0.01049 0.00193 -0.00004 0.00038 0.00005 0.00002 0.00073 0.01272 -0.00011 0.00509 0.00298 0.00037 0.00114 -0.00097 0.00021 -0.00041 0.00159 0.00209 0.00090 -0.00049 0.00144 0.00007 -0.00418 0.00061 0.00024 -0.00052 0.00129 -0.00088 0.00015 0.00224 -0.00036 0.00002 -0.00007 0.00165 -0.00147 -0.00060 -0.00518 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74108 1.22730 0.97826 1.00850 1.07669 0.86377 1.79482 1.79137 1.80810 0.21195 0.21247 0.20977 0.64615 0.60386 0.81915 0.55580 0.44719 0.83152 1.13230 0.85950 0.94518 0.89091 1.15536 1.09595 1.20392 0.36031 0.36423 0.38081 1.13249 0.85925 0.96631 0.87479 1.30279 1.03841 1.04391 0.46053 0.29709 0.33167 1.15919 0.83112 0.82706 0.70910 0.96228 1.06396 1.07969 0.12064 0.29899 0.32753 1.17436 0.81413 0.73293 0.54779 0.78356 0.88437 0.92693 0.01755 0.05552 0.17529 1.17427 0.81424 0.72171 0.63218 0.85669 0.88589 0.92238 0.07934 0.15658 0.17767 1.17455 0.81408 0.73306 0.69695 0.78151 0.77784 0.94119 0.10570 0.07620 0.22355 1.17434 0.81424 0.71557 0.77889 0.89559 0.80072 0.93477 0.16017 0.13943 0.27241 1.17460 0.81419 0.79775 0.22444 0.89246 0.79717 0.77398 0.05078 0.08178 0.10047 1.17418 0.81433 0.72635 0.71499 0.88313 0.93056 0.92808 0.16548 0.21663 0.21626 0.50759 0.20934 0.51128 0.27605 0.51137 0.24778 0.51409 0.23580 0.51167 0.22712 0.51159 0.23287 0.49417 0.19893 0.45837 0.16203 0.50266 0.23808 0.50278 0.23498 0.51022 0.27646 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N C C C C C C H H H H H H H H H H H 0.172264 -0.388478 -0.307246 -0.379556 -0.112438 -0.420954 -0.324624 -0.686146 0.292384 -0.769976 0.283067 0.212662 0.240854 0.250112 0.261211 0.255543 0.306896 0.379604 0.259267 0.262238 0.213317 0.00000 -9.03308711e-01 -2.49982790e+00 -6.34279300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2960 -6.3539 -1.6122 6.9457 -68.7898 -71.7419 -66.5731 -2.6052 5.1883 1.0425 0.2452 -2.7070 2.4618 -2.6052 5.1883 1.0425 -114.5941 -31.0755 -2.4134 -27.3642 -31.8060 -7.7360 -23.4483 -9.8319 0.2754 -0.2496 -1943.8290 -566.4157 -176.6760 -54.0417 -27.3813 -28.3812 16.2980 -58.0176 -1.1497 -423.9293 -363.5656 -116.3388 -17.6110 -14.7891 -3.8476 0 -837.8803081 4.992E-9 1.153E-4 0.1822929,-2.0125876,1.8302947,-1.9368996,3.8573555,0.7750723 C01 [X(C6H11N1O2S1)] -0.9033087 -2.4998279 -0.6342793 @ -0.000107860 -0.000081685 -0.000073936 -0.000128825 0.000158541 0.000045836 -0.000041682 -0.000272827 -0.000197540 0.000120127 -0.000217337 -0.000216572 -0.000088904 -0.000034787 0.000227824 -0.000099121 0.000031768 -0.000040330 0.000388156 0.000051999 0.000019747 -0.000020552 0.000133099 -0.000028374 -0.000029057 0.000391047 0.000317442 -0.000007353 -0.000108719 -0.000022074 0.000059033 -0.000006093 -0.000013358 -0.000002955 -0.000006987 0.000002506 0.000028114 -0.000024382 -0.000004992 -0.000041370 -0.000000899 -0.000007437 0.000008906 -0.000027606 0.000004320 0.000012169 -0.000016026 0.000004772 -0.000049878 0.000026684 -0.000010971 0.000057663 -0.000075529 -0.000064697 -0.000032864 0.000028594 -0.000003858 -0.000041492 0.000040068 0.000013215 0.000017744 0.000011076 0.000048476 150.1347 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:4.3,8.1/rA:21SOO1NCCCCC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s1s6;s3s4;s9;s5;s6;s6;s7;s8;s8;s4;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000194471 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1347 0 1 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:4.3,8.1/rA:21SOO1NCCCCC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s1s6;s3s4;s9;s5;s6;s6;s7;s8;s8;s4;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1519.inp" -scrdir="/scratch/" chk=000194471-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000441 0.000132 0.035383 0.012078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.212346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.3684152545 130 296 130 43 43 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 21 21 21 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 0 150.1347 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:4.3,8.1/rA:21SOO1NCCCCC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s1s6;s3s4;s9;s5;s6;s6;s7;s8;s8;s4;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838489 0.000000 4.868452 2.792730 0.000000 4.137912 3.083502 2.316651 0.000000 2.750849 2.504059 2.797579 1.473304 0.000000 2.784185 3.786556 4.269140 2.520968 1.539417 0.000000 1.955581 1.423524 3.284604 2.523240 1.551104 2.492987 0.000000 1.912172 4.012847 5.096185 3.821941 2.470809 1.544831 2.786308 0.000000 4.993068 3.210784 1.277383 1.382685 2.480743 3.781872 3.256716 4.929557 0.000000 6.432077 4.553062 2.449571 2.474036 3.850116 4.948299 4.628532 6.258834 1.519562 0.000000 2.972423 2.663460 2.494536 2.085629 1.109514 2.172693 2.146508 2.698986 2.600408 4.055953 0.000000 3.180693 4.147011 4.846229 2.791797 2.180261 1.108711 2.768280 2.188184 4.163304 5.147486 3.092635 0.000000 3.757339 4.652154 4.549611 2.804836 2.197362 1.105348 3.476027 2.198846 3.977091 4.979784 2.527083 1.793776 0.000000 2.491147 2.051444 3.940633 2.802957 2.216781 2.834872 1.102440 3.282258 3.656402 4.809964 3.088387 2.658700 3.865637 0.000000 2.487694 4.447855 5.203557 4.260194 2.915730 2.200645 3.438105 1.102144 5.199634 6.560111 2.714666 3.089397 2.442828 4.149126 0.000000 2.489894 4.900107 6.135700 4.660760 3.417362 2.209604 3.603171 1.100567 5.869482 7.122900 3.775501 2.423372 2.729282 3.849713 1.800246 0.000000 4.683903 3.896817 3.230225 1.021252 2.164654 2.675354 3.156680 4.153209 2.091188 2.626181 2.947466 2.600096 2.826182 3.131773 4.708972 4.813433 0.000000 3.396475 1.003416 1.940993 2.864143 2.466859 3.922752 2.002492 4.270167 2.656162 4.038288 2.288029 4.462674 4.603304 2.804635 4.506272 5.271706 3.813781 0.000000 7.097822 5.271106 2.751670 3.203981 4.469805 5.529701 5.402678 6.802276 2.149419 1.103433 4.442977 5.868931 5.389944 5.728081 6.945273 7.708191 3.419310 4.600862 0.000000 6.865126 4.640892 2.768267 3.194074 4.496931 5.713874 4.962798 6.956455 2.150378 1.103391 4.738863 5.837931 5.891040 5.041879 7.320420 7.824109 3.376370 4.180418 1.775712 0.000000 6.696203 5.118855 3.367690 2.593928 4.065038 4.885246 4.930118 6.329280 2.205203 1.103452 4.478547 4.894254 4.836170 4.933689 6.727528 7.072503 2.299095 4.756382 1.795839 1.796106 0.000000 C6H11NO2S 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 0 150.1347 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:4.3,8.1/rA:21SOO1NCCCCC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s1s6;s3s4;s9;s5;s6;s6;s7;s8;s8;s4;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2774737 0.6758052 0.5644945 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= 3741 NPrTT= 18387 LenC2= 3547 LenP2D= 12199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.87D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -837.645466869797 -837.533802432285 0.111664437511 -837.799367058389 -0.265564626104 -837.804814637782 -0.005447579393 -837.874115460300 -0.069300822518 -837.879835554914 -0.005720094614 -837.880227807010 -0.000392252097 -837.880290465133 -0.000062658123 -837.880292775794 -0.000002310660 -837.880351811294 -0.000059035500 -837.880351815412 -0.000000004118 -837.880351925416 -0.000000110004 -837.880352013068 -0.000000087651 -837.880352046201 -0.000000033134 -837.880352046661 -0.000000000460 -837.880352046694 -0.000000000033 -837.880352046689 0.000000000005 -837.880352047 17 8.347242395669e+02 -3.256690048399e+03 9.427170415309e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.40D+02 3.72D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 3.57D+01 1.33D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.42D-01 5.70D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 9.04D-05 1.11D-03. 39 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 7.79D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 6.59D-13 8.43D-08. 1 vectors produced by pass 6 Test12= 5.67D-15 1.52D-09 XBig12= 1.75D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.419 -4.842 91.672 -2.754 -1.589 68.234 184.157 -14.743 172.918 -2.143 -12.483 123.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT569.100S 2017-10-21T01:00:00.000+02:00 -88.06257 -18.75541 -18.75260 -14.05158 -10.02375 -9.97805 -9.96449 -9.93088 -9.92930 -9.91880 -7.66330 -5.68643 -5.68255 -5.67212 -0.96749 -0.93446 -0.86693 -0.76671 -0.69785 -0.65268 -0.65136 -0.56356 -0.55913 -0.53034 -0.48253 -0.46704 -0.44603 -0.41518 -0.40764 -0.39388 -0.38723 -0.37515 -0.36028 -0.35146 -0.34392 -0.32971 -0.31838 -0.28657 -0.27820 -0.23978 -0.22431 -0.21186 -0.18203 -0.04523 -0.00895 0.01575 0.03944 0.07176 0.08946 0.09947 0.10288 0.10788 0.12675 0.13625 0.14176 0.14365 0.15175 0.15615 0.17439 0.18749 0.19984 0.21061 0.22247 0.23672 0.24708 0.25175 0.27723 0.28225 0.29282 0.29875 0.31446 0.32713 0.34799 0.36538 0.36936 0.38816 0.40049 0.42076 0.42485 0.46313 0.47456 0.48985 0.51734 0.56815 0.58629 0.61395 0.63190 0.63776 0.64336 0.71192 0.72835 0.76103 0.79566 0.80768 0.84293 0.84911 0.89473 0.90622 0.92750 0.96303 0.98161 0.99945 1.01048 1.03997 1.05794 1.06906 1.08741 1.10587 1.12059 1.15215 1.21206 1.27094 1.32852 1.44127 1.64422 1.69288 5.16101 5.16849 5.21723 7.38006 22.37650 22.45127 22.55018 22.59461 22.59595 22.62859 31.46866 41.51380 41.53831 191.61592 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 S O O N C C C C C C H H H H H H H H H H H 0.172320 -0.388500 -0.307224 -0.379519 -0.112419 -0.420980 -0.324716 -0.686150 0.292324 -0.769956 0.283081 0.212666 0.240861 0.250112 0.261226 0.255548 0.306890 0.379605 0.259270 0.262244 0.213315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N C C C C C C 0.172320 -0.008896 -0.307224 -0.072628 0.170662 0.032547 -0.074603 -0.169375 0.292324 -0.035127 0.00000 9.76409133e-01 2.49372939e+00 -5.44224331e-01 1.21419048e+02 -4.84230168e+00 9.16721532e+01 -2.75376135e+00 -1.58856663e+00 6.82336806e+01 -13.9560 -0.0024 -0.0016 0.0012 3.1726 12.9553 63.2722 64.4677 73.2133 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 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