Gaussian 09 GINC-KIMIK2023 CBGUSER 000000627 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.06059999999997 0 1 AuxInfo=1/0/N:11,9,10,8,12,7,3,4,2,5,6,1/CRV:3.3,5.3,8.1,11.1/rA:22OOOO1OO1CCCC3CC3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s10;s5s6s11;s7;s8;s9;s9;s11;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13225.inp" -scrdir="/scratch/" chk=000000627.chk nprocshared=4 mem=7GB #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 000000627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 5 6 7 7 7 8 8 9 9 10 11 11 11 7 19 8 20 9 21 10 12 22 12 8 10 13 9 14 15 16 11 12 17 18 1.421 0.9726 1.4245 0.9719 1.4177 0.9724 1.2315 1.3595 0.981 1.2228 1.5363 1.5292 1.0955 1.5294 1.0969 1.0952 1.0959 1.5179 1.5084 1.0944 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 12 1 1 1 8 8 10 2 2 2 7 7 9 3 3 3 8 8 15 4 4 7 10 10 10 12 12 17 5 5 6 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 19 20 21 22 8 10 13 10 13 13 7 9 14 9 14 14 8 15 16 15 16 16 7 11 11 12 17 18 17 18 18 6 11 11 107.6747 107.9751 107.5336 111.8554 110.1333 108.3536 106.6136 114.1907 110.1393 107.0923 110.2938 108.0581 106.8458 115.1745 108.3346 107.7971 111.6883 108.5746 108.578 110.9594 110.4763 106.3844 121.2514 121.9014 116.8397 115.8706 107.638 107.9706 108.8451 106.9005 109.5113 122.9104 111.3518 125.727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 22 22 1 1 1 10 10 10 13 13 13 1 1 8 8 13 13 2 2 2 7 7 7 14 14 14 4 4 4 7 7 7 10 10 17 17 18 18 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 8 8 8 9 9 9 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 8 10 13 7 9 14 8 15 16 6 11 2 9 14 2 9 14 2 9 14 4 11 4 11 4 11 3 15 16 3 15 16 3 15 16 12 17 18 12 17 18 5 6 5 6 5 6 -55.8131 69.7401 -175.29 62.0526 -171.2499 -55.4888 -57.7289 179.6038 64.3336 -0.4274 -179.2968 65.0467 -57.5682 -178.3351 -57.1175 -179.7324 59.5007 -177.6436 59.7415 -61.0254 -6.3531 174.6217 116.7808 -62.2444 -121.0093 59.9655 174.5114 -64.1939 53.547 -61.6859 59.6088 177.3498 59.3738 -179.3315 -61.5905 32.243 -89.822 152.0416 -148.7386 89.1963 -28.94 178.2774 -0.5534 -60.3006 120.8685 57.8987 -120.9321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3950 LenP2D= 13737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.86D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00363 0.00434 0.00663 0.00879 0.01271 0.01404 0.02214 0.03295 0.03724 0.04320 0.04986 0.05195 0.05412 0.05806 0.05880 0.06307 0.06911 0.07323 0.07644 0.08281 0.09548 0.11570 0.13786 0.14016 0.15565 0.16202 0.16700 0.17990 0.19012 0.20008 0.20690 0.21872 0.23086 0.23914 0.24900 0.25917 0.27891 0.28522 0.29461 0.31831 0.33396 0.33865 0.34111 0.34121 0.34234 0.34336 0.34722 0.39747 0.41225 0.43938 0.48157 0.50860 0.51735 0.52392 0.52899 0.61560 0.82363 0.91919 1.05939 RFO step: Lambda=-1.54603254D-07. 1 2 3 0.00135918 0.00000124 0.00000000 0.00000115 0.00000011 0.00000011 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 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 2.75157 1.89684 2.76942 1.90175 2.77183 1.87202 2.37542 2.61627 1.88385 2.38197 2.97288 2.90187 2.09405 2.91152 2.09706 2.08183 2.09296 2.90894 2.85687 2.08031 2.09313 1.84101 1.90380 1.91209 1.92029 1.91441 1.96348 1.90479 1.93749 1.86777 1.87273 1.90222 1.85226 1.94949 1.93847 1.89856 1.92292 1.94238 1.83599 1.95819 1.92320 1.90114 1.90192 2.10447 2.11782 2.06089 1.93750 1.92706 1.88929 1.90642 1.88162 1.92140 2.11446 1.95862 2.21010 -0.29580 1.86982 -2.33686 1.17950 -3.01482 -0.91875 -1.20881 2.99185 0.92648 0.01415 -3.12354 0.59105 -1.44353 2.72042 -1.58965 2.65895 0.53971 2.65523 0.62065 -1.49859 2.97486 -0.16999 -1.15554 1.98280 0.87971 -2.26513 -3.12436 -1.09459 0.99093 -1.05933 0.97043 3.05596 1.04557 3.07534 -1.12232 1.59153 -0.52540 -2.62974 -1.54679 2.61947 0.51513 -2.59996 0.54579 -0.47096 2.67479 1.61666 -1.52077 -0.00001 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00010 0.00001 -0.00001 0.00004 0.00014 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00010 -0.00004 -0.00002 0.00006 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00015 -0.00006 -0.00009 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00007 0.00002 -0.00002 0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00010 0.00002 -0.00020 0.00005 0.00014 0.00004 0.00000 0.00010 -0.00001 0.00007 0.00017 -0.00032 0.00003 -0.00007 0.00004 -0.00001 0.00001 0.00021 -0.00007 -0.00002 -0.00008 0.00001 0.00002 -0.00008 -0.00009 -0.00004 -0.00007 -0.00005 0.00014 -0.00005 0.00006 0.00005 0.00011 -0.00005 -0.00003 0.00001 -0.00009 0.00010 -0.00016 -0.00011 0.00008 0.00006 0.00003 0.00022 -0.00010 -0.00013 -0.00001 -0.00013 -0.00014 -0.00004 -0.00011 0.00043 -0.00004 -0.00010 0.00014 0.00107 0.00117 0.00118 0.00087 0.00092 0.00085 0.00199 0.00195 0.00207 0.00005 -0.00007 -0.00073 -0.00087 -0.00075 -0.00071 -0.00085 -0.00073 -0.00083 -0.00097 -0.00085 -0.00032 -0.00035 -0.00032 -0.00035 -0.00027 -0.00030 0.00046 0.00037 0.00048 0.00056 0.00048 0.00059 0.00050 0.00041 0.00052 0.00010 0.00024 -0.00013 0.00012 0.00026 -0.00010 0.00075 0.00063 0.00056 0.00044 0.00100 0.00087 -0.00010 -0.00005 0.00001 -0.00008 0.00003 0.00003 0.00004 0.00002 0.00001 0.00002 0.00022 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00009 -0.00003 0.00007 -0.00003 -0.00004 0.00005 0.00001 -0.00017 0.00012 0.00005 -0.00007 0.00000 0.00008 -0.00006 0.00008 -0.00002 -0.00001 -0.00012 0.00013 0.00007 0.00009 -0.00007 -0.00004 -0.00003 -0.00001 0.00010 0.00000 -0.00010 -0.00002 0.00004 -0.00025 0.00017 0.00011 -0.00005 0.00001 -0.00001 -0.00001 -0.00012 -0.00025 -0.00004 0.00046 0.00046 0.00066 0.00085 0.00081 0.00080 -0.00009 0.00015 -0.00029 -0.00034 -0.00042 -0.00027 -0.00032 -0.00041 -0.00033 -0.00038 -0.00046 0.00004 -0.00034 -0.00015 -0.00053 -0.00014 -0.00052 0.00021 0.00035 0.00029 0.00018 0.00031 0.00025 0.00011 0.00024 0.00018 -0.00027 -0.00050 -0.00030 0.00012 -0.00011 0.00008 0.00093 0.00118 0.00108 0.00134 0.00118 0.00144 0.00000 -0.00003 -0.00019 -0.00003 0.00017 0.00007 0.00004 0.00012 0.00000 0.00009 0.00040 -0.00034 0.00004 -0.00008 0.00005 0.00000 0.00000 0.00023 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 -0.00003 -0.00008 -0.00021 0.00005 0.00000 0.00007 -0.00005 0.00014 -0.00001 0.00018 -0.00006 -0.00004 -0.00011 0.00005 0.00016 -0.00006 -0.00018 0.00004 0.00003 0.00001 0.00033 -0.00009 -0.00023 -0.00003 -0.00009 -0.00039 0.00013 0.00000 0.00038 -0.00002 -0.00011 0.00013 0.00096 0.00093 0.00113 0.00133 0.00138 0.00151 0.00284 0.00275 0.00287 -0.00004 0.00008 -0.00102 -0.00121 -0.00117 -0.00098 -0.00118 -0.00113 -0.00116 -0.00135 -0.00131 -0.00029 -0.00070 -0.00047 -0.00088 -0.00041 -0.00082 0.00067 0.00071 0.00077 0.00075 0.00079 0.00084 0.00061 0.00065 0.00071 -0.00017 -0.00026 -0.00043 0.00024 0.00015 -0.00001 0.00168 0.00181 0.00164 0.00177 0.00218 0.00231 2.75157 1.89681 2.76923 1.90172 2.77199 1.87209 2.37545 2.61639 1.88385 2.38207 2.97327 2.90153 2.09409 2.91144 2.09711 2.08183 2.09297 2.90917 2.85689 2.08026 2.09312 1.84099 1.90379 1.91206 1.92021 1.91420 1.96353 1.90479 1.93756 1.86772 1.87287 1.90221 1.85244 1.94942 1.93843 1.89845 1.92297 1.94254 1.83593 1.95801 1.92323 1.90117 1.90193 2.10479 2.11773 2.06066 1.93747 1.92697 1.88890 1.90655 1.88162 1.92178 2.11443 1.95851 2.21023 -0.29484 1.87075 -2.33573 1.18083 -3.01344 -0.91724 -1.20596 2.99460 0.92935 0.01411 -3.12346 0.59003 -1.44474 2.71925 -1.59064 2.65778 0.53858 2.65407 0.61930 -1.49990 2.97457 -0.17068 -1.15601 1.98192 0.87931 -2.26595 -3.12368 -1.09388 0.99170 -1.05859 0.97122 3.05680 1.04618 3.07599 -1.12162 1.59136 -0.52566 -2.63017 -1.54654 2.61962 0.51512 -2.59828 0.54760 -0.46932 2.67656 1.61884 -1.51846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000033 0.006919 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.318590e-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 3 4 5 5 6 7 7 7 8 8 9 9 10 11 11 11 7 19 8 20 9 21 10 12 22 12 8 10 13 9 14 15 16 11 12 17 18 1.4561 1.0038 1.4655 1.0064 1.4668 0.9906 1.257 1.3845 0.9969 1.2605 1.5732 1.5356 1.1081 1.5407 1.1097 1.1017 1.1075 1.5393 1.5118 1.1009 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 12 1 1 1 8 8 10 2 2 2 7 7 9 3 3 3 8 8 15 4 4 7 10 10 10 12 12 17 5 5 6 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 19 20 21 22 8 10 13 10 13 13 7 9 14 9 14 14 8 15 16 15 16 16 7 11 11 12 17 18 17 18 18 6 11 11 105.4819 109.08 109.5546 110.0243 109.6874 112.499 109.1367 111.0101 107.0152 107.2997 108.9891 106.1266 111.6973 111.0664 108.7796 110.1754 111.2901 105.1947 112.196 110.1911 108.9272 108.9721 120.5772 121.3422 118.0803 111.0107 110.4122 108.2485 109.2299 107.8088 110.0883 121.1495 112.2206 126.6294 -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 = 0.0002|-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 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 19 19 19 20 20 20 21 21 21 22 22 1 1 1 10 10 10 13 13 13 1 1 8 8 13 13 2 2 2 7 7 7 14 14 14 4 4 4 7 7 7 10 10 17 17 18 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 7 7 7 8 8 8 9 9 9 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 8 10 13 7 9 14 8 15 16 6 11 2 9 14 2 9 14 2 9 14 4 11 4 11 4 11 3 15 16 3 15 16 3 15 16 12 17 18 12 17 18 5 6 5 6 5 -16.9479 107.1331 -133.8924 67.5805 -172.7363 -52.6406 -69.2595 171.4204 53.0831 0.8108 -178.9656 33.8647 -82.7082 155.8684 -91.0803 152.3468 30.9234 152.1335 35.5606 -85.8628 170.4468 -9.7396 -66.2076 113.6061 50.4039 -129.7824 -179.0125 -62.7155 56.7763 -60.6954 55.6015 175.0933 59.9068 176.2037 -64.3045 91.1878 -30.1032 -150.6731 -88.6244 150.0846 29.5147 -148.967 31.2715 -26.9842 153.2542 92.6279 -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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:11,9,10,8,12,7,3,4,2,5,6,1/CRV:3.3,5.3,8.1,11.1/rA:22OOOO1OO1CCCC3CC3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s10;s5s6s11;s7;s8;s9;s9;s11;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899773 0.000000 3.557197 3.653170 0.000000 2.635477 3.519231 5.449449 0.000000 6.064293 5.887206 6.932025 4.239675 0.000000 5.036018 5.663123 7.016635 2.782023 2.269333 0.000000 1.420953 2.430517 3.042724 2.410163 4.909973 4.323117 0.000000 2.425333 1.424454 2.439582 3.496937 5.456682 5.357786 1.536327 0.000000 2.979284 2.391419 1.417679 4.817704 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.13228 0.85950 0.94489 0.90328 1.29826 1.03428 1.13450 0.48649 0.26296 0.34040 1.13229 0.85949 0.94349 0.90501 1.10350 1.28283 1.07948 0.31751 0.47205 0.31574 1.13230 0.85953 0.94717 0.89291 1.28750 1.04829 1.12708 0.48773 0.24388 0.37958 1.13255 0.85909 0.98392 0.85026 1.29198 1.12458 0.95219 0.37752 0.21743 0.32322 1.13228 0.85945 0.95104 0.86735 1.05082 1.16604 1.26238 0.23861 0.37142 0.49922 1.13252 0.85915 0.98049 0.84018 1.25703 1.12394 1.00614 0.36951 0.26735 0.33811 1.17434 0.81398 0.74226 0.55220 0.86337 0.79469 0.94144 0.02424 0.04937 0.20672 1.17440 0.81404 0.74946 0.54166 0.92695 0.88232 0.76526 0.12222 0.14879 0.06686 1.17431 0.81418 0.74360 0.59941 0.89750 0.92202 0.80439 0.10400 0.19687 0.08887 1.17459 0.81382 0.78731 0.36637 0.91373 0.87193 0.68925 0.05622 0.04381 0.16629 1.17414 0.81411 0.72910 0.64179 0.87271 0.92621 0.94025 0.11330 0.15342 0.20505 1.17456 0.81398 0.80660 0.19119 0.90451 0.81414 0.74904 0.13481 0.07173 0.17110 0.51213 0.22573 0.52694 0.28208 0.51399 0.23659 0.51879 0.25908 0.50630 0.22843 0.50853 0.22566 0.49009 0.15738 0.49830 0.14816 0.50098 0.16713 0.47502 0.13390 1.4308 5.6004 2.6190 6.3459 -73.8605 -72.7951 -73.4099 7.3779 -3.5486 -3.3835 -0.5053 0.5601 -0.0547 7.3779 -3.5486 -3.3835 92.3668 3.7663 1.6382 -15.8052 32.0293 19.3790 28.4773 -0.6687 1.3388 -7.0685 -2193.0204 -515.8688 -288.7404 222.7347 -64.1200 -27.6122 -25.5699 5.9649 -1.6513 -471.6403 -524.2020 -144.2943 5.2376 -15.7626 -1.2163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:11,9,10,8,12,7,3,4,2,5,6,1/CRV:3.3,5.3,8.1,11.1/rA:22OOOO1OO1CCCC3CC3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s10;s5s6s11;s7;s8;s9;s9;s11;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.664450 0.000000 3.910066 3.721500 0.000000 3.649286 4.050872 4.254784 0.000000 4.723156 4.936477 7.535577 4.253761 0.000000 3.516638 2.752211 5.828165 3.655955 2.304556 0.000000 1.456067 2.474467 3.003665 2.429407 4.729716 3.397330 0.000000 2.477580 1.465512 2.483212 3.090009 5.284454 3.380408 1.573178 0.000000 3.208992 2.403296 1.466788 4.280821 6.789708 4.847184 2.567321 1.540708 0.000000 2.487859 3.288361 4.145316 1.257017 3.682103 2.920940 1.535601 2.562270 3.865547 0.000000 2.826735 3.889943 5.553550 2.441852 2.405271 2.479562 2.636855 3.684423 5.068463 1.539346 0.000000 3.495604 3.623424 6.177240 3.269335 1.384470 1.260486 3.405742 3.906301 5.405981 2.514731 1.511790 0.000000 2.099038 3.358072 2.475853 2.665306 5.657479 4.478463 1.108126 2.173266 2.592265 2.144306 3.392551 4.389448 0.000000 3.387240 2.140489 2.749049 2.675466 5.279978 3.451273 2.197816 1.109717 2.187378 2.594239 3.842426 3.973442 2.673882 0.000000 2.912110 2.671359 2.052358 4.900947 7.053075 5.172761 2.773348 2.181538 1.101658 4.261760 5.283654 5.683054 2.762801 3.100046 0.000000 4.117625 2.604937 2.146056 5.017220 7.315762 5.198879 3.520774 2.169665 1.107549 4.688249 5.846552 5.953874 3.663241 2.539086 1.798241 0.000000 3.798284 4.942336 6.298586 2.634793 2.469582 3.298428 3.510719 4.618356 5.984299 2.182548 1.100852 2.143283 4.070955 4.626797 6.248170 6.785241 0.000000 2.323353 4.013108 5.686043 3.268040 2.918070 2.966851 2.696033 3.927484 5.144765 2.159692 1.107636 2.129940 3.399318 4.364623 5.124752 5.994590 1.810067 0.000000 1.003765 1.987858 4.093207 4.162223 4.746064 3.193129 1.976853 2.338587 3.059678 3.016744 3.261334 3.497955 2.791536 3.329460 2.720613 3.764623 4.329426 2.839145 0.000000 2.910118 1.006362 4.485165 3.813337 4.041430 1.785796 2.712488 2.030936 3.290458 3.048132 3.361491 2.790028 3.746069 2.374544 3.621602 3.504438 4.380088 3.626945 2.300818 0.000000 4.562777 4.040136 0.990629 4.133122 7.662865 5.965248 3.435747 2.746305 2.026202 4.294647 5.783388 6.337788 2.976232 2.601514 2.884500 2.384755 6.449941 6.091625 4.731286 4.696298 0.000000 5.320922 5.119160 8.042510 4.962697 0.996890 2.382126 5.355523 5.675765 7.175931 4.420289 3.276560 1.963603 6.352126 5.637279 7.460033 7.574238 3.443579 3.755151 5.172542 4.152744 8.139563 0.000000 1.6574805 0.5405473 0.4857278 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= 137 137 138 138 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4012 LenP2D= 14020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.84D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.783271894977 -684.876286182372 -0.093014287395 -684.988753095475 -0.112466913103 -684.150302787326 0.838450308149 -685.048598135755 -0.898295348429 -685.124042030293 -0.075443894538 -685.127706621372 -0.003664591079 -685.128218338836 -0.000511717464 -685.128238959159 -0.000020620324 -685.128249068784 -0.000010109625 -685.128199263294 0.000049805490 -685.128199327439 -0.000000064145 -685.128199365967 -0.000000038528 -685.128199390811 -0.000000024844 -685.128199405520 -0.000000014709 -685.128199405674 -0.000000000154 -685.128199405705 -0.000000000031 -685.128199405713 -0.000000000008 -685.128199406 18 6.830443042499e+02 -3.102285690828e+03 9.877102107986e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62902808e-01 2.20335210e+00 1.03040205e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012412039 -0.005601291 -0.021110634 -0.017417318 -0.019018452 0.017384036 -0.003017481 -0.000654464 -0.028925138 0.005772908 -0.028666745 0.008970046 -0.001656732 0.031936988 0.009891957 0.020204157 -0.027991595 -0.012916108 -0.002728980 -0.002810803 -0.008011608 0.006786393 0.020365974 -0.006297816 -0.005604136 -0.015050014 0.016131167 0.004396854 0.017597693 0.002026855 -0.005288702 0.005107173 -0.008283748 -0.016807378 -0.008494084 0.003079101 -0.003400587 0.004684204 -0.006874486 0.004235543 0.015217689 -0.004186835 0.000940902 -0.003895925 -0.005593014 0.000479601 0.000689820 0.013476034 -0.000086032 0.008207644 0.006864048 -0.002723770 0.010528676 0.002130284 -0.001332773 -0.012354241 0.013775039 0.013605356 -0.004225172 0.012693582 0.004970802 0.017298415 -0.001502277 0.011083412 -0.002871491 -0.002720487 0.031936988 0.012163664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.170432909653 -685.170451966637 -0.000019056985 -685.170451572828 0.000000393810 -685.170452183757 -0.000000610929 -685.170452194382 -0.000000010625 -685.170452214676 -0.000000020294 -685.170452214875 -0.000000000200 -685.170452214881 -0.000000000006 -685.170452214892 -0.000000000010 -685.170452215 9 6.822264401019e+02 -3.133293612145e+03 1.003914404379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.847829 -18.808277 -18.784402 -18.774603 -18.772301 -18.769539 -10.083081 -10.014904 -9.973709 -9.967889 -9.952743 -9.943043 -1.058195 -0.983393 -0.974887 -0.959955 -0.937937 -0.926479 -0.742472 -0.708259 -0.651756 -0.605776 -0.560706 -0.507922 -0.494979 -0.486702 -0.471274 -0.462227 -0.450883 -0.440543 -0.420878 -0.416893 -0.396693 -0.376795 -0.370056 -0.368047 -0.354783 -0.346245 -0.313960 -0.308623 -0.291568 -0.283081 -0.273201 -0.257669 -0.249165 -0.232683 -0.215517 -0.097233 -0.088785 0.007375 0.017671 0.043704 0.079729 0.092903 0.103143 0.116377 0.124958 0.129244 0.136459 0.139062 0.146640 0.160365 0.175296 0.178085 0.187697 0.208313 0.211090 0.223453 0.240894 0.244931 0.275329 0.284071 0.324212 0.330980 0.343255 0.344362 0.357870 0.372150 0.387045 0.395679 0.402324 0.414886 0.430258 0.444543 0.451582 0.483300 0.519694 0.539773 0.571722 0.602810 0.611257 0.627460 0.637101 0.656010 0.696014 0.709928 0.746853 0.751113 0.784375 0.791144 0.808949 0.823333 0.829849 0.855594 0.881881 0.903090 0.915296 0.941104 0.956475 0.993778 1.000556 1.012934 1.018188 1.022300 1.048848 1.108459 1.124604 1.141496 1.167619 1.203802 1.271622 1.330935 1.531931 1.591582 1.624385 1.647150 1.738178 1.751949 22.314663 22.421905 22.503705 22.579362 22.592144 22.617722 41.410668 41.456458 41.480399 41.501721 41.521279 41.541790 29.115790 29.117023 29.116732 29.117979 29.119131 29.118059 15.958582 15.955766 15.959418 15.957529 15.958742 15.953562 2.511922 2.591246 2.831744 2.433964 2.563592 2.686216 1.650823 1.765907 1.724903 1.846177 1.704067 1.740872 1.669471 1.777270 1.295708 1.448163 1.836824 1.728430 1.709490 1.744664 1.732202 2.060545 1.668264 1.926872 1.626035 1.934250 2.411446 2.175068 2.168512 2.117891 2.401783 2.283170 2.270660 2.272049 2.354710 2.136139 2.267569 1.683140 1.744395 1.646071 1.799242 1.668856 1.596756 1.788677 1.778668 1.623132 1.862149 1.728912 1.670343 1.626159 1.800953 1.977681 1.491113 2.217918 1.532338 1.702481 1.880802 1.748859 1.521551 1.606278 1.725505 1.998046 1.968028 2.224353 2.072034 1.933674 2.590160 1.872379 2.503491 1.828846 2.024769 2.777563 2.007245 2.839339 1.833985 2.520786 2.526135 2.380086 2.547504 2.410942 2.507289 2.567464 2.626873 2.488372 2.749145 2.640560 2.670726 2.793975 2.708034 2.929270 3.076945 2.932778 2.847270 2.783556 2.912027 2.630435 2.773846 2.880322 2.932415 2.939106 2.913335 2.775257 2.816546 2.641408 2.657156 2.730268 2.729044 2.980010 2.901168 2.850326 4.823712 4.848221 5.070747 5.064841 5.007913 5.154685 57.410013 57.410340 57.411395 57.388427 57.376797 57.387084 105.855250 105.853212 105.844322 105.846931 105.847176 105.841752 6.822264401019D+02 PT4437.500S 2017-04-13T04:25:19.000+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 O O O O O O C C C C C C H H H H H H H H H H -0.396830 -0.411391 -0.405980 -0.112748 -0.398623 -0.174406 -0.162618 -0.191973 -0.345162 0.116694 -0.570074 0.168330 0.262139 0.190982 0.249419 0.222127 0.265266 0.265813 0.352531 0.353540 0.331889 0.391075 0.00000 -18.76954 -10.08308 -10.01490 -9.97371 -9.96789 -9.95274 -9.94304 -1.05820 -0.98339 -0.97489 -0.95995 -0.93794 -0.92648 -0.74247 -0.70826 -0.65176 -0.60578 -0.56071 -0.50792 -0.49498 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.13234 0.85947 0.94321 0.91477 1.31680 1.01564 1.11044 0.52337 0.24026 0.39743 1.13232 0.85950 0.93887 0.92429 1.11234 1.04679 1.28696 0.32868 0.34165 0.50346 1.13237 0.85949 0.94834 0.90654 1.29299 1.04892 1.09107 0.51534 0.31759 0.31935 1.13256 0.85911 0.98107 0.85827 1.34455 1.00456 1.01179 0.43248 0.27632 0.27409 1.13238 0.85935 0.95841 0.88325 1.05923 1.16904 1.21666 0.27330 0.38502 0.44945 1.13247 0.85927 0.96593 0.86003 1.20879 1.10932 1.07861 0.39767 0.30381 0.37513 1.17441 0.81403 0.74151 0.58345 0.90168 0.88413 0.78147 0.10372 0.12920 0.05760 1.17450 0.81405 0.74728 0.55767 0.87590 0.73060 0.92583 0.06596 0.07698 0.20226 1.17441 0.81418 0.74545 0.61203 0.85048 0.75122 0.98433 0.09672 0.06842 0.25670 1.17472 0.81377 0.79672 0.38780 0.91939 0.75083 0.75520 0.04692 0.09951 0.09747 1.17417 0.81417 0.72814 0.68437 0.90069 0.88846 0.93373 0.11983 0.14742 0.18741 1.17471 0.81397 0.81553 0.22640 0.78988 0.85923 0.75961 0.04136 0.12085 0.14830 0.50270 0.21211 0.51417 0.24956 0.51354 0.24815 0.51256 0.25891 0.50143 0.21371 0.49182 0.19412 0.46653 0.16694 0.45758 0.14931 0.48863 0.16751 0.46907 0.14241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C H H H H H H H H H H -0.453731 -0.474875 -0.431995 -0.174798 -0.386097 -0.291023 -0.171204 -0.171021 -0.353951 0.157679 -0.578375 0.250148 0.285187 0.236271 0.238313 0.228538 0.284864 0.314055 0.366532 0.393103 0.343858 0.388522 0.00000 1.05303336e+00 -5.86011302e-01 6.01455722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6765 -1.4895 1.5287 3.4234 -64.1382 -76.7943 -72.2208 -3.4815 -5.0240 -0.8156 6.9129 -5.7432 -1.1697 -3.4815 -5.0240 -0.8156 84.3907 -81.1201 -14.9853 24.3258 -50.1301 31.9130 10.8552 -29.4369 -21.4489 -20.2870 -2033.1878 -630.5058 -329.0807 6.8765 -71.9621 37.5298 -21.8935 -56.1421 6.7676 -406.2941 -326.4693 -152.3279 16.7621 -28.7039 1.7080 0 -685.1704522 4.353E-9 4.661E-5 5.1395715,-4.2699426,-0.8696289,-2.5884254,-3.7352443,-0.6063977 C01 [X(C6H10O6)] 1.0530334 -0.5860113 0.6014557 @ -0.000031163 0.000009533 -0.000003918 0.000013956 0.000014185 -0.000022784 -0.000038155 0.000010471 0.000000737 0.000082844 0.000036388 0.000125326 0.000007507 0.000004782 -0.000009141 -0.000035143 -0.000042209 -0.000009819 0.000142150 0.000022506 -0.000020048 -0.000098317 -0.000162235 0.000034208 0.000060423 0.000022494 -0.000012013 -0.000109449 0.000075935 -0.000141309 0.000036567 -0.000001118 0.000016850 0.000013233 -0.000014019 0.000044837 -0.000012706 0.000007235 0.000006587 0.000028437 -0.000001640 -0.000003450 -0.000000619 -0.000003994 -0.000006385 -0.000011613 -0.000000067 -0.000008991 -0.000012013 0.000009040 0.000003023 -0.000021296 -0.000001105 -0.000000521 0.000033900 0.000027319 -0.000007229 -0.000058045 -0.000015089 0.000009673 0.000012197 0.000007662 0.000016813 -0.000002694 -0.000006074 -0.000012444 168.06059999999997 AuxInfo=1/0/N:11,9,10,8,12,7,3,4,2,5,6,1/CRV:3.3,5.3,8.1,11.1/rA:22OOOO1OO1CCCC3CC3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s10;s5s6s11;s7;s8;s9;s9;s11;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000000627 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:11,9,10,8,12,7,3,4,2,5,6,1/CRV:3.3,5.3,8.1,11.1/rA:22OOOO1OO1CCCC3CC3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s10;s5s6s11;s7;s8;s9;s9;s11;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14993.inp" -scrdir="/scratch/" chk=000000627-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 000000627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000233 0.000073 0.061676 0.016966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.000775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.9822924285 140 328 140 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:11,9,10,8,12,7,3,4,2,5,6,1/CRV:3.3,5.3,8.1,11.1/rA:22OOOO1OO1CCCC3CC3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s10;s5s6s11;s7;s8;s9;s9;s11;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.664450 0.000000 3.910066 3.721501 0.000000 3.649287 4.050872 4.254783 0.000000 4.723156 4.936477 7.535576 4.253761 0.000000 3.516638 2.752211 5.828165 3.655955 2.304556 0.000000 1.456067 2.474467 3.003665 2.429407 4.729715 3.397330 0.000000 2.477580 1.465512 2.483211 3.090010 5.284454 3.380408 1.573178 0.000000 3.208992 2.403297 1.466788 4.280821 6.789708 4.847184 2.567322 1.540708 0.000000 2.487860 3.288361 4.145316 1.257017 3.682103 2.920941 1.535601 2.562271 3.865548 0.000000 2.826736 3.889943 5.553550 2.441852 2.405271 2.479562 2.636855 3.684424 5.068464 1.539346 0.000000 3.495604 3.623423 6.177240 3.269335 1.384471 1.260486 3.405741 3.906301 5.405981 2.514731 1.511791 0.000000 2.099038 3.358072 2.475853 2.665306 5.657478 4.478463 1.108126 2.173266 2.592265 2.144306 3.392551 4.389447 0.000000 3.387241 2.140489 2.749049 2.675466 5.279978 3.451272 2.197817 1.109718 2.187379 2.594240 3.842427 3.973441 2.673883 0.000000 2.912110 2.671359 2.052358 4.900948 7.053075 5.172761 2.773348 2.181538 1.101658 4.261760 5.283655 5.683054 2.762801 3.100046 0.000000 4.117624 2.604937 2.146056 5.017220 7.315761 5.198879 3.520774 2.169665 1.107549 4.688249 5.846552 5.953873 3.663241 2.539086 1.798241 0.000000 3.798285 4.942336 6.298586 2.634794 2.469582 3.298428 3.510719 4.618357 5.984300 2.182548 1.100852 2.143283 4.070955 4.626797 6.248171 6.785241 0.000000 2.323354 4.013109 5.686043 3.268041 2.918070 2.966851 2.696033 3.927485 5.144765 2.159692 1.107637 2.129940 3.399318 4.364624 5.124753 5.994590 1.810068 0.000000 1.003766 1.987857 4.093207 4.162224 4.746064 3.193129 1.976853 2.338587 3.059677 3.016745 3.261335 3.497954 2.791536 3.329460 2.720613 3.764622 4.329427 2.839146 0.000000 2.910118 1.006361 4.485165 3.813337 4.041430 1.785796 2.712489 2.030936 3.290458 3.048133 3.361492 2.790028 3.746069 2.374544 3.621602 3.504437 4.380089 3.626946 2.300818 0.000000 4.562778 4.040136 0.990629 4.133122 7.662865 5.965248 3.435748 2.746305 2.026202 4.294647 5.783388 6.337789 2.976233 2.601515 2.884500 2.384755 6.449942 6.091626 4.731287 4.696298 0.000000 5.320922 5.119159 8.042509 4.962697 0.996890 2.382126 5.355522 5.675765 7.175931 4.420288 3.276559 1.963603 6.352125 5.637278 7.460032 7.574237 3.443578 3.755150 5.172542 4.152744 8.139563 0.000000 C6H10O6 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 0 168.06059999999997 AuxInfo=1/0/N:11,9,10,8,12,7,3,4,2,5,6,1/CRV:3.3,5.3,8.1,11.1/rA:22OOOO1OO1CCCC3CC3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s10;s5s6s11;s7;s8;s9;s9;s11;s11;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6574802 0.5405473 0.4857278 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= 4278 NPrTT= 22018 LenC2= 4012 LenP2D= 14020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.84D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.870138391297 -684.957679706592 -0.087541315295 -685.068037152255 -0.110357445662 -684.184832290855 0.883204861400 -685.071553258464 -0.886720967609 -685.168540134605 -0.096986876141 -685.170146278747 -0.001606144142 -685.170297453031 -0.000151174284 -685.170356194990 -0.000058741959 -685.170364106293 -0.000007911303 -685.170410539575 -0.000046433283 -685.170410575977 -0.000000036402 -685.170410676557 -0.000000100580 -685.170410738473 -0.000000061916 -685.170410753551 -0.000000015079 -685.170410753808 -0.000000000256 -685.170410753831 -0.000000000023 -685.170410753834 -0.000000000004 -685.170410754 18 6.822266967686e+02 -3.133293847819e+03 1.003914447868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 1.17D+02 4.31D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 3.72D+01 2.36D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 9.88D-02 3.38D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 7.10D-05 1.00D-03. 45 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 9.54D-09 8.76D-06. 4 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 1.03D-12 1.42D-07. 1 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 3.48D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.432 -1.109 81.619 -2.640 -1.041 68.726 153.356 -6.807 154.606 -7.392 -7.021 126.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT751S 2017-04-13T04:28:37.000+02:00 -18.84782 -18.80825 -18.78441 -18.77462 -18.77230 -18.76953 -10.08307 -10.01490 -9.97370 -9.96789 -9.95274 -9.94304 -1.05819 -0.98339 -0.97488 -0.95996 -0.93794 -0.92648 -0.74247 -0.70826 -0.65176 -0.60577 -0.56071 -0.50792 -0.49498 -0.48669 -0.47127 -0.46223 -0.45088 -0.44054 -0.42088 -0.41689 -0.39669 -0.37679 -0.37006 -0.36805 -0.35479 -0.34625 -0.31395 -0.30863 -0.29157 -0.28308 -0.27319 -0.25767 -0.24917 -0.23268 -0.21552 -0.09724 -0.08878 0.00738 0.01768 0.04370 0.07973 0.09290 0.10314 0.11638 0.12497 0.12924 0.13645 0.13906 0.14665 0.16037 0.17529 0.17809 0.18769 0.20832 0.21110 0.22345 0.24090 0.24493 0.27535 0.28408 0.32428 0.33095 0.34327 0.34436 0.35788 0.37216 0.38701 0.39569 0.40233 0.41491 0.43028 0.44454 0.45158 0.48332 0.51970 0.53977 0.57173 0.60283 0.61126 0.62746 0.63710 0.65602 0.69602 0.70994 0.74686 0.75112 0.78439 0.79114 0.80894 0.82335 0.82985 0.85561 0.88189 0.90309 0.91529 0.94109 0.95646 0.99377 1.00054 1.01292 1.01818 1.02230 1.04885 1.10846 1.12461 1.14149 1.16761 1.20379 1.27161 1.33093 1.53194 1.59158 1.62438 1.64715 1.73817 1.75194 22.31467 22.42191 22.50371 22.57936 22.59215 22.61773 41.41067 41.45645 41.48041 41.50171 41.52128 41.54179 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C H H H H H H H H H H -0.453700 -0.474909 -0.432000 -0.174783 -0.386112 -0.291083 -0.171309 -0.170837 -0.353946 0.157601 -0.578216 0.250230 0.285180 0.236200 0.238306 0.228541 0.284831 0.314014 0.366525 0.393092 0.343861 0.388514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.087175 -0.081817 -0.088139 -0.174783 0.002402 -0.291083 0.113871 0.065362 0.112901 0.157601 0.020629 0.250230 0.00000 -1.13017591e+00 -5.21491523e-01 -5.14647161e-01 1.05431653e+02 -1.10930529e+00 8.16185417e+01 -2.64000029e+00 -1.04142470e+00 6.87261481e+01 -17.1659 -5.3992 0.0006 0.0010 0.0011 2.2887 25.0595 65.3893 71.9509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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