Gaussian 09 GINC-KIMIK2024 CBGUSER 000146903 EM64L-G09RevD.01 20-Jul-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 176.08259999999996 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,2,1,3,4,5/CRV:6.3,7.3,8.3,9.1,11.1,13.1/rA:25OO1O1OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s9;s1s3s10;s4s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32272.inp" -scrdir="/scratch/" chk=000146903.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 000146903 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 24 11 12 13 25 13 7 8 14 15 9 16 17 10 18 19 11 20 21 12 22 23 13 1.3589 0.981 1.2215 1.2231 1.3391 0.9809 1.2139 1.5344 1.5314 1.0969 1.0973 1.5294 1.0975 1.0974 1.5301 1.097 1.0972 1.5119 1.0959 1.0958 1.5127 1.0956 1.0959 1.5005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 12 13 7 7 7 8 8 14 6 6 6 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 2 2 9 1 1 3 4 4 5 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 24 25 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 13 13 3 10 10 5 11 11 111.8648 112.284 114.0517 109.0464 108.6452 109.2612 108.9006 106.6766 114.1475 108.9363 109.1231 108.9022 109.2925 106.1324 112.3702 109.5473 109.2958 109.6414 109.3235 106.4882 113.6894 109.2671 109.2587 107.9022 108.0479 108.5524 113.2196 109.622 109.368 108.01 107.7139 108.8033 126.3343 117.0739 116.5062 123.0177 111.4202 125.5516 128.0858 109.6761 122.177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 24 24 25 25 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 20 20 21 21 8 8 22 22 23 23 2 2 9 9 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 3 10 5 11 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 2 13 2 13 2 13 1 3 1 3 1 3 4 5 4 5 -0.4164 -179.2989 -1.2578 -178.4297 -176.3199 -54.3723 61.0871 61.2519 -176.8005 -61.3411 -54.6539 67.2937 -177.2469 176.866 -61.004 55.3175 -60.8235 61.3065 177.628 55.3411 177.4711 -66.2074 178.7009 58.1064 -60.524 56.7346 -63.8599 177.5097 -58.7986 -179.3931 61.9765 -177.0022 62.3258 -56.8864 60.9212 -59.7508 -178.963 -55.4695 -176.1415 64.6463 -3.0929 -179.6124 118.2661 -58.2534 -124.5452 58.9353 176.249 -2.5993 -62.1693 118.9824 55.1945 -123.6538 -0.0053 -177.3756 176.8462 -0.5241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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= 5253 NPrTT= 26874 LenC2= 4445 LenP2D= 14980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.19D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00312 0.00352 0.00377 0.00537 0.00603 0.00758 0.02229 0.02480 0.02852 0.03510 0.03524 0.03534 0.03616 0.04010 0.04443 0.04761 0.04803 0.04825 0.04904 0.05010 0.05222 0.08233 0.08275 0.08302 0.09126 0.09679 0.12146 0.12163 0.12181 0.13217 0.13271 0.14324 0.16199 0.21656 0.21821 0.21859 0.21877 0.22057 0.22785 0.23809 0.24986 0.25000 0.25305 0.27678 0.28999 0.29212 0.29297 0.29652 0.30213 0.31154 0.33484 0.33898 0.33969 0.33985 0.33993 0.34017 0.34023 0.34120 0.34144 0.34179 0.34331 0.43237 0.50992 0.51490 0.56362 0.84780 0.93596 0.96009 RFO step: Lambda=-4.60349288D-07. 1 2 3 0.00152529 0.00000263 0.00000000 0.00000164 0.00000098 0.00000098 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 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.65728 1.88196 2.36514 2.36199 2.61612 1.88336 2.36720 2.91840 2.91800 2.09839 2.09841 2.90679 2.09195 2.09202 2.91037 2.09124 2.09156 2.86800 2.09842 2.09793 2.86497 2.09421 2.09330 2.93448 1.90354 1.91621 1.96267 1.91083 1.91061 1.91051 1.91084 1.85528 1.95714 1.91801 1.91785 1.91027 1.91019 1.84713 1.95535 1.91863 1.91771 1.90987 1.91014 1.84911 1.98332 1.94388 1.94541 1.88317 1.88485 1.81410 1.97551 1.93844 1.94129 1.87907 1.88218 1.84097 2.17883 2.11184 1.99252 2.12492 1.93559 2.22267 2.16052 1.96342 2.15924 -0.00384 3.13902 0.00117 3.13980 3.14038 -1.01398 1.01177 1.01259 3.14141 -1.11602 -1.01474 1.11408 3.13984 3.14028 -1.01538 1.01306 -1.01492 1.11260 3.14104 1.01235 3.13987 -1.11488 3.13832 1.00711 -1.01028 1.00509 -1.12612 3.13968 -1.01190 3.14008 1.12270 3.13224 1.01611 -1.02867 0.99970 -1.11642 3.12198 -1.01940 -3.13552 1.10288 -0.00767 3.13308 2.15683 -0.98561 -2.17539 0.96535 3.11143 -0.02880 -1.02248 2.12047 0.95628 -2.18396 -0.00184 3.13680 3.14057 -0.00398 0.00006 0.00003 0.00007 -0.00001 0.00010 0.00006 0.00003 0.00000 0.00004 0.00002 0.00001 0.00008 0.00000 0.00001 0.00002 0.00001 0.00000 0.00007 -0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00004 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00003 0.00000 0.00007 -0.00007 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00009 -0.00006 0.00008 -0.00006 0.00008 -0.00007 -0.00006 0.00008 -0.00009 0.00005 0.00007 -0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00006 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00004 0.00006 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00003 0.00010 -0.00008 0.00001 -0.00005 0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00003 0.00005 0.00145 -0.00156 -0.00153 0.00153 0.00006 0.00005 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00015 -0.00008 -0.00011 -0.00012 -0.00004 -0.00007 -0.00011 -0.00004 -0.00007 -0.00009 -0.00004 -0.00007 -0.00007 -0.00002 -0.00004 -0.00005 0.00000 -0.00003 0.00002 -0.00011 -0.00010 -0.00003 -0.00016 -0.00015 -0.00004 -0.00018 -0.00016 -0.00047 0.00050 -0.00053 0.00044 -0.00047 0.00050 0.00158 -0.00164 0.00165 -0.00157 0.00167 -0.00156 -0.00113 0.00193 -0.00205 0.00100 0.00020 0.00006 0.00009 -0.00006 0.00024 0.00011 0.00000 0.00001 0.00015 0.00005 0.00003 0.00032 0.00001 0.00002 0.00010 0.00002 0.00000 0.00032 -0.00007 -0.00003 0.00017 -0.00006 0.00001 0.00000 0.00002 0.00030 0.00006 -0.00011 0.00007 -0.00007 0.00008 -0.00004 -0.00003 0.00002 -0.00009 0.00009 0.00005 -0.00004 0.00003 -0.00003 0.00011 -0.00014 0.00000 0.00004 0.00005 0.00022 -0.00014 0.00020 -0.00026 -0.00008 -0.00002 0.00002 0.00004 -0.00001 -0.00006 0.00002 -0.00006 -0.00006 0.00012 -0.00004 -0.00018 0.00022 0.00000 0.00002 -0.00002 0.00019 0.00005 0.00009 -0.00011 -0.00022 -0.00012 -0.00020 -0.00010 0.00000 -0.00008 -0.00004 0.00007 -0.00001 -0.00001 -0.00019 -0.00010 -0.00015 -0.00034 -0.00025 -0.00019 -0.00038 -0.00029 0.00086 0.00039 0.00044 0.00079 0.00032 0.00037 0.00076 0.00029 0.00034 -0.00082 -0.00081 -0.00088 -0.00070 -0.00069 -0.00076 -0.00066 -0.00065 -0.00072 0.00133 0.00134 0.00179 0.00181 0.00167 0.00168 0.00164 0.00149 0.00164 0.00150 0.00164 0.00149 -0.00006 -0.00026 -0.00007 -0.00027 0.00027 0.00005 0.00010 -0.00008 0.00027 0.00009 -0.00002 0.00001 0.00013 0.00004 0.00003 0.00026 0.00002 0.00002 0.00009 0.00002 0.00001 0.00025 -0.00006 -0.00001 0.00013 -0.00004 0.00001 -0.00002 0.00000 0.00024 0.00004 -0.00008 0.00005 -0.00005 0.00006 -0.00003 -0.00002 0.00000 -0.00006 0.00008 0.00005 -0.00005 0.00001 -0.00002 0.00007 -0.00009 -0.00001 0.00002 0.00003 0.00019 -0.00015 0.00020 -0.00022 -0.00004 -0.00001 0.00001 0.00002 0.00009 -0.00015 0.00003 -0.00012 0.00002 0.00010 -0.00004 -0.00019 0.00022 -0.00007 0.00004 0.00003 0.00164 -0.00152 -0.00144 0.00142 -0.00016 -0.00007 -0.00016 -0.00007 0.00002 -0.00007 -0.00001 0.00008 -0.00002 -0.00016 -0.00027 -0.00021 -0.00027 -0.00038 -0.00032 -0.00030 -0.00041 -0.00035 0.00077 0.00035 0.00037 0.00072 0.00030 0.00033 0.00070 0.00029 0.00031 -0.00080 -0.00092 -0.00098 -0.00072 -0.00085 -0.00091 -0.00070 -0.00083 -0.00089 0.00086 0.00184 0.00127 0.00225 0.00121 0.00218 0.00322 -0.00016 0.00330 -0.00008 0.00331 -0.00007 -0.00118 0.00167 -0.00212 0.00073 2.65755 1.88201 2.36524 2.36191 2.61639 1.88346 2.36718 2.91841 2.91813 2.09844 2.09845 2.90705 2.09197 2.09204 2.91046 2.09126 2.09157 2.86825 2.09836 2.09792 2.86510 2.09417 2.09331 2.93446 1.90355 1.91646 1.96270 1.91075 1.91067 1.91046 1.91091 1.85525 1.95712 1.91801 1.91779 1.91036 1.91024 1.84708 1.95537 1.91862 1.91778 1.90978 1.91013 1.84913 1.98334 1.94407 1.94526 1.88337 1.88462 1.81406 1.97551 1.93845 1.94131 1.87916 1.88203 1.84100 2.17871 2.11186 1.99262 2.12488 1.93540 2.22290 2.16045 1.96346 2.15927 -0.00220 3.13750 -0.00027 3.14122 3.14022 -1.01405 1.01161 1.01252 3.14143 -1.11609 -1.01475 1.11416 3.13982 3.14012 -1.01565 1.01285 -1.01519 1.11222 3.14072 1.01205 3.13946 -1.11523 3.13908 1.00745 -1.00990 1.00581 -1.12582 3.14001 -1.01119 3.14036 1.12301 3.13144 1.01519 -1.02965 0.99898 -1.11727 3.12107 -1.02010 -3.13635 1.10200 -0.00680 3.13492 2.15810 -0.98337 -2.17418 0.96754 3.11465 -0.02896 -1.01918 2.12039 0.95959 -2.18403 -0.00302 3.13846 3.13845 -0.00325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000033 0.007416 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.985794e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 24 11 12 13 25 13 7 8 14 15 9 16 17 10 18 19 11 20 21 12 22 23 13 1.4062 0.9959 1.2516 1.2499 1.3844 0.9966 1.2527 1.5443 1.5441 1.1104 1.1104 1.5382 1.107 1.1071 1.5401 1.1066 1.1068 1.5177 1.1104 1.1102 1.5161 1.1082 1.1077 1.5529 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A41 12 13 7 7 7 8 8 14 6 6 6 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 2 2 9 1 1 3 4 4 5 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 24 25 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 13 13 3 10 10 5 11 11 109.065 109.7908 112.4525 109.4826 109.4701 109.4641 109.4832 106.2997 112.1359 109.8938 109.8848 109.4507 109.4461 105.8327 112.0335 109.9296 109.8766 109.4272 109.4428 105.9462 113.6356 111.3762 111.4638 107.8977 107.9939 103.9406 113.1884 111.0642 111.2278 107.6628 107.8408 105.4799 124.8375 120.9994 114.1631 121.7491 110.9011 127.3498 123.7886 112.4958 123.7154 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 24 24 25 25 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 20 20 21 21 8 8 22 22 23 23 2 2 9 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 10 5 11 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 2 13 2 13 2 13 1 3 1 3 1 3 4 5 4 -0.2201 179.8526 0.0668 179.8973 179.9306 -58.0969 57.9703 58.0169 179.9894 -63.9433 -58.1403 63.8322 179.8994 179.925 -58.1768 58.0441 -58.1509 63.7474 179.9683 58.0033 179.9015 -63.8776 179.8122 57.7029 -57.8847 57.5872 -64.5221 179.8903 -57.9774 179.9133 64.3257 179.4641 58.219 -58.9384 57.2788 -63.9663 178.8763 -58.4071 -179.6522 63.1905 -0.4393 179.5121 123.5771 -56.4715 -124.6407 55.3107 178.2721 -1.6502 -58.5838 121.4939 54.7907 -125.1316 -0.1054 179.7252 179.9411 -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 = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 0 176.08259999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,2,1,3,4,5/CRV:6.3,7.3,8.3,9.1,11.1,13.1/rA:25OO1O1OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s9;s1s3s10;s4s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.043761 0.000000 2.270203 7.785866 0.000000 11.093827 2.513364 10.093085 0.000000 10.136251 3.431833 9.586742 2.296166 0.000000 4.914959 4.405331 4.375517 6.225705 5.298143 0.000000 6.260518 2.881153 5.310379 4.867550 4.356561 1.534404 0.000000 3.735092 5.320953 2.857280 7.435674 6.750596 1.531357 2.571918 0.000000 7.478857 2.442663 6.762414 3.704642 2.840481 2.571709 1.529447 3.943382 0.000000 2.374061 6.766215 2.436305 8.745591 7.792161 2.543545 3.927699 1.530056 5.112455 0.000000 8.781685 1.221537 7.810353 2.323361 2.380175 3.923828 2.546229 5.116719 1.511926 6.432880 0.000000 1.358892 7.818029 1.223088 9.966617 9.189271 3.899970 5.109808 2.540519 6.435891 1.512671 7.650943 0.000000 10.034045 2.326417 9.220198 1.339137 1.213923 5.132705 3.917163 6.458256 2.561736 7.671746 1.500524 8.973167 0.000000 5.086002 4.853109 4.815336 6.460229 5.312404 1.096929 2.157817 2.157904 2.823373 2.788187 4.231468 4.208985 5.293968 0.000000 4.981319 4.798762 4.771296 6.374899 5.228287 1.097268 2.152892 2.153520 2.766655 2.739628 4.178369 4.143449 5.220834 1.760130 0.000000 6.382067 2.778148 5.223815 4.950292 4.767013 2.156824 1.097504 2.768675 2.152043 4.181910 2.762288 5.180638 4.178160 3.059098 2.519740 0.000000 6.509195 2.843687 5.335893 5.001360 4.779016 2.159125 1.097364 2.822935 2.156953 4.250154 2.784102 5.287832 4.199497 2.487932 3.057451 1.754425 0.000000 4.064166 5.347747 2.818012 7.576664 7.079443 2.161612 2.827901 1.096989 4.267502 2.161671 5.286888 2.798166 6.683876 2.494343 3.061095 3.114794 2.635858 0.000000 3.994878 5.236267 2.769516 7.453568 6.987255 2.158524 2.780485 1.097166 4.197231 2.157737 5.196090 2.751420 6.584542 3.062011 2.518370 2.525066 3.126922 1.757940 0.000000 7.505810 3.105787 6.999574 3.983359 2.778330 2.800764 2.155556 4.210740 1.095921 5.201992 2.122648 6.567053 2.785637 3.161598 2.546202 2.499829 3.060194 4.774128 4.368534 0.000000 7.636431 3.138164 7.097579 4.019745 2.783222 2.819285 2.155350 4.260641 1.095789 5.277695 2.124438 6.670526 2.792972 2.627820 3.105982 3.056273 2.492800 4.481993 4.755831 1.779320 0.000000 2.639481 7.107494 3.106015 8.964131 7.856030 2.804861 4.248260 2.160399 5.291017 1.095614 6.671798 2.124467 7.831929 2.602277 3.103442 4.743601 4.458470 2.489211 3.062898 5.453926 5.227323 0.000000 2.582519 6.993148 3.125894 8.814584 7.712212 2.758052 4.182474 2.157403 5.184044 1.095950 6.557062 2.120873 7.695802 3.105305 2.498039 4.351110 4.746478 3.064352 2.513221 5.040024 5.411578 1.781999 0.000000 0.980987 9.758948 2.393470 11.890575 11.027061 5.768947 7.042401 4.480680 8.325475 3.249453 9.577486 1.949828 10.872519 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0.14350 -0.00619 0.05883 0.24114 -0.03724 -0.25521 -0.24460 -0.00566 0.00166 0.31498 -0.09772 -0.02476 0.37004 0.06330 0.45211 0.00663 0.27989 -0.64676 -0.07662 0.07972 -0.36059 0.21344 0.03996 -0.13053 -0.02553 -0.05797 0.02804 0.30670 0.08672 -0.04009 -0.12865 -0.01573 0.04809 0.06070 0.00691 0.01626 -0.05061 -0.00689 -0.12005 -0.05171 1.06231 -0.09602 0.62457 -0.04020 0.06803 0.25720 0.17985 -0.04702 1.48220 0.21636 -0.23526 1.03466 0.08095 -0.72459 0.13200 -0.66757 -0.10118 0.13814 0.16170 0.02424 0.19245 -0.01756 -0.03941 0.00522 -0.04211 0.09093 -0.08254 -0.08181 -0.05167 0.00929 0.01912 -0.04831 0.44201 0.00505 -0.01501 0.06195 -0.04554 -0.02180 0.01979 0.01031 -0.00205 -0.01256 -0.00212 0.00518 -0.01431 0.00189 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|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 1.13229 0.85944 0.95185 0.86761 1.00449 1.20938 1.26423 0.18815 0.41390 0.50564 1.13252 0.85912 0.98261 0.84696 1.37433 1.09433 0.90941 0.42454 0.18376 0.31421 1.13248 0.85921 0.97543 0.83883 1.31012 1.07192 1.01692 0.44259 0.20018 0.36731 1.13230 0.85938 0.95744 0.86503 1.01231 1.21069 1.25243 0.18643 0.39033 0.49028 1.13248 0.85919 0.97697 0.83556 1.31867 1.07901 1.00112 0.43227 0.19236 0.35642 1.17426 0.81421 0.72347 0.61129 0.86463 0.88713 0.92313 0.04263 0.13990 0.17902 1.17424 0.81423 0.72289 0.61124 0.84960 0.89363 0.93761 0.03004 0.11126 0.22781 1.17424 0.81425 0.72419 0.60735 0.84980 0.89022 0.93942 0.04098 0.10593 0.23315 1.17420 0.81416 0.72713 0.62803 0.86716 0.90978 0.93214 0.07197 0.12926 0.24976 1.17420 0.81418 0.72839 0.62108 0.85746 0.90744 0.94061 0.07323 0.15237 0.22373 1.17458 0.81379 0.79850 0.35565 0.93959 0.87692 0.67353 0.08031 0.03258 0.15848 1.17461 0.81395 0.80947 0.21026 0.87512 0.86276 0.71758 0.10904 0.08980 0.18269 1.17450 0.81384 0.81123 0.20117 0.89344 0.87046 0.74037 0.13227 0.09891 0.16736 0.51902 0.28642 0.51878 0.29504 0.51584 0.26505 0.51633 0.26332 0.51616 0.26083 0.51576 0.26456 0.50902 0.23692 0.50937 0.23712 0.51153 0.23820 0.51140 0.24092 0.47813 0.14336 0.47762 0.13409 0.1892 -2.7117 -0.0638 2.7190 -57.7470 -92.3815 -72.6023 3.5433 0.0153 -0.1151 16.4966 -18.1379 1.6413 3.5433 0.0153 -0.1151 53.6822 2.4253 -0.4090 -6.4977 -21.6281 -14.5782 6.9199 1.2626 0.7468 1.4247 -4106.6105 -461.1260 -102.7161 70.4374 13.6814 15.9327 -0.1152 -0.2575 0.0208 -1450.5606 -1031.3031 -81.4365 -4.5437 -0.1163 -4.4395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,2,1,3,4,5/CRV:6.3,7.3,8.3,9.1,11.1,13.1/rA:25OO1O1OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s9;s1s3s10;s4s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.103001 0.000000 2.321484 7.834608 0.000000 11.272940 2.734937 10.307567 0.000000 10.183775 3.583360 9.677389 2.326927 0.000000 4.965046 4.406410 4.441868 6.324526 5.301082 0.000000 6.310854 2.874836 5.356862 5.001423 4.419746 1.544349 0.000000 3.785998 5.317211 2.911753 7.568055 6.776049 1.544140 2.567274 0.000000 7.522583 2.457637 6.813776 3.795536 2.889814 2.557598 1.538205 3.936689 0.000000 2.407679 6.776269 2.481940 8.870665 7.804123 2.557459 3.937500 1.540104 5.115046 0.000000 8.844934 1.251578 7.878059 2.443969 2.477902 3.924613 2.557601 5.124610 1.517681 6.449799 0.000000 1.406173 7.831118 1.249911 10.118030 9.218199 3.919030 5.118343 2.551310 6.443565 1.516076 7.675190 0.000000 10.099758 2.445355 9.313777 1.384394 1.252668 5.135022 3.957142 6.482510 2.577619 7.692338 1.552859 9.010430 0.000000 5.089586 4.839204 4.858760 6.495132 5.248665 1.110421 2.182188 2.181764 2.787020 2.786837 4.209103 4.201112 5.245500 0.000000 5.079184 4.833325 4.877782 6.496206 5.258046 1.110431 2.182034 2.182019 2.787805 2.785967 4.207635 4.206157 5.248877 1.777141 0.000000 6.501342 2.797642 5.337852 5.134079 4.861900 2.184944 1.107014 2.802499 2.173847 4.235134 2.791703 5.251845 4.249856 3.099895 2.543201 0.000000 6.508721 2.807825 5.319322 5.133579 4.853116 2.184857 1.107051 2.801379 2.173815 4.235123 2.794639 5.246917 4.246764 2.544015 3.099741 1.766283 0.000000 4.089722 5.293179 2.823754 7.668354 7.076594 2.184937 2.803478 1.106635 4.234718 2.174929 5.258138 2.781129 6.674588 2.542683 3.099742 3.130085 2.581926 0.000000 4.078613 5.285758 2.856978 7.667568 7.082397 2.184383 2.801677 1.106804 4.233922 2.175256 5.255264 2.790146 6.675754 3.099231 2.543149 2.581123 3.126262 1.767106 0.000000 7.624230 3.161891 7.134965 4.055134 2.777437 2.812446 2.200974 4.255537 1.110434 5.258589 2.138283 6.649658 2.773621 3.126582 2.583710 2.563906 3.108199 4.796021 4.462094 0.000000 7.633487 3.168118 7.123447 4.051248 2.760177 2.815110 2.201886 4.257134 1.110179 5.261547 2.139354 6.648495 2.766006 2.585863 3.131088 3.108743 2.563703 4.462984 4.796723 1.749158 0.000000 2.633598 7.089954 3.164473 9.017364 7.790775 2.810306 4.252332 2.197022 5.256975 1.108208 6.651020 2.132173 7.790173 2.581335 3.127332 4.792494 4.457260 2.555608 3.104648 5.452959 5.167021 0.000000 2.606958 7.090559 3.183812 9.025392 7.806942 2.818262 4.257858 2.198725 5.265560 1.107726 6.656856 2.134147 7.800668 3.139419 2.589311 4.459204 4.797256 3.105296 2.552964 5.172906 5.467348 1.763652 0.000000 0.995890 9.801264 2.392271 12.070757 11.078522 5.811089 7.077087 4.513946 8.361278 3.274401 9.630642 1.970780 10.936792 5.979076 5.973875 7.197776 7.201215 4.688533 4.683591 8.502152 8.507913 3.544116 3.526981 0.000000 12.052790 3.726073 11.190898 0.996633 2.420693 7.088034 5.848418 8.401836 4.531242 9.645256 3.315477 10.942213 1.960648 7.184932 7.188547 6.028438 6.025141 8.538059 8.539512 4.662542 4.655208 9.740553 9.751207 12.879335 0.000000 3.0186659 0.1810520 0.1717268 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= 147 147 147 147 147 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 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= 5253 NPrTT= 26874 LenC2= 4424 LenP2D= 14893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.24D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 145 146 146 147 147 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -686.936562656009 -687.059457903392 -0.122895247383 -687.198200424346 -0.138742520954 -686.288926405986 0.909274018360 -687.239165377144 -0.950238971157 -687.330821690236 -0.091656313093 -687.334391214428 -0.003569524192 -687.334595015296 -0.000203800868 -687.334681055569 -0.000086040273 -687.334689180673 -0.000008125103 -687.334806718936 -0.000117538263 -687.334806717497 0.000000001439 -687.334806764074 -0.000000046577 -687.334806785165 -0.000000021091 -687.334806792168 -0.000000007003 -687.334806792454 -0.000000000286 -687.334806792488 -0.000000000035 -687.334806792514 -0.000000000025 -687.334806793 18 6.851406108327e+02 -3.095372687397e+03 9.808130314482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.44176110e-02 -1.06685162e+00 -2.51024843e-02 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 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014634793 -0.027899530 -0.001657779 -0.014304112 0.052556660 0.000982541 -0.006605951 0.044153630 0.001055847 0.025983893 0.019612935 -0.001028503 0.015173568 -0.061475313 0.000219075 0.003497971 -0.003034358 -0.000445551 -0.002660787 0.007117783 -0.000401662 0.001860111 0.003844573 0.000138454 -0.006260263 0.006963729 0.003325297 0.002608710 0.004380952 0.000130079 -0.012951200 -0.023350735 -0.001731150 0.026556807 -0.017963010 0.000635995 -0.021994862 0.021106333 0.000351368 -0.000011308 -0.006337988 0.006314905 -0.000027897 -0.006463070 -0.006307941 -0.000087514 0.005261490 -0.004362851 0.000387845 0.005091724 0.004564670 -0.000936629 0.004821717 0.004179758 -0.000552919 0.004795906 -0.004209978 0.002652862 -0.009233256 -0.003263425 0.002780968 -0.009796146 0.002632194 -0.001426950 -0.008030430 0.003232997 -0.001254859 -0.007990518 -0.002819149 -0.009621840 0.007166405 -0.000666753 0.011829151 -0.005299480 -0.000868438 0.061475313 0.014113336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.349727138708 -687.349748251942 -0.000021113234 -687.349747643657 0.000000608285 -687.349748468148 -0.000000824490 -687.349748490394 -0.000000022246 -687.349748496285 -0.000000005890 -687.349748497496 -0.000000001211 -687.349748497536 -0.000000000040 -687.349748497537 -0.000000000001 -687.349748498 9 6.842435283219e+02 -3.072566649235e+03 9.699573884230e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.835933 -18.812819 -18.796443 -18.792123 -18.771188 -10.060933 -10.041899 -10.022844 -9.923342 -9.922472 -9.905018 -9.904795 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0.894520 0.909918 0.930277 0.969047 0.980769 0.993231 0.998294 1.012639 1.046930 1.069645 1.102880 1.124532 1.129858 1.179553 1.190084 1.277433 1.387929 1.497327 1.550256 1.561358 1.610367 1.674909 1.683819 22.331587 22.396566 22.492796 22.524922 22.579097 22.635638 22.667359 22.672876 41.429533 41.449214 41.489234 41.509165 41.518387 29.115771 29.116216 29.116977 29.116628 29.117218 15.956218 15.957864 15.955836 15.955514 15.955908 15.958070 15.957861 15.957934 2.510769 2.510970 2.693344 2.854610 2.858310 1.387427 1.495907 1.610644 1.725111 1.691578 1.725921 1.387599 1.715728 1.498111 0.976541 1.777033 1.158423 2.553593 1.329921 2.237342 2.052271 1.386529 1.462358 2.127815 1.681535 1.973356 1.609052 1.655766 1.289533 1.653428 1.238344 2.288007 1.105900 2.360762 2.391430 2.436244 2.472538 2.221022 2.266130 2.340395 1.611362 1.557649 1.055322 1.183881 1.135111 1.455844 1.979369 1.711714 1.284079 2.176480 1.769579 1.031717 1.286803 2.067702 1.201181 1.778825 1.647280 1.408532 1.748277 1.524652 1.679230 1.305936 1.224070 1.598480 1.145211 2.276231 1.685842 1.048017 1.297334 1.631061 1.982683 1.884024 1.373670 1.679538 1.300103 2.220214 1.842085 2.602147 1.276929 2.594247 3.091020 1.272997 2.267982 2.739231 3.196920 2.950360 2.548310 2.583752 2.188551 2.576326 2.643408 2.233466 2.597686 2.172291 2.615026 2.854154 2.822977 2.356740 2.593003 2.558070 2.696842 2.599353 2.932735 2.802421 2.800395 3.000406 3.012362 3.074874 3.020921 3.011718 2.410840 2.767753 2.921382 2.732570 2.587341 2.641943 2.563459 2.558911 2.594952 2.804268 2.778866 2.867606 3.073101 4.698785 4.755629 5.113621 5.166888 5.175359 57.415132 57.405619 57.395194 57.409620 57.407258 57.392977 57.379858 57.372893 105.854415 105.854732 105.845074 105.842636 105.843163 6.842435283219D+02 PT957.800S 2017-07-20T12:28:36.000+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 O O O O O C C C C C C C C H H H H H H H H H H H H -0.396975 -0.121798 -0.215006 -0.356635 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0.50640 0.53158 0.58199 0.59259 0.60564 0.63138 0.63548 0.64934 0.67216 0.71245 0.72672 0.76076 0.77483 0.79999 0.80130 0.80372 0.82917 0.84655 0.86271 0.87305 0.89452 0.90992 0.93028 0.96905 0.98077 0.99323 0.99829 1.01264 1.04693 1.06965 1.10288 1.12453 1.12986 1.17955 1.19008 1.27743 1.38793 1.49733 1.55026 1.56136 1.61037 1.67491 1.68382 22.33159 22.39657 22.49280 22.52492 22.57910 22.63564 22.66736 22.67288 41.42953 41.44921 41.48923 41.50916 41.51839 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 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 -18.83593 -18.81282 -18.79644 -18.79212 -18.77119 -10.06093 -10.04190 -10.02284 -9.92334 -9.92247 -9.90502 -9.90480 -9.90345 -1.04571 -1.01902 -0.98596 -0.96469 -0.93929 -0.75013 -0.72536 -0.67923 -0.64274 -0.59814 -0.55147 -0.52552 -0.51551 -0.45683 -0.45186 -0.44180 -0.43935 -0.43776 -0.41689 -0.41391 -0.39902 -0.38843 -0.37873 -0.35733 -0.35686 -0.34745 -0.33554 -0.33230 -0.30911 -0.30557 -0.30387 -0.30019 -0.29137 -0.27903 -0.27869 -0.23692 -0.22319 -0.13544 -0.05440 -0.01886 0.01813 0.03551 0.07129 0.07717 0.09458 0.11253 0.12044 0.13176 0.13225 0.14080 0.15346 0.16176 0.16305 0.17466 0.17919 0.18561 0.19446 0.20624 0.21113 0.22382 0.22964 0.23439 0.25741 0.26622 0.27106 0.27333 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|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 1.13238 0.85936 0.95494 0.89053 0.98979 1.18471 1.26702 0.20483 0.41539 0.51839 1.13259 0.85907 0.98551 0.86385 1.36490 1.07184 0.91393 0.42943 0.19379 0.32432 1.13255 0.85916 0.97835 0.85304 1.30532 1.05635 1.01189 0.44615 0.21310 0.37318 1.13238 0.85933 0.95947 0.88525 0.99048 1.19791 1.25195 0.19569 0.40013 0.49986 1.13256 0.85912 0.98046 0.85375 1.31375 1.05433 0.99789 0.44348 0.20408 0.36781 1.17430 0.81423 0.72197 0.62692 0.85916 0.87964 0.91612 0.04467 0.13737 0.18230 1.17427 0.81424 0.72235 0.62503 0.84332 0.88788 0.93366 0.03705 0.10827 0.22383 1.17428 0.81426 0.72314 0.62117 0.84417 0.88385 0.93474 0.04529 0.10686 0.22645 1.17424 0.81417 0.72589 0.64357 0.86270 0.90375 0.92342 0.06575 0.13091 0.25352 1.17424 0.81419 0.72672 0.63650 0.85135 0.90274 0.93522 0.06780 0.15105 0.22667 1.17468 0.81382 0.79625 0.38796 0.91824 0.86481 0.66032 0.07279 0.02462 0.16305 1.17472 0.81392 0.81081 0.24740 0.86473 0.84434 0.69959 0.10572 0.07620 0.19024 1.17469 0.81384 0.81016 0.28219 0.86025 0.85151 0.71510 0.12204 0.08866 0.17586 0.51338 0.29625 0.51339 0.29621 0.51151 0.26741 0.51153 0.26773 0.51172 0.26705 0.51187 0.26852 0.50269 0.23917 0.50278 0.23829 0.50575 0.24249 0.50596 0.24177 0.47325 0.15019 0.47096 0.14109 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 O O O O O C C C C C C C C H H H H H H H H H H H H -0.417343 -0.139226 -0.229092 -0.372459 -0.207227 -0.356683 -0.369912 -0.374196 -0.497940 -0.486468 0.123461 0.172319 0.105711 0.190372 0.190410 0.221085 0.220740 0.221234 0.219611 0.258140 0.258936 0.251755 0.252262 0.376560 0.387950 0.00000 8.00438214e-02 -1.14511819e+00 -1.62903230e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2035 -2.9106 -0.0414 2.9180 -63.1598 -92.4098 -73.4235 1.5895 0.2546 -0.2402 13.1712 -16.0788 2.9076 1.5895 0.2546 -0.2402 60.4121 1.3725 -5.8578 -6.9996 -34.4605 -2.4206 6.8328 1.1238 -2.6062 1.8204 -4413.2749 -484.0900 -99.9928 -23.4510 11.8714 8.2964 -1.1750 4.7041 -0.8816 -1482.7023 -1066.0151 -83.9728 -6.6567 2.1747 -6.0851 0 -687.3497485 5.236E-9 6.972E-5 9.792479,-11.9541745,2.1616955,1.1817695,0.189257,-0.1786024 C01 [X(C8H12O5)] 0.0800438 -1.1451182 -0.0162903 @ -0.000014521 -0.000056516 0.000121009 -0.000010723 0.000068350 -0.000022718 -0.000020078 -0.000018391 0.000134154 0.000035314 0.000034200 -0.000089606 0.000010670 -0.000031080 -0.000102321 0.000029204 0.000004017 -0.000008599 -0.000053948 0.000042371 0.000002617 -0.000001743 0.000030741 -0.000003888 -0.000024265 -0.000079099 -0.000085600 0.000023616 -0.000066427 0.000154186 0.000036266 -0.000040019 0.000034438 0.000031895 0.000109288 -0.000407203 -0.000067443 0.000002756 0.000230476 0.000002887 -0.000006384 0.000015665 0.000000642 -0.000009279 -0.000002121 -0.000002755 0.000000799 -0.000000935 -0.000006919 0.000004253 0.000002986 -0.000003598 0.000000578 0.000011210 -0.000011046 -0.000005538 0.000001195 0.000008957 -0.000012073 0.000028672 0.000008506 0.000020067 -0.000001622 0.000022600 -0.000017573 -0.000013528 -0.000033463 0.000020431 -0.000004155 -0.000027560 0.000011074 0.000005038 0.000067505 -0.000006545 0.000000649 176.08259999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,2,1,3,4,5/CRV:6.3,7.3,8.3,9.1,11.1,13.1/rA:25OO1O1OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s9;s1s3s10;s4s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146903 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,2,1,3,4,5/CRV:6.3,7.3,8.3,9.1,11.1,13.1/rA:25OO1O1OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s9;s1s3s10;s4s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28690.inp" -scrdir="/scratch/" chk=000146903-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 000146903 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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| 0.000407 0.000070 0.109669 0.017763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.046653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.0159650978 154 360 154 50 50 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 0 176.08259999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,2,1,3,4,5/CRV:6.3,7.3,8.3,9.1,11.1,13.1/rA:25OO1O1OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s9;s1s3s10;s4s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.103002 0.000000 2.321485 7.834608 0.000000 11.272941 2.734937 10.307567 0.000000 10.183775 3.583360 9.677389 2.326927 0.000000 4.965046 4.406410 4.441868 6.324526 5.301083 0.000000 6.310855 2.874836 5.356862 5.001423 4.419746 1.544349 0.000000 3.785999 5.317211 2.911753 7.568055 6.776049 1.544139 2.567274 0.000000 7.522583 2.457637 6.813776 3.795536 2.889814 2.557598 1.538204 3.936688 0.000000 2.407680 6.776268 2.481940 8.870665 7.804122 2.557458 3.937500 1.540104 5.115045 0.000000 8.844934 1.251578 7.878059 2.443970 2.477903 3.924613 2.557600 5.124610 1.517681 6.449798 0.000000 1.406174 7.831117 1.249910 10.118029 9.218198 3.919029 5.118343 2.551310 6.443564 1.516076 7.675189 0.000000 10.099759 2.445356 9.313777 1.384394 1.252668 5.135022 3.957142 6.482509 2.577619 7.692338 1.552859 9.010429 0.000000 5.089586 4.839205 4.858760 6.495133 5.248665 1.110421 2.182189 2.181764 2.787020 2.786836 4.209103 4.201111 5.245501 0.000000 5.079184 4.833324 4.877782 6.496206 5.258046 1.110432 2.182034 2.182019 2.787804 2.785968 4.207635 4.206157 5.248877 1.777142 0.000000 6.501343 2.797642 5.337852 5.134080 4.861900 2.184944 1.107014 2.802498 2.173847 4.235133 2.791702 5.251845 4.249856 3.099895 2.543200 0.000000 6.508721 2.807825 5.319322 5.133579 4.853116 2.184856 1.107051 2.801379 2.173815 4.235123 2.794639 5.246917 4.246764 2.544015 3.099741 1.766283 0.000000 4.089722 5.293179 2.823754 7.668355 7.076594 2.184937 2.803478 1.106635 4.234718 2.174928 5.258138 2.781129 6.674588 2.542683 3.099742 3.130085 2.581926 0.000000 4.078614 5.285758 2.856978 7.667568 7.082397 2.184383 2.801677 1.106804 4.233922 2.175255 5.255264 2.790145 6.675754 3.099231 2.543149 2.581123 3.126262 1.767106 0.000000 7.624231 3.161890 7.134965 4.055134 2.777437 2.812447 2.200975 4.255537 1.110433 5.258589 2.138283 6.649658 2.773620 3.126583 2.583710 2.563906 3.108199 4.796021 4.462094 0.000000 7.633487 3.168118 7.123447 4.051248 2.760176 2.815110 2.201886 4.257134 1.110180 5.261547 2.139354 6.648495 2.766006 2.585863 3.131088 3.108744 2.563703 4.462984 4.796723 1.749157 0.000000 2.633598 7.089953 3.164472 9.017364 7.790775 2.810306 4.252332 2.197023 5.256975 1.108208 6.651020 2.132172 7.790174 2.581335 3.127333 4.792494 4.457260 2.555608 3.104648 5.452959 5.167021 0.000000 2.606958 7.090559 3.183812 9.025392 7.806942 2.818262 4.257859 2.198726 5.265560 1.107726 6.656856 2.134147 7.800669 3.139419 2.589311 4.459204 4.797256 3.105296 2.552964 5.172907 5.467348 1.763651 0.000000 0.995890 9.801264 2.392271 12.070757 11.078522 5.811089 7.077087 4.513946 8.361277 3.274401 9.630641 1.970780 10.936792 5.979075 5.973875 7.197776 7.201215 4.688533 4.683591 8.502152 8.507913 3.544116 3.526981 0.000000 12.052790 3.726073 11.190898 0.996633 2.420693 7.088035 5.848418 8.401835 4.531243 9.645255 3.315478 10.942212 1.960648 7.184932 7.188546 6.028439 6.025141 8.538059 8.539513 4.662542 4.655208 9.740554 9.751207 12.879335 0.000000 C8H12O5 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 0 176.08259999999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,2,1,3,4,5/CRV:6.3,7.3,8.3,9.1,11.1,13.1/rA:25OO1O1OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s9;s1s3s10;s4s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.0186655 0.1810520 0.1717268 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= 5253 NPrTT= 26874 LenC2= 4424 LenP2D= 14893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.24D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -686.943215348100 -687.055367463847 -0.112152115747 -687.179751447028 -0.124383983182 -686.263452930779 0.916298516250 -687.263785641335 -1.000332710556 -687.337234007866 -0.073448366531 -687.348575010447 -0.011341002581 -687.349445460555 -0.000870450108 -687.349544469623 -0.000099009067 -687.349552968127 -0.000008498504 -687.349747839244 -0.000194871117 -687.349747631100 0.000000208143 -687.349747934978 -0.000000303878 -687.349747944098 -0.000000009120 -687.349747950302 -0.000000006205 -687.349747951400 -0.000000001097 -687.349747951488 -0.000000000089 -687.349747951503 -0.000000000015 -687.349747952 18 6.842435362186e+02 -3.072566618475e+03 9.699573692075e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097434. 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= 11935 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= 6.67D-15 1.28D-09 XBig12= 1.92D+02 5.45D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.67D-15 1.28D-09 XBig12= 1.23D+02 1.86D+00. 75 vectors produced by pass 2 Test12= 6.67D-15 1.28D-09 XBig12= 5.66D-01 1.41D-01. 75 vectors produced by pass 3 Test12= 6.67D-15 1.28D-09 XBig12= 3.80D-04 2.78D-03. 46 vectors produced by pass 4 Test12= 6.67D-15 1.28D-09 XBig12= 5.53D-08 3.05D-05. 9 vectors produced by pass 5 Test12= 6.67D-15 1.28D-09 XBig12= 1.05D-11 5.67D-07. 1 vectors produced by pass 6 Test12= 6.67D-15 1.28D-09 XBig12= 2.22D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.664 -1.736 102.879 0.172 -0.051 64.629 161.827 -11.544 240.798 0.314 -0.130 107.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT787.900S 2017-07-20T12:32:06.000+02:00 -18.83593 -18.81282 -18.79644 -18.79212 -18.77119 -10.06093 -10.04190 -10.02284 -9.92334 -9.92247 -9.90502 -9.90480 -9.90345 -1.04571 -1.01902 -0.98596 -0.96469 -0.93929 -0.75013 -0.72536 -0.67923 -0.64274 -0.59814 -0.55147 -0.52552 -0.51551 -0.45683 -0.45186 -0.44180 -0.43935 -0.43776 -0.41689 -0.41391 -0.39902 -0.38843 -0.37873 -0.35733 -0.35686 -0.34745 -0.33554 -0.33230 -0.30911 -0.30557 -0.30387 -0.30019 -0.29137 -0.27903 -0.27869 -0.23692 -0.22319 -0.13544 -0.05440 -0.01886 0.01813 0.03551 0.07129 0.07717 0.09458 0.11253 0.12044 0.13176 0.13225 0.14080 0.15346 0.16176 0.16305 0.17466 0.17919 0.18561 0.19446 0.20624 0.21113 0.22382 0.22964 0.23439 0.25741 0.26622 0.27106 0.27333 0.27640 0.28692 0.30439 0.33121 0.33429 0.34397 0.35240 0.37561 0.38834 0.38960 0.39430 0.41625 0.42033 0.43887 0.45915 0.47887 0.48166 0.48950 0.49646 0.50640 0.53158 0.58199 0.59259 0.60564 0.63138 0.63548 0.64934 0.67216 0.71245 0.72672 0.76076 0.77483 0.79999 0.80130 0.80372 0.82917 0.84655 0.86271 0.87305 0.89452 0.90992 0.93028 0.96905 0.98077 0.99323 0.99829 1.01264 1.04693 1.06965 1.10288 1.12453 1.12986 1.17955 1.19008 1.27743 1.38793 1.49733 1.55026 1.56136 1.61037 1.67491 1.68382 22.33159 22.39657 22.49280 22.52492 22.57910 22.63564 22.66736 22.67288 41.42953 41.44921 41.48923 41.50917 41.51839 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 O O O O O C C C C C C C C H H H H H H H H H H H H -0.417343 -0.139227 -0.229091 -0.372459 -0.207228 -0.356684 -0.369911 -0.374195 -0.497941 -0.486468 0.123463 0.172318 0.105711 0.190372 0.190410 0.221084 0.220740 0.221234 0.219610 0.258141 0.258936 0.251755 0.252262 0.376560 0.387949 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.040783 -0.139227 -0.229091 0.015490 -0.207228 0.024098 0.071913 0.066650 0.019136 0.017550 0.123463 0.172318 0.105711 0.00000 -7.47293240e-02 -1.14555615e+00 9.21720464e-03 1.32663582e+02 -1.73559223e+00 1.02879385e+02 1.71967276e-01 -5.14764096e-02 6.46285599e+01 0.0006 0.0006 0.0009 2.6755 4.5623 11.2683 12.8550 27.4124 34.7966 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 11.9187 27.3335 34.0305 46.0270 60.8079 75.8300 118.3038 127.5491 136.3688 180.4671 220.4455 311.0799 365.1424 374.8997 390.0313 475.9584 501.0849 521.6483 587.1270 599.2399 616.8034 635.7942 662.6627 725.3154 757.5862 785.0315 833.5596 860.4463 937.7005 967.6929 1016.0281 1045.3600 1060.1931 1083.0564 1085.0590 1093.0137 1113.7161 1123.4573 1214.8648 1225.4903 1253.6510 1265.5659 1292.4038 1292.9701 1294.3728 1314.9495 1348.4717 1370.9714 1376.8770 1416.8017 1439.1723 1465.1358 1470.6095 1485.4202 1622.6176 1641.8504 1669.9417 2954.8231 2969.1527 2987.6141 2993.7281 2998.5653 2999.4877 3007.7245 3031.7878 3053.4791 3066.3536 3507.1741 3513.3342 12.9743 6.2014 5.1562 6.5300 2.0676 2.8270 7.1732 1.8925 2.1765 8.4012 5.9681 6.9392 3.1356 4.9114 5.1074 4.9087 1.7748 5.1254 4.7797 1.3518 4.0494 1.3303 1.9004 1.1189 1.3983 6.1582 1.5746 4.6533 1.4897 5.8469 3.3870 3.2036 2.6834 2.0272 1.6406 2.5229 2.7092 1.3066 1.3906 1.3352 1.5245 1.1666 1.5385 1.1254 1.1153 2.1355 1.7583 1.7247 1.8280 1.0934 1.0849 1.0684 1.0883 1.0978 10.4142 9.8616 8.2663 1.0592 1.0618 1.0613 1.0604 1.0974 1.0610 1.0961 1.0988 1.1031 1.1031 1.0643 1.0639 0.0011 0.0027 0.0035 0.0082 0.0045 0.0096 0.0592 0.0181 0.0238 0.1612 0.1709 0.3956 0.2463 0.4067 0.4578 0.6552 0.2626 0.8217 0.9708 0.2860 0.9077 0.3168 0.4917 0.3468 0.4729 2.2360 0.6446 2.0298 0.7717 3.2259 2.0600 2.0626 1.7771 1.4010 1.1381 1.7759 1.9799 0.9717 1.2092 1.1815 1.4116 1.1009 1.5141 1.1085 1.1009 2.1755 1.8838 1.9100 2.0418 1.2931 1.3240 1.3513 1.3867 1.4272 16.1550 15.6626 13.5820 5.4488 5.5151 5.5814 5.5992 5.8134 5.6242 5.8424 5.9508 6.0595 6.1112 7.7130 7.7376 0.6181 0.8491 3.7170 0.0462 0.1530 0.5292 1.0829 0.0083 0.7672 1.4137 8.4239 3.5453 3.1294 38.0154 3.0024 6.7411 29.8986 2.0805 7.5696 68.3439 82.7176 130.6607 109.4405 12.5689 2.6515 2.7042 4.9359 0.8976 0.1511 269.0307 41.1115 46.0145 206.9218 0.7657 0.7456 3.6808 27.5686 0.6131 0.0358 33.4212 32.6891 0.0611 0.6814 0.1534 0.5089 23.1121 44.3296 2.8127 21.5413 33.2202 28.0841 0.1486 0.9798 22.0504 182.7366 78.3669 215.1774 23.2889 14.6448 5.3401 5.6157 14.4672 44.7585 0.0456 0.1238 5.8559 88.5019 37.0284 19.3071 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.37 0.00 0.00 -0.28 0.00 0.02 0.61 0.00 0.00 -0.08 0.00 -0.01 0.39 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 -0.08 0.02 0.03 -0.11 -0.02 -0.03 -0.11 -0.02 0.03 -0.05 0.01 -0.03 -0.05 0.00 0.05 0.01 0.00 -0.05 0.01 0.06 0.10 -0.19 -0.06 -0.10 -0.19 0.00 -0.02 -0.18 0.00 0.00 0.06 0.00 0.00 0.22 0.00 0.00 -0.14 0.01 0.00 0.07 0.00 -0.01 0.42 0.00 0.00 -0.07 0.00 0.00 -0.17 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.08 0.02 -0.01 -0.17 -0.02 0.01 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