Gaussian 09 GINC-KIMIK2021 CBGUSER 000125181 EM64L-G09RevD.01 18-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 192.08199999999994 0 1 AuxInfo=1/0/N:7,10,8,12,9,11,13,14,1,2,3,4,5,6/CRV:5.3,6.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:24O1O1OO1OO1CCC3CC3CC3C3HHHHHHHHHH/rB:;;;;;;;s1s7s8;s7;s2s8;s11;s3s4s10;s5s6s12;s7;s7;s8;s8;s10;s10;s12;s12;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12502.inp" -scrdir="/scratch/" chk=000125181.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 000125181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 12 12 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 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 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 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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 8 10 10 10 11 12 12 12 9 11 13 23 13 14 24 14 9 10 15 16 9 11 17 18 13 19 20 12 14 21 22 1.2304 1.2307 1.358 0.981 1.2217 1.3579 0.9809 1.2233 1.5222 1.5262 1.096 1.0962 1.5128 1.5129 1.0946 1.0955 1.5103 1.0962 1.096 1.5127 1.5051 1.0955 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 9 9 9 10 10 15 9 9 9 11 11 17 1 1 7 7 7 7 13 13 19 2 2 8 11 11 11 14 14 21 3 3 4 5 5 6 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 23 24 10 15 16 15 16 16 11 17 18 17 18 18 7 8 8 13 19 20 19 20 20 8 12 12 14 21 22 21 22 22 4 10 10 6 12 12 111.8818 111.8826 113.3152 107.9476 107.9007 109.8464 109.7038 107.9666 114.2244 109.0294 107.7182 109.1527 108.7319 107.7923 122.8572 120.7595 116.3723 112.6372 109.5941 109.6479 108.132 108.2741 108.4552 122.3545 120.9777 116.6609 113.8227 107.823 108.7876 108.7796 109.2751 108.2067 123.7002 110.0009 126.2973 123.2462 111.6205 125.1325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 10 10 15 15 16 16 9 9 9 15 15 15 16 16 16 11 11 17 17 18 18 9 9 17 17 18 18 7 7 19 19 20 20 2 2 2 8 8 8 11 11 21 21 22 22 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 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 4 10 6 12 1 8 1 8 1 8 13 19 20 13 19 20 13 19 20 1 7 1 7 1 7 2 12 2 12 2 12 3 4 3 4 3 4 14 21 22 14 21 22 5 6 5 6 5 6 -0.1641 -179.7262 -0.1235 -179.8168 2.6699 -176.1259 -119.2138 61.9904 124.3399 -54.456 178.2234 57.802 -61.1375 -60.9599 178.6187 59.6792 57.5688 -62.8527 178.2078 -86.4124 92.4105 151.1933 -29.9838 34.4804 -146.6968 -2.7569 178.191 119.5701 -59.482 -123.0855 57.8625 -179.3956 1.0563 -58.1375 122.3145 59.1807 -120.3673 -89.9065 30.8643 147.9962 89.1594 -150.0697 -32.9378 -179.968 0.3456 59.7982 -119.8881 -58.1403 122.1734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4777 LenP2D= 16099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.98D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00095 0.00101 0.00183 0.00451 0.00604 0.00954 0.02180 0.02242 0.02677 0.03598 0.03634 0.03867 0.04034 0.04459 0.04638 0.05079 0.05220 0.05300 0.06288 0.07109 0.08445 0.09408 0.09797 0.10024 0.12660 0.13182 0.13868 0.14159 0.15640 0.16263 0.18544 0.21153 0.21684 0.22259 0.22508 0.23761 0.24601 0.25368 0.25535 0.27288 0.27624 0.28760 0.29414 0.29642 0.31088 0.31470 0.32348 0.33594 0.34047 0.34079 0.34115 0.34181 0.34270 0.34557 0.34799 0.38297 0.41169 0.49641 0.51270 0.51350 0.52621 0.89536 0.90442 0.91735 0.93963 RFO step: Lambda=-8.59333851D-08. 1 2 3 0.00230104 0.00000213 0.00000000 0.00000112 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.38410 2.37281 2.64531 1.88210 2.36518 2.63716 1.88311 2.36761 2.87725 2.90246 2.09797 2.09435 2.90948 2.89423 2.08140 2.09960 2.86271 2.08482 2.09341 2.89437 2.87114 2.07848 2.10191 1.90894 1.91006 1.97901 1.89397 1.89158 1.92150 1.94422 1.82667 1.97657 1.93277 1.86504 1.90416 1.87171 1.91158 2.13399 2.13121 2.01778 1.95269 1.95636 1.91687 1.90723 1.88953 1.83651 2.12068 2.11914 2.04295 1.98343 1.92220 1.86494 1.91835 1.85962 1.91273 2.13094 1.93894 2.21309 2.13027 1.92880 2.22402 0.02055 -3.10026 -0.01668 3.11175 0.04205 -3.12106 -2.09871 1.02136 2.21029 -0.95282 -2.78053 1.35315 -0.68175 -0.65508 -2.80458 1.44370 1.36329 -0.78622 -2.82112 -0.80391 2.35916 -2.94931 0.21377 1.25308 -1.86703 -1.94648 1.16460 0.21465 -2.95745 2.28360 -0.88850 -2.86228 0.30130 -0.68521 2.47837 1.30623 -1.81337 -2.07260 0.08836 2.16462 1.09947 -3.02275 -0.94649 2.57615 -0.57949 0.41310 -2.74254 -1.65799 1.46956 -0.00007 -0.00002 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00008 0.00001 0.00000 0.00002 0.00005 -0.00001 0.00005 0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00009 0.00001 0.00003 -0.00019 0.00000 0.00010 -0.00002 -0.00003 0.00003 -0.00002 0.00012 -0.00022 0.00003 -0.00001 0.00007 -0.00001 0.00001 0.00030 -0.00004 0.00001 -0.00007 0.00008 0.00011 -0.00007 -0.00002 0.00012 -0.00010 0.00002 0.00007 -0.00030 0.00006 -0.00009 0.00022 0.00017 -0.00006 0.00009 -0.00010 0.00002 0.00000 -0.00003 -0.00005 0.00004 -0.00006 0.00010 0.00016 -0.00009 -0.00007 -0.00036 -0.00008 -0.00006 0.00012 0.00023 0.00018 0.00002 0.00002 -0.00004 0.00004 0.00015 -0.00019 0.00001 0.00009 0.00013 0.00020 -0.00008 -0.00010 0.00011 0.00009 -0.00002 -0.00004 -0.00057 -0.00060 -0.00067 -0.00071 -0.00075 -0.00082 -0.00068 -0.00072 -0.00079 -0.00040 -0.00038 -0.00051 -0.00049 -0.00041 -0.00040 0.00111 0.00098 0.00114 0.00101 0.00128 0.00115 0.00038 0.00047 0.00038 0.00047 0.00048 0.00057 0.00055 0.00038 0.00051 0.00067 0.00050 0.00064 -0.00096 -0.00088 -0.00068 -0.00061 -0.00109 -0.00101 -0.00007 -0.00001 0.00008 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00010 -0.00005 -0.00002 0.00009 -0.00002 0.00002 -0.00005 -0.00008 -0.00001 -0.00002 0.00008 0.00001 -0.00003 0.00002 -0.00009 -0.00002 -0.00005 0.00004 0.00000 0.00007 -0.00012 0.00007 -0.00020 -0.00021 0.00007 -0.00011 0.00038 0.00010 0.00007 0.00011 -0.00017 -0.00009 0.00003 0.00003 0.00006 -0.00004 0.00001 0.00006 -0.00002 -0.00004 0.00021 -0.00016 -0.00006 -0.00009 0.00019 -0.00009 -0.00002 0.00005 -0.00002 -0.00009 0.00009 0.00000 0.00001 -0.00006 0.00006 0.00008 -0.00020 0.00003 -0.00028 -0.00006 -0.00039 -0.00016 -0.00167 -0.00171 -0.00175 -0.00160 -0.00164 -0.00169 -0.00154 -0.00158 -0.00163 -0.00020 -0.00042 0.00024 0.00002 0.00020 -0.00003 0.00051 0.00047 0.00002 -0.00003 0.00029 0.00025 0.00060 0.00052 0.00062 0.00054 0.00065 0.00057 -0.00035 -0.00043 -0.00066 -0.00031 -0.00039 -0.00063 0.00008 0.00010 0.00021 0.00022 0.00025 0.00027 -0.00008 -0.00004 -0.00001 0.00002 0.00003 -0.00019 0.00000 0.00013 -0.00002 0.00007 -0.00002 -0.00003 0.00021 -0.00024 0.00005 -0.00006 -0.00001 -0.00001 -0.00001 0.00038 -0.00003 -0.00002 -0.00006 -0.00001 0.00009 -0.00011 0.00002 0.00012 -0.00003 -0.00011 0.00014 -0.00050 -0.00015 -0.00001 0.00011 0.00055 0.00004 0.00015 0.00001 -0.00016 -0.00009 0.00000 -0.00002 0.00011 -0.00009 0.00011 0.00021 -0.00011 -0.00011 -0.00015 -0.00024 -0.00013 0.00003 0.00042 0.00009 0.00000 0.00006 -0.00006 -0.00004 0.00024 -0.00020 0.00002 0.00003 0.00019 0.00028 -0.00028 -0.00007 -0.00017 0.00003 -0.00041 -0.00020 -0.00224 -0.00231 -0.00243 -0.00231 -0.00239 -0.00251 -0.00222 -0.00230 -0.00242 -0.00060 -0.00080 -0.00026 -0.00047 -0.00022 -0.00043 0.00161 0.00145 0.00115 0.00099 0.00157 0.00140 0.00098 0.00100 0.00100 0.00101 0.00113 0.00114 0.00020 -0.00005 -0.00015 0.00036 0.00011 0.00001 -0.00087 -0.00078 -0.00048 -0.00038 -0.00084 -0.00074 2.38402 2.37277 2.64530 1.88211 2.36522 2.63697 1.88311 2.36774 2.87723 2.90253 2.09794 2.09431 2.90969 2.89399 2.08145 2.09954 2.86270 2.08480 2.09340 2.89475 2.87111 2.07846 2.10185 1.90892 1.91015 1.97889 1.89399 1.89170 1.92147 1.94411 1.82681 1.97606 1.93262 1.86502 1.90428 1.87226 1.91161 2.13414 2.13121 2.01762 1.95260 1.95636 1.91685 1.90734 1.88944 1.83662 2.12090 2.11903 2.04284 1.98328 1.92196 1.86481 1.91838 1.86004 1.91282 2.13094 1.93900 2.21303 2.13023 1.92904 2.22383 0.02056 -3.10023 -0.01649 3.11203 0.04177 -3.12114 -2.09889 1.02139 2.20988 -0.95303 -2.78277 1.35084 -0.68418 -0.65739 -2.80697 1.44119 1.36106 -0.78852 -2.82354 -0.80451 2.35836 -2.94957 0.21329 1.25286 -1.86746 -1.94487 1.16604 0.21580 -2.95647 2.28517 -0.88710 -2.86129 0.30230 -0.68422 2.47938 1.30736 -1.81223 -2.07240 0.08831 2.16447 1.09984 -3.02264 -0.94648 2.57528 -0.58027 0.41263 -2.74292 -1.65882 1.46882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000020 0.008558 0.002301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.632819e-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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 8 10 10 10 11 12 12 12 9 11 13 23 13 14 24 14 9 10 15 16 9 11 17 18 13 19 20 12 14 21 22 1.2616 1.2556 1.3998 0.996 1.2516 1.3955 0.9965 1.2529 1.5226 1.5359 1.1102 1.1083 1.5396 1.5316 1.1014 1.1111 1.5149 1.1032 1.1078 1.5316 1.5193 1.0999 1.1123 -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 = 0.0001|-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 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 13 14 9 9 9 10 10 15 9 9 9 11 11 17 1 1 7 7 7 7 13 13 19 2 2 8 11 11 11 14 14 21 3 3 4 5 5 6 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 23 24 10 15 16 15 16 16 11 17 18 17 18 18 7 8 8 13 19 20 19 20 20 8 12 12 14 21 22 21 22 22 4 10 10 6 12 12 109.374 109.4385 113.3887 108.5163 108.3798 110.0939 111.3955 104.6604 113.2489 110.7395 106.8589 109.1006 107.2412 109.5252 122.2686 122.1092 115.6103 111.8809 112.0913 109.8288 109.2762 108.2621 105.2243 121.5061 121.4178 117.0523 113.6422 110.1337 106.853 109.9136 106.5484 109.5912 122.094 111.093 126.8008 122.0556 110.5123 127.4271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 10 10 15 15 16 16 9 9 9 15 15 15 16 16 16 11 11 17 17 18 18 9 9 17 17 18 18 7 7 19 19 20 20 2 2 2 8 8 8 11 11 21 21 22 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 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 4 10 6 12 1 8 1 8 1 8 13 19 20 13 19 20 13 19 20 1 7 1 7 1 7 2 12 2 12 2 12 3 4 3 4 3 4 14 21 22 14 21 22 5 6 5 6 5 1.1772 -177.632 -0.9556 178.2904 2.4091 -178.8238 -120.2475 58.5196 126.6403 -54.5926 -159.3128 77.5296 -39.0616 -37.5333 -160.6908 82.7179 78.1105 -45.047 -161.6383 -46.0606 135.1701 -168.9828 12.2479 71.7963 -106.973 -111.5253 66.7265 12.2986 -169.4495 130.8407 -50.9075 -163.9964 17.2635 -39.2598 142.0 74.8417 -103.8984 -118.7514 5.0626 124.0236 62.9951 -173.1908 -54.2299 147.6025 -33.2022 23.6689 -157.1358 -94.9956 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08199999999994 AuxInfo=1/0/N:7,10,8,12,9,11,13,14,1,2,3,4,5,6/CRV:5.3,6.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:24O1O1OO1OO1CCC3CC3CC3C3HHHHHHHHHH/rB:;;;;;;;s1s7s8;s7;s2s8;s11;s3s4s10;s5s6s12;s7;s7;s8;s8;s10;s10;s12;s12;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85917 0.97772 0.85344 1.31315 1.11689 0.95407 0.40337 0.22445 0.33673 1.13252 0.85914 0.98033 0.85301 1.31581 0.94396 1.11794 0.39924 0.33350 0.22210 1.13229 0.85943 0.95247 0.86908 1.03276 1.19169 1.25274 0.22299 0.39061 0.48944 1.13248 0.85921 0.97517 0.83824 1.27248 1.09649 1.03113 0.43242 0.21219 0.36740 1.13229 0.85944 0.95218 0.86752 1.08984 1.13024 1.25784 0.28605 0.31714 0.49393 1.13250 0.85919 0.97688 0.83885 1.20238 1.17165 1.02086 0.35904 0.28243 0.36233 1.17420 0.81418 0.72720 0.62762 0.87106 0.90422 0.93188 0.08585 0.13440 0.22902 1.17417 0.81403 0.72932 0.68180 0.88665 0.94567 0.90595 0.10584 0.22571 0.16956 1.17463 0.81380 0.79369 0.34234 0.91366 0.87868 0.66324 0.03232 0.03250 0.13824 1.17418 0.81421 0.72755 0.62323 0.86934 0.89325 0.95021 0.08231 0.11823 0.22877 1.17463 0.81389 0.79665 0.32225 0.91055 0.67118 0.87637 0.02273 0.14856 0.02694 1.17414 0.81409 0.72998 0.67017 0.89919 0.87891 0.96305 0.10764 0.13019 0.21684 1.17460 0.81397 0.80846 0.21085 0.82109 0.91310 0.72461 0.08478 0.12066 0.16567 1.17458 0.81404 0.81062 0.18408 0.80505 0.92551 0.73357 0.07007 0.11861 0.17717 0.51052 0.23955 0.50758 0.21164 0.50795 0.22473 0.50659 0.22006 0.50722 0.21703 0.50849 0.22749 0.50292 0.19984 0.50824 0.23342 0.47842 0.14335 0.47542 0.13549 2.6279 0.6343 -2.7791 3.8771 -55.9151 -92.2855 -80.5553 -0.9572 -5.1308 2.9951 20.3369 -16.0336 -4.3033 -0.9572 -5.1308 2.9951 -14.7377 10.5997 -4.4491 42.2941 66.9374 5.0806 -4.1118 2.6052 1.9916 -11.9979 -3603.1469 -877.4565 -250.9798 7.8034 -60.1464 52.7281 -3.0332 2.0669 3.4318 -736.3569 -762.2915 -162.8430 16.5593 -31.5549 2.9503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08199999999994 AuxInfo=1/0/N:7,10,8,12,9,11,13,14,1,2,3,4,5,6/CRV:5.3,6.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:24O1O1OO1OO1CCC3CC3CC3C3HHHHHHHHHH/rB:;;;;;;;s1s7s8;s7;s2s8;s11;s3s4s10;s5s6s12;s7;s7;s8;s8;s10;s10;s12;s12;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.019140 0.000000 5.125827 7.960959 0.000000 4.959971 7.212480 2.321166 0.000000 4.882579 4.442489 9.981255 9.398106 0.000000 3.938945 4.038038 8.619929 7.643044 2.318007 0.000000 2.441512 4.440085 3.745586 2.890758 6.739604 5.242880 0.000000 2.455001 2.435629 6.305093 5.284509 4.542364 3.060853 2.591377 0.000000 1.261609 3.474647 4.955013 4.314142 5.237160 3.911639 1.522575 1.539628 0.000000 2.827194 5.676578 2.404318 2.476479 7.634904 6.308772 1.535916 3.956770 2.556155 0.000000 2.993018 1.255638 7.386312 6.640484 3.694833 3.000578 3.802458 1.531563 2.564703 5.007878 0.000000 3.044851 2.434655 8.027188 7.527447 2.396213 2.488357 4.696474 2.612537 3.221675 5.642776 1.531636 0.000000 4.274570 6.902361 1.399840 1.251601 8.996970 7.472606 2.527479 5.095652 3.862791 1.514882 6.300723 7.052221 0.000000 3.781992 3.512087 8.786092 8.068267 1.395527 1.252885 5.424640 3.181976 3.953043 6.416493 2.553575 1.519344 7.731350 0.000000 3.142212 4.941725 4.003713 2.506870 7.041040 5.246946 1.110197 2.822090 2.150442 2.182482 4.264122 5.202840 2.626494 5.674009 0.000000 3.172273 4.130482 4.089654 3.216597 7.150128 5.755819 1.108280 2.789399 2.147246 2.197563 3.807397 4.948205 2.952489 5.841341 1.756027 0.000000 3.335453 2.558353 6.330277 5.055057 5.436630 3.877582 2.622722 1.101430 2.187380 4.138048 2.159361 3.526477 5.054149 4.093371 2.670899 2.468608 0.000000 2.824167 3.177015 6.790673 5.609508 4.159575 2.250710 3.196623 1.111062 2.144091 4.491110 2.142164 2.775224 5.538186 2.767650 3.124883 3.623516 1.807103 0.000000 3.067443 5.692438 2.522315 3.262589 7.873764 6.822770 2.202430 4.384682 2.984995 1.103237 5.163626 5.758109 2.148359 6.736486 3.095660 2.483119 4.584027 5.088920 0.000000 2.507769 6.028198 2.773248 3.072280 7.298438 6.029429 2.177277 4.162560 2.666104 1.107784 5.177013 5.529010 2.138645 6.156455 2.675058 3.091251 4.584957 4.499810 1.756754 0.000000 3.918136 2.566739 8.820671 8.445693 2.445494 3.317627 5.572438 3.538292 4.149554 6.469708 2.171495 1.099886 7.912649 2.157897 6.163540 5.696284 4.323761 3.805975 6.441587 6.397160 0.000000 2.253288 3.138655 7.325632 7.078332 2.914485 2.942754 4.315051 2.793222 2.824613 5.002622 2.137964 1.112282 6.467028 2.123264 4.934873 4.720347 3.822965 3.011616 5.064093 4.752552 1.807577 0.000000 6.028971 8.769788 0.995962 2.398351 10.844623 9.374518 4.477555 7.056961 5.778022 3.272856 8.214964 8.914328 1.968879 9.619997 4.552353 4.767321 6.993234 7.495176 3.480860 3.640032 9.734671 8.246002 0.000000 5.511573 5.237205 10.534207 9.843459 0.996501 2.395292 7.311292 5.113047 5.841930 8.217375 4.451790 3.269064 9.516931 1.966242 7.491201 7.790027 5.979040 4.539952 8.552303 7.820647 3.424903 3.742621 11.362726 0.000000 1.6008772 0.2296791 0.2212737 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4749 LenP2D= 16000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.30D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -760.872132601182 -760.990441532091 -0.118308930909 -761.131661414786 -0.141219882695 -760.298976392887 0.832685021899 -761.216935319589 -0.917958926702 -761.284919436542 -0.067984116953 -761.291543948405 -0.006624511863 -761.292016775259 -0.000472826854 -761.292098271308 -0.000081496049 -761.292106480947 -0.000008209639 -761.291992166264 0.000114314683 -761.291991782767 0.000000383497 -761.291992355169 -0.000000572402 -761.291992358388 -0.000000003219 -761.291992365813 -0.000000007425 -761.291992366291 -0.000000000478 -761.291992366338 -0.000000000047 -761.291992366347 -0.000000000010 -761.291992366 18 7.588145075712e+02 -3.499942225773e+03 1.123001346812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03391415e+00 2.49539178e-01 -1.09338544e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013151607 -0.037473477 0.006008422 -0.012119744 -0.001066242 0.032999079 -0.023642752 -0.016422212 0.008914119 0.010311160 0.044656807 -0.008987773 0.026060279 -0.012613460 -0.003457044 -0.026824812 0.033206335 0.000159934 -0.001167375 -0.005181549 0.002393540 -0.001815579 -0.000394867 -0.009516234 0.000937158 0.029387154 0.001107575 0.005115367 0.001221237 -0.001096483 0.002621609 0.007419845 -0.015653691 0.004849425 -0.011772029 -0.002469731 0.015851259 -0.032036066 -0.001124073 -0.003949878 -0.020364701 0.002472668 0.002159739 0.007177873 -0.005281574 0.004725729 0.007237764 0.000955632 0.005282012 0.007428170 -0.004721412 0.004430858 -0.005342790 -0.004295732 -0.002579822 -0.006255185 0.002829790 -0.004055904 -0.006664168 0.000575489 0.005125556 -0.001666071 0.003669121 0.006948414 -0.002451756 -0.005196733 -0.006734714 0.010131043 0.000655974 0.001623622 0.011838345 -0.000940863 0.044656807 0.013274741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.309839023850 -761.309882940908 -0.000043917058 -761.309882330086 0.000000610823 -761.309883291682 -0.000000961596 -761.309883401329 -0.000000109647 -761.309883425014 -0.000000023685 -761.309883425400 -0.000000000387 -761.309883425705 -0.000000000304 -761.309883425723 -0.000000000019 -761.309883426 9 7.579860137417e+02 -3.484657878873e+03 1.115790296416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830453 -18.822863 -18.788230 -18.786602 -18.781582 -18.780493 -10.063526 -10.052384 -10.022999 -10.019520 -9.935153 -9.933658 -9.933033 -9.929235 -1.038250 -1.029612 -0.984201 -0.976848 -0.957495 -0.949421 -0.754872 -0.742103 -0.707809 -0.653078 -0.594262 -0.562545 -0.514450 -0.491432 -0.476451 -0.464799 -0.460127 -0.448469 -0.434882 -0.433301 -0.424884 -0.412560 -0.399970 -0.393373 -0.388076 -0.364103 -0.360717 -0.354463 -0.351608 -0.343063 -0.340478 -0.335751 -0.324983 -0.295565 -0.288896 -0.255413 -0.248312 -0.233992 -0.223817 -0.094949 -0.085026 -0.070226 -0.063172 0.024200 0.027924 0.069084 0.081681 0.088953 0.103405 0.114358 0.126715 0.134764 0.138425 0.141831 0.151673 0.155555 0.163146 0.169555 0.179645 0.189432 0.206994 0.209981 0.212265 0.235194 0.245975 0.256294 0.276170 0.278065 0.287957 0.309565 0.331646 0.336290 0.344443 0.350770 0.357740 0.360903 0.383983 0.391306 0.404230 0.419759 0.426687 0.441366 0.448919 0.471837 0.477864 0.485247 0.493065 0.494532 0.500038 0.561263 0.573020 0.593895 0.594855 0.627088 0.639794 0.658617 0.677641 0.695013 0.717884 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1.586533 1.402077 1.617850 1.589733 1.779014 1.457561 1.548796 1.901642 1.370802 2.283178 1.663016 1.327684 1.200410 1.422751 1.509400 1.383859 1.917538 1.415416 1.491875 1.620376 1.541752 1.501587 1.779357 2.016636 1.829558 1.854298 2.290700 1.766282 2.269229 2.033130 2.071730 1.657095 2.051964 2.221821 2.702116 2.218116 2.662781 2.197235 2.786428 3.074999 2.998742 2.295516 1.983436 2.425270 2.667629 2.428646 2.546503 2.629144 2.450285 2.186983 2.510052 2.662025 2.797755 2.717194 2.685876 2.663850 2.694831 2.733780 2.730261 2.606031 2.906389 2.945420 2.890809 2.930615 2.756913 2.869748 2.853929 2.779385 2.673570 2.883008 2.892586 2.590319 2.695292 2.684803 2.687732 2.724783 2.734671 2.841686 2.891400 4.831859 4.782183 5.039922 5.185079 5.181431 5.206170 57.411860 57.404588 57.407075 57.405348 57.400810 57.378036 57.394717 57.380151 105.855152 105.855092 105.847070 105.843056 105.842569 105.842416 7.579860137417D+02 PT5586.700S 2017-07-18T09:35:26.000+02:00 Mulliken charges: 1 1 2 3 4 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85915 0.97628 0.86894 1.32701 1.07263 0.96821 0.43985 0.21810 0.35913 1.13257 0.85910 0.98254 0.85848 1.20244 1.11438 1.04075 0.39932 0.31022 0.27829 1.13238 0.85936 0.95573 0.88890 1.00006 1.20969 1.23284 0.21045 0.44655 0.47414 1.13255 0.85916 0.97779 0.85316 1.29421 1.04959 1.02983 0.44301 0.28872 0.31068 1.13239 0.85935 0.95757 0.88665 1.06575 1.22250 1.15262 0.29134 0.46641 0.36831 1.13254 0.85916 0.97674 0.85222 1.21737 1.05900 1.10017 0.42305 0.37218 0.25067 1.17423 0.81418 0.72520 0.65877 0.85119 0.90382 0.93720 0.06976 0.14945 0.23156 1.17419 0.81410 0.72429 0.71531 0.87539 0.91586 0.92613 0.09825 0.17287 0.20647 1.17472 0.81384 0.79638 0.36558 0.92770 0.85426 0.63970 0.02956 -0.00455 0.15669 1.17420 0.81423 0.72589 0.64082 0.84271 0.91463 0.94378 0.06820 0.13621 0.21844 1.17470 0.81390 0.79401 0.36050 0.82337 0.82058 0.78507 0.06683 0.06104 0.08060 1.17418 0.81414 0.72753 0.69110 0.92944 0.91114 0.88262 0.16476 0.15549 0.13108 1.17471 0.81397 0.81047 0.24376 0.87615 0.77712 0.75982 0.10283 0.10879 0.14570 1.17470 0.81402 0.81186 0.23231 0.78276 0.72755 0.90438 0.08541 0.14795 0.10141 0.49928 0.21530 0.50487 0.23624 0.50788 0.23071 0.48950 0.20233 0.50571 0.22823 0.49936 0.21766 0.50304 0.20955 0.48856 0.20132 0.47222 0.14713 0.47096 0.14643 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 O O O O O O C C C C C C C C H H H H H H H H H H -0.221831 -0.178107 -0.410091 -0.238703 -0.402889 -0.243094 -0.515375 -0.622857 0.246118 -0.479114 0.219389 -0.581479 0.186677 0.217646 0.285416 0.258888 0.261407 0.308171 0.266065 0.282980 0.287409 0.310117 0.380651 0.382605 0.00000 -2.63308366e-01 -4.72662986e-01 -2.29397566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6693 -1.2014 -0.5831 1.4937 -66.8032 -87.8547 -87.1394 -3.1772 -9.7343 0.6866 13.7959 -7.2556 -6.5403 -3.1772 -9.7343 0.6866 -48.9408 10.3158 45.5808 -4.6555 -49.6231 -19.9283 -4.5464 -12.8026 1.7146 -12.7215 -3713.5595 -477.1134 -463.7174 20.7631 -239.8634 -39.8122 -51.1629 22.0261 -47.3167 -955.3508 -886.4058 -155.3150 105.1547 -25.1940 -45.3705 0 -761.3098834 8.791E-9 3.947E-5 10.2568927,-5.3943751,-4.8625176,-2.3621434,-7.2371896,0.5104734 C01 [X(C8H10O6)] -0.2633084 -0.472663 -0.2293976 @ 0.000003011 0.000073501 0.000007817 -0.000007176 -0.000028838 0.000000184 -0.000014210 -0.000019897 0.000012189 -0.000007379 0.000018830 -0.000015639 -0.000017398 0.000011925 -0.000026788 -0.000022585 0.000025756 -0.000049991 0.000023817 0.000089879 -0.000010264 0.000114058 0.000033361 -0.000048976 0.000000490 -0.000177861 0.000012111 -0.000019930 -0.000006596 0.000007951 -0.000087699 0.000071878 0.000036807 0.000020155 -0.000065574 -0.000054700 0.000041740 -0.000004244 0.000006705 0.000059161 -0.000031735 0.000094815 -0.000004487 -0.000023445 0.000003447 -0.000015299 -0.000013414 0.000010719 -0.000013557 0.000017568 0.000018605 -0.000038468 0.000000398 0.000009493 0.000004470 -0.000001910 -0.000000709 0.000002537 0.000009371 -0.000015690 -0.000013283 0.000003425 -0.000005163 -0.000007634 0.000007626 0.000018832 -0.000006183 0.000007069 -0.000008587 0.000005850 0.000002926 -0.000003166 192.08199999999994 AuxInfo=1/0/N:7,10,8,12,9,11,13,14,1,2,3,4,5,6/CRV:5.3,6.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:24O1O1OO1OO1CCC3CC3CC3C3HHHHHHHHHH/rB:;;;;;;;s1s7s8;s7;s2s8;s11;s3s4s10;s5s6s12;s7;s7;s8;s8;s10;s10;s12;s12;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000125181 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08199999999994 0 1 AuxInfo=1/0/N:7,10,8,12,9,11,13,14,1,2,3,4,5,6/CRV:5.3,6.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:24O1O1OO1OO1CCC3CC3CC3C3HHHHHHHHHH/rB:;;;;;;;s1s7s8;s7;s2s8;s11;s3s4s10;s5s6s12;s7;s7;s8;s8;s10;s10;s12;s12;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3501.inp" -scrdir="/scratch/" chk=000125181-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 000125181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 12 12 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 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 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 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| 0.000230 0.000050 0.103785 0.035372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.322972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.5717002696 160 376 160 53 53 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 24 24 24 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 0 192.08199999999994 AuxInfo=1/0/N:7,10,8,12,9,11,13,14,1,2,3,4,5,6/CRV:5.3,6.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:24O1O1OO1OO1CCC3CC3CC3C3HHHHHHHHHH/rB:;;;;;;;s1s7s8;s7;s2s8;s11;s3s4s10;s5s6s12;s7;s7;s8;s8;s10;s10;s12;s12;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.019140 0.000000 5.125827 7.960959 0.000000 4.959971 7.212480 2.321165 0.000000 4.882579 4.442489 9.981256 9.398106 0.000000 3.938945 4.038037 8.619929 7.643043 2.318007 0.000000 2.441512 4.440085 3.745586 2.890758 6.739604 5.242880 0.000000 2.455001 2.435629 6.305093 5.284508 4.542364 3.060852 2.591377 0.000000 1.261610 3.474646 4.955013 4.314141 5.237160 3.911638 1.522575 1.539628 0.000000 2.827194 5.676578 2.404318 2.476478 7.634904 6.308772 1.535916 3.956771 2.556155 0.000000 2.993019 1.255638 7.386312 6.640483 3.694832 3.000578 3.802457 1.531563 2.564703 5.007878 0.000000 3.044852 2.434655 8.027188 7.527447 2.396212 2.488356 4.696474 2.612536 3.221675 5.642776 1.531635 0.000000 4.274570 6.902362 1.399839 1.251601 8.996970 7.472606 2.527480 5.095653 3.862792 1.514882 6.300724 7.052222 0.000000 3.781992 3.512086 8.786093 8.068267 1.395527 1.252885 5.424639 3.181975 3.953043 6.416493 2.553575 1.519344 7.731351 0.000000 3.142212 4.941725 4.003713 2.506869 7.041041 5.246946 1.110197 2.822090 2.150442 2.182482 4.264123 5.202840 2.626495 5.674009 0.000000 3.172273 4.130482 4.089654 3.216597 7.150128 5.755819 1.108280 2.789400 2.147246 2.197563 3.807397 4.948205 2.952489 5.841341 1.756027 0.000000 3.335453 2.558353 6.330277 5.055057 5.436630 3.877582 2.622721 1.101431 2.187380 4.138048 2.159361 3.526477 5.054150 4.093371 2.670899 2.468608 0.000000 2.824167 3.177014 6.790673 5.609508 4.159575 2.250709 3.196623 1.111061 2.144091 4.491110 2.142164 2.775223 5.538187 2.767649 3.124884 3.623516 1.807103 0.000000 3.067443 5.692438 2.522314 3.262589 7.873765 6.822770 2.202431 4.384683 2.984996 1.103237 5.163627 5.758109 2.148359 6.736487 3.095661 2.483119 4.584028 5.088920 0.000000 2.507768 6.028198 2.773249 3.072280 7.298437 6.029428 2.177277 4.162559 2.666104 1.107784 5.177013 5.529010 2.138646 6.156454 2.675058 3.091251 4.584957 4.499809 1.756754 0.000000 3.918136 2.566738 8.820671 8.445693 2.445494 3.317627 5.572437 3.538292 4.149554 6.469708 2.171494 1.099886 7.912649 2.157897 6.163540 5.696284 4.323760 3.805974 6.441587 6.397159 0.000000 2.253289 3.138655 7.325633 7.078332 2.914484 2.942754 4.315051 2.793222 2.824613 5.002622 2.137964 1.112282 6.467028 2.123264 4.934873 4.720347 3.822965 3.011616 5.064093 4.752552 1.807577 0.000000 6.028971 8.769789 0.995962 2.398352 10.844623 9.374518 4.477556 7.056961 5.778023 3.272856 8.214964 8.914328 1.968879 9.619998 4.552353 4.767321 6.993234 7.495177 3.480860 3.640033 9.734671 8.246003 0.000000 5.511573 5.237205 10.534207 9.843459 0.996501 2.395292 7.311292 5.113046 5.841930 8.217375 4.451790 3.269064 9.516931 1.966242 7.491201 7.790027 5.979040 4.539952 8.552303 7.820646 3.424903 3.742620 11.362726 0.000000 C8H10O6 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 0 192.08199999999994 AuxInfo=1/0/N:7,10,8,12,9,11,13,14,1,2,3,4,5,6/CRV:5.3,6.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:24O1O1OO1OO1CCC3CC3CC3C3HHHHHHHHHH/rB:;;;;;;;s1s7s8;s7;s2s8;s11;s3s4s10;s5s6s12;s7;s7;s8;s8;s10;s10;s12;s12;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6008775 0.2296791 0.2212737 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= 5460 NPrTT= 28290 LenC2= 4749 LenP2D= 16000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.30D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -760.897956440320 -761.009375918443 -0.111419478123 -761.143816087572 -0.134440169129 -760.246583120646 0.897232966926 -761.229391376860 -0.982808256214 -761.300107788955 -0.070716412095 -761.309273838370 -0.009166049415 -761.309651753319 -0.000377914949 -761.309742507691 -0.000090754372 -761.309749002405 -0.000006494714 -761.309870395556 -0.000121393151 -761.309870282573 0.000000112983 -761.309870503407 -0.000000220834 -761.309870531976 -0.000000028570 -761.309870540680 -0.000000008704 -761.309870541064 -0.000000000384 -761.309870541102 -0.000000000038 -761.309870541115 -0.000000000013 -761.309870541 18 7.579860574734e+02 -3.484658089231e+03 1.115790460947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047450. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 1.47D+02 5.36D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 7.46D+01 3.07D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 2.21D-01 5.33D-02. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 1.56D-04 1.60D-03. 55 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 1.57D-08 9.50D-06. 6 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 2.05D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 5.07D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.559 1.353 89.777 5.012 2.687 89.660 186.582 -4.203 180.441 18.294 13.395 194.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT871.500S 2017-07-18T09:39:21.000+02:00 -18.83045 -18.82286 -18.78822 -18.78659 -18.78158 -18.78050 -10.06352 -10.05238 -10.02300 -10.01952 -9.93516 -9.93366 -9.93303 -9.92924 -1.03825 -1.02961 -0.98420 -0.97685 -0.95749 -0.94942 -0.75487 -0.74210 -0.70781 -0.65308 -0.59426 -0.56254 -0.51445 -0.49143 -0.47645 -0.46480 -0.46013 -0.44847 -0.43488 -0.43330 -0.42488 -0.41256 -0.39997 -0.39337 -0.38807 -0.36410 -0.36072 -0.35446 -0.35161 -0.34306 -0.34048 -0.33575 -0.32498 -0.29556 -0.28890 -0.25541 -0.24831 -0.23399 -0.22381 -0.09494 -0.08503 -0.07023 -0.06317 0.02420 0.02792 0.06908 0.08168 0.08895 0.10343 0.11436 0.12671 0.13477 0.13842 0.14183 0.15168 0.15556 0.16315 0.16956 0.17965 0.18943 0.20700 0.20999 0.21227 0.23519 0.24600 0.25630 0.27617 0.27807 0.28799 0.30956 0.33165 0.33629 0.34450 0.35078 0.35774 0.36091 0.38398 0.39131 0.40423 0.41977 0.42671 0.44137 0.44892 0.47185 0.47785 0.48524 0.49307 0.49454 0.50004 0.56125 0.57303 0.59390 0.59486 0.62709 0.63979 0.65862 0.67763 0.69502 0.71789 0.73118 0.75188 0.75876 0.78064 0.80228 0.80576 0.81910 0.83379 0.84201 0.86302 0.89889 0.90338 0.92097 0.92316 0.93573 0.97117 0.98951 0.99416 1.03515 1.08511 1.11606 1.15618 1.16887 1.20170 1.23378 1.35153 1.39822 1.54231 1.55224 1.60809 1.66224 1.67214 1.69218 22.31425 22.36977 22.41721 22.47813 22.57632 22.60227 22.62329 22.64787 41.42836 41.43770 41.48093 41.51150 41.51657 41.52649 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 O O O O O O C C C C C C C C H H H H H H H H H H -0.221849 -0.178110 -0.410100 -0.238711 -0.402912 -0.243118 -0.515360 -0.622789 0.246094 -0.479146 0.219319 -0.581423 0.186710 0.217693 0.285424 0.258888 0.261397 0.308158 0.266067 0.282992 0.287405 0.310124 0.380651 0.382599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O C C C C C C C C -0.221849 -0.178110 -0.029449 -0.238711 -0.020313 -0.243118 0.028952 -0.053235 0.246094 0.069913 0.219319 0.016105 0.186710 0.217693 0.00000 2.60940916e-01 -5.14202495e-01 -1.13740357e-01 1.39559267e+02 1.35349632e+00 8.97767052e+01 5.01165072e+00 2.68745649e+00 8.96601885e+01 -5.6293 -4.8148 -0.0008 -0.0002 0.0005 8.7254 12.1802 23.1965 28.2702 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 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 11.2284 23.1622 28.2197 49.3269 54.0000 73.1046 87.9391 129.9162 166.0327 186.9206 267.5173 273.8139 351.0958 395.1315 454.9243 457.3229 482.4430 506.0757 520.2818 549.5591 577.7376 611.8879 647.6998 662.8387 688.9943 754.4731 795.5535 845.1451 885.4227 908.2333 920.5396 972.8755 1011.0634 1027.5307 1054.5852 1072.4870 1102.4648 1138.3993 1154.8446 1181.4027 1224.6589 1240.4656 1254.5995 1264.1771 1284.1729 1321.9289 1340.7620 1377.1945 1411.2233 1430.0055 1433.8428 1444.3441 1613.1362 1641.4856 1649.4448 1663.0277 2951.6217 2963.1290 2977.2555 3008.0171 3024.4149 3077.7500 3093.5751 3113.5458 3507.2198 3512.8821 8.2630 7.8904 8.6822 4.1086 10.7773 3.9818 5.7542 2.9286 4.7980 4.4965 6.0664 8.2256 3.4662 2.7377 4.1726 2.9066 2.9120 2.2514 2.2955 3.4160 4.0568 2.7975 1.3639 1.7001 3.8023 2.0334 2.9873 4.3990 4.0757 3.3264 2.0603 2.3989 2.2895 3.1471 2.4796 2.2256 1.8543 1.4555 1.9453 1.2412 1.5845 1.3965 1.3529 1.5116 1.4166 1.9248 2.0529 1.9931 1.1005 1.0991 1.1046 1.0857 7.8570 8.6626 8.1734 8.1638 1.0669 1.0647 1.0628 1.0657 1.0950 1.0953 1.0954 1.0927 1.0639 1.0640 0.0006 0.0025 0.0041 0.0059 0.0185 0.0125 0.0262 0.0291 0.0779 0.0926 0.2558 0.3634 0.2517 0.2518 0.5088 0.3582 0.3993 0.3397 0.3661 0.6078 0.7978 0.6171 0.3371 0.4401 1.0635 0.6820 1.1139 1.8513 1.8826 1.6167 1.0286 1.3378 1.3789 1.9577 1.6248 1.5083 1.3279 1.1114 1.5286 1.0207 1.4001 1.2660 1.2547 1.4233 1.3764 1.9818 2.1744 2.2273 1.2913 1.3243 1.3380 1.3345 12.0462 13.7522 13.1017 13.3028 5.4762 5.5079 5.5508 5.6815 5.9013 6.1127 6.1764 6.2410 7.7107 7.7358 0.6044 2.1337 1.1318 1.5036 2.0056 2.7910 4.7512 0.4124 7.7583 22.5069 1.4467 1.5879 17.8876 6.3988 5.3656 33.2521 10.3100 56.8017 30.2966 22.4674 30.9861 41.2762 121.4970 117.3912 28.2320 9.2480 7.2432 11.1833 12.7280 0.3968 6.9112 1.5203 91.3052 65.3350 368.7849 156.7349 11.7296 9.1419 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