Gaussian 09 GINC-KIMIK2023 CBGUSER 000278451 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:8,10,5,6,9,7,11,4,3,1,2/CRV:5.3,6.3,7.3,9.1/rA:24OOO1NCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;s1;s2;s1s4;s5;s7;s6;s2s3s9;s5;s5;s6;s6;s8;s8;s8;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19678.inp" -scrdir="/scratch/" chk=000278451.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000278451 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 5 7 6 11 11 7 23 24 8 12 13 10 14 15 9 16 17 18 11 19 20 21 22 1.4808 1.3583 1.4671 1.3859 1.2218 1.4012 1.0124 1.0095 1.5118 1.1023 1.1077 1.5147 1.1034 1.1034 1.3655 1.0981 1.099 1.0978 1.434 1.0984 1.0955 1.0986 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 7 23 1 1 1 8 8 12 2 2 2 10 10 14 1 1 4 5 5 5 16 16 17 7 7 11 6 6 6 20 20 21 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 7 11 23 24 24 8 12 13 12 13 13 10 14 15 14 15 15 4 9 9 16 17 18 17 18 18 11 19 19 20 21 22 21 22 22 3 9 9 120.7745 116.2295 117.6456 118.6427 115.134 102.6919 108.9025 106.2475 113.9458 114.1192 110.2571 103.8813 107.7576 107.8525 113.5928 113.5745 109.7133 106.0733 131.8066 122.1143 110.6567 111.4999 111.9327 107.6749 107.9156 106.9567 129.2038 117.9813 112.8122 111.2915 111.2243 111.2398 108.1681 108.1675 106.5576 119.1343 109.1345 131.7295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 11 11 11 6 6 23 23 24 24 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 4 4 7 7 19 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 7 7 6 6 6 11 11 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 12 13 4 9 10 14 15 3 9 1 9 1 9 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 11 19 11 19 2 3 2 3 -160.0896 -38.9669 79.7828 160.1391 -18.9699 179.3542 -59.8458 58.5299 -0.3496 179.2314 8.2392 -172.5449 154.5879 -26.1962 -174.8132 -54.9952 64.7754 67.5826 -172.5994 -52.8288 -60.2901 59.5279 179.2985 -179.9043 -59.2174 59.3989 63.3037 -176.0094 -57.3931 -63.0077 57.6792 176.2955 -4.9579 175.6924 176.0529 -3.2968 -179.7965 -0.2869 -0.4195 179.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 144 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= 4278 NPrTT= 21591 LenC2= 3968 LenP2D= 13496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.97D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00537 0.00572 0.00806 0.01073 0.01584 0.01651 0.01879 0.02108 0.02229 0.02453 0.03652 0.05207 0.05405 0.05585 0.05629 0.05664 0.05783 0.05799 0.05901 0.06454 0.11126 0.11248 0.13442 0.13509 0.15232 0.15981 0.15989 0.15998 0.16007 0.16011 0.16037 0.16069 0.16257 0.21922 0.21973 0.22610 0.24632 0.24961 0.25056 0.25616 0.27737 0.30943 0.31293 0.33094 0.33281 0.33313 0.33402 0.33804 0.33841 0.33845 0.33867 0.33888 0.34058 0.34086 0.34899 0.37160 0.41135 0.44164 0.45732 0.45966 0.47531 0.49247 0.54171 0.88197 0.95832 RFO step: Lambda=-1.85338111D-07. 1 2 3 0.00228732 0.00000304 0.00000000 0.00000221 0.00000010 0.00000010 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 2.83196 2.61280 2.80839 2.68523 2.39727 2.61394 1.92275 1.91940 2.88160 2.09243 2.08089 2.88531 2.08997 2.08987 2.63429 2.08925 2.08565 2.08634 2.73679 2.06627 2.08938 2.08586 2.08583 2.10358 2.01281 2.07562 2.10548 2.09568 1.85294 1.88256 1.88378 1.96234 1.98153 1.89630 1.86230 1.90066 1.90046 1.96058 1.95945 1.87917 1.90647 2.25573 2.12097 1.90947 1.93113 1.94807 1.88639 1.89277 1.89458 2.23350 2.03487 2.01000 1.91959 1.93438 1.93498 1.89202 1.89201 1.88967 2.10890 1.90667 2.26709 -2.78015 -0.67315 1.37275 2.63786 -0.49775 -3.13332 -1.01325 1.03127 -0.01861 3.09164 -0.19991 2.93625 2.82039 -0.32664 -3.11325 -1.03680 1.07502 1.11529 -3.09145 -0.97963 -1.04646 1.02999 -3.14138 -3.13796 -1.04608 1.05296 1.06364 -3.12766 -1.02863 -1.05726 1.03462 3.13365 -0.35150 2.90125 2.79672 -0.23371 3.11558 -0.06109 -0.13583 2.97068 -0.00015 -0.00008 -0.00004 0.00007 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00005 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00002 -0.00013 0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00013 0.00009 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00005 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00013 -0.00004 0.00003 0.00014 0.00011 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00010 -0.00016 -0.00004 0.00011 0.00014 0.00004 0.00009 0.00004 0.00009 -0.00038 0.00007 0.00003 0.00003 -0.00003 -0.00002 -0.00007 0.00002 -0.00005 0.00002 -0.00012 -0.00003 0.00001 0.00001 0.00005 0.00008 -0.00002 -0.00006 0.00007 -0.00014 0.00001 0.00000 0.00002 0.00001 0.00010 -0.00002 0.00001 0.00001 0.00062 0.00077 0.00039 -0.00010 -0.00023 -0.00003 -0.00001 -0.00006 -0.00005 0.00002 0.00059 0.00071 -0.00030 -0.00018 0.00048 0.00040 0.00049 0.00032 0.00024 0.00033 0.00073 0.00065 0.00074 -0.00006 -0.00012 0.00001 -0.00013 -0.00019 -0.00006 0.00001 -0.00005 0.00008 0.00012 0.00013 -0.00003 -0.00002 -0.00055 -0.00048 -0.00057 -0.00050 -0.00036 -0.00009 -0.00009 0.00010 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00004 0.00008 0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00003 -0.00018 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00005 0.00001 0.00002 0.00010 0.00018 -0.00020 0.00009 -0.00003 -0.00014 -0.00008 -0.00007 -0.00008 0.00006 0.00007 0.00009 0.00006 -0.00029 0.00022 -0.00004 -0.00001 0.00012 -0.00007 0.00003 -0.00002 -0.00035 0.00019 0.00021 -0.00004 0.00007 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00011 -0.00006 0.00225 0.00251 0.00233 -0.00102 0.00021 0.00037 0.00035 0.00037 -0.00050 -0.00041 0.00059 -0.00053 0.00044 -0.00067 0.00141 0.00129 0.00133 0.00108 0.00095 0.00100 0.00122 0.00110 0.00114 -0.00015 -0.00015 -0.00011 -0.00005 -0.00005 -0.00001 -0.00025 -0.00025 -0.00021 -0.00019 -0.00067 0.00116 0.00068 -0.00061 -0.00052 -0.00014 -0.00004 -0.00049 -0.00013 -0.00006 0.00024 0.00010 -0.00003 0.00000 -0.00004 -0.00003 0.00009 0.00008 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00021 0.00000 0.00001 -0.00004 -0.00004 0.00006 -0.00012 -0.00021 -0.00004 0.00013 0.00024 0.00022 -0.00010 0.00013 0.00006 -0.00052 0.00000 -0.00004 -0.00005 0.00002 0.00005 0.00001 0.00009 -0.00034 0.00025 -0.00017 -0.00004 0.00013 -0.00006 0.00008 0.00006 -0.00037 0.00013 0.00028 -0.00018 0.00008 0.00001 0.00000 0.00000 0.00009 -0.00006 0.00012 -0.00005 0.00287 0.00327 0.00272 -0.00111 -0.00002 0.00034 0.00035 0.00031 -0.00054 -0.00039 0.00117 0.00018 0.00014 -0.00085 0.00189 0.00168 0.00182 0.00140 0.00120 0.00133 0.00195 0.00175 0.00188 -0.00021 -0.00027 -0.00010 -0.00017 -0.00023 -0.00006 -0.00024 -0.00030 -0.00013 -0.00008 -0.00054 0.00113 0.00066 -0.00116 -0.00100 -0.00071 -0.00054 2.83147 2.61267 2.80833 2.68547 2.39737 2.61391 1.92275 1.91936 2.88157 2.09252 2.08097 2.88536 2.08999 2.08987 2.63429 2.08925 2.08565 2.08629 2.73659 2.06627 2.08939 2.08583 2.08579 2.10364 2.01269 2.07542 2.10545 2.09581 1.85318 1.88278 1.88368 1.96247 1.98159 1.89578 1.86230 1.90062 1.90041 1.96060 1.95950 1.87918 1.90656 2.25539 2.12121 1.90930 1.93109 1.94820 1.88633 1.89284 1.89464 2.23313 2.03500 2.01028 1.91941 1.93446 1.93499 1.89202 1.89201 1.88976 2.10884 1.90679 2.26704 -2.77727 -0.66988 1.37547 2.63674 -0.49778 -3.13298 -1.01291 1.03158 -0.01916 3.09124 -0.19873 2.93643 2.82053 -0.32749 -3.11136 -1.03512 1.07684 1.11669 -3.09025 -0.97830 -1.04451 1.03173 -3.13949 -3.13817 -1.04634 1.05286 1.06347 -3.12789 -1.02869 -1.05751 1.03432 3.13352 -0.35158 2.90071 2.79785 -0.23305 3.11442 -0.06208 -0.13654 2.97014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000035 0.009118 0.002288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.749625e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 5 7 6 11 11 7 23 24 8 12 13 10 14 15 9 16 17 18 11 19 20 21 22 1.4986 1.3826 1.4861 1.421 1.2686 1.3832 1.0175 1.0157 1.5249 1.1073 1.1012 1.5268 1.106 1.1059 1.394 1.1056 1.1037 1.104 1.4482 1.0934 1.1057 1.1038 1.1038 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 6 7 7 23 1 1 1 8 8 12 2 2 2 10 10 14 1 1 4 5 5 5 16 16 17 7 7 11 6 6 6 20 20 21 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 7 11 23 24 24 8 12 13 12 13 13 10 14 15 14 15 15 4 9 9 16 17 18 17 18 18 11 19 19 20 21 22 21 22 22 3 9 9 120.5262 115.3255 118.9245 120.6352 120.0733 106.1657 107.8628 107.9329 112.434 113.533 108.6498 106.7022 108.8996 108.8884 112.3329 112.2681 107.6685 109.2326 129.244 121.5225 109.4045 110.6455 111.6164 108.0823 108.4475 108.5515 127.9701 116.5896 115.1645 109.9846 110.8318 110.8661 108.4045 108.4044 108.2703 120.8311 109.2444 129.8948 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 7 7 7 5 5 11 11 11 6 6 23 23 24 24 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 4 4 7 7 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 5 5 5 7 7 6 6 6 11 11 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 8 12 13 4 9 10 14 15 3 9 1 9 1 9 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 11 19 11 19 2 3 2 -159.2907 -38.5687 78.6528 151.1381 -28.5191 -179.5259 -58.0552 59.0873 -1.0665 177.1378 -11.4539 168.2347 161.5964 -18.715 -178.3758 -59.4041 61.5943 63.9012 -177.127 -56.1287 -59.9578 59.0139 -179.9877 -179.7919 -59.9357 60.33 60.942 -179.2018 -58.936 -60.5768 59.2794 179.5452 -20.1396 166.2295 160.2401 -13.3907 178.5098 -3.5 -7.7826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:8,10,5,6,9,7,11,4,3,1,2/CRV:5.3,6.3,7.3,9.1/rA:24OOO1NCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;s1;s2;s1s4;s5;s7;s6;s2s3s9;s5;s5;s6;s6;s8;s8;s8;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.495487 0.000000 3.260531 2.249910 0.000000 2.205049 4.686852 4.499385 0.000000 1.480770 4.469843 2.666687 3.594897 0.000000 5.577609 1.467125 2.640888 6.079890 5.232624 0.000000 1.358260 3.629687 3.113752 1.401241 2.468952 4.918929 0.000000 2.337058 5.972574 4.097794 4.406043 1.511781 6.683830 3.614288 0.000000 2.486399 2.297774 2.425146 2.421239 3.059920 3.661228 1.365492 4.467408 0.000000 6.821122 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3.391365 4.849251 8.105244 7.452944 2.169703 7.066260 8.868985 5.729111 1.105653 4.595835 7.091447 6.792875 2.549338 2.546028 8.948590 9.349208 9.558294 5.672794 0.000000 7.050987 2.669292 4.646149 7.159454 6.806586 2.179052 6.220890 8.256396 4.852406 1.103792 4.017777 6.242869 6.384644 3.113714 2.549766 8.399509 8.884336 8.775104 4.605050 1.792052 0.000000 7.141310 2.673080 4.647940 7.027455 7.175255 2.179473 6.202143 8.680420 4.828134 1.103775 4.016110 6.843315 6.657156 2.549148 3.113426 8.975183 9.126450 9.260589 4.515921 1.792036 1.789015 0.000000 2.377192 5.661392 5.139277 1.017476 3.757791 7.013271 2.076054 4.321908 3.325493 8.049870 4.616084 4.004267 4.478722 7.183035 7.272925 5.379919 4.467847 4.034379 3.612465 9.048454 8.099773 8.023982 0.000000 3.191401 4.765302 4.891586 1.015701 4.523850 6.186529 2.092088 5.511586 2.669015 7.004991 4.051469 4.598518 4.983940 6.367105 6.679788 6.494417 5.724134 5.424307 2.487380 8.049573 7.078819 6.789391 1.761433 0.000000 1.8912722 0.5028541 0.4137900 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= 133 134 134 134 134 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 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= 21591 LenC2= 3957 LenP2D= 13374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.27D-03 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.968808877390 -554.066684144183 -0.097875266793 -554.150445416042 -0.083761271859 -553.569392562992 0.581052853049 -554.201241556530 -0.631848993537 -554.253232390881 -0.051990834351 -554.257383387030 -0.004150996150 -554.257672157422 -0.000288770391 -554.257705865284 -0.000033707862 -554.257712285312 -0.000006420029 -554.257650984181 0.000061301131 -554.257650582049 0.000000402133 -554.257651265330 -0.000000683281 -554.257651274048 -0.000000008718 -554.257651300032 -0.000000025984 -554.257651300445 -0.000000000413 -554.257651300498 -0.000000000052 -554.257651300491 0.000000000007 -554.257651300486 0.000000000005 -554.257651300 19 5.522675052095e+02 -2.562054987239e+03 8.231546894725e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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. 4.69373282e-01 6.58802938e-01 -1.69495946e-01 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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003075166 -0.006140213 -0.000726013 -0.012823020 0.020768534 0.003426179 0.013987304 -0.064544699 -0.008572131 -0.010313243 0.000027393 -0.004441674 0.007085972 -0.004496980 -0.009056442 0.001166335 0.002762833 0.000048702 0.022959801 0.025317419 -0.004346126 0.005934174 -0.007900379 0.003355927 -0.015651997 0.010897085 0.004271577 -0.006719958 0.000910265 0.001046720 -0.009518522 0.039102428 0.002018201 0.000579890 -0.002789913 -0.000446374 0.003925279 -0.002006160 0.009291364 -0.002550451 -0.004076975 0.000907924 -0.002771627 -0.003840947 -0.000586280 -0.000598198 -0.004810379 0.001539063 -0.000569507 0.000036694 -0.004357801 0.000597602 0.002754695 0.003989513 0.005210758 -0.001084054 -0.000508269 -0.004725656 -0.004687499 0.000464980 0.001475075 0.000264077 0.003995225 0.000177724 0.000762801 -0.004233636 0.007037943 -0.004378021 0.002026568 -0.006970844 0.007151995 0.000892803 0.064544699 0.011328164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.271873633839 -554.271895880933 -0.000022247095 -554.271895210548 0.000000670386 -554.271896044667 -0.000000834119 -554.271896046144 -0.000000001477 -554.271896058742 -0.000000012598 -554.271896059145 -0.000000000402 -554.271896059164 -0.000000000019 -554.271896059178 -0.000000000014 -554.271896059 9 5.516541030864e+02 -2.541351997214e+03 8.132399595694e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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 -18.798994 -18.773366 -18.726205 -14.026436 -10.015486 -10.001094 -9.943159 -9.936003 -9.889284 -9.889263 -9.882153 -0.983002 -0.969858 -0.893483 -0.845620 -0.704508 -0.692214 -0.669360 -0.593953 -0.570695 -0.530129 -0.507845 -0.482324 -0.462968 -0.430354 -0.418994 -0.413141 -0.409103 -0.372649 -0.361938 -0.347715 -0.344085 -0.342320 -0.333584 -0.332596 -0.308762 -0.300458 -0.284316 -0.279039 -0.243836 -0.226101 -0.200376 -0.183713 -0.046509 0.041635 0.045792 0.074797 0.082969 0.096879 0.105616 0.107024 0.116005 0.125633 0.149102 0.166142 0.167940 0.172602 0.176701 0.180464 0.184657 0.200349 0.203130 0.206055 0.214788 0.223583 0.242511 0.246903 0.262369 0.274337 0.282739 0.288961 0.291610 0.298904 0.314005 0.322524 0.331664 0.345090 0.349532 0.373343 0.392474 0.403657 0.411522 0.437459 0.448741 0.463243 0.467541 0.505830 0.511477 0.527612 0.559222 0.582099 0.633610 0.723232 0.748026 0.775679 0.808722 0.812624 0.839927 0.849009 0.862663 0.880234 0.887494 0.901742 0.920277 0.944960 0.963329 0.980066 0.990523 1.026039 1.068414 1.076394 1.082831 1.086815 1.095769 1.106451 1.107906 1.174962 1.241723 1.274616 1.288274 1.315338 1.384418 1.663057 1.752810 1.774724 22.307246 22.497050 22.509245 22.516687 22.631724 22.632860 22.691985 31.454391 41.511501 41.550135 41.588614 29.116329 29.116081 29.117428 22.046304 15.960205 15.958512 15.959229 15.959920 15.954338 15.956503 15.956714 2.474671 2.475226 2.795217 2.038896 1.640982 1.547846 1.594000 1.695377 1.555345 1.586644 1.458250 1.633617 1.599745 1.457116 1.281485 1.085286 1.631765 1.618698 1.517127 1.434041 1.400924 1.253743 1.312587 1.570275 1.195175 1.340387 1.999210 2.122485 2.057538 2.268538 2.406030 1.677263 2.145502 1.982431 1.835833 1.853589 2.008762 1.302991 1.200771 1.362837 1.173817 1.114622 1.366900 1.305561 1.336189 1.146420 1.046838 1.454333 1.547046 1.654086 1.264582 1.369139 1.505666 1.505472 1.440223 1.667714 1.203416 1.255520 1.379002 1.273634 1.319239 1.443122 1.563851 1.917423 1.540715 1.675391 1.673145 2.224369 2.597065 1.979071 1.841737 1.900372 2.604687 2.378546 2.586600 2.357115 1.998287 1.540122 3.083743 2.218639 2.245269 2.654064 2.551724 2.597733 2.763422 2.770013 2.807626 2.766006 2.810637 2.980444 2.928123 3.030520 3.128372 2.834508 2.997184 2.925145 2.894134 2.689371 2.562955 2.502190 2.589136 2.602710 2.619066 2.801304 2.643064 2.952569 2.738213 2.736839 2.668248 2.940414 3.339098 5.071607 5.307647 5.405064 57.404690 57.402416 57.402901 57.401316 57.381695 57.381665 57.391419 80.072742 105.848805 105.845942 105.840510 5.516541030864D+02 PT1129.700S 2018-03-25T12:05:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C H H H H H H H H H H H H H -0.266950 -0.283190 -0.278383 -0.636439 -0.216554 -0.227104 0.424603 -0.706661 -0.518244 -0.686785 0.277713 0.222016 0.261595 0.219854 0.219650 0.215939 0.227827 0.224155 0.233530 0.206801 0.229215 0.228661 0.321945 0.306805 0.00000 -10.00109 -9.94316 -9.93600 -9.88928 -9.88926 -9.88215 -0.98300 -0.96986 -0.89348 -0.84562 -0.70451 -0.69221 -0.66936 -0.59395 -0.57069 -0.53013 -0.50785 -0.48232 -0.46297 -0.43035 -0.41899 -0.41314 -0.40910 -0.37265 -0.36194 -0.34771 -0.34409 -0.34232 -0.33358 -0.33260 -0.30876 -0.30046 -0.28432 -0.27904 -0.24384 -0.22610 -0.20038 -0.18371 -0.04651 0.04163 0.04579 0.07480 0.08297 0.09688 0.10562 0.10702 0.11601 0.12563 0.14910 0.16614 0.16794 0.17260 0.17670 0.18046 0.18466 0.20035 0.20313 0.20606 0.21479 0.22358 0.24251 0.24690 0.26237 0.27434 0.28274 0.28896 0.29161 0.29890 0.31400 0.32252 0.33166 0.34509 0.34953 0.37334 0.39247 0.40366 0.41152 0.43746 0.44874 0.46324 0.46754 0.50583 0.51148 0.52761 0.55922 0.58210 0.63361 0.72323 0.74803 0.77568 0.80872 0.81262 0.83993 0.84901 0.86266 0.88023 0.88749 0.90174 0.92028 0.94496 0.96333 0.98007 0.99052 1.02604 1.06841 1.07639 1.08283 1.08682 1.09577 1.10645 1.10791 1.17496 1.24172 1.27462 1.28827 1.31534 1.38442 1.66306 1.75281 1.77472 22.30725 22.49705 22.50924 22.51669 22.63172 22.63286 22.69198 31.45439 41.51150 41.55013 41.58861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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-0.08210 -0.03756 -0.08927 0.06949 -0.12120 -0.01882 0.29952 0.11545 0.00126 -0.12626 -0.21046 0.47107 0.60746 0.06708 -0.11033 -0.18061 -0.02463 -0.01713 -0.02280 -0.01620 0.01251 -0.01580 0.01234 -0.01877 0.00498 -0.01004 0.01091 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 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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1.13250 0.85922 0.96896 0.86242 1.27113 1.05500 1.06037 0.45646 0.25096 0.39368 1.15906 0.83138 0.81940 0.74189 0.98663 0.97405 1.19320 0.21571 0.19902 0.52442 1.17445 0.81418 0.75206 0.61930 0.95044 0.74022 0.88188 0.08849 0.07034 0.14829 1.17443 0.81424 0.74924 0.59130 0.78987 0.82031 0.96654 0.03472 0.09424 0.18336 1.17455 0.81417 0.78813 0.20742 0.90681 0.77262 0.79568 0.06940 -0.09235 0.15564 1.17422 0.81435 0.72578 0.68735 0.87354 0.91378 0.93185 0.13569 0.19551 0.23075 1.17415 0.81434 0.73057 0.49184 0.87024 0.90777 0.91355 0.07142 0.20040 0.32254 1.17423 0.81436 0.72630 0.67959 0.87706 0.91557 0.92400 0.14455 0.20025 0.22158 1.17463 0.81405 0.80274 0.21303 0.81127 0.88024 0.75647 0.04599 0.05941 0.15859 0.51392 0.27853 0.50504 0.20513 0.51331 0.26636 0.51358 0.26855 0.50663 0.27951 0.50833 0.25947 0.50974 0.27179 0.50751 0.26153 0.50808 0.28678 0.50916 0.26438 0.50922 0.26469 0.48785 0.18132 0.49137 0.18150 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 N C C C C C C C H H H H H H H H H H H H H -0.270690 -0.297018 -0.310699 -0.644750 -0.239647 -0.218248 0.407933 -0.682828 -0.496830 -0.677481 0.283568 0.207541 0.289829 0.220328 0.217867 0.213859 0.232191 0.218472 0.230954 0.205146 0.226456 0.226092 0.330830 0.327126 0.00000 6.66714618e-01 8.70905539e-01 3.31639117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6946 2.2136 0.8429 2.9125 -54.3813 -56.5326 -68.3797 5.7037 0.6042 -5.7309 5.3832 3.2320 -8.6152 5.7037 0.6042 -5.7309 -17.3309 33.6998 4.3899 21.6493 -2.2391 1.6368 -5.9951 -1.9419 -7.7588 -5.3368 -2507.8126 -556.0005 -168.4263 70.5089 83.9854 42.0476 4.9801 85.3381 54.2443 -486.5421 -473.1123 -139.5258 -3.2789 5.0321 -5.6138 0 -554.2718961 5.245E-9 4.384E-5 4.0023135,2.4028827,-6.4051962,4.2405533,0.4492033,-4.2607673 C01 [X(C7H13N1O3)] 0.6667146 0.8709055 0.3316391 @ -0.000091062 -0.000120922 0.000057501 -0.000101885 -0.000028511 0.000044230 0.000010173 -0.000026187 0.000009708 0.000018073 0.000022977 0.000016100 0.000077892 0.000152131 -0.000054144 0.000010834 -0.000008919 -0.000013346 0.000020542 -0.000005075 -0.000044552 -0.000001393 0.000021443 0.000018478 -0.000053032 -0.000096658 -0.000017724 0.000004492 0.000041807 0.000011724 0.000168909 0.000103198 -0.000021133 -0.000016404 0.000006151 0.000027727 -0.000041039 -0.000026424 -0.000019527 0.000007775 0.000008275 -0.000004600 0.000008497 0.000014851 0.000005415 -0.000010025 -0.000000811 -0.000012252 -0.000000439 0.000001324 0.000012178 -0.000010679 -0.000020265 0.000000170 -0.000002952 0.000009072 -0.000009297 0.000006919 0.000004355 -0.000004248 -0.000009289 0.000001308 -0.000014395 0.000002472 -0.000009801 0.000006195 -0.000011423 -0.000018482 -0.000002529 0.000013046 -0.000024837 0.000008323 146.07979999999998 AuxInfo=1/0/N:8,10,5,6,9,7,11,4,3,1,2/CRV:5.3,6.3,7.3,9.1/rA:24OOO1NCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;s1;s2;s1s4;s5;s7;s6;s2s3s9;s5;s5;s6;s6;s8;s8;s8;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000278451 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:8,10,5,6,9,7,11,4,3,1,2/CRV:5.3,6.3,7.3,9.1/rA:24OOO1NCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;s1;s2;s1s4;s5;s7;s6;s2s3s9;s5;s5;s6;s6;s8;s8;s8;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20345.inp" -scrdir="/scratch/" chk=000278451-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 000278451 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000174 0.000054 0.105579 0.035212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.084968e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.1860478263 136 316 136 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 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 0 146.07979999999998 AuxInfo=1/0/N:8,10,5,6,9,7,11,4,3,1,2/CRV:5.3,6.3,7.3,9.1/rA:24OOO1NCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;s1;s2;s1s4;s5;s7;s6;s2s3s9;s5;s5;s6;s6;s8;s8;s8;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.528756 0.000000 3.233157 2.340113 0.000000 2.254993 4.729252 4.452272 0.000000 1.498611 4.529322 2.913803 3.616970 0.000000 5.603293 1.486136 2.718813 6.111483 5.343021 0.000000 1.382635 3.694803 3.122722 1.383235 2.502482 4.982539 0.000000 2.417344 6.045970 4.293488 4.517010 1.524875 6.787988 3.704006 0.000000 2.508700 2.339472 2.462402 2.423404 3.088331 3.710007 1.394006 4.540595 0.000000 6.904328 2.417456 4.216562 7.092549 6.714869 1.526838 6.111056 8.181193 4.743827 0.000000 3.184090 1.420964 1.268579 3.778517 3.218360 2.456497 2.554388 4.732604 1.448249 3.736288 0.000000 2.118929 4.209076 3.078800 3.761579 1.107268 5.075275 2.649668 2.199993 2.945633 6.319281 3.106869 0.000000 2.115324 4.123727 2.117556 4.182622 1.101161 4.695630 2.911424 2.208773 3.151296 6.155899 2.810160 1.793992 0.000000 5.712191 2.120502 2.656432 6.299014 5.533103 1.105964 5.177154 6.932967 4.017952 2.199479 2.708442 5.482725 4.746963 0.000000 5.603963 2.120319 2.656812 6.451180 5.051094 1.105911 5.204911 6.399012 4.052464 2.198634 2.715861 4.718119 4.360921 1.785677 0.000000 3.390173 6.411201 4.607203 5.516636 2.160505 6.969525 4.591681 1.105586 5.227978 8.356837 5.187829 2.560061 2.547567 7.148569 6.415598 0.000000 2.657048 6.537540 4.584493 4.745541 2.174887 7.236106 4.035682 1.103681 4.979735 8.689284 5.151980 3.112098 2.559714 7.219720 6.915339 1.788267 0.000000 2.690106 6.591780 5.098813 4.413516 2.187363 7.481582 3.876328 1.104046 4.866084 8.798983 5.323058 2.544026 3.125395 7.718468 7.134183 1.792688 1.792313 0.000000 3.426897 2.412476 3.355690 2.626347 4.098175 3.893066 2.122103 5.514961 1.093424 4.605855 2.153999 3.810801 4.228571 4.314261 4.412743 6.211437 5.991097 5.718832 0.000000 7.759295 3.391365 4.849250 8.105243 7.452944 2.169703 7.066260 8.868984 5.729110 1.105652 4.595836 7.091447 6.792874 2.549338 2.546028 8.948591 9.349208 9.558293 5.672794 0.000000 7.050987 2.669292 4.646149 7.159454 6.806586 2.179053 6.220890 8.256396 4.852406 1.103792 4.017778 6.242870 6.384644 3.113713 2.549766 8.399509 8.884336 8.775104 4.605050 1.792051 0.000000 7.141310 2.673080 4.647940 7.027455 7.175255 2.179474 6.202144 8.680421 4.828134 1.103775 4.016111 6.843316 6.657157 2.549148 3.113426 8.975184 9.126450 9.260590 4.515922 1.792036 1.789015 0.000000 2.377191 5.661392 5.139277 1.017476 3.757791 7.013271 2.076054 4.321908 3.325493 8.049870 4.616084 4.004267 4.478722 7.183035 7.272925 5.379918 4.467847 4.034379 3.612465 9.048454 8.099773 8.023983 0.000000 3.191401 4.765302 4.891587 1.015702 4.523850 6.186529 2.092089 5.511586 2.669015 7.004992 4.051469 4.598519 4.983940 6.367104 6.679788 6.494418 5.724134 5.424308 2.487380 8.049572 7.078819 6.789391 1.761434 0.000000 C7H13NO3 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 0 146.07979999999998 AuxInfo=1/0/N:8,10,5,6,9,7,11,4,3,1,2/CRV:5.3,6.3,7.3,9.1/rA:24OOO1NCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;s1;s2;s1s4;s5;s7;s6;s2s3s9;s5;s5;s6;s6;s8;s8;s8;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8912722 0.5028541 0.4137900 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= 21591 LenC2= 3957 LenP2D= 13374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.27D-03 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.986963429745 -554.076384584204 -0.089421154459 -554.125625074082 -0.049240489878 -553.698225581619 0.427399492463 -554.240151873347 -0.541926291728 -554.268542523204 -0.028390649857 -554.271786317778 -0.003243794573 -554.271925966564 -0.000139648786 -554.271938428759 -0.000012462195 -554.271940236554 -0.000001807795 -554.271913815554 0.000026421000 -554.271913924543 -0.000000108989 -554.271913887928 0.000000036615 -554.271913980628 -0.000000092701 -554.271913984482 -0.000000003854 -554.271913984522 -0.000000000039 -554.271913984536 -0.000000000014 -554.271913985 17 5.516539914433e+02 -2.541351716374e+03 8.132397631200e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691319. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.33D-15 1.33D-09 XBig12= 2.47D+02 1.27D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.33D-15 1.33D-09 XBig12= 8.23D+01 2.52D+00. 72 vectors produced by pass 2 Test12= 5.33D-15 1.33D-09 XBig12= 3.15D-01 4.57D-02. 72 vectors produced by pass 3 Test12= 5.33D-15 1.33D-09 XBig12= 1.05D-04 1.02D-03. 39 vectors produced by pass 4 Test12= 5.33D-15 1.33D-09 XBig12= 6.44D-09 6.86D-06. 3 vectors produced by pass 5 Test12= 5.33D-15 1.33D-09 XBig12= 3.11D-13 5.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.596 9.086 103.046 -0.959 3.863 64.019 226.213 27.001 183.853 -6.707 19.528 105.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.800S 2018-03-25T12:07:57.000+02:00 -18.79900 -18.77338 -18.72621 -14.02644 -10.01549 -10.00110 -9.94316 -9.93600 -9.88929 -9.88926 -9.88215 -0.98300 -0.96986 -0.89349 -0.84562 -0.70451 -0.69222 -0.66936 -0.59395 -0.57070 -0.53013 -0.50785 -0.48233 -0.46297 -0.43036 -0.41900 -0.41315 -0.40910 -0.37265 -0.36194 -0.34772 -0.34409 -0.34232 -0.33359 -0.33260 -0.30876 -0.30046 -0.28432 -0.27904 -0.24384 -0.22611 -0.20038 -0.18371 -0.04650 0.04163 0.04579 0.07479 0.08296 0.09687 0.10561 0.10703 0.11600 0.12563 0.14909 0.16614 0.16794 0.17260 0.17670 0.18046 0.18465 0.20036 0.20312 0.20606 0.21478 0.22358 0.24253 0.24690 0.26232 0.27435 0.28274 0.28891 0.29161 0.29891 0.31399 0.32249 0.33162 0.34506 0.34951 0.37336 0.39246 0.40364 0.41150 0.43745 0.44872 0.46321 0.46749 0.50580 0.51150 0.52758 0.55922 0.58205 0.63359 0.72323 0.74803 0.77568 0.80870 0.81263 0.83992 0.84902 0.86266 0.88023 0.88750 0.90174 0.92028 0.94496 0.96333 0.98006 0.99054 1.02606 1.06841 1.07639 1.08284 1.08682 1.09576 1.10648 1.10792 1.17499 1.24172 1.27461 1.28827 1.31529 1.38442 1.66305 1.75278 1.77470 22.30724 22.49704 22.50924 22.51668 22.63173 22.63286 22.69198 31.45439 41.51150 41.55013 41.58861 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 N C C C C C C C H H H H H H H H H H H H H -0.270705 -0.296963 -0.310607 -0.644746 -0.239651 -0.218237 0.407910 -0.682805 -0.496730 -0.677464 0.283328 0.207563 0.289831 0.220337 0.217870 0.213851 0.232182 0.218461 0.230933 0.205142 0.226452 0.226090 0.330829 0.327129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.270705 -0.296963 -0.310607 0.013211 0.257743 0.219970 0.407910 -0.018311 -0.265797 -0.019779 0.283328 0.00000 6.63884217e-01 7.75257096e-01 5.20632313e-01 1.43595826e+02 9.08600447e+00 1.03045537e+02 -9.58504498e-01 3.86345624e+00 6.40185486e+01 -6.9795 0.0005 0.0009 0.0012 3.2476 7.2502 35.7002 53.9367 75.8450 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 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