Gaussian 09 GINC-KIMIK2106 CBGUSER 000152187 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 -1 1 AuxInfo=1/0/N:10,12,11,9,8,6,4,5,7,13,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20OO1O1C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s4;s4;s1s5;s4;s6;s6;s8;s9s11;s2s3s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10488.inp" -scrdir="/scratch/" chk=000152187.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 12 5 7 13 13 5 6 8 7 9 10 13 11 14 12 15 16 17 18 12 19 20 1.3525 1.3821 1.266 1.266 1.4571 1.3948 1.3949 1.2763 1.3948 1.4951 1.5071 1.3949 1.0873 1.3949 1.0869 1.095 1.0956 1.0951 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 1 4 4 9 1 4 4 11 6 6 12 6 6 6 16 16 17 8 8 12 9 9 11 2 2 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 6 8 8 4 9 10 10 13 11 14 14 12 15 15 16 17 18 17 18 18 12 19 19 11 20 20 3 7 7 121.3073 118.6926 120.0001 126.6027 120.0031 121.4734 118.5235 123.7967 120.0011 121.5024 118.4966 119.9968 121.024 118.9792 110.5832 111.8313 110.5829 107.1277 109.4561 107.129 119.9933 120.0212 119.9855 120.0057 120.0092 119.9852 129.2521 115.3744 115.3735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 4 5 4 5 5 7 5 7 7 13 7 13 16 16 16 16 -1 -1 -2 -2 170.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4174 176.7736 178.3651 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 6 7 8 5 5 8 8 5 5 6 6 6 6 8 8 13 4 4 10 10 4 4 4 9 9 9 1 1 4 4 14 14 6 6 15 15 8 8 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 6 6 6 6 8 8 8 8 13 13 13 13 7 9 9 9 9 10 10 10 10 10 10 13 13 11 11 11 11 12 12 12 12 12 12 12 12 1 1 1 9 10 9 10 11 14 11 14 2 3 2 3 1 12 15 12 15 16 17 18 16 17 18 2 3 12 19 12 19 11 20 11 20 9 20 9 20 -179.9904 179.954 -0.0045 -180.0 -0.0186 0.0142 179.9956 -179.9862 0.0031 0.0 179.9892 -0.0126 179.9773 179.9746 -0.0355 -179.8488 -0.019 179.9954 179.9991 0.0134 60.6929 179.9895 -60.7124 -119.3255 -0.0288 119.2693 179.9685 -0.0437 -0.0095 179.9926 -179.999 0.003 0.0095 -179.9953 179.9955 -0.0093 0.0047 -179.9905 -179.9973 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3941 LenP2D= 13905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00831 0.00976 0.01314 0.01594 0.01668 0.02140 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02479 0.07022 0.07135 0.07455 0.09721 0.14507 0.15878 0.15938 0.15992 0.15998 0.16002 0.16020 0.16088 0.19390 0.22009 0.22385 0.24538 0.24909 0.25028 0.28522 0.29833 0.32500 0.33542 0.34151 0.34307 0.34750 0.35121 0.35165 0.35261 0.35653 0.38082 0.41330 0.42958 0.43762 0.46417 0.46534 0.46881 0.49080 0.68614 0.76490 0.77795 RFO step: Lambda=-6.63720859D-06. 1 2 3 0.00082280 0.00000185 0.00000000 0.00000088 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.99839 2.96074 2.46248 2.43370 2.68327 2.72747 2.70338 2.50438 2.66616 2.85956 2.86796 2.66054 2.06970 2.68313 2.07485 2.08998 2.08708 2.08998 2.67683 2.07284 2.07242 2.11427 2.07693 2.09199 2.31215 2.06098 2.09353 2.12867 2.41722 2.10422 2.06094 2.11803 2.12899 2.06827 2.08592 1.95088 1.94151 1.95102 1.90186 1.81171 1.90186 2.09412 2.09239 2.09667 2.08607 2.09547 2.10164 2.29376 1.94260 2.04682 2.86147 2.73257 3.05124 3.01740 -3.14022 -3.13981 0.00148 -3.14135 0.00037 0.00013 -3.14133 3.14144 -0.00016 -0.00005 3.14154 0.00482 -3.13679 -3.13702 0.00455 -3.13915 -0.00010 -3.14158 3.14137 -0.00012 1.01102 3.14139 -1.01132 -2.13044 -0.00007 2.13041 -3.13837 0.00126 -0.00007 3.14154 3.14153 -0.00005 -0.00002 -3.14159 3.14146 -0.00011 0.00011 -3.14151 -3.14150 0.00006 0.00070 -0.00113 0.00106 -0.00048 0.00014 0.00012 -0.00006 -0.00035 -0.00008 0.00006 0.00000 0.00017 -0.00003 0.00019 0.00002 0.00003 0.00005 0.00003 0.00001 0.00006 0.00004 -0.00026 0.00020 0.00006 0.00032 0.00007 -0.00016 0.00009 -0.00028 -0.00010 0.00004 0.00005 -0.00012 0.00006 0.00007 0.00000 -0.00010 0.00001 0.00009 -0.00008 0.00009 0.00002 0.00001 -0.00003 0.00006 0.00001 -0.00006 0.00010 -0.00023 0.00013 0.00030 -0.00039 0.00008 -0.00016 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00005 -0.00007 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00004 0.00000 0.00005 -0.00008 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00016 0.00008 -0.00004 -0.00005 0.00002 -0.00003 -0.00006 0.00007 0.00012 0.00007 0.00009 0.00000 0.00006 0.00001 -0.00003 0.00009 -0.00002 0.00002 0.00004 0.00005 0.00006 -0.00009 0.00003 -0.00025 -0.00001 0.00004 -0.00003 -0.00024 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00005 0.00002 -0.00014 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00004 0.00006 -0.00002 0.00027 0.00020 0.00009 0.00008 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00031 -0.00030 0.00034 -0.00026 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00007 -0.00006 0.00000 0.00006 0.00033 -0.00022 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00306 -0.00256 0.00167 -0.00100 0.00062 0.00005 -0.00049 -0.00087 -0.00005 0.00031 -0.00005 0.00050 -0.00012 0.00041 0.00002 -0.00001 0.00025 -0.00001 -0.00002 0.00016 0.00015 -0.00132 0.00088 0.00044 -0.00097 0.00030 -0.00045 0.00015 -0.00002 -0.00052 0.00040 0.00012 -0.00069 0.00043 0.00027 -0.00002 -0.00038 0.00005 0.00065 -0.00105 0.00075 0.00011 0.00011 -0.00022 0.00036 0.00011 -0.00047 0.00015 -0.00142 0.00127 0.00268 -0.00209 0.00083 -0.00084 -0.00041 -0.00019 -0.00031 0.00013 0.00015 0.00002 0.00005 -0.00014 -0.00011 -0.00004 -0.00001 -0.00061 0.00057 -0.00049 0.00070 -0.00060 0.00000 -0.00001 -0.00002 -0.00004 -0.00009 0.00047 0.00120 -0.00006 0.00049 0.00123 -0.00009 0.00103 0.00004 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00300 -0.00271 0.00175 -0.00104 0.00057 0.00007 -0.00052 -0.00092 0.00001 0.00042 0.00002 0.00059 -0.00012 0.00047 0.00003 -0.00004 0.00034 -0.00003 0.00000 0.00020 0.00020 -0.00126 0.00079 0.00047 -0.00122 0.00029 -0.00041 0.00012 -0.00026 -0.00052 0.00041 0.00011 -0.00069 0.00043 0.00026 0.00002 -0.00038 0.00010 0.00067 -0.00119 0.00078 0.00012 0.00012 -0.00024 0.00035 0.00015 -0.00049 0.00011 -0.00136 0.00125 0.00295 -0.00190 0.00093 -0.00076 -0.00041 -0.00019 -0.00028 0.00014 0.00016 0.00001 0.00003 -0.00015 -0.00012 -0.00002 0.00000 -0.00031 0.00027 -0.00014 0.00044 -0.00059 0.00001 -0.00001 -0.00002 -0.00003 -0.00014 0.00047 0.00127 -0.00012 0.00049 0.00129 0.00023 0.00080 0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 3.00139 2.95803 2.46423 2.43266 2.68384 2.72754 2.70286 2.50346 2.66617 2.85999 2.86798 2.66112 2.06958 2.68360 2.07488 2.08995 2.08741 2.08995 2.67683 2.07304 2.07263 2.11301 2.07772 2.09245 2.31093 2.06127 2.09312 2.12879 2.41696 2.10370 2.06135 2.11814 2.12830 2.06870 2.08619 1.95090 1.94113 1.95112 1.90253 1.81052 1.90264 2.09423 2.09252 2.09644 2.08642 2.09562 2.10115 2.29387 1.94124 2.04807 2.86442 2.73067 3.05217 3.01664 -3.14063 -3.14001 0.00120 -3.14121 0.00053 0.00014 -3.14131 3.14128 -0.00029 -0.00008 3.14154 0.00452 -3.13652 -3.13716 0.00499 -3.13974 -0.00009 -3.14159 3.14135 -0.00015 1.01088 -3.14132 -1.01004 -2.13056 0.00042 2.13170 -3.13814 0.00206 -0.00004 3.14158 3.14153 -0.00004 -0.00002 -3.14158 3.14147 -0.00009 0.00009 -3.14153 -3.14153 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001128 0.000210 0.004065 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.802107e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 12 5 7 13 13 5 6 8 7 9 10 13 11 14 12 15 16 17 18 12 19 20 1.5867 1.5668 1.3031 1.2879 1.4199 1.4433 1.4306 1.3253 1.4109 1.5132 1.5177 1.4079 1.0952 1.4199 1.098 1.106 1.1044 1.106 1.4165 1.0969 1.0967 -DE/DX = 0.0007|-DE/DX = -0.0011|-DE/DX = 0.0011|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 5 5 6 1 4 4 9 1 4 4 11 6 6 12 6 6 6 16 16 17 8 8 12 9 9 11 2 2 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 6 8 8 4 9 10 10 13 11 14 14 12 15 15 16 17 18 17 18 18 12 19 19 11 20 20 3 7 7 121.1388 118.9993 119.862 132.4765 118.0857 119.9505 121.9638 138.4966 120.5629 118.0832 121.3539 121.9821 118.5032 119.5147 111.777 111.2405 111.7853 108.9685 103.8031 108.9688 119.9842 119.8853 120.1306 119.5231 120.0617 120.4152 131.423 111.3027 117.2742 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 A30 A31 A32 4 5 4 5 7 5 7 13 7 16 16 16 -1 -1 -2 163.95 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001 156.5647 174.8235 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 6 7 8 5 5 8 8 5 5 6 6 6 6 8 8 13 4 4 10 10 4 4 4 9 9 9 1 1 4 4 14 14 6 6 15 15 8 8 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 5 6 6 6 6 8 8 8 8 13 13 13 13 7 9 9 9 9 10 10 10 10 10 10 13 13 11 11 11 11 12 12 12 12 12 12 12 1 1 1 9 10 9 10 11 14 11 14 2 3 2 3 1 12 15 12 15 16 17 18 16 17 18 2 3 12 19 12 19 11 20 11 20 9 20 9 -179.9213 -179.8981 0.0848 -179.9862 0.021 0.0076 -179.9851 179.991 -0.0093 -0.003 179.9967 0.2764 -179.7249 -179.7378 0.2609 -179.86 -0.0056 -179.9993 179.987 -0.0067 57.9273 -180.0116 -57.9442 -122.0651 -0.0041 122.0633 -179.8156 0.0722 -0.004 179.9971 179.9963 -0.0026 -0.0012 -179.9998 179.9924 -0.0061 0.0061 -179.9953 -179.995 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,12,11,9,8,6,4,5,7,13,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20OO1O1C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s4;s4;s1s5;s4;s6;s6;s8;s9s11;s2s3s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.632995 0.000000 2.818376 2.287716 0.000000 2.510415 4.776925 5.000713 0.000000 1.352463 3.479529 3.549067 1.457058 0.000000 3.757144 5.171149 5.920004 1.394753 2.486035 0.000000 1.382100 2.347211 2.347159 2.723055 1.276278 3.573249 0.000000 2.936422 5.932112 5.722370 1.394895 2.453638 2.415907 3.679193 0.000000 4.924537 6.559951 7.268047 2.415886 3.759678 1.394829 4.923689 2.789682 0.000000 4.280214 4.495769 5.796748 2.521535 2.932635 1.495101 3.589096 3.797243 2.484456 0.000000 4.331072 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6.597099 5.012693 0.000000 4.329277 2.860914 4.780152 2.871588 2.895853 2.180544 3.166761 4.225399 3.305135 1.105971 4.893715 4.530365 3.522399 4.962338 3.545105 0.000000 5.593617 4.183085 6.267442 3.483644 4.025380 2.172677 4.558187 4.659205 2.665498 1.104433 4.895599 4.083536 4.980570 5.613321 2.398130 1.799171 0.000000 4.330034 2.857112 4.781798 2.871827 2.895912 2.180645 3.166681 4.225744 3.305213 1.105968 4.894053 4.530573 3.522545 4.962720 3.545084 1.740690 1.799173 0.000000 5.226547 7.728591 8.279548 3.457929 4.627911 3.962273 5.929410 2.173551 3.447096 5.475415 1.096900 2.183944 7.406626 2.524370 4.352399 5.970300 5.972989 5.970691 0.000000 6.517687 7.809125 9.023718 3.939886 5.359446 3.461808 6.644783 3.441744 2.186027 4.742692 2.186811 1.096679 7.908910 4.360860 2.510131 5.433898 4.762076 5.434074 2.522337 0.000000 1.8130236 0.4527957 0.3631054 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3956 LenP2D= 13925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.39D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.739163002612 -609.623352226598 0.115810776015 -609.088446024927 0.534906201671 -609.895660652342 -0.807214627415 -609.720443646469 0.175217005873 -609.962666378108 -0.242222731639 -610.044417978542 -0.081751600434 -610.061966700653 -0.017548722111 -610.066344223194 -0.004377522541 -610.066867492636 -0.000523269442 -610.067196732999 -0.000329240364 -610.067238775546 -0.000042042547 -610.067286317994 -0.000047542448 -610.067295469038 -0.000009151044 -610.067342435855 -0.000046966817 -610.067342284547 0.000000151307 -610.067342475571 -0.000000191024 -610.067342503868 -0.000000028297 -610.067342636919 -0.000000133051 -610.067342638363 -0.000000001444 -610.067342638502 -0.000000000139 -610.067342638498 0.000000000004 -610.067342638509 -0.000000000011 -610.067342639 23 6.085851142178e+02 -2.839759009210e+03 9.214624014203e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 2818572288 MDV= 2763987455 LenX= 2763987455 LenY= 2763966278 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.36206754e+00 -3.58548585e-01 -1.16196954e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.029374415 0.199598330 0.000020685 0.004845238 -0.046045207 0.000028788 0.013902894 0.032014773 -0.000003856 0.057844809 -0.006517037 0.000016334 -0.167599941 -0.088006716 -0.000013312 -0.014690869 -0.034222092 -0.000035645 0.105573426 -0.079138485 -0.000002550 -0.008004027 0.026534823 0.000015983 -0.000472697 -0.003052066 0.000022404 0.001805934 -0.004449264 -0.000021911 -0.001159955 0.009295472 -0.000007329 -0.019726197 0.003138514 -0.000006810 -0.010720472 -0.005543545 -0.000036390 0.007078929 0.002240785 -0.000003548 -0.000363553 -0.007247888 -0.000004036 0.009355372 -0.000672791 0.002531826 -0.005155837 -0.003499439 -0.000000991 0.009323645 -0.000670468 -0.002502423 -0.003465623 0.006348651 -0.000000763 -0.007745490 -0.000106351 0.000003544 0.199598330 0.041625989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.127766012190 -610.128144997841 -0.000378985651 -610.127695642107 0.000449355734 -610.128151612409 -0.000455970302 -610.128190829120 -0.000039216712 -610.128191585630 -0.000000756510 -610.128303506126 -0.000111920495 -610.128303184405 0.000000321721 -610.128303536820 -0.000000352415 -610.128303663321 -0.000000126501 -610.128303722900 -0.000000059579 -610.128303725335 -0.000000002435 -610.128303726122 -0.000000000787 -610.128303726174 -0.000000000052 -610.128303726183 -0.000000000009 -610.128303726182 0.000000000000 -610.128303726 16 6.072253045279e+02 -2.818667830217e+03 9.118911027516e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 2818572288 MDV= 2763987455 LenX= 2763987455 LenY= 2763966278 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.634372 -18.559552 -18.557054 -9.846330 -9.835287 -9.830362 -9.818391 -9.814992 -9.807426 -9.806761 -9.804680 -9.802282 -9.776835 -0.799739 -0.775829 -0.701373 -0.678004 -0.599524 -0.585497 -0.517438 -0.500711 -0.459656 -0.429849 -0.398523 -0.366398 -0.322909 -0.312534 -0.282459 -0.263585 -0.262990 -0.237519 -0.226985 -0.223303 -0.213393 -0.207841 -0.204352 -0.195847 -0.174188 -0.171239 -0.164801 -0.123734 -0.116115 -0.048799 -0.041029 -0.028536 -0.024784 0.033162 0.067439 0.116577 0.133989 0.184772 0.195694 0.197845 0.214799 0.225954 0.231423 0.236516 0.251340 0.268411 0.275037 0.285968 0.291016 0.301817 0.314184 0.333173 0.347020 0.350814 0.362881 0.387250 0.389699 0.414143 0.417398 0.420486 0.448763 0.452286 0.454643 0.462012 0.466158 0.467427 0.488420 0.502121 0.504525 0.508507 0.514401 0.519300 0.536574 0.548260 0.549423 0.583980 0.602232 0.610861 0.626501 0.655642 0.656052 0.680054 0.690410 0.708539 0.722164 0.774299 0.811422 0.815451 0.823807 0.841095 0.857915 0.884814 0.902132 0.919899 0.949727 0.983726 0.985408 1.005649 1.024625 1.036638 1.051349 1.082782 1.087962 1.141076 1.168215 1.185848 1.207746 1.212172 1.231390 1.293464 1.306164 1.328351 1.394067 1.415419 1.554383 1.727094 1.758142 1.865695 22.365348 22.580165 22.663698 22.676307 22.688519 22.747292 22.780818 22.801937 22.866452 22.891792 41.632824 41.681337 41.747424 29.119812 29.119039 29.118829 15.958365 15.953902 15.951785 15.953917 15.955484 15.956182 15.956529 15.955237 15.954914 15.955513 2.289292 2.524614 2.810469 1.500736 1.567013 1.618919 1.603586 2.055179 1.682546 1.416841 1.707329 1.397514 1.338978 1.323766 1.303827 1.271490 0.917757 1.266882 1.178516 2.273589 1.569504 1.080860 1.516004 1.944908 1.502637 2.028435 2.211381 1.303602 1.255004 2.354272 2.353924 2.427293 2.106476 1.573712 1.395890 1.744336 2.573451 2.550090 2.072448 1.218293 1.122252 1.137673 1.923801 1.158804 1.199630 1.207628 1.106086 0.906230 1.583854 1.796057 1.535292 1.301199 1.260336 1.326428 1.188937 1.351249 1.423783 1.999769 1.410203 1.460656 1.368010 1.523605 2.044636 2.284424 1.609448 1.366391 1.844668 1.445890 1.713392 2.123373 2.194011 1.492371 1.983283 2.363883 1.448201 1.851444 1.950010 2.105159 1.531512 2.254692 1.523291 3.476942 2.422684 2.022620 3.040362 2.637081 2.553481 2.725313 2.718751 2.330841 2.749505 3.641314 2.376688 2.694876 2.433446 2.886381 2.678392 2.851434 2.745841 2.801950 2.940635 2.902373 2.861420 2.978922 2.802957 2.772160 2.890465 2.543819 2.646233 2.792464 2.971541 3.197317 2.749185 2.664057 2.889362 4.996560 5.153336 5.265604 57.408928 57.404955 57.396919 57.402570 57.397306 57.396595 57.400608 57.393124 57.403611 57.385948 105.844474 105.852261 105.841867 6.072253045279D+02 PT778.100S Sat Sep 2 11:59:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C H H H H H H H -0.265197 -0.363164 -0.350851 0.210366 0.080808 0.333087 -0.016672 -0.442585 -0.464379 -0.822268 -0.249897 -0.266339 0.020515 0.265276 0.223074 0.241722 0.202170 0.241674 0.213169 0.209492 -1.00000 -9.83036 -9.81839 -9.81499 -9.80743 -9.80676 -9.80468 -9.80228 -9.77684 -0.79974 -0.77583 -0.70137 -0.67800 -0.59952 -0.58550 -0.51744 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22.89179 41.63282 41.68134 41.74742 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 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 -18.63437 -18.55955 -18.55705 -9.84633 -9.83529 -9.83036 -9.81839 -9.81499 -9.80743 -9.80676 -9.80468 -9.80228 -9.77684 -0.79974 -0.77583 -0.70137 -0.67800 -0.59952 -0.58550 -0.51744 -0.50071 -0.45966 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13286 0.85883 0.98618 0.96255 1.02113 0.86731 1.36081 0.34203 0.29922 0.54747 1.13254 0.85925 0.96575 0.86875 1.26499 1.02528 1.07546 0.48100 0.26146 0.44918 1.13253 0.85924 0.96800 0.86186 1.09189 1.22926 1.04799 0.30048 0.43400 0.42913 1.17431 0.81387 0.75218 0.43990 0.89299 0.92415 0.80993 -0.09102 -0.22327 0.21866 1.17444 0.81369 0.76674 0.44924 0.95275 0.72636 0.85604 -0.11698 0.09593 0.22066 1.17442 0.81388 0.75689 0.40635 0.91602 0.89767 0.75196 -0.07315 -0.15103 0.20001 1.17486 0.81341 0.79653 0.57097 0.95545 0.70675 0.74115 -0.01947 0.07547 0.16784 1.17438 0.81403 0.75061 0.55331 0.91655 0.93067 0.76157 0.08275 0.18849 0.26341 1.17439 0.81406 0.75023 0.54054 0.91580 0.92216 0.77399 0.07763 0.18863 0.27511 1.17418 0.81429 0.72179 0.74244 0.92494 0.87323 0.93839 0.17932 0.17231 0.26854 1.17440 0.81418 0.75159 0.51981 0.92149 0.91906 0.76805 0.03376 0.07290 0.26610 1.17440 0.81420 0.75091 0.51338 0.92158 0.90738 0.77676 0.15319 -0.02034 0.27173 1.17458 0.81404 0.79149 0.24853 0.84625 0.84792 0.77318 0.14594 0.10775 0.20867 0.51347 0.22773 0.51827 0.26687 0.50253 0.24173 0.51333 0.29876 0.50249 0.24141 0.51824 0.27542 0.51816 0.27810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C H H H H H H H -0.378381 -0.383640 -0.354365 0.288311 0.061150 0.306985 0.017047 -0.435750 -0.432543 -0.809430 -0.241338 -0.263185 0.041639 0.258795 0.214862 0.255742 0.187909 0.256107 0.206346 0.203741 -1.00000 -4.89343798e+00 2.91966202e-02 1.59069495e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.4379 0.0742 0.0040 12.4381 -132.1714 -87.1898 -79.1982 4.2203 -0.0045 -0.0360 -32.6516 12.3300 20.3216 4.2203 -0.0045 -0.0360 -188.7016 19.7832 0.0467 -34.1132 20.8071 -0.0599 21.4538 2.5270 0.0657 -0.0975 -3746.6462 -845.9020 -89.2456 109.3172 -0.4361 87.8530 -0.2217 0.1132 -0.1173 -686.0568 -532.2747 -159.7645 -0.3539 0.1839 21.6900 0 -610.1283037 3.245E-9 3.808E-4 -24.2756896,9.1670561,15.1086335,3.1376659,-0.0033383,-0.0267871 C01 [X(C10H7O3)] -4.9246062 -0.0916562 0.0011579 @ 0.000878323 -0.000542719 -0.000016169 -0.000347825 -0.001007831 0.000093862 -0.000415878 -0.000251539 0.000100817 -0.000182898 0.000316103 -0.000013099 -0.000024734 -0.001003889 -0.000001063 -0.000227205 -0.000088232 -0.000001832 -0.000734281 0.001334261 0.000116936 0.000205392 0.000062779 0.000005952 0.000137809 -0.000236071 0.000005360 0.000034289 -0.000110840 -0.000012733 -0.000129478 -0.000099280 -0.000000124 0.000022027 0.000165104 -0.000001123 0.000807826 0.001316800 -0.000287902 -0.000004944 -0.000026284 0.000000327 -0.000005863 -0.000021851 -0.000000707 0.000090696 0.000056798 -0.000027096 -0.000111213 0.000005910 0.000002294 0.000101684 0.000063256 0.000036661 -0.000048441 0.000036646 -0.000001528 -0.000045288 0.000030879 0.000001167 168.10519999999997 AuxInfo=1/0/N:10,12,11,9,8,6,4,5,7,13,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20OO1O1C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s4;s4;s1s5;s4;s6;s6;s8;s9s11;s2s3s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000152187 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H7O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10519999999997 -1 1 AuxInfo=1/0/N:10,12,11,9,8,6,4,5,7,13,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20OO1O1C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s4;s4;s1s5;s4;s6;s6;s8;s9s11;s2s3s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24987.inp" -scrdir="/scratch/" chk=000152187-Freq.chk nprocshared=8 mem=21GB #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 000152187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001311 0.000378 0.084592 0.018151 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.426208e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.4230917518 144 340 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,12,11,9,8,6,4,5,7,13,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20OO1O1C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s4;s4;s1s5;s4;s6;s6;s8;s9s11;s2s3s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.884124 0.000000 3.282916 2.361619 0.000000 2.752555 4.273396 5.110014 0.000000 1.586683 3.266288 3.721686 1.419925 0.000000 4.033612 4.352890 5.782827 1.443313 2.493768 0.000000 1.566757 2.332007 2.398584 2.715611 1.325263 3.538595 0.000000 3.185959 5.615444 6.117217 1.430569 2.456065 2.487130 3.756470 0.000000 5.198285 5.725597 7.186984 2.447669 3.758694 1.410870 4.905330 2.819840 0.000000 4.493969 3.398962 5.304107 2.560030 2.934614 1.513216 3.470077 3.871166 2.557497 0.000000 4.593854 6.729687 7.461387 2.465150 3.749589 2.865375 5.073256 1.407896 2.450445 4.378517 0.000000 5.443238 6.783080 7.932471 2.843240 4.262766 2.475596 5.550002 2.445820 1.419853 3.869871 1.416515 0.000000 2.884366 1.303086 1.287860 4.071775 2.778859 4.577705 1.517660 5.234819 5.988348 4.019199 6.505195 6.830492 0.000000 2.776233 5.914315 5.982609 2.172841 2.648909 3.467066 3.780463 1.095239 3.914733 4.731339 2.187779 3.447927 5.297870 0.000000 6.158605 6.135202 7.846839 3.441570 4.648966 2.162070 5.682107 3.917790 1.097963 2.754422 3.443368 2.181176 6.597100 5.012694 0.000000 4.329277 2.860914 4.780152 2.871587 2.895852 2.180544 3.166761 4.225398 3.305135 1.105972 4.893714 4.530365 3.522399 4.962338 3.545106 0.000000 5.593618 4.183086 6.267443 3.483644 4.025380 2.172677 4.558187 4.659205 2.665497 1.104433 4.895599 4.083537 4.980571 5.613322 2.398130 1.799172 0.000000 4.330035 2.857112 4.781798 2.871827 2.895911 2.180645 3.166681 4.225744 3.305213 1.105968 4.894054 4.530573 3.522545 4.962721 3.545084 1.740689 1.799173 0.000000 5.226547 7.728591 8.279548 3.457930 4.627911 3.962273 5.929410 2.173551 3.447096 5.475415 1.096900 2.183943 7.406627 2.524370 4.352399 5.970299 5.972989 5.970691 0.000000 6.517687 7.809125 9.023718 3.939885 5.359445 3.461808 6.644783 3.441743 2.186027 4.742692 2.186810 1.096679 7.908910 4.360860 2.510131 5.433897 4.762076 5.434074 2.522337 0.000000 C10H7O3(1-) 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 0 168.10519999999997 AuxInfo=1/0/N:10,12,11,9,8,6,4,5,7,13,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:20OO1O1C3C3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s4;s4;s1s5;s4;s6;s6;s8;s9s11;s2s3s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.8130234 0.4527956 0.3631054 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3956 LenP2D= 13925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.39D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.824017144557 -609.681248942847 0.142768201710 -609.223102584279 0.458146358568 -609.920597023957 -0.697494439678 -609.932074404154 -0.011477380196 -610.047175054358 -0.115100650204 -610.112020467867 -0.064845413510 -610.119632965957 -0.007612498089 -610.126888142343 -0.007255176386 -610.127847100674 -0.000958958331 -610.128196108221 -0.000349007547 -610.128237791682 -0.000041683461 -610.128245895309 -0.000008103627 -610.128259060057 -0.000013164748 -610.128301519977 -0.000042459919 -610.128301419131 0.000000100846 -610.128301641445 -0.000000222314 -610.128301663522 -0.000000022077 -610.128301711642 -0.000000048120 -610.128301714494 -0.000000002853 -610.128301714871 -0.000000000377 -610.128301715005 -0.000000000134 -610.128301715003 0.000000000002 -610.128301715 23 6.072252469482e+02 -2.818667544028e+03 9.118909036131e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 2818572288 MDV= 2763987219 LenX= 2763987219 LenY= 2763966042 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 1.91D+03 3.90D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 6.70D+02 5.02D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 4.73D+00 2.50D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 3.91D-03 9.92D-03. 49 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 7.54D-07 1.29D-04. 15 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 1.13D-10 1.08D-06. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 1.15D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.304 5.961 128.705 -0.014 -0.016 52.909 669.622 68.910 310.143 -0.039 -0.184 79.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT530.400S Sat Sep 2 12:01:14 2017 -18.63438 -18.55955 -18.55705 -9.84633 -9.83529 -9.83036 -9.81839 -9.81500 -9.80743 -9.80676 -9.80469 -9.80229 -9.77684 -0.79974 -0.77583 -0.70137 -0.67800 -0.59953 -0.58550 -0.51744 -0.50071 -0.45966 -0.42985 -0.39852 -0.36640 -0.32291 -0.31254 -0.28246 -0.26359 -0.26299 -0.23752 -0.22699 -0.22330 -0.21339 -0.20785 -0.20435 -0.19585 -0.17419 -0.17124 -0.16480 -0.12374 -0.11612 -0.04880 -0.04103 -0.02854 -0.02479 0.03316 0.06744 0.11657 0.13398 0.18477 0.19569 0.19783 0.21480 0.22595 0.23142 0.23651 0.25134 0.26841 0.27502 0.28595 0.29100 0.30180 0.31418 0.33316 0.34701 0.35078 0.36287 0.38718 0.38968 0.41413 0.41740 0.42046 0.44876 0.45228 0.45464 0.46201 0.46615 0.46742 0.48842 0.50212 0.50450 0.50850 0.51439 0.51928 0.53656 0.54826 0.54943 0.58398 0.60222 0.61086 0.62650 0.65564 0.65605 0.68006 0.69041 0.70855 0.72217 0.77431 0.81144 0.81545 0.82382 0.84110 0.85791 0.88481 0.90214 0.91991 0.94973 0.98374 0.98540 1.00565 1.02463 1.03664 1.05133 1.08278 1.08794 1.14104 1.16823 1.18584 1.20773 1.21217 1.23136 1.29344 1.30616 1.32834 1.39407 1.41540 1.55439 1.72707 1.75815 1.86568 22.36534 22.58016 22.66369 22.67630 22.68851 22.74729 22.78081 22.80193 22.86645 22.89179 41.63282 41.68134 41.74743 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 O O O C C C C C C C C C C H H H H H H H -0.378380 -0.383638 -0.354347 0.288244 0.061118 0.307048 0.017043 -0.435845 -0.432511 -0.809495 -0.241325 -0.263157 0.041636 0.258822 0.214870 0.255768 0.187933 0.256134 0.206346 0.203736 -1.00000 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 C C C C C C C C C C -0.378380 -0.383638 -0.354347 0.288244 0.061118 0.307048 0.017043 -0.177024 -0.217641 -0.109659 -0.034979 -0.059422 0.041636 -1.00000 4.90958330e+00 3.94237905e-01 8.82848060e-04 2.43304332e+02 5.96059955e+00 1.28704658e+02 -1.42458160e-02 -1.55462016e-02 5.29086173e+01 -184.4075 -93.1443 -8.5075 -1.8441 -0.0008 -0.0007 -0.0007 7.6772 29.2309 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 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 -184.4072 -93.1317 28.9051 68.6584 87.0023 125.5876 154.1517 187.3329 241.4900 282.9214 310.4374 345.2765 455.0817 459.1575 512.6778 528.7352 542.5962 605.1736 693.5979 698.9683 710.1399 746.7507 778.9201 843.9883 857.2986 901.8305 922.2849 965.0423 990.9527 1026.0643 1037.1648 1109.0371 1156.9938 1162.2728 1197.2970 1235.4730 1276.5029 1369.4606 1399.2301 1424.2226 1456.0408 1467.2248 1471.2472 1539.1124 1549.9380 1599.8747 1879.9430 2979.2927 3053.7946 3082.6090 3101.9972 3115.3841 3138.1141 3156.4781 13.2293 1.4616 9.8596 2.6689 6.9174 5.1190 7.5351 3.7935 5.3700 7.3782 3.8919 5.4456 3.0052 6.2483 6.8193 6.9924 3.8030 8.4291 11.5398 8.0535 2.5873 1.4082 5.8473 6.5237 1.3205 10.4499 1.3664 1.3053 1.6775 1.5807 2.0999 1.6999 13.7290 1.0663 2.5908 3.3997 1.5172 4.2143 1.3896 1.8747 1.0403 1.2213 2.8604 11.0922 5.9484 5.7682 11.9877 1.0371 1.0949 1.1009 1.0848 1.0890 1.0950 1.0979 0.2651 0.0075 0.0049 0.0074 0.0309 0.0476 0.1055 0.0784 0.1845 0.3480 0.2210 0.3825 0.3667 0.7761 1.0560 1.1517 0.6597 1.8188 3.2709 2.3182 0.7688 0.4627 2.0902 2.7379 0.5718 5.0074 0.6848 0.7162 0.9706 0.9805 1.3309 1.2319 10.8280 0.8487 2.1882 3.0574 1.4566 4.6566 1.6029 2.2405 1.2994 1.5491 3.6479 15.4813 8.4194 8.6989 24.9617 5.4236 6.0159 6.1637 6.1499 6.2273 6.3531 6.4449 33.0874 2.7232 0.4873 0.1498 6.9911 0.3246 2.7296 0.7748 11.6444 2.9095 7.2274 0.2540 5.2682 3.6161 1.9491 4.0969 0.1824 12.6486 4.3923 45.7449 14.8689 81.1004 16.1035 71.6469 3.0554 110.4678 3.6278 0.5585 2.1249 7.9902 33.3517 6.7915 303.9866 0.0874 1.7098 43.5842 1.9037 2.2668 14.0204 16.6276 14.5131 56.6648 24.5707 314.1299 1.2860 56.2647 77.3135 26.6224 10.5423 24.6228 8.8827 35.0678 54.7953 28.1101 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.66 -0.14 0.00 -0.08 0.16 0.00 -0.02 0.11 0.00 -0.07 -0.08 0.00 -0.09 -0.40 0.00 -0.12 -0.08 0.00 0.00 0.41 0.00 -0.04 -0.03 0.00 -0.11 -0.03 0.00 -0.10 -0.06 0.00 -0.04 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