Gaussian 09 GINC-KIMIK2105 CBGUSER 000123009 EM64L-G09RevD.01 27-Aug-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 200.1255999999999 0 1 AuxInfo=1/0/N:13,12,11,9,10,8,4,5,6,7,2,3,1/E:(9,10)/CRV:1.3,2.3,9.1,10.1/rA:25SOOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s2s8;s3s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18269.inp" -scrdir="/scratch/" chk=000123009.chk nprocshared=8 mem=21GB #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 000123009 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 32 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 3 4 4 5 8 8 8 9 9 10 10 11 11 11 12 12 13 13 3 5 6 7 9 11 10 8 19 23 9 10 14 15 16 17 18 12 20 21 13 22 24 25 1.6334 1.6314 1.4511 1.4511 1.4238 1.4203 1.4237 1.4296 0.9727 0.986 1.523 1.5244 1.0958 1.096 1.0967 1.0961 1.0953 1.4926 1.0964 1.0961 1.3375 1.0869 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 3 3 3 5 5 6 9 1 8 1 4 4 4 9 9 10 2 2 2 8 8 15 3 3 3 8 8 17 2 2 2 12 12 20 11 11 13 12 12 24 1 1 1 1 1 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 6 7 6 7 7 11 10 19 23 9 10 14 10 14 14 8 15 16 15 16 16 8 17 18 17 18 18 12 20 21 20 21 21 13 22 22 24 25 25 103.5889 107.4622 108.9831 107.522 107.9025 120.1564 111.4477 119.6987 107.397 115.2972 107.9796 108.7043 106.5981 111.4519 111.2949 110.6212 108.9437 109.5092 108.7495 110.2716 110.0775 109.2646 109.8421 108.0346 109.2369 110.3416 110.3264 109.0143 108.7489 109.7023 109.6561 111.2104 108.9668 108.5389 123.9551 117.3914 118.6529 120.4133 121.5867 118.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 3 6 7 11 11 11 9 9 9 1 1 1 19 19 19 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 2 2 20 20 21 21 11 11 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 3 3 3 5 5 5 9 9 9 11 11 11 10 10 10 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 23 23 23 8 15 16 12 20 21 8 17 18 9 10 14 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 13 22 13 22 13 22 24 25 24 25 -173.628 -60.0032 71.6894 -47.6552 -161.2369 67.7978 179.1136 -60.2074 59.1271 -179.9994 -58.171 60.9414 179.9961 -59.5968 58.8613 58.0237 179.0752 -61.6558 -61.8736 177.9167 57.2881 178.8014 58.5918 -62.0368 54.7946 -65.4151 173.9564 60.8826 -58.117 -178.6398 179.776 60.7764 -59.7464 -55.8374 -174.837 64.6402 120.142 -60.1485 -0.7636 178.9458 -120.3679 59.3415 179.86 -0.165 0.154 -179.871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 4827 LenP2D= 15654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.18D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00496 0.00614 0.00914 0.01093 0.01332 0.01380 0.01459 0.01738 0.02917 0.02936 0.04417 0.05011 0.05662 0.05814 0.05945 0.06375 0.06665 0.07320 0.07412 0.07867 0.10935 0.11329 0.11417 0.11632 0.13424 0.13841 0.14620 0.15781 0.15897 0.15952 0.15994 0.15999 0.16466 0.17425 0.18165 0.18890 0.20576 0.21743 0.22063 0.22231 0.24367 0.25021 0.25788 0.29568 0.32973 0.33326 0.34017 0.34068 0.34109 0.34151 0.34201 0.34330 0.34427 0.35209 0.35461 0.35539 0.36883 0.39634 0.42137 0.42866 0.43395 0.47203 0.53246 0.56437 0.58246 0.65439 0.94677 1.66547 RFO step: Lambda=-2.61191689D-06. 1 2 3 0.00318986 0.00000563 0.00000000 0.00000252 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A39 A40 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 3.60325 3.33192 3.00896 3.04928 2.77970 2.80346 2.78115 2.80232 1.88586 2.00630 2.90616 2.89584 2.09245 2.09581 2.10030 2.09621 2.09018 2.84382 2.09715 2.10127 2.56143 2.07523 2.06957 2.07330 1.75253 1.83572 1.86083 1.89758 1.93900 2.13547 1.98180 1.96857 1.86015 1.84485 1.86437 1.89534 1.89053 1.97232 1.92296 1.91583 1.82101 1.93704 1.92350 1.93521 1.93570 1.91025 1.94210 1.93042 1.82232 1.93788 1.92579 1.90178 1.88293 1.91642 1.88699 1.94636 1.93410 1.89618 2.16298 2.01620 2.10384 2.11949 2.12659 2.03709 1.39007 -2.92383 -0.63272 -0.78088 -2.70219 1.18247 3.00020 -1.19780 0.92124 3.07915 -1.07956 0.98654 -1.60322 0.55936 2.60261 0.63811 2.77043 -1.43297 -0.81426 -2.90068 1.25639 -2.89745 1.29931 -0.82679 1.23557 -0.85086 -2.97696 1.24006 -0.91828 -3.02875 -2.97789 1.14695 -0.96352 -0.82378 -2.98212 1.19059 2.19711 -0.96415 0.09127 -3.06999 -2.02346 1.09847 3.10720 -0.02940 -0.01378 3.13280 -0.00045 0.00042 0.00001 -0.00030 0.00007 0.00005 -0.00048 0.00002 0.00009 0.00023 -0.00001 -0.00021 0.00004 0.00000 0.00003 -0.00003 0.00012 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00026 -0.00006 0.00007 0.00011 0.00005 0.00001 0.00004 -0.00046 0.00002 0.00025 0.00026 -0.00029 -0.00001 -0.00001 -0.00004 0.00008 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00064 0.00017 0.00034 0.00004 0.00014 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00014 -0.00014 -0.00012 -0.00003 0.00011 -0.00006 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00003 0.00025 -0.00003 0.00022 0.00004 0.00002 -0.00006 -0.00009 -0.00011 -0.00012 0.00010 0.00007 0.00007 0.00003 0.00001 0.00001 -0.00024 -0.00002 -0.00012 -0.00011 0.00011 0.00001 -0.00010 0.00012 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00033 -0.00008 -0.00018 -0.00028 0.00000 -0.00008 -0.00035 0.00007 0.00002 0.00017 -0.00013 0.00010 0.00000 0.00002 0.00002 -0.00011 0.00019 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00052 0.00052 0.00053 -0.00031 -0.00025 -0.00006 0.00054 0.00031 0.00031 -0.00015 0.00007 -0.00016 -0.00014 0.00036 0.00001 -0.00018 0.00006 0.00000 0.00007 0.00000 0.00004 0.00053 -0.00006 0.00002 -0.00009 -0.00027 -0.00015 0.00006 0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 0.00007 -0.00006 -0.00003 0.00002 0.00001 -0.00073 -0.00029 -0.00060 0.00165 0.00202 0.00216 -0.00020 -0.00018 -0.00009 0.00114 0.00116 0.00116 0.00101 0.00124 0.00105 -0.00019 -0.00040 -0.00044 -0.00011 -0.00012 -0.00022 -0.00002 -0.00002 -0.00013 -0.00021 -0.00021 -0.00032 -0.00077 -0.00101 -0.00058 -0.00099 -0.00124 -0.00081 -0.00062 -0.00086 -0.00043 0.00015 0.00018 0.00007 0.00011 0.00015 0.00018 0.00017 -0.00007 0.00013 -0.00010 -0.00053 0.00045 -0.00009 -0.00049 0.00023 0.00005 -0.00082 -0.00025 0.00008 0.00062 -0.00004 -0.00004 0.00002 -0.00001 0.00002 0.00004 0.00024 0.00003 0.00006 0.00006 -0.00001 0.00000 0.00002 0.00001 0.00013 -0.00086 0.00012 0.00041 0.00021 -0.00006 0.00013 0.00098 -0.00013 0.00045 0.00045 -0.00047 -0.00025 -0.00040 0.00024 0.00041 0.00021 0.00017 -0.00024 0.00025 -0.00028 -0.00010 -0.00063 0.00033 0.00115 -0.00016 -0.00089 0.00029 -0.00007 0.00010 -0.00003 -0.00002 0.00009 -0.00008 0.00000 -0.00005 0.00004 0.00000 0.00007 -0.00007 -0.00217 -0.00195 -0.00250 0.00087 0.00163 0.00114 -0.00085 -0.00034 -0.00051 0.00318 0.00318 0.00313 -0.00015 -0.00057 0.00056 -0.00035 -0.00083 -0.00075 -0.00038 -0.00083 -0.00069 0.00014 -0.00031 -0.00017 -0.00028 -0.00074 -0.00059 -0.00165 -0.00150 -0.00116 -0.00164 -0.00150 -0.00115 -0.00130 -0.00116 -0.00082 0.00026 -0.00007 0.00019 -0.00014 0.00024 -0.00009 -0.00058 0.00015 -0.00024 0.00050 -0.00086 0.00036 -0.00027 -0.00077 0.00023 -0.00002 -0.00117 -0.00018 0.00011 0.00078 -0.00016 0.00005 0.00002 0.00001 0.00004 -0.00007 0.00043 0.00005 0.00008 0.00008 -0.00001 0.00001 0.00002 0.00002 0.00022 -0.00138 0.00064 0.00094 -0.00010 -0.00031 0.00007 0.00153 0.00017 0.00076 0.00030 -0.00040 -0.00041 -0.00054 0.00060 0.00042 0.00003 0.00023 -0.00025 0.00033 -0.00029 -0.00005 -0.00010 0.00027 0.00117 -0.00025 -0.00116 0.00013 -0.00001 0.00015 -0.00004 -0.00005 0.00005 -0.00009 -0.00001 0.00002 -0.00002 -0.00003 0.00009 -0.00006 -0.00290 -0.00224 -0.00310 0.00252 0.00365 0.00331 -0.00104 -0.00052 -0.00060 0.00432 0.00434 0.00429 0.00086 0.00067 0.00161 -0.00054 -0.00123 -0.00119 -0.00049 -0.00095 -0.00091 0.00012 -0.00033 -0.00030 -0.00049 -0.00095 -0.00091 -0.00241 -0.00252 -0.00174 -0.00263 -0.00274 -0.00196 -0.00192 -0.00203 -0.00125 0.00041 0.00011 0.00026 -0.00003 0.00038 0.00009 -0.00042 0.00009 -0.00011 0.00039 3.60239 3.33229 3.00869 3.04851 2.77993 2.80344 2.77998 2.80214 1.88597 2.00708 2.90600 2.89589 2.09247 2.09582 2.10034 2.09614 2.09061 2.84388 2.09723 2.10135 2.56142 2.07524 2.06959 2.07332 1.75274 1.83434 1.86147 1.89852 1.93890 2.13515 1.98187 1.97009 1.86032 1.84561 1.86467 1.89493 1.89012 1.97178 1.92356 1.91625 1.82104 1.93726 1.92325 1.93554 1.93542 1.91020 1.94200 1.93069 1.82349 1.93763 1.92463 1.90191 1.88292 1.91656 1.88696 1.94631 1.93414 1.89608 2.16296 2.01622 2.10383 2.11946 2.12668 2.03703 1.38717 -2.92607 -0.63582 -0.77837 -2.69854 1.18578 2.99915 -1.19832 0.92064 3.08347 -1.07521 0.99083 -1.60236 0.56004 2.60422 0.63758 2.76920 -1.43415 -0.81475 -2.90163 1.25548 -2.89733 1.29898 -0.82709 1.23508 -0.85180 -2.97787 1.23765 -0.92080 -3.03049 -2.98052 1.14421 -0.96548 -0.82570 -2.98415 1.18934 2.19751 -0.96404 0.09153 -3.07002 -2.02308 1.09855 3.10679 -0.02931 -0.01389 3.13320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000645 0.000145 0.009370 0.003191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.388321e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 3 4 4 5 8 8 8 9 9 10 10 11 11 11 12 12 13 13 3 5 6 7 9 11 10 8 19 23 9 10 14 15 16 17 18 12 20 21 13 22 24 25 1.9068 1.7632 1.5923 1.6136 1.471 1.4835 1.4717 1.4829 0.998 1.0617 1.5379 1.5324 1.1073 1.1091 1.1114 1.1093 1.1061 1.5049 1.1098 1.1119 1.3554 1.0982 1.0952 1.0971 -DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 A39 A40 3 3 3 5 5 6 9 1 8 1 4 4 4 9 9 10 2 2 2 8 8 15 3 3 3 8 8 17 2 2 2 12 12 20 11 11 13 12 12 24 1 1 1 1 1 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 6 7 6 7 7 11 10 19 23 9 10 14 10 14 14 8 15 16 15 16 16 8 17 18 17 18 18 12 20 21 20 21 21 13 22 22 24 25 25 100.4124 105.1791 106.6175 108.7234 111.0967 122.3533 113.5487 112.7906 106.5785 105.7021 106.8203 108.5947 108.3192 113.0053 110.1774 109.7688 104.3363 110.984 110.2085 110.8792 110.9075 109.4491 111.2739 110.6047 104.411 111.0324 110.3397 108.9637 107.8838 109.8026 108.1168 111.518 110.8155 108.643 123.9294 115.5196 120.5414 121.4381 121.8448 116.7165 -DE/DX = -0.0003|-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 = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 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 5 6 7 3 6 7 11 11 11 9 9 9 1 1 1 19 19 19 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 2 2 20 20 21 21 11 11 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 3 3 3 5 5 5 9 9 9 11 11 11 10 10 10 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 10 10 10 23 23 23 8 15 16 12 20 21 8 17 18 9 10 14 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 13 22 13 22 13 22 24 25 24 79.6451 -167.5232 -36.2524 -44.7414 -154.8243 67.7505 171.8986 -68.629 52.7834 176.422 -61.854 56.5243 -91.858 32.0491 149.1183 36.5611 158.7342 -82.1029 -46.6538 -166.197 71.9861 -166.0115 74.4452 -47.3717 70.7928 -48.7505 -170.5674 71.0503 -52.6138 -173.5348 -170.6207 65.7153 -55.2057 -47.199 -170.863 68.216 125.885 -55.2419 5.2295 -175.8973 -115.9356 62.9375 178.0295 -1.6844 -0.7897 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 0 0 0 200.1255999999999 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H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74096 1.22753 0.97461 1.00740 1.20664 0.20439 1.79712 1.80003 1.79969 0.20872 0.20761 0.20765 0.71439 0.75072 0.74742 0.44436 0.32266 0.31653 1.13227 0.85947 0.93725 0.89731 0.95315 1.23042 1.27243 0.13445 0.41269 0.43385 1.13230 0.85938 0.93228 0.94904 0.94178 1.23989 1.27997 0.20153 0.45095 0.46938 1.13228 0.85954 0.94134 0.90820 1.14734 1.02688 1.29408 0.35226 0.28047 0.49631 1.13237 0.85936 0.94694 0.94494 1.17485 1.03448 1.24766 0.47733 0.27012 0.48181 1.13260 0.85895 0.96923 1.00532 1.21777 0.95052 1.22228 0.44895 0.26924 0.42952 1.13259 0.85896 0.96804 0.99997 1.21299 1.21861 0.96137 0.44015 0.43268 0.26712 1.17437 0.81406 0.74613 0.53360 0.88649 0.74732 0.94602 0.07177 0.01067 0.15907 1.17432 0.81416 0.74671 0.58477 0.78282 0.91927 0.92813 0.01659 0.16324 0.15075 1.17432 0.81415 0.74793 0.61096 0.76982 0.90782 0.94856 0.01389 0.12971 0.15112 1.17432 0.81415 0.75004 0.61467 0.79053 0.91231 0.93345 0.02779 0.14062 0.15589 1.17444 0.81411 0.76504 0.42689 0.87333 0.78324 0.93977 0.03942 0.16508 0.08549 1.17445 0.81425 0.76111 0.55941 0.90179 0.77841 0.94083 0.18458 0.24109 0.20663 0.51778 0.24763 0.52015 0.29281 0.51766 0.27368 0.51443 0.24301 0.51505 0.24947 0.48969 0.14305 0.52041 0.27959 0.51970 0.28152 0.51873 0.24284 0.46556 0.11694 0.51732 0.25512 0.51794 0.25458 -5.3971 -0.2272 -0.6555 5.4415 -93.5978 -83.3508 -87.1057 -12.3372 -5.3044 4.9352 -5.5797 4.6673 0.9124 -12.3372 -5.3044 4.9352 -193.3290 -20.5217 -8.7841 -13.0701 -67.5481 -13.4666 -47.2824 -1.4101 -8.1156 14.3276 -6486.0554 -340.1582 -253.8840 -113.6846 -18.3878 -78.5863 10.6524 -16.0509 -1.4932 -1090.6313 -1137.7093 -101.8059 53.2675 -7.3946 2.1057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1255999999999 AuxInfo=1/0/N:13,12,11,9,10,8,4,5,6,7,2,3,1/E:(9,10)/CRV:1.3,2.3,9.1,10.1/rA:25SOOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s2s8;s3s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.728793 0.000000 1.906759 4.854083 0.000000 3.296834 2.589091 3.008686 0.000000 1.763178 5.105849 2.821303 2.545761 0.000000 1.592271 7.140402 2.785852 4.727672 2.728829 0.000000 1.613609 5.890281 2.828296 3.645684 2.785797 2.808723 0.000000 3.597871 2.376769 2.480079 1.482926 3.431156 4.925865 4.008153 0.000000 4.968487 1.470954 3.851047 2.425693 4.801256 6.374874 5.036071 1.537875 0.000000 2.824135 3.765213 1.471720 2.448794 3.437622 4.080191 3.079251 1.532410 2.560348 0.000000 7.062431 1.483527 6.209118 3.935995 6.469998 8.528422 7.018975 3.749299 2.471490 4.985176 0.000000 7.951120 2.415927 7.242302 4.670401 7.065321 9.374905 8.021826 4.778317 3.760611 6.168104 1.504886 0.000000 8.742005 3.535795 8.248123 5.489143 7.772910 10.208117 8.665071 5.830714 4.833664 7.164839 2.525675 1.355448 0.000000 3.969671 2.711725 2.642470 2.111240 3.664226 5.053342 4.730977 1.107276 2.183081 2.173049 4.133002 4.981293 6.149535 0.000000 5.622881 2.135909 4.205936 3.394967 5.620633 6.910582 5.770176 2.193352 1.109053 2.947991 2.819771 4.136596 5.319177 2.468465 0.000000 5.058759 2.128021 4.162291 2.787125 5.065022 6.554461 4.766858 2.195510 1.111432 2.738985 2.685568 4.090066 4.945278 3.106927 1.812772 0.000000 2.799607 4.068392 2.132008 2.656414 3.563917 4.206746 2.445277 2.190636 2.877325 1.109265 5.126375 6.359535 7.202841 3.098596 3.437371 2.616664 0.000000 3.694379 4.157288 2.049297 3.414479 4.476370 4.737519 3.909596 2.179442 2.782755 1.106073 5.239128 6.526450 7.604043 2.570932 2.746183 2.975860 1.803134 0.000000 4.264491 1.977508 3.958788 0.997954 3.309156 5.674900 4.537580 2.009849 2.390810 3.271772 3.233052 3.770628 4.545377 2.493930 3.399390 2.808803 3.457838 4.120119 0.000000 7.087618 2.132591 6.402281 4.115018 6.601083 8.625947 6.792648 4.061916 2.751167 5.091945 1.109765 2.172879 2.671915 4.687718 3.246446 2.495797 4.991433 5.386882 3.482941 0.000000 7.593750 2.112624 6.500525 4.632881 7.166126 9.011863 7.582495 4.104210 2.684195 5.228372 1.111945 2.165731 3.228797 4.370770 2.572537 2.962312 5.463297 5.249673 4.060205 1.804701 0.000000 8.152283 2.702281 7.345151 4.893853 7.179397 9.476281 8.430492 4.927553 4.085154 6.401986 2.212377 1.098166 2.134482 4.883638 4.330253 4.659790 6.764504 6.728703 4.006724 3.126908 2.599414 0.000000 2.291115 4.056730 2.752327 1.500450 1.061688 3.559549 3.011582 2.569605 3.839672 2.924989 5.410588 6.017540 6.748505 2.911399 4.720781 4.138427 3.086069 3.997270 2.253485 5.560509 6.125049 6.162629 0.000000 9.525705 4.419636 9.086095 6.265489 8.420585 10.946113 9.528399 6.691335 5.794984 8.084240 3.524010 2.141294 1.095169 6.908898 6.262361 5.986915 8.168116 8.553925 5.284364 3.764627 4.150422 2.484769 7.428273 0.000000 8.794369 3.886378 8.410784 5.662765 7.928824 10.318983 8.515881 6.057194 4.995548 7.252335 2.792499 2.147146 1.097144 6.551751 5.552825 4.859293 7.124566 7.706660 4.781249 2.475863 3.528353 3.120579 6.916715 1.866415 0.000000 1.8009920 0.2378024 0.2261627 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 4952 LenP2D= 16043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.45D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1083.44140707075 -1083.40776805820 0.033639012549 -1083.79159990544 -0.383831847239 -1082.69161217732 1.099987728124 -1083.92780176646 -1.236189589141 -1084.01694227431 -0.089140507853 -1084.01948750763 -0.002545233321 -1084.02070935346 -0.001221845829 -1084.02086711341 -0.000157759950 -1084.02087744472 -0.000010331306 -1084.02084625267 0.000031192047 -1084.02084571726 0.000000535410 -1084.02084648057 -0.000000763305 -1084.02084651961 -0.000000039048 -1084.02084653269 -0.000000013076 -1084.02084653502 -0.000000002329 -1084.02084653517 -0.000000000151 -1084.02084653522 -0.000000000050 -1084.02084653517 0.000000000048 -1084.02084654 19 1.081997809033e+03 -4.475860062406e+03 1.349442338872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12337062e+00 -8.93786945e-02 -2.57880984e-01 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 16 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015633975 -0.027884315 -0.029500394 0.010725926 -0.024428775 -0.022502124 -0.049332456 -0.051955577 -0.047114432 0.016503667 -0.019566335 0.015303167 0.030818138 -0.038465900 -0.051288775 0.029522728 0.150449608 -0.049920060 0.026033437 -0.043541856 0.158763456 0.002022551 -0.001921235 -0.002713275 0.014368104 0.015073237 0.000308867 -0.019239010 0.014914242 0.015315911 -0.019312456 0.003627951 0.002048672 0.004117935 0.002233036 -0.004574972 -0.009022023 -0.004707979 0.004672507 0.000430704 0.010654391 -0.010238528 0.001667678 0.012890281 -0.000626331 0.004082782 0.000234741 0.010718047 -0.003847392 -0.000557451 0.008427036 -0.001750041 0.008218507 -0.002636947 -0.015294064 -0.007359476 -0.003321088 -0.003024173 0.000621309 0.010505364 0.001556988 0.012901439 -0.000960458 0.003206982 0.001389035 -0.008073554 -0.000442808 -0.007985836 0.000009810 -0.007215775 -0.003136458 -0.001006845 -0.000943447 -0.001696585 0.008404944 0.158763456 0.031321127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.12376867292 -1084.12400891169 -0.000240238769 -1084.12399502382 0.000013887868 -1084.12401214669 -0.000017122873 -1084.12404811419 -0.000035967496 -1084.12404427682 0.000003837368 -1084.12404845896 -0.000004182136 -1084.12404861526 -0.000000156309 -1084.12404861352 0.000000001743 -1084.12404865145 -0.000000037932 -1084.12404865255 -0.000000001099 -1084.12404865263 -0.000000000077 -1084.12404865269 -0.000000000062 -1084.12404865267 0.000000000023 -1084.12404865 14 1.080014515891e+03 -4.475488790062e+03 1.351012372392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -88.335984 -18.814227 -18.812102 -18.811071 -18.798549 -18.796896 -18.795282 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0.748059 0.771317 0.789811 0.805568 0.809557 0.832068 0.835633 0.863769 0.872620 0.893708 0.898476 0.935101 0.952079 0.976836 0.989115 1.015159 1.042546 1.059745 1.082443 1.107613 1.120605 1.135525 1.169942 1.196918 1.252123 1.299057 1.327316 1.375224 1.398292 1.528549 1.616782 1.708462 1.760372 4.991752 5.001929 5.053787 7.139625 22.351345 22.424104 22.512415 22.555882 22.577571 22.652857 41.373453 41.398822 41.420706 41.457759 41.479871 41.527344 191.338787 121.098919 29.118259 29.118438 29.118290 29.116611 29.117646 29.118204 15.959069 15.958200 15.959171 15.957560 15.956564 15.957033 18.410083 17.472236 17.477485 17.481083 2.562347 2.408686 2.610808 2.644610 2.805994 2.881521 1.612312 1.704069 1.849471 2.429909 2.165439 1.702017 1.358693 1.541436 1.645903 1.502241 1.800682 1.661377 1.640820 1.565211 2.153115 1.513131 1.680066 1.485155 1.623321 1.619312 1.959667 1.565478 2.125402 2.167507 2.167022 2.288083 2.280146 2.274899 2.241648 1.513727 2.389982 2.062789 2.408409 3.582206 3.371275 1.473764 3.305164 2.117227 2.790911 1.569416 1.988025 1.974064 1.392687 1.447697 1.470660 1.123180 1.341532 1.435117 1.751361 1.581606 1.457457 1.472180 1.461024 1.708636 1.568244 1.596181 1.583345 1.326578 1.598840 1.754523 1.439526 1.305306 1.443779 1.589163 1.524197 1.908383 1.973542 1.676287 2.088235 2.057139 1.890560 2.339986 2.633646 1.987473 2.148715 2.834517 2.507861 2.600995 1.741099 2.970808 2.388444 2.520399 2.496003 2.479470 2.430987 2.557393 2.520244 2.703764 2.664158 2.620360 2.812962 2.811719 2.775828 2.733769 2.829770 2.797578 2.794858 2.858613 3.046657 2.959696 2.892559 2.939266 2.930035 2.768318 2.914674 2.722323 3.053613 2.656470 2.669864 2.815849 2.872477 2.886664 2.739742 3.092115 3.742203 3.046258 4.310306 4.774760 4.796265 4.863796 4.998550 5.242733 13.803201 13.844107 13.881362 29.613876 57.399867 57.410583 57.389604 57.398365 57.378012 57.395196 105.857621 105.855475 105.851442 105.850303 105.846982 105.843076 495.117280 1.080014515891D+03 PT3093.900S 2017-08-27T10:46:14.000+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 24 25 S O O O O O O C C C C C C H H H H H H H H H H H H 1.321569 -0.263302 -0.456485 -0.438682 -0.569866 -0.504387 -0.492471 -0.089503 -0.280756 -0.268298 -0.313773 -0.066816 -0.562557 0.234592 0.187040 0.208664 0.242557 0.235476 0.367261 0.199993 0.198780 0.238432 0.417500 0.227564 0.227471 0.00000 -18.79690 -18.79528 -9.99684 -9.98931 -9.98307 -9.97984 -9.93628 -9.92587 -7.92477 -5.94441 -5.94361 -5.94227 -1.02696 -0.99280 -0.96381 -0.93337 -0.92122 -0.91376 -0.75557 -0.72940 -0.66820 -0.63415 -0.60656 -0.57257 -0.53707 -0.52181 -0.49550 -0.48806 -0.47628 -0.46027 -0.44522 -0.43512 -0.43024 -0.41529 -0.40560 -0.39312 -0.38802 -0.36668 -0.35016 -0.34245 -0.32490 -0.31611 -0.29209 -0.28422 -0.28007 -0.27251 -0.26592 -0.26545 -0.25750 -0.25217 -0.25102 -0.14279 -0.07766 -0.06519 -0.02478 0.00002 0.02857 0.04401 0.05303 0.06872 0.07969 0.08916 0.09555 0.10054 0.11127 0.12112 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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 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 -88.33598 -18.81423 -18.81210 -18.81107 -18.79855 -18.79690 -18.79528 -9.99684 -9.98931 -9.98307 -9.97984 -9.93628 -9.92587 -7.92477 -5.94441 -5.94361 -5.94227 -1.02696 -0.99280 -0.96381 -0.93337 -0.92122 -0.91376 -0.75557 -0.72940 -0.66820 -0.63415 -0.60656 -0.57257 -0.53707 -0.52181 -0.49550 -0.48806 -0.47628 -0.46027 -0.44522 -0.43512 -0.43024 -0.41529 -0.40560 -0.39312 -0.38802 -0.36668 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5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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 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1.20423 0.81754 0.49221 0.48698 0.27706 1.17447 0.81405 0.74855 0.54244 0.90346 0.67955 0.95824 0.02930 -0.00179 0.15492 1.17439 0.81418 0.74455 0.61610 0.79340 0.86845 0.93140 0.02743 0.14975 0.15486 1.17436 0.81417 0.74241 0.63862 0.75517 0.94226 0.90824 0.03237 0.18838 0.14671 1.17443 0.81418 0.74994 0.63957 0.72855 0.94977 0.90929 0.03688 0.15090 0.14955 1.17447 0.81417 0.76427 0.44197 0.82119 0.82591 0.93221 0.11262 0.08915 0.08465 1.17448 0.81429 0.76061 0.57820 0.83704 0.82832 0.93390 0.21586 0.20105 0.19841 0.51121 0.23703 0.51177 0.27303 0.51114 0.28056 0.50219 0.23750 0.50739 0.25827 0.45327 0.13523 0.51329 0.27623 0.51173 0.28043 0.51242 0.24702 0.42448 0.14221 0.51180 0.25855 0.51194 0.26547 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 24 25 S O O O O O O C C C C C C H H H H H H H H H H H H 1.193471 -0.322246 -0.376694 -0.569710 -0.553920 -0.472349 -0.498090 -0.003198 -0.274521 -0.342693 -0.303082 -0.060619 -0.542181 0.251759 0.215200 0.208300 0.260306 0.234340 0.411506 0.210478 0.207842 0.240563 0.433304 0.229649 0.222586 0.00000 -3.91641512e+00 1.37407849e+00 3.82565393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.9545 3.4926 0.9724 10.5942 -103.2196 -82.8117 -88.7873 6.4614 0.0081 0.9636 -11.6134 8.7945 2.8189 6.4614 0.0081 0.9636 -237.4812 54.8836 -3.2287 -39.9574 12.8020 15.8831 -46.5503 16.9823 4.6562 0.0914 -5571.1881 -590.5000 -291.6222 271.7925 79.7867 88.1649 -13.3768 -16.2208 -2.8962 -943.5627 -938.4874 -153.2730 -7.4376 19.5845 45.1515 0 -1084.1240487 3.676E-9 1.211E-4 -8.6342942,6.5385053,2.0957889,4.803915,0.0059978,0.7164434 C01[X(C6H12O6S1)] -3.9164151 1.3740785 0.3825654 @ -0.000022817 0.000406098 0.000409851 -0.000020261 -0.000003881 -0.000071953 -0.000092955 -0.000330560 0.000311543 0.000384133 0.000021494 0.000001963 -0.000141182 -0.000147738 -0.000118203 -0.000013959 0.000039623 -0.000056255 0.000069723 0.000032268 -0.000293069 -0.000044172 -0.000104917 -0.000044120 0.000106368 0.000137225 -0.000020053 0.000272739 -0.000032144 -0.000062057 -0.000020412 -0.000041988 0.000011714 -0.000020515 -0.000045724 0.000005558 0.000023731 0.000022482 -0.000002671 -0.000002981 -0.000004231 -0.000040852 0.000004571 0.000013823 0.000022647 -0.000000224 -0.000013760 0.000025200 -0.000006457 -0.000038399 -0.000049267 -0.000115576 0.000115530 -0.000027677 -0.000083667 -0.000042668 -0.000004868 0.000000974 0.000024457 0.000030420 -0.000010122 0.000026677 -0.000012048 0.000013116 0.000004755 -0.000009110 -0.000255857 -0.000028669 -0.000030499 -0.000013996 -0.000006840 0.000007496 -0.000010200 -0.000002912 0.000016309 200.1255999999999 AuxInfo=1/0/N:13,12,11,9,10,8,4,5,6,7,2,3,1/E:(9,10)/CRV:1.3,2.3,9.1,10.1/rA:25SOOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s2s8;s3s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000123009 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H12O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1255999999999 0 1 AuxInfo=1/0/N:13,12,11,9,10,8,4,5,6,7,2,3,1/E:(9,10)/CRV:1.3,2.3,9.1,10.1/rA:25SOOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s2s8;s3s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5739.inp" -scrdir="/scratch/" chk=000123009-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 000123009 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 32 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000408 0.000120 0.024842 0.006679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.548073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.3378488966 162 372 162 56 56 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 25 25 25 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 0 0 200.1255999999999 AuxInfo=1/0/N:13,12,11,9,10,8,4,5,6,7,2,3,1/E:(9,10)/CRV:1.3,2.3,9.1,10.1/rA:25SOOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s2s8;s3s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.728794 0.000000 1.906759 4.854083 0.000000 3.296834 2.589091 3.008686 0.000000 1.763178 5.105849 2.821302 2.545762 0.000000 1.592270 7.140401 2.785851 4.727671 2.728828 0.000000 1.613609 5.890280 2.828296 3.645684 2.785796 2.808722 0.000000 3.597872 2.376769 2.480079 1.482926 3.431156 4.925865 4.008152 0.000000 4.968487 1.470954 3.851046 2.425693 4.801256 6.374873 5.036070 1.537875 0.000000 2.824136 3.765213 1.471720 2.448795 3.437622 4.080190 3.079251 1.532410 2.560348 0.000000 7.062432 1.483527 6.209119 3.935995 6.469998 8.528422 7.018975 3.749299 2.471490 4.985176 0.000000 7.951121 2.415927 7.242302 4.670401 7.065321 9.374905 8.021826 4.778318 3.760612 6.168104 1.504886 0.000000 8.742006 3.535796 8.248124 5.489143 7.772911 10.208117 8.665071 5.830715 4.833665 7.164840 2.525675 1.355449 0.000000 3.969672 2.711725 2.642470 2.111240 3.664227 5.053342 4.730977 1.107276 2.183080 2.173049 4.133002 4.981293 6.149535 0.000000 5.622881 2.135908 4.205936 3.394967 5.620634 6.910582 5.770176 2.193352 1.109052 2.947992 2.819770 4.136595 5.319177 2.468465 0.000000 5.058760 2.128021 4.162292 2.787125 5.065022 6.554461 4.766858 2.195511 1.111433 2.738985 2.685568 4.090066 4.945278 3.106927 1.812772 0.000000 2.799607 4.068392 2.132009 2.656413 3.563917 4.206746 2.445277 2.190635 2.877324 1.109264 5.126375 6.359534 7.202841 3.098595 3.437371 2.616664 0.000000 3.694380 4.157288 2.049298 3.414480 4.476370 4.737519 3.909596 2.179442 2.782754 1.106074 5.239128 6.526449 7.604043 2.570932 2.746183 2.975860 1.803134 0.000000 4.264491 1.977508 3.958788 0.997954 3.309157 5.674900 4.537580 2.009850 2.390811 3.271772 3.233052 3.770628 4.545377 2.493930 3.399390 2.808803 3.457837 4.120119 0.000000 7.087618 2.132591 6.402281 4.115018 6.601084 8.625947 6.792647 4.061916 2.751167 5.091945 1.109766 2.172879 2.671916 4.687718 3.246446 2.495796 4.991432 5.386881 3.482941 0.000000 7.593751 2.112624 6.500525 4.632882 7.166127 9.011863 7.582496 4.104210 2.684195 5.228373 1.111945 2.165731 3.228798 4.370770 2.572537 2.962312 5.463296 5.249672 4.060206 1.804702 0.000000 8.152283 2.702281 7.345151 4.893853 7.179397 9.476280 8.430491 4.927553 4.085154 6.401986 2.212376 1.098166 2.134482 4.883638 4.330252 4.659789 6.764503 6.728702 4.006724 3.126908 2.599413 0.000000 2.291116 4.056730 2.752327 1.500450 1.061689 3.559549 3.011582 2.569604 3.839672 2.924989 5.410588 6.017540 6.748505 2.911399 4.720780 4.138427 3.086069 3.997271 2.253484 5.560508 6.125049 6.162628 0.000000 9.525705 4.419636 9.086095 6.265488 8.420585 10.946112 9.528399 6.691335 5.794984 8.084240 3.524010 2.141295 1.095169 6.908898 6.262360 5.986915 8.168116 8.553925 5.284364 3.764627 4.150422 2.484769 7.428272 0.000000 8.794369 3.886378 8.410783 5.662764 7.928824 10.318982 8.515880 6.057194 4.995548 7.252335 2.792499 2.147146 1.097144 6.551751 5.552825 4.859292 7.124565 7.706660 4.781249 2.475863 3.528353 3.120578 6.916714 1.866416 0.000000 C6H12O6S 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 0 0 200.1255999999999 AuxInfo=1/0/N:13,12,11,9,10,8,4,5,6,7,2,3,1/E:(9,10)/CRV:1.3,2.3,9.1,10.1/rA:25SOOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s2s8;s3s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8009919 0.2378024 0.2261627 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= 5671 NPrTT= 28274 LenC2= 4952 LenP2D= 16043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.45D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1083.54223360586 -1083.34443452199 0.197799083873 -1083.32413540663 0.020299115357 -1083.21004907565 0.114086330980 -1084.10016551946 -0.890116443804 -1084.01253623982 0.087629279634 -1084.08687734288 -0.074341103054 -1084.11068790618 -0.023810563302 -1084.12372561999 -0.013037713814 -1084.12387929197 -0.000153671975 -1084.12393779841 -0.000058506448 -1084.12394425535 -0.000006456941 -1084.12405070376 -0.000106448401 -1084.12404950838 0.000001195372 -1084.12405093814 -0.000001429761 -1084.12405093145 0.000000006696 -1084.12405096734 -0.000000035888 -1084.12405098122 -0.000000013885 -1084.12405098180 -0.000000000575 -1084.12405098181 -0.000000000016 -1084.12405098183 -0.000000000012 -1084.12405098184 -0.000000000014 -1084.12405098 22 1.080014488501e+03 -4.475488652908e+03 1.351012264529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339022. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.61D-15 1.28D-09 XBig12= 2.25D+02 9.51D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.61D-15 1.28D-09 XBig12= 2.44D+02 3.86D+00. 75 vectors produced by pass 2 Test12= 7.61D-15 1.28D-09 XBig12= 1.59D+00 2.16D-01. 75 vectors produced by pass 3 Test12= 7.61D-15 1.28D-09 XBig12= 2.20D-03 1.01D-02. 52 vectors produced by pass 4 Test12= 7.61D-15 1.28D-09 XBig12= 3.13D-07 6.31D-05. 6 vectors produced by pass 5 Test12= 7.61D-15 1.28D-09 XBig12= 1.44D-11 4.11D-07. 3 vectors produced by pass 6 Test12= 7.61D-15 1.28D-09 XBig12= 2.17D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.245 5.848 104.114 -6.048 -1.918 91.123 247.992 9.883 217.906 -24.248 -12.904 218.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT904.700S 2017-08-27T10:50:09.000+02:00 -88.33598 -18.81423 -18.81210 -18.81108 -18.79855 -18.79690 -18.79528 -9.99684 -9.98931 -9.98307 -9.97984 -9.93628 -9.92587 -7.92477 -5.94441 -5.94361 -5.94227 -1.02695 -0.99280 -0.96381 -0.93337 -0.92122 -0.91376 -0.75557 -0.72940 -0.66820 -0.63415 -0.60657 -0.57258 -0.53707 -0.52181 -0.49550 -0.48806 -0.47629 -0.46027 -0.44522 -0.43513 -0.43024 -0.41529 -0.40561 -0.39312 -0.38802 -0.36668 -0.35016 -0.34246 -0.32490 -0.31611 -0.29209 -0.28422 -0.28007 -0.27251 -0.26592 -0.26546 -0.25750 -0.25218 -0.25102 -0.14279 -0.07766 -0.06519 -0.02478 0.00001 0.02858 0.04400 0.05303 0.06872 0.07969 0.08916 0.09555 0.10054 0.11127 0.12112 0.12709 0.13343 0.15335 0.15619 0.16239 0.17023 0.18837 0.19990 0.22113 0.23233 0.24120 0.26357 0.27213 0.28449 0.29207 0.29880 0.32246 0.33350 0.33517 0.34836 0.35013 0.36566 0.38499 0.40075 0.42519 0.43269 0.46635 0.46868 0.47995 0.52139 0.52970 0.54517 0.56943 0.58042 0.60873 0.62369 0.63420 0.65157 0.68286 0.72833 0.73487 0.74807 0.77132 0.78981 0.80557 0.80956 0.83207 0.83563 0.86377 0.87262 0.89371 0.89847 0.93510 0.95208 0.97683 0.98911 1.01515 1.04254 1.05974 1.08244 1.10761 1.12060 1.13552 1.16994 1.19691 1.25212 1.29905 1.32731 1.37522 1.39828 1.52855 1.61677 1.70845 1.76038 4.99175 5.00193 5.05379 7.13963 22.35134 22.42410 22.51241 22.55588 22.57757 22.65285 41.37345 41.39882 41.42071 41.45776 41.47986 41.52734 191.33879 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 24 25 S O O O O O O C C C C C C H H H H H H H H H H H H 1.193494 -0.322221 -0.376708 -0.569711 -0.553923 -0.472350 -0.498104 -0.003249 -0.274458 -0.342637 -0.303163 -0.060615 -0.542159 0.251762 0.215190 0.208285 0.260287 0.234338 0.411507 0.210488 0.207850 0.240566 0.433304 0.229647 0.222581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O O O C C C C C C 1.193494 -0.322221 -0.376708 -0.158203 -0.120619 -0.472350 -0.498104 0.248513 0.149016 0.151988 0.115174 0.179951 -0.089931 0.00000 -3.95819691e+00 1.26533312e+00 3.23458680e-01 1.52244579e+02 5.84779177e+00 1.04114195e+02 -6.04785585e+00 -1.91794659e+00 9.11226030e+01 -3.1754 0.0019 0.0019 0.0026 3.3227 4.3821 26.7197 47.2213 51.5664 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 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|A|A|A|A|A|A 26.4420 47.1904 51.4173 79.3703 90.3907 104.4823 143.7204 176.0103 187.6661 198.0268 230.0355 266.5909 298.0579 324.7161 347.1041 364.1991 395.6777 432.0607 453.4613 460.9541 483.9706 562.4989 601.9259 629.2744 643.2508 815.7965 862.6166 886.8869 896.3594 921.7841 928.0778 947.1524 966.4902 976.3529 1002.9159 1008.0038 1034.3805 1051.2720 1080.6539 1096.8662 1152.0778 1184.9387 1220.0482 1230.8097 1253.4742 1282.3963 1290.4756 1330.3776 1342.5746 1376.5641 1392.7606 1431.7177 1435.5777 1465.0379 1468.3438 1479.8965 1665.2930 2484.7292 2938.7357 2950.9465 2980.7121 3002.7841 3007.9394 3027.2983 3057.5281 3094.8300 3124.2030 3205.7036 3440.7605 6.0415 5.2410 3.0367 5.7554 2.8637 3.4403 4.4691 7.7498 8.5208 3.3912 3.3535 6.9231 8.1053 7.2704 12.0844 3.4096 5.8289 2.8302 2.2274 3.6059 6.9262 2.5582 1.1550 11.9197 1.7208 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