Gaussian 09 GINC-KIMIK2024 CBGUSER 000154309 EM64L-G09RevD.01 1-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 156.09449999999998 0 1 AuxInfo=1/0/N:7,11,12,9,10,6,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:20OOOCCC3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s4;s4;s2s6;s6;s8;s9;s10s11;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31573.inp" -scrdir="/scratch/" chk=000154309.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 000154309 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 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 3 4 5 8 5 5 6 7 13 8 9 14 15 16 10 11 17 12 18 12 19 20 1.4808 1.4462 1.465 1.3897 1.4462 1.5443 1.5396 1.4996 1.0938 1.4085 1.388 1.0957 1.0956 1.0953 1.381 1.4 1.0854 1.3935 1.0837 1.4044 1.0869 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 5 1 1 1 1 5 5 6 2 2 2 3 3 4 4 4 8 4 4 4 14 14 15 2 2 6 6 6 11 8 8 12 9 9 12 10 10 11 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 8 5 5 6 7 6 7 7 3 4 13 4 13 13 8 9 9 14 15 16 15 16 16 6 10 10 11 17 17 12 18 18 12 19 19 11 20 20 91.3534 108.0056 91.158 88.6467 116.875 112.5118 100.9372 118.4629 116.0601 115.2169 109.2845 112.3121 88.8346 112.1248 117.2168 109.4792 132.1908 118.3301 111.3343 111.5124 111.2949 107.301 107.3261 107.8605 112.2932 124.1259 123.5807 119.3104 120.5979 120.0917 117.317 121.6429 121.0401 120.8803 119.6053 119.5144 120.5815 119.8328 119.5857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 3 3 3 8 8 8 5 5 1 1 1 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 9 9 4 4 8 8 2 2 6 6 6 6 17 17 8 8 18 18 9 9 19 19 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 4 4 4 5 5 5 8 8 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 5 6 7 3 4 13 6 10 2 4 13 2 3 13 2 3 13 2 3 13 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 2 10 2 10 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 0.674 -0.6313 100.952 -121.0459 98.2836 0.1805 -131.6821 -0.1938 179.951 -111.4579 -0.6312 118.4169 117.028 0.6463 -113.756 -0.0995 -116.4811 129.1165 -127.9586 115.6598 1.2575 -94.0824 85.9134 -0.013 179.9828 129.3954 -50.6088 47.985 167.795 -71.7102 -53.295 66.515 -172.9902 -173.6501 -53.84 66.6548 0.1297 179.9858 -179.8667 -0.0107 179.9905 -0.0754 -0.014 179.9201 179.8784 -0.1065 0.0393 -179.9457 0.009 179.9866 -179.9255 0.0521 -0.0435 179.9971 179.9416 -0.0179 0.0208 179.9803 -179.9569 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 3916 NPrTT= 20376 LenC2= 3753 LenP2D= 13596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.70D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00693 0.01243 0.01478 0.02060 0.02096 0.02114 0.02136 0.02186 0.02247 0.02267 0.02792 0.04220 0.04439 0.05807 0.05918 0.07130 0.07603 0.11439 0.12512 0.15523 0.15932 0.15980 0.15999 0.16004 0.16008 0.16076 0.16873 0.19470 0.22021 0.22535 0.22602 0.24580 0.25068 0.28872 0.30457 0.32063 0.34089 0.34189 0.34216 0.34447 0.34899 0.35192 0.35263 0.35470 0.36295 0.36485 0.39072 0.42768 0.44034 0.44569 0.46180 0.48095 0.51051 RFO step: Lambda=-1.08033158D-07. 1 2 0.00090751 0.00000082 0.00000117 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.98578 2.93147 2.76714 2.69046 2.80819 2.94877 2.85130 2.86745 2.07707 2.67448 2.65736 2.08371 2.08776 2.08796 2.64674 2.67817 2.07013 2.67918 2.06553 2.67870 2.06863 2.07013 1.55106 1.86022 1.57727 1.54884 1.94485 1.91762 1.79295 2.11882 2.07225 1.98389 1.89557 1.87844 1.60593 1.93931 2.15240 1.89853 2.29472 2.08977 1.92958 1.93373 1.92351 1.90715 1.88537 1.88325 1.96849 2.16762 2.14605 2.07072 2.10987 2.10251 2.03814 2.11669 2.12835 2.10281 2.09190 2.08847 2.11883 2.07799 2.08636 0.00929 -0.00885 1.79211 -2.15744 1.63553 -0.12444 -2.49215 0.12438 -3.06465 -1.95262 -0.00924 2.20861 2.03101 0.00941 -2.03318 0.08150 -1.94010 2.30049 -2.28626 1.97533 -0.06726 -1.64331 1.47832 -0.00798 3.11365 2.38545 -0.77611 0.92588 3.04290 -1.15720 -0.83940 1.27762 -2.92249 -3.09044 -0.97341 1.10966 -0.07225 3.11610 3.08657 -0.00827 -3.11008 0.01660 0.00975 3.13643 -3.08885 0.05290 0.00062 -3.14082 -0.00404 3.13211 -3.13078 0.00536 0.00531 -3.13727 -3.13645 0.00416 -0.00365 3.13892 -3.13981 0.00277 0.00005 -0.00006 0.00012 -0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00017 0.00059 -0.00022 -0.00025 0.00021 -0.00015 0.00019 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00013 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00023 0.00010 -0.00011 -0.00017 0.00014 0.00027 -0.00012 -0.00005 0.00026 -0.00043 -0.00048 0.00005 -0.00016 0.00086 0.00000 -0.00003 0.00003 0.00003 -0.00030 -0.00009 0.00022 0.00004 0.00011 0.00002 0.00002 -0.00005 0.00001 -0.00004 0.00003 -0.00001 -0.00007 0.00008 -0.00003 0.00001 0.00002 0.00005 -0.00006 0.00002 -0.00128 0.00122 0.00146 0.00137 0.00078 0.00082 0.00040 -0.00041 -0.00074 0.00166 0.00127 0.00222 -0.00108 -0.00130 -0.00146 -0.00089 -0.00111 -0.00127 -0.00100 -0.00122 -0.00138 0.00066 0.00081 0.00061 0.00075 0.00067 0.00082 0.00080 0.00090 0.00079 0.00089 0.00100 0.00089 0.00065 0.00075 0.00064 -0.00016 0.00017 -0.00028 0.00004 -0.00022 -0.00025 -0.00006 -0.00009 0.00032 0.00033 -0.00004 -0.00003 0.00008 0.00004 0.00011 0.00007 0.00007 0.00002 0.00006 0.00001 -0.00009 -0.00004 -0.00004 0.00000 0.00009 -0.00014 0.00025 -0.00013 -0.00007 -0.00018 -0.00006 -0.00002 -0.00006 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00013 -0.00014 -0.00002 -0.00009 0.00002 0.00006 -0.00006 0.00006 -0.00004 0.00006 -0.00018 0.00012 -0.00005 0.00012 -0.00007 -0.00004 0.00010 -0.00006 0.00015 -0.00001 -0.00009 0.00001 0.00000 0.00015 -0.00005 -0.00009 -0.00005 0.00004 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00081 0.00077 0.00082 0.00084 0.00079 0.00063 0.00057 -0.00030 -0.00016 0.00068 0.00080 0.00098 -0.00080 -0.00082 -0.00089 -0.00070 -0.00072 -0.00080 -0.00079 -0.00081 -0.00089 0.00054 0.00033 0.00052 0.00031 0.00054 0.00033 -0.00044 -0.00049 -0.00040 -0.00040 -0.00045 -0.00036 -0.00049 -0.00054 -0.00046 -0.00018 -0.00031 0.00001 -0.00013 0.00069 0.00023 0.00046 0.00000 -0.00021 -0.00009 -0.00005 0.00006 -0.00062 -0.00029 -0.00016 0.00017 -0.00011 0.00009 -0.00023 -0.00003 0.00046 0.00026 0.00012 -0.00008 0.00011 0.00003 0.00084 -0.00036 -0.00031 0.00004 -0.00020 0.00017 -0.00005 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00009 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00010 -0.00004 -0.00013 -0.00027 0.00017 0.00033 -0.00019 0.00001 0.00023 -0.00036 -0.00065 0.00018 -0.00021 0.00098 -0.00007 -0.00007 0.00014 -0.00003 -0.00015 -0.00011 0.00014 0.00005 0.00011 0.00017 -0.00003 -0.00015 -0.00004 0.00001 0.00003 0.00003 -0.00008 0.00005 -0.00003 0.00002 0.00001 0.00006 -0.00005 -0.00001 -0.00209 0.00199 0.00228 0.00221 0.00157 0.00145 0.00098 -0.00071 -0.00091 0.00235 0.00207 0.00319 -0.00187 -0.00211 -0.00235 -0.00159 -0.00183 -0.00207 -0.00180 -0.00204 -0.00228 0.00120 0.00113 0.00113 0.00106 0.00121 0.00115 0.00036 0.00042 0.00039 0.00050 0.00055 0.00053 0.00015 0.00020 0.00018 -0.00033 -0.00014 -0.00027 -0.00008 0.00048 -0.00001 0.00040 -0.00009 0.00011 0.00023 -0.00010 0.00003 -0.00054 -0.00025 -0.00005 0.00024 -0.00005 0.00011 -0.00017 -0.00002 0.00037 0.00021 0.00008 -0.00008 2.98588 2.93150 2.76798 2.69010 2.80787 2.94881 2.85110 2.86762 2.07703 2.67449 2.65738 2.08369 2.08776 2.08795 2.64683 2.67816 2.07013 2.67917 2.06555 2.67871 2.06864 2.07014 1.55109 1.86032 1.57722 1.54871 1.94458 1.91779 1.79328 2.11863 2.07226 1.98412 1.89521 1.87778 1.60611 1.93910 2.15338 1.89846 2.29466 2.08991 1.92954 1.93358 1.92340 1.90729 1.88542 1.88336 1.96866 2.16759 2.14590 2.07067 2.10987 2.10254 2.03817 2.11661 2.12840 2.10278 2.09192 2.08848 2.11889 2.07794 2.08635 0.00720 -0.00686 1.79439 -2.15524 1.63711 -0.12298 -2.49118 0.12366 -3.06556 -1.95027 -0.00716 2.21181 2.02914 0.00730 -2.03553 0.07991 -1.94193 2.29842 -2.28806 1.97329 -0.06954 -1.64211 1.47945 -0.00686 3.11471 2.38666 -0.77496 0.92624 3.04332 -1.15681 -0.83891 1.27817 -2.92196 -3.09029 -0.97321 1.10985 -0.07258 3.11596 3.08629 -0.00835 -3.10960 0.01659 0.01015 3.13634 -3.08874 0.05313 0.00052 -3.14079 -0.00458 3.13186 -3.13084 0.00560 0.00526 -3.13716 -3.13662 0.00415 -0.00328 3.13914 -3.13973 0.00269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000019 0.004250 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.411210e-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 1 1 2 2 3 4 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 3 4 5 8 5 5 6 7 13 8 9 14 15 16 10 11 17 12 18 12 19 20 1.58 1.5513 1.4643 1.4237 1.486 1.5604 1.5088 1.5174 1.0991 1.4153 1.4062 1.1027 1.1048 1.1049 1.4006 1.4172 1.0955 1.4178 1.093 1.4175 1.0947 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 5 1 1 1 1 5 5 6 2 2 2 3 3 4 4 4 8 4 4 4 14 14 15 2 2 6 6 6 11 8 8 12 9 9 12 10 10 11 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 8 5 5 6 7 6 7 7 3 4 13 4 13 13 8 9 9 14 15 16 15 16 16 6 10 10 11 17 17 12 18 18 12 19 19 11 20 20 88.8693 106.5829 90.3706 88.7421 111.4318 109.8714 102.7285 121.3992 118.731 113.6687 108.6082 107.6265 92.0131 111.1142 123.3236 108.7776 131.4779 119.7351 110.5565 110.7944 110.2088 109.2719 108.0237 107.9021 112.7864 124.1954 122.9597 118.6433 120.8864 120.4647 116.777 121.2775 121.9455 120.4821 119.8568 119.6603 121.4002 119.0601 119.5397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 3 3 3 8 8 8 5 5 1 1 1 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 9 9 4 4 8 8 2 2 6 6 6 6 17 17 8 8 18 18 9 9 19 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 4 4 4 5 5 5 8 8 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 5 6 7 3 4 13 6 10 2 4 13 2 3 13 2 3 13 2 3 13 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 2 10 2 10 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 0.5322 -0.507 102.6803 -123.6123 93.7091 -7.1299 -142.7898 7.1262 -175.5915 -111.8768 -0.5293 126.5442 116.3684 0.5393 -116.4926 4.6695 -111.1596 131.8085 -130.9928 113.1781 -3.8538 -94.1548 84.7015 -0.4573 178.399 136.6761 -44.4676 53.049 174.3456 -66.3028 -48.0943 73.2023 -167.4461 -177.0691 -55.7725 63.5791 -4.1395 178.5395 176.8473 -0.4737 -178.1943 0.9513 0.5586 179.7043 -176.9781 3.031 0.0354 -179.9554 -0.2313 179.4567 -179.3807 0.3073 0.304 -179.7522 -179.7052 0.2386 -0.2093 179.8471 -179.8979 -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 = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:7,11,12,9,10,6,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:20OOOCCC3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s4;s4;s2s6;s6;s8;s9;s10s11;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.129726 0.000000 1.480795 2.458232 0.000000 1.446199 2.454637 2.094136 0.000000 2.090641 1.464978 1.446192 1.544272 0.000000 2.544588 2.323785 3.096777 1.539611 2.378526 0.000000 2.449678 3.662713 3.232692 1.499585 2.615506 2.578315 0.000000 3.280684 1.389681 3.203175 2.408399 2.309974 1.408461 3.600983 0.000000 3.507337 3.608056 4.348499 2.677157 3.757505 1.387965 3.303691 2.401166 0.000000 4.556149 2.447816 4.471034 3.739473 3.644695 2.458193 4.846759 1.381021 2.831873 0.000000 4.712625 4.125649 5.351231 3.902850 4.694389 2.406038 4.616366 2.741781 1.400017 2.430070 0.000000 5.139135 3.680406 5.401678 4.315216 4.650826 2.800279 5.249299 2.369642 2.439378 1.393458 1.404377 0.000000 2.865483 2.135220 2.116436 2.264098 1.093771 3.247502 2.780881 3.143942 4.591201 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5.546313 0.000000 2.701364 4.194195 3.320208 2.166403 2.896212 3.530030 1.102653 4.437282 4.353236 5.784247 5.712859 6.302251 2.902628 0.000000 3.483180 3.864127 4.085787 2.171023 3.075401 2.867533 1.104796 3.769825 3.477688 4.922094 4.686816 5.281759 3.170207 1.800156 0.000000 2.806211 4.549505 4.015992 2.163698 3.591705 2.914123 1.104902 4.209441 3.165248 5.360194 4.562705 5.476372 4.031692 1.786218 1.786574 0.000000 3.623146 4.545357 4.830870 2.974059 4.371902 2.181521 3.195450 3.440402 1.095465 3.970553 2.186973 3.454827 5.220046 4.221851 3.446701 2.696594 0.000000 5.266636 2.779477 4.894973 4.551491 4.165499 3.463875 5.802509 2.178538 3.968078 1.093033 3.470839 2.201060 4.826845 6.571359 5.751633 6.332805 5.063522 0.000000 5.499079 5.298427 6.345535 4.817923 5.786119 3.423083 5.415848 3.882167 2.179798 3.456895 1.094674 2.177930 6.690537 6.490341 5.421228 5.141113 2.517612 4.368900 0.000000 6.115645 4.653842 6.366011 5.388906 5.707887 3.905797 6.394729 3.396455 3.448454 2.172298 2.177281 1.095468 6.541854 7.390930 6.312759 6.527923 4.353654 2.528380 2.499310 0.000000 1.7825145 0.8238609 0.6595661 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= 135 135 135 135 135 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= 3916 NPrTT= 20376 LenC2= 3753 LenP2D= 13549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.26D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.422333422404 -572.469256666083 -0.046923243679 -572.568995914590 -0.099739248507 -572.578152555863 -0.009156641273 -572.585780549917 -0.007627994054 -572.586295720279 -0.000515170361 -572.586323096952 -0.000027376673 -572.586328143191 -0.000005046239 -572.586329355040 -0.000001211849 -572.586324716501 0.000004638539 -572.586324912350 -0.000000195849 -572.586324872409 0.000000039941 -572.586325000747 -0.000000128339 -572.586325008488 -0.000000007741 -572.586325008894 -0.000000000406 -572.586325008950 -0.000000000057 -572.586325008946 0.000000000005 -572.586325009 17 5.707376777069e+02 -2.736918714524e+03 8.942915709818e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10847114e-01 7.92173926e-01 1.14585245e+00 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 1 1 1 1 1 1 1 1 -0.008539082 0.042424097 -0.047647436 -0.021118788 -0.019542377 0.011520512 -0.023455250 -0.046499204 -0.015066504 0.041076139 -0.004256830 0.036279126 0.009154409 0.004583443 0.018844921 -0.012089664 0.000735274 -0.003005939 -0.004230893 0.008895565 0.005046494 -0.011193697 0.011180185 -0.005748905 -0.004192417 0.012249156 -0.000380780 0.004297583 -0.015036397 0.002378577 0.010975161 0.004980095 -0.001760842 0.009618596 0.007210566 -0.001970755 0.001211043 -0.012641476 0.003073389 -0.006081471 -0.001233321 -0.001560909 0.004940664 -0.000785447 0.004007557 0.001904126 0.005669835 -0.002072966 -0.001366618 0.007060321 -0.001358080 -0.000184887 -0.006815290 0.000873793 0.003877841 0.003725517 -0.001176054 0.005397204 -0.001903710 -0.000275201 0.047647436 0.014864671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.602257423769 -572.602306059803 -0.000048636033 -572.602292774482 0.000013285321 -572.602308273067 -0.000015498585 -572.602308496605 -0.000000223538 -572.602308608006 -0.000000111401 -572.602308613157 -0.000000005151 -572.602308613217 -0.000000000060 -572.602308613241 -0.000000000024 -572.602308613246 -0.000000000005 -572.602308613 10 5.699744663332e+02 -2.718181823186e+03 8.855250695905e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825728 -18.819108 -18.814632 -10.023452 -9.994873 -9.978494 -9.930632 -9.928953 -9.926302 -9.923014 -9.919483 -9.916030 -1.034586 -0.983298 -0.833180 -0.790828 -0.740019 -0.691687 -0.685672 -0.641832 -0.583612 -0.554515 -0.534545 -0.475044 -0.470537 -0.464431 -0.449418 -0.414756 -0.408790 -0.398658 -0.380671 -0.368842 -0.363370 -0.361477 -0.344978 -0.326368 -0.322414 -0.303879 -0.294783 -0.287504 -0.245167 -0.218348 -0.200774 -0.107780 -0.067901 -0.045255 0.016636 0.047391 0.076466 0.086018 0.091278 0.097769 0.109748 0.118247 0.123245 0.137956 0.143171 0.145026 0.159105 0.172549 0.199378 0.215257 0.220807 0.232273 0.242539 0.251706 0.262793 0.272793 0.286182 0.305157 0.308343 0.321461 0.334365 0.339301 0.349038 0.349996 0.370178 0.373517 0.383598 0.398199 0.403565 0.406530 0.420557 0.437344 0.452227 0.470406 0.497060 0.527888 0.543102 0.562752 0.599186 0.607126 0.612249 0.631909 0.653950 0.685932 0.702339 0.722562 0.743905 0.798575 0.813077 0.857462 0.885033 0.898784 0.914122 0.924776 0.949265 0.970709 0.992709 1.004899 1.023586 1.067753 1.083913 1.106050 1.153244 1.161862 1.186563 1.204227 1.256403 1.295078 1.444798 1.530212 1.726148 1.832086 22.264065 22.481347 22.504460 22.554439 22.578189 22.621460 22.650429 22.675683 22.763829 41.430401 41.486735 41.548223 29.117699 29.117967 29.115660 15.958197 15.957147 15.954071 15.952183 15.955258 15.956531 15.954817 15.956186 15.955474 2.287697 2.599500 2.640643 1.782125 1.819917 1.765702 1.634618 1.706505 1.616634 1.632336 1.506807 1.592083 1.549972 1.429153 1.480460 1.595650 1.247481 1.437508 1.318556 1.252556 1.911383 1.422241 1.682282 1.857270 1.679079 2.012217 1.840417 2.083978 1.245303 1.846247 2.559728 3.174266 1.636011 1.588335 2.209402 2.236402 1.680955 1.684338 1.728444 1.524981 1.616452 1.365202 1.170320 1.344579 1.654700 1.393022 1.969888 1.157512 1.316964 1.314259 1.251844 1.308241 1.858829 1.531271 1.660102 1.417071 1.796288 1.793649 1.743051 1.435237 1.781280 2.057342 1.778763 1.644173 1.804960 2.073382 1.968799 1.747367 2.023846 1.826863 1.891879 2.084147 1.952911 1.840813 1.875321 1.792285 1.996331 2.113582 2.953595 2.299722 2.517867 2.306698 1.831273 2.534062 2.783915 2.496146 2.403252 2.668477 2.669476 2.959546 2.859342 2.855538 2.942743 2.806194 2.755809 2.730159 2.946696 2.816521 2.915550 2.733705 2.631255 2.709198 2.990597 2.844381 2.581303 2.710600 2.850125 3.104849 2.870433 5.241758 5.396168 5.222484 57.410408 57.400931 57.408383 57.411239 57.400630 57.396686 57.394853 57.389695 57.383221 105.842727 105.847040 105.843411 5.699744663332D+02 PT770S Fri Sep 1 04:58:25 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 H H H H H H H H -0.138510 -0.229885 -0.115275 0.113416 -0.154867 0.250058 -0.739231 0.233741 -0.383349 -0.346929 -0.249717 -0.198836 0.249687 0.244201 0.240512 0.238490 0.248705 0.263308 0.234583 0.239897 0.00000 -9.97849 -9.93063 -9.92895 -9.92630 -9.92301 -9.91948 -9.91603 -1.03459 -0.98330 -0.83318 -0.79083 -0.74002 -0.69169 -0.68567 -0.64183 -0.58361 -0.55451 -0.53455 -0.47504 -0.47054 -0.46443 -0.44942 -0.41476 -0.40879 -0.39866 -0.38067 -0.36884 -0.36337 -0.36148 -0.34498 -0.32637 -0.32241 -0.30388 -0.29478 -0.28750 -0.24517 -0.21835 -0.20077 -0.10778 -0.06790 -0.04526 0.01664 0.04739 0.07647 0.08602 0.09128 0.09777 0.10975 0.11825 0.12324 0.13796 0.14317 0.14503 0.15910 0.17255 0.19938 0.21526 0.22081 0.23227 0.24254 0.25171 0.26279 0.27279 0.28618 0.30516 0.30834 0.32146 0.33436 0.33930 0.34904 0.35000 0.37018 0.37352 0.38360 0.39820 0.40356 0.40653 0.42056 0.43734 0.45223 0.47041 0.49706 0.52789 0.54310 0.56275 0.59919 0.60713 0.61225 0.63191 0.65395 0.68593 0.70234 0.72256 0.74390 0.79857 0.81308 0.85746 0.88503 0.89878 0.91412 0.92478 0.94927 0.97071 0.99271 1.00490 1.02359 1.06775 1.08391 1.10605 1.15324 1.16186 1.18656 1.20423 1.25640 1.29508 1.44480 1.53021 1.72615 1.83209 22.26407 22.48135 22.50446 22.55444 22.57819 22.62146 22.65043 22.67568 22.76383 41.43040 41.48674 41.54822 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82573 -18.81911 -18.81463 -10.02345 -9.99487 -9.97849 -9.93063 -9.92895 -9.92630 -9.92301 -9.91948 -9.91603 -1.03459 -0.98330 -0.83318 -0.79083 -0.74002 -0.69169 -0.68567 -0.64183 -0.58361 -0.55451 -0.53455 -0.47504 -0.47054 -0.46443 -0.44942 -0.41476 -0.40879 -0.39866 -0.38067 -0.36884 -0.36337 -0.36148 -0.34498 -0.32637 -0.32241 -0.30388 -0.29478 -0.28750 -0.24517 -0.21835 -0.20077 -0.10778 -0.06790 -0.04526 0.01664 0.04739 0.07647 0.08602 0.09128 0.09777 0.10975 0.11825 0.12324 0.13796 0.14317 0.14503 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13291 0.85868 1.00031 0.96007 1.27144 0.82312 1.12330 0.39995 0.23923 0.35414 1.13243 0.85921 0.95571 0.90333 0.95883 1.16402 1.28487 0.16521 0.35868 0.45132 1.13287 0.85872 1.00027 0.93673 1.29943 0.86563 1.07426 0.41710 0.26662 0.28824 1.17448 0.81371 0.74607 0.57396 0.87940 0.89965 0.73216 0.01807 0.03982 0.02343 1.17458 0.81389 0.77191 0.54673 0.80241 0.85292 0.82334 0.14226 0.08671 0.12581 1.17429 0.81395 0.75129 0.38728 0.89257 0.90975 0.82849 -0.13912 -0.14101 0.22980 1.17419 0.81432 0.72547 0.70551 0.93198 0.89403 0.90780 0.21530 0.16767 0.19259 1.17446 0.81381 0.77634 0.34354 0.86208 0.86402 0.80889 -0.09021 0.03030 0.19038 1.17439 0.81405 0.75341 0.55137 0.91161 0.93909 0.75936 0.05978 0.18506 0.22580 1.17433 0.81415 0.74989 0.53811 0.89524 0.94694 0.79176 0.04196 0.14826 0.23753 1.17439 0.81418 0.75321 0.52524 0.91619 0.91714 0.77625 0.07100 0.04765 0.24668 1.17444 0.81416 0.75843 0.52790 0.93501 0.90819 0.74949 0.13014 -0.03369 0.23123 0.51358 0.23168 0.50706 0.24770 0.50536 0.26118 0.50654 0.25784 0.51446 0.24178 0.51056 0.23145 0.51496 0.25303 0.51493 0.25084 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 H H H H H H H H -0.163165 -0.233607 -0.139879 0.099233 -0.140551 0.292716 -0.728849 0.226380 -0.373916 -0.338178 -0.241936 -0.195298 0.254741 0.245233 0.233461 0.235621 0.243768 0.257992 0.232005 0.234230 0.00000 7.83266272e-01 8.31264358e-01 1.16725611e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9909 2.1129 2.9669 4.1509 -64.3140 -65.4818 -73.1020 -2.3999 -9.0535 -0.0298 3.3186 2.1508 -5.4694 -2.3999 -9.0535 -0.0298 31.6218 6.0664 -4.2393 8.3421 -4.9332 9.7947 -5.9358 -2.8114 -3.6513 -1.3705 -1378.0620 -604.4235 -231.8586 4.5019 -36.2951 0.0429 -12.6760 21.9787 -4.5285 -320.7631 -303.2240 -152.9305 -15.0993 -1.9896 5.8779 0 -572.6023086 7.12E-9 4.903E-5 2.4672668,1.5990735,-4.0663403,-1.7842927,-6.7310429,-0.0221661 C01 [X(C9H8O3)] 0.7832663 0.8312644 1.1672561 @ 0.000089127 0.000036852 0.000047235 0.000168033 -0.000042847 0.000005613 -0.000066882 -0.000076106 -0.000011407 -0.000004092 -0.000057765 -0.000109648 -0.000127335 0.000183851 0.000054465 0.000019625 -0.000001611 -0.000019082 -0.000028189 0.000037478 0.000036421 -0.000088319 -0.000033370 0.000020323 -0.000004874 0.000022395 0.000030852 0.000026152 0.000010561 -0.000000019 -0.000010170 0.000000454 -0.000030114 -0.000004039 0.000005638 0.000018853 0.000029354 -0.000066355 -0.000024847 0.000004862 -0.000009527 -0.000010683 -0.000002459 -0.000011127 -0.000002598 0.000002850 -0.000012287 -0.000002216 -0.000003149 -0.000001347 -0.000002558 -0.000000199 0.000001521 -0.000001961 -0.000000568 0.000005915 -0.000001170 0.000000272 0.000007677 0.000002541 156.09449999999998 AuxInfo=1/0/N:7,11,12,9,10,6,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:20OOOCCC3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s4;s4;s2s6;s6;s8;s9;s10s11;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000154309 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:7,11,12,9,10,6,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:20OOOCCC3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s4;s4;s2s6;s6;s8;s9;s10s11;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14291.inp" -scrdir="/scratch/" chk=000154309-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 000154309 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 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000199 0.000054 0.009355 0.003016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.097220e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 690.0800174150 136 320 136 43 43 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 0 156.09449999999998 AuxInfo=1/0/N:7,11,12,9,10,6,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:20OOOCCC3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s4;s4;s2s6;s6;s8;s9;s10s11;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.196479 0.000000 1.580004 2.469732 0.000000 1.551267 2.457099 2.192285 0.000000 2.176021 1.464308 1.486027 1.560422 0.000000 2.528544 2.364484 3.119759 1.508844 2.397715 0.000000 2.511794 3.728785 3.342521 1.517388 2.684136 2.603881 0.000000 3.250865 1.423728 3.168859 2.377893 2.315426 1.415274 3.662872 0.000000 3.457812 3.675909 4.374894 2.657943 3.792551 1.406214 3.305471 2.440216 0.000000 4.506421 2.496010 4.423392 3.724186 3.669357 2.474172 4.932695 1.400596 2.875119 0.000000 4.645561 4.204043 5.352731 3.892598 4.739290 2.428292 4.658228 2.787597 1.417225 2.472554 0.000000 5.062569 3.745452 5.365134 4.295324 4.684153 2.810392 5.315075 2.400193 2.460891 1.417764 1.417507 0.000000 3.009533 2.080155 2.143162 2.351062 1.099140 3.323446 2.979635 3.176681 4.694330 4.461198 5.646843 5.546313 0.000000 2.701364 4.194195 3.320208 2.166404 2.896213 3.530030 1.102653 4.437282 4.353236 5.784248 5.712859 6.302251 2.902627 0.000000 3.483180 3.864127 4.085787 2.171024 3.075401 2.867533 1.104797 3.769825 3.477688 4.922095 4.686816 5.281760 3.170207 1.800156 0.000000 2.806210 4.549504 4.015992 2.163698 3.591704 2.914122 1.104902 4.209440 3.165248 5.360194 4.562705 5.476372 4.031691 1.786218 1.786574 0.000000 3.623146 4.545356 4.830870 2.974059 4.371901 2.181521 3.195450 3.440401 1.095466 3.970554 2.186973 3.454828 5.220046 4.221851 3.446701 2.696594 0.000000 5.266636 2.779476 4.894973 4.551491 4.165499 3.463876 5.802509 2.178539 3.968078 1.093033 3.470840 2.201060 4.826845 6.571360 5.751634 6.332805 5.063522 0.000000 5.499079 5.298426 6.345535 4.817922 5.786119 3.423082 5.415848 3.882167 2.179798 3.456896 1.094675 2.177931 6.690537 6.490341 5.421228 5.141113 2.517611 4.368901 0.000000 6.115645 4.653842 6.366012 5.388906 5.707887 3.905797 6.394729 3.396456 3.448454 2.172299 2.177281 1.095468 6.541855 7.390930 6.312760 6.527923 4.353654 2.528381 2.499311 0.000000 C9H8O3 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 0 156.09449999999998 AuxInfo=1/0/N:7,11,12,9,10,6,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:20OOOCCC3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s4;s4;s2s6;s6;s8;s9;s10s11;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.7825147 0.8238610 0.6595662 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= 3916 NPrTT= 20376 LenC2= 3753 LenP2D= 13549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.26D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.451780454219 -572.490213685066 -0.038433230847 -572.583593302636 -0.093379617571 -572.594648728282 -0.011055425646 -572.601524323363 -0.006875595080 -572.602175365338 -0.000651041975 -572.602333457434 -0.000158092096 -572.602344656092 -0.000011198659 -572.602347854061 -0.000003197969 -572.602316814348 0.000031039713 -572.602316963143 -0.000000148795 -572.602316929456 0.000000033687 -572.602317035833 -0.000000106377 -572.602317052190 -0.000000016357 -572.602317053087 -0.000000000897 -572.602317053140 -0.000000000052 -572.602317053144 -0.000000000004 -572.602317053149 -0.000000000005 -572.602317053 18 5.699744410741e+02 -2.718181847651e+03 8.855250721092e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760400. IVT= 76206 IEndB= 76206 NGot= 2818572288 MDV= 2775097497 LenX= 2775097497 LenY= 2775078560 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= 9316 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 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= 6.35D-15 1.59D-09 XBig12= 2.56D+02 7.43D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.08D+02 1.64D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 5.63D-01 7.90D-02. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 3.42D-04 2.08D-03. 46 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 5.57D-08 3.26D-05. 7 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 5.63D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 1.01D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.531 -1.105 104.995 -3.381 5.408 61.719 243.892 -8.596 228.746 0.308 25.417 107.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.400S Fri Sep 1 04:59:41 2017 -18.82573 -18.81910 -18.81464 -10.02345 -9.99487 -9.97850 -9.93063 -9.92896 -9.92630 -9.92302 -9.91948 -9.91603 -1.03459 -0.98330 -0.83318 -0.79083 -0.74002 -0.69169 -0.68567 -0.64183 -0.58361 -0.55452 -0.53455 -0.47504 -0.47054 -0.46443 -0.44942 -0.41476 -0.40879 -0.39866 -0.38067 -0.36884 -0.36337 -0.36148 -0.34498 -0.32637 -0.32241 -0.30388 -0.29478 -0.28750 -0.24517 -0.21835 -0.20077 -0.10778 -0.06790 -0.04526 0.01664 0.04739 0.07646 0.08601 0.09128 0.09777 0.10975 0.11825 0.12324 0.13795 0.14317 0.14502 0.15910 0.17255 0.19937 0.21525 0.22080 0.23227 0.24254 0.25170 0.26279 0.27279 0.28618 0.30515 0.30834 0.32146 0.33436 0.33930 0.34904 0.34999 0.37015 0.37353 0.38358 0.39819 0.40357 0.40654 0.42055 0.43735 0.45224 0.47040 0.49705 0.52786 0.54310 0.56275 0.59918 0.60712 0.61225 0.63191 0.65394 0.68592 0.70234 0.72257 0.74390 0.79858 0.81308 0.85747 0.88503 0.89878 0.91412 0.92478 0.94926 0.97070 0.99270 1.00490 1.02358 1.06775 1.08391 1.10605 1.15322 1.16184 1.18656 1.20422 1.25640 1.29508 1.44480 1.53021 1.72615 1.83209 22.26406 22.48135 22.50446 22.55444 22.57819 22.62146 22.65043 22.67568 22.76383 41.43040 41.48674 41.54822 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 H H H H H H H H -0.163172 -0.233591 -0.139892 0.099271 -0.140552 0.292712 -0.728877 0.226329 -0.373903 -0.338144 -0.241937 -0.195310 0.254745 0.245240 0.233466 0.235629 0.243760 0.257983 0.232006 0.234238 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.163172 -0.233591 -0.139892 0.099271 0.114193 0.292712 -0.014543 0.226329 -0.130143 -0.080161 -0.009931 0.038928 0.00000 -7.36245904e-01 8.79098920e-01 -1.16284795e+00 1.33531289e+02 -1.10471804e+00 1.04995232e+02 -3.38067840e+00 5.40812367e+00 6.17194546e+01 -7.9603 0.0002 0.0003 0.0005 9.9509 12.5067 73.6061 115.9973 175.2686 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 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