Gaussian 09 GINC-KIMIK2069 CBGUSER 000047410 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.0691 0 1 AuxInfo=1/0/N:6,7,9,5,10,8,4,2,3,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:19O1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;s5;s5s6;s1s4s5;s4;s2s3s9;s5;s6;s6;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4808.inp" -scrdir="/scratch/" chk=000047410.chk nprocshared=4 mem=3GB #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 000047410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 8 10 19 10 8 9 16 6 7 8 11 7 12 13 14 15 10 17 18 1.2256 1.3569 0.981 1.2242 1.3817 1.4454 1.0159 1.4902 1.4903 1.4927 1.085 1.5007 1.0832 1.0834 1.0833 1.0832 1.5018 1.0942 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 9 6 6 7 7 8 5 5 7 7 12 5 5 6 6 14 1 1 4 4 4 4 10 10 17 2 2 3 2 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 19 9 16 16 8 11 8 11 11 12 13 12 13 13 14 15 14 15 15 4 5 5 10 17 18 17 18 18 3 9 9 111.9098 123.1456 119.2555 117.5988 118.3791 117.5712 118.4175 116.5913 114.7981 119.6192 117.7925 117.2385 117.722 114.1678 117.8823 119.0854 117.6881 117.5523 114.2897 126.4357 119.5367 114.0275 109.2412 109.0891 108.7667 109.9048 109.5267 110.2876 123.3171 112.6851 123.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 16 16 8 8 8 16 16 16 8 8 11 11 8 8 11 11 6 6 7 7 11 11 12 12 13 13 4 4 17 17 18 18 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 3 9 1 5 1 5 10 17 18 10 17 18 12 13 12 13 14 15 14 15 1 4 1 4 1 4 14 15 14 15 2 3 2 3 2 3 -0.2813 -179.5536 0.001 179.9137 179.8551 -0.2323 90.0026 -30.1548 -150.4926 -89.8538 149.9888 29.651 2.2505 -144.0558 147.3216 1.0154 144.2035 -1.5713 0.6752 -145.0995 -124.8883 55.1924 -55.0543 125.0265 89.1045 -90.8147 -142.131 0.7842 0.12 143.0351 -152.8185 27.915 -33.1632 147.5703 88.1475 -91.119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2928 LenP2D= 10498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.98D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00295 0.00325 0.01142 0.01858 0.02138 0.02263 0.02345 0.02932 0.03268 0.03514 0.03587 0.03782 0.04166 0.05567 0.06708 0.09524 0.09849 0.10433 0.10800 0.12919 0.15272 0.15679 0.15814 0.16353 0.17140 0.21014 0.22751 0.24353 0.25655 0.26302 0.26473 0.27165 0.28766 0.31969 0.33562 0.34283 0.34598 0.35353 0.35490 0.35603 0.35609 0.35700 0.36635 0.41007 0.45234 0.47485 0.50248 0.50961 0.81953 0.89129 RFO step: Lambda=-5.82644847D-08. 1 2 3 0.00152273 0.00000115 0.00000000 0.00000080 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.40688 2.62861 1.88107 2.36589 2.61633 2.75642 1.93488 2.92349 2.92320 2.83447 2.06957 2.87564 2.06595 2.06617 2.06623 2.06592 2.86412 2.09285 2.09306 1.91817 2.10641 2.13188 2.04489 2.04388 2.04541 2.04532 2.04497 2.03772 2.01599 2.04770 2.04273 2.07931 2.02257 2.04604 2.01847 2.07771 2.04386 2.02235 2.11636 2.14897 2.01785 1.90744 1.94607 1.94684 1.91158 1.91060 1.84017 2.15121 1.93933 2.19265 0.00009 3.14152 0.00128 -3.13963 3.14157 0.00066 3.13783 1.02199 -1.03025 -0.00253 -2.11836 2.11258 -0.01902 -2.50223 2.53356 0.05036 2.50583 0.02177 -0.04845 -2.53251 -0.58444 2.55646 0.58683 -2.55546 -3.13963 0.00126 -2.57982 -0.00257 -0.00127 2.57598 -3.13796 0.00346 -1.00132 2.14010 1.00827 -2.13350 0.00005 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00017 -0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00006 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00005 0.00006 -0.00002 -0.00025 0.00011 0.00007 0.00005 -0.00030 0.00007 -0.00019 0.00022 0.00026 -0.00024 0.00017 -0.00021 0.00000 -0.00007 0.00002 0.00005 -0.00018 0.00021 0.00003 -0.00005 0.00004 -0.00005 0.00005 0.00004 -0.00009 -0.00007 -0.00015 -0.00025 -0.00043 0.00005 -0.00013 0.00143 0.00147 0.00138 0.00114 0.00118 0.00109 -0.00041 -0.00044 -0.00020 -0.00023 -0.00028 -0.00032 -0.00019 -0.00023 0.00095 0.00114 0.00085 0.00104 0.00077 0.00096 0.00028 0.00021 0.00055 0.00048 -0.00005 -0.00014 0.00006 -0.00002 0.00000 -0.00009 0.00007 0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00010 0.00008 -0.00008 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00016 0.00001 -0.00007 0.00016 -0.00015 0.00022 -0.00007 0.00006 -0.00001 0.00002 0.00004 -0.00007 0.00023 -0.00025 0.00007 -0.00022 0.00009 0.00025 -0.00025 0.00028 -0.00016 -0.00006 -0.00001 -0.00006 0.00007 0.00011 0.00003 0.00001 -0.00018 0.00014 -0.00011 -0.00012 0.00003 0.00009 -0.00032 -0.00032 0.00019 0.00020 -0.00022 -0.00021 0.00036 0.00050 0.00061 0.00075 0.00089 0.00100 0.00000 -0.00015 -0.00006 -0.00020 -0.00028 -0.00017 -0.00024 -0.00013 -0.00029 -0.00030 -0.00026 -0.00027 -0.00026 -0.00027 0.00043 0.00052 0.00035 0.00044 -0.00113 -0.00113 -0.00115 -0.00115 -0.00130 -0.00130 0.00004 -0.00015 -0.00001 0.00004 0.00000 -0.00006 0.00000 -0.00004 0.00010 -0.00009 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00004 0.00008 0.00001 -0.00006 0.00021 -0.00021 0.00022 -0.00001 0.00012 -0.00003 -0.00023 0.00015 0.00000 0.00028 -0.00055 0.00014 -0.00041 0.00031 0.00052 -0.00049 0.00045 -0.00037 -0.00006 -0.00008 -0.00004 0.00012 -0.00007 0.00024 0.00004 -0.00023 0.00018 -0.00016 -0.00007 0.00007 0.00000 -0.00039 -0.00047 -0.00006 -0.00024 -0.00017 -0.00034 0.00179 0.00197 0.00199 0.00189 0.00207 0.00209 -0.00041 -0.00059 -0.00025 -0.00043 -0.00056 -0.00049 -0.00043 -0.00036 0.00066 0.00083 0.00060 0.00077 0.00051 0.00069 0.00072 0.00073 0.00090 0.00092 -0.00119 -0.00127 -0.00108 -0.00117 -0.00131 -0.00139 2.40692 2.62846 1.88106 2.36593 2.61633 2.75637 1.93488 2.92344 2.92330 2.83439 2.06957 2.87561 2.06591 2.06616 2.06621 2.06595 2.86420 2.09286 2.09300 1.91838 2.10620 2.13210 2.04488 2.04400 2.04537 2.04508 2.04511 2.03772 2.01626 2.04715 2.04287 2.07890 2.02288 2.04656 2.01798 2.07817 2.04349 2.02230 2.11628 2.14893 2.01797 1.90737 1.94631 1.94688 1.91135 1.91078 1.84000 2.15114 1.93940 2.19265 -0.00029 3.14105 0.00122 -3.13986 3.14140 0.00032 3.13961 1.02395 -1.02826 -0.00064 -2.11630 2.11467 -0.01943 -2.50282 2.53331 0.04992 2.50526 0.02128 -0.04888 -2.53286 -0.58378 2.55729 0.58743 -2.55469 -3.13912 0.00195 -2.57910 -0.00183 -0.00037 2.57690 -3.13914 0.00219 -1.00241 2.13893 1.00696 -2.13489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000016 0.005331 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.372798e-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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 8 10 19 10 8 9 16 6 7 8 11 7 12 13 14 15 10 17 18 1.2737 1.391 0.9954 1.252 1.3845 1.4586 1.0239 1.547 1.5469 1.4999 1.0952 1.5217 1.0933 1.0934 1.0934 1.0932 1.5156 1.1075 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 8 9 6 6 7 7 8 5 5 7 7 12 5 5 6 6 14 1 1 4 4 4 4 10 10 17 2 2 3 2 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 19 9 16 16 8 11 8 11 11 12 13 12 13 13 14 15 14 15 15 4 5 5 10 17 18 17 18 18 3 9 9 109.903 120.6886 122.1476 117.1638 117.1056 117.1931 117.188 117.1679 116.7526 115.5075 117.3244 117.0398 119.1355 115.8845 117.2297 115.65 119.0443 117.1046 115.8723 121.2587 123.1271 115.6142 109.2884 111.5015 111.5457 109.5253 109.4693 105.4338 123.2551 111.1155 125.6293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 9 16 16 8 8 8 16 16 16 8 8 11 11 8 8 11 11 6 6 7 7 11 11 12 12 13 13 4 4 17 17 18 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 10 10 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 3 9 1 5 1 5 10 17 18 10 17 18 12 13 12 13 14 15 14 15 1 4 1 4 1 4 14 15 14 15 2 3 2 3 2 0.0054 179.9958 0.0734 -179.8873 179.9988 0.0381 179.7841 58.5557 -59.029 -0.1448 -121.3733 121.042 -1.09 -143.3672 145.1624 2.8852 143.5734 1.2473 -2.7759 -145.102 -33.4858 146.4741 33.6229 -146.4172 -179.8875 0.0724 -147.8128 -0.147 -0.0729 147.5929 -179.7917 0.1985 -57.3717 122.6185 57.7694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.0691 AuxInfo=1/0/N:6,7,9,5,10,8,4,2,3,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:19O1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;s5;s5s6;s1s4s5;s4;s2s3s9;s5;s6;s6;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.193766 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0.14781 -0.05953 -0.07429 0.05169 -0.02702 0.11633 -0.00829 0.16744 -0.03774 0.02577 0.00031 0.02271 -0.01973 -0.00783 -0.00580 0.05618 -0.01001 -0.10606 -0.02427 0.00431 0.02529 0.01981 -0.02976 0.01598 -0.02696 -0.01326 -0.03758 0.01003 -0.00170 -0.03184 0.09643 -0.03247 -0.09457 -0.01050 -0.00219 -0.04176 0.01796 -0.02118 -0.04479 -0.01918 -0.00254 -0.00481 -0.07531 0.03236 0.09072 -0.04027 -0.02073 -0.00998 -0.00065 -0.10649 0.06373 0.08512 -0.02501 -0.06583 0.02758 0.06690 0.04156 0.00436 0.07620 -0.06207 0.04508 -0.14505 -0.01259 -0.03722 0.07608 0.10696 0.13537 -0.08522 -0.11641 0.29527 0.27437 -0.01145 -0.05623 -0.22434 0.01683 -0.13254 0.21561 -0.99431 0.02571 -0.65029 0.41567 0.12694 0.26074 0.59806 0.17736 -0.06465 0.05622 0.01967 -0.00485 -0.00147 0.00592 -0.00091 0.00396 0.01322 -0.00710 0.00213 0.00245 -0.00059 0.00039 0.00006 -0.00009 0.00046 0.00008 0.00340 0.00083 0.00025 0.00073 -0.01050 -0.00564 -0.01489 -0.00282 -0.00283 0.00391 0.00292 0.01177 -0.00999 -0.00730 0.01782 0.08521 -0.06145 -0.08147 0.03505 0.00219 0.06226 0.02849 0.12513 -0.00496 0.03493 0.00774 0.02320 -0.02826 -0.01042 0.00272 0.05544 0.01965 -0.41866 -0.01077 0.14602 0.35440 -0.01495 -0.54295 0.36630 -0.30299 -0.49091 -0.48737 0.15106 -0.01669 -0.45489 1.80609 0.10719 -0.75851 -0.33921 0.22361 -0.20584 0.15051 -0.08224 -0.22503 -0.16344 0.50394 -0.42538 -0.99454 0.42554 0.60936 -1.01444 -0.17926 0.60140 -0.01864 -1.40776 0.35242 0.57893 -0.51215 -0.66108 0.23042 0.00923 0.54852 0.60868 0.13386 0.62087 0.26771 -0.36813 -0.46747 0.57916 -0.66211 -1.20318 -0.14695 -0.99727 0.21291 -0.87576 -1.26062 -0.65917 0.45839 0.91799 0.41823 0.48003 -0.65788 2.34721 -0.51270 1.01338 -0.50484 -0.25204 -0.30568 -0.51306 -0.23523 0.80234 0.05422 -0.09111 0.02319 0.02263 -0.13544 0.03466 -0.01121 0.00398 0.03079 -0.06332 0.01001 0.00030 -0.00002 -0.00001 -0.00002 0.00039 -0.00005 0.00007 0.00001 0.00002 -0.00002 0.09176 -0.02758 -0.08608 -0.00745 0.00468 -0.08053 0.15713 0.12877 -0.03729 -0.03508 0.05610 -0.04721 -0.03098 -0.00279 0.03743 -0.08652 -0.00603 0.06987 -0.01936 0.10874 -0.03372 0.00964 -0.00072 -0.00462 -0.00672 -0.00490 -0.03069 -0.00349 0.00918 0.02574 0.19395 -0.00047 0.00630 0.03341 -0.02207 -0.00358 0.02159 -0.00497 -0.03954 -0.00478 0.09507 0.02738 -0.02793 -0.02734 -0.00546 -0.01197 -0.00665 0.01192 -0.01513 0.01433 0.02150 0.00526 0.02661 -0.00907 0.11490 -0.05235 -0.05355 -0.04284 -0.03360 -0.01246 0.00777 0.03916 0.04986 -0.03457 0.06697 0.09883 -0.01776 -0.11574 -0.05987 -0.14663 0.19430 0.11340 0.31055 -0.21530 -0.16573 -0.08592 -0.29329 0.14545 0.03606 0.28114 0.43729 0.43460 0.11363 0.30491 -0.49302 0.78311 0.02757 -0.11152 0.32923 -0.02657 -0.03723 -0.00946 0.00893 0.05166 -0.08009 0.46686 -0.43142 0.03463 -0.01210 0.01084 0.00036 0.00307 -0.00134 -0.00073 0.00176 -0.02525 0.01066 0.00197 0.00037 -0.00006 0.00003 -0.00003 -0.00053 0.00029 0.00149 0.00003 0.00003 0.00012 0.00751 -0.00216 0.00832 -0.00776 0.00172 -0.03594 0.06867 0.06165 -0.01912 -0.02002 0.03597 -0.03013 -0.02786 -0.00468 0.00304 -0.05444 -0.01212 0.04250 -0.02338 0.07879 -0.02348 0.00975 -0.00355 -0.01073 -0.00785 0.01331 -0.04718 -0.01936 0.01339 0.10780 1.34572 0.09922 -0.11167 0.36645 -0.17411 0.05987 0.29149 0.06166 -0.53410 -0.06223 0.64966 0.36239 -0.30714 -0.05768 -0.13898 0.12426 0.02667 0.08009 -0.05684 0.05029 0.11735 0.03938 0.37003 0.03714 0.39649 0.09950 0.04677 -0.78432 0.02446 -0.05832 0.01256 0.21391 0.15482 0.15841 -0.15565 0.10561 -0.07517 -0.01683 0.09266 -0.25218 0.00071 0.08863 -0.25296 0.38919 0.78972 -0.33150 1.15334 -0.89352 -0.44523 -0.25478 -0.76708 -0.95591 -0.18449 -0.49899 -0.01435 -0.30216 0.00385 -0.08605 0.09480 -0.17417 -0.51242 0.28079 0.05917 0.20081 0.41822 -0.18445 0.37629 0.01723 -0.00389 -0.01603 -0.00410 -0.07476 0.00875 0.00663 0.00285 -0.00621 -0.00200 -0.00223 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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 H 1S|2S|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 1.13245 0.85923 0.97279 0.83324 1.31179 1.04360 1.05157 0.43659 0.28426 0.29125 1.13229 0.85944 0.95344 0.86258 1.10204 1.21905 1.15557 0.30636 0.42608 0.37093 1.13249 0.85920 0.97571 0.83846 1.19598 1.06370 1.13626 0.41200 0.22241 0.39144 1.15912 0.83119 0.82449 0.68610 0.95155 1.09674 1.08019 0.09707 0.31613 0.30421 1.17411 0.81423 0.73645 0.50194 0.90246 0.87953 0.92782 0.11983 0.05614 0.15341 1.17415 0.81441 0.73292 0.57791 0.94873 0.85716 0.91171 0.25514 0.08167 0.18039 1.17417 0.81440 0.73678 0.57287 0.93595 0.89282 0.88030 0.21682 0.14833 0.12198 1.17449 0.81408 0.79428 0.22420 0.90493 0.80778 0.80181 0.08520 0.11266 0.08897 1.17418 0.81426 0.73639 0.63161 0.79548 0.96017 0.94241 0.04866 0.18138 0.18633 1.17460 0.81398 0.81588 0.17220 0.79071 0.86801 0.80398 0.10041 0.10121 0.13927 0.51709 0.21045 0.51558 0.22638 0.51852 0.23990 0.51850 0.23265 0.51515 0.23083 0.49487 0.17527 0.50517 0.21004 0.51289 0.22839 0.47677 0.13851 0.8794 1.4800 2.8416 3.3224 -47.0078 -67.8435 -53.6340 -1.2292 -3.7690 -2.7216 9.1540 -11.6818 2.5278 -1.2292 -3.7690 -2.7216 26.7017 -4.7182 -0.7886 0.6868 8.5641 -11.5608 15.1917 4.2909 9.0671 -1.7071 -1422.8314 -368.9664 -202.3756 85.0623 -94.2144 -2.9849 -2.5115 -7.9854 1.6220 -356.4875 -260.3343 -99.6268 -14.0498 -6.6895 8.8487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:6,7,9,5,10,8,4,2,3,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:19O1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;s5;s5s6;s1s4s5;s4;s2s3s9;s5;s6;s6;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.129595 0.000000 4.956361 2.326432 0.000000 2.317138 3.659913 2.750329 0.000000 2.441336 6.100849 4.917066 2.441761 0.000000 2.999849 7.347760 6.299914 3.765683 1.547042 0.000000 3.002157 7.351398 6.301082 3.766118 1.546892 1.521721 0.000000 1.273665 4.853608 4.132701 1.384504 1.499939 2.599561 2.600573 0.000000 2.794768 2.398122 2.464821 1.458635 3.809168 5.006863 5.008450 2.471001 0.000000 4.277679 1.390999 1.251975 2.425958 4.847450 6.160149 6.162331 3.738644 1.515628 0.000000 3.378003 6.144511 4.583672 2.605532 1.095170 2.267437 2.267010 2.219931 4.064054 4.795606 0.000000 2.685685 7.340869 6.605189 3.978557 2.246150 1.093252 2.241302 2.723725 4.997045 6.280739 3.137221 0.000000 4.039622 8.064771 6.806390 4.493552 2.267526 1.093369 2.265220 3.503374 5.804791 6.821994 2.549883 1.853190 0.000000 4.042613 8.069939 6.807344 4.493511 2.266321 2.264224 1.093401 3.504212 5.806708 6.824722 2.547680 3.152406 2.584887 0.000000 2.692683 7.349543 6.609396 3.981777 2.247692 2.242036 1.093236 2.727957 5.002374 6.286855 3.137985 2.516821 3.153085 1.853082 0.000000 3.245607 3.858452 2.301888 1.023893 2.623102 4.039580 4.039143 2.115137 2.130641 2.481730 2.339843 4.464133 4.571702 4.570068 4.465718 0.000000 2.796939 2.647623 3.179453 2.130336 4.191067 5.125858 5.382652 2.794679 1.107488 2.155382 4.581395 4.898405 5.919091 6.294175 5.337158 2.882223 0.000000 2.802682 2.649796 3.177017 2.130968 4.194809 5.385640 5.132231 2.798516 1.107601 2.154749 4.584383 5.336220 6.296903 5.926266 4.908640 2.881180 1.762440 0.000000 6.050717 0.995422 2.418960 4.387059 6.814197 8.108043 8.111776 5.665565 3.271283 1.966845 6.729912 8.168431 8.759471 8.764772 8.177152 4.393591 3.566587 3.567925 0.000000 3.9645081 0.5358737 0.4923170 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2861 LenP2D= 10179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.74D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -513.525287626502 -513.395566532180 0.129721094322 -513.714108329565 -0.318541797385 -513.736370474590 -0.022262145025 -513.797825335104 -0.061454860514 -513.803931372020 -0.006106036916 -513.804291796364 -0.000360424344 -513.804386744337 -0.000094947973 -513.804389202517 -0.000002458180 -513.804527667271 -0.000138464754 -513.804527749959 -0.000000082688 -513.804527758373 -0.000000008414 -513.804527813559 -0.000000055186 -513.804527820118 -0.000000006559 -513.804527820237 -0.000000000119 -513.804527820256 -0.000000000019 -513.804527820256 0.000000000000 -513.804527820 17 5.122500376089e+02 -2.263651827322e+03 7.074426383934e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25683463. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45984075e-01 5.82272208e-01 1.11795461e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027900054 -0.042020469 -0.037165674 0.017667509 -0.022614214 -0.001122240 -0.010214239 0.038957024 -0.010762108 -0.001324330 -0.005082266 0.010264513 0.007801551 -0.013291820 0.016131442 -0.006021273 0.032275418 0.012784763 -0.015536402 -0.000651769 -0.022690681 -0.019915057 0.027264364 0.027966392 -0.008518455 -0.008200929 -0.001481221 0.001005502 -0.010400502 0.007222763 -0.002339841 -0.004742035 0.005323515 0.006915316 0.003692635 -0.000400298 -0.004434904 0.005322711 0.004358897 -0.006452158 -0.002194035 -0.001762785 0.003214248 -0.002476575 -0.005671165 -0.004415655 0.003805239 -0.001480859 0.003225476 -0.005454757 -0.000079525 0.006676929 -0.002082553 0.005791599 0.004765728 0.007894533 -0.007227328 0.042020469 0.014461935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -513.826795589670 -513.826848974699 -0.000053385030 -513.826849019431 -0.000000044732 -513.826849072227 -0.000000052796 -513.826849341313 -0.000000269086 -513.826849381526 -0.000000040213 -513.826849381750 -0.000000000224 -513.826849381792 -0.000000000042 -513.826849381791 0.000000000001 -513.826849382 9 5.115040557653e+02 -2.218656699798e+03 6.853406815081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25676515. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 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 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 -18.835000 -18.793234 -18.728278 -14.031756 -10.064096 -10.000937 -9.964579 -9.921541 -9.906789 -9.906664 -1.043212 -0.964209 -0.943720 -0.850471 -0.786871 -0.705478 -0.609412 -0.560419 -0.540326 -0.538254 -0.476025 -0.454781 -0.452485 -0.450641 -0.422625 -0.409910 -0.387183 -0.373746 -0.354910 -0.345913 -0.330553 -0.320376 -0.300459 -0.270493 -0.262531 -0.254768 -0.221043 -0.203265 -0.072862 -0.024320 0.017619 0.057470 0.090302 0.091052 0.098358 0.111832 0.112411 0.117031 0.146486 0.150913 0.171751 0.186403 0.203508 0.214461 0.223622 0.238786 0.239876 0.254333 0.264894 0.276727 0.281322 0.288344 0.293167 0.304884 0.343066 0.357324 0.358433 0.372953 0.398938 0.407120 0.411048 0.425549 0.431864 0.464602 0.497088 0.513977 0.519216 0.554672 0.577981 0.585277 0.605019 0.643630 0.680934 0.732902 0.761398 0.769234 0.796889 0.816636 0.848344 0.870277 0.881332 0.915180 0.915598 0.960208 0.975213 1.037558 1.056480 1.063786 1.117549 1.123591 1.163367 1.184756 1.235750 1.332772 1.423802 1.557279 1.654272 1.697480 22.343699 22.374797 22.538051 22.566177 22.606476 22.628647 31.487272 41.431493 41.492054 41.565144 29.115993 29.117351 29.117856 22.045354 15.957617 15.958464 15.956820 15.956476 15.958337 15.957046 2.511742 2.826384 2.419244 2.151456 1.505647 1.689056 1.778746 1.801893 1.334072 1.489443 1.314137 1.378326 1.187287 2.115540 1.712243 1.562030 1.571517 1.686640 2.227226 1.368848 1.952469 1.123745 2.403274 1.345224 2.373569 1.457114 1.972242 2.351601 2.295000 2.106135 1.594197 1.412485 1.162987 1.163672 1.301016 1.364885 1.398522 1.815764 2.039537 1.984107 1.397310 1.668136 1.325024 1.298811 1.030117 1.401789 1.492392 1.152526 2.077715 1.599767 1.097469 0.836762 1.220108 1.988526 1.894515 2.287539 1.273785 1.831955 2.409882 2.545375 2.544640 2.288569 1.927455 3.241801 2.638329 1.570115 3.091481 2.242041 2.300433 2.465255 2.136800 2.516786 2.678554 2.573393 2.591586 2.661421 2.662945 2.838971 2.857484 2.775386 2.930102 2.748525 2.968447 2.960541 2.880821 2.725269 2.749940 2.534480 2.718410 2.668922 2.480303 2.880039 2.803208 2.780594 3.798723 4.839030 5.108706 5.162651 57.410757 57.412899 57.409006 57.387424 57.378289 57.381214 80.073824 105.854331 105.843684 105.845040 5.115040557653D+02 PT1808.700S 2017-05-12T23:52:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.216775 -0.387772 -0.227642 -0.346788 -0.265923 -0.534185 -0.494405 0.191602 -0.470880 0.219748 0.272457 0.258040 0.241583 0.248846 0.254016 0.329862 0.284787 0.258711 0.384718 0.00000 -10.00094 -9.96458 -9.92154 -9.90679 -9.90666 -1.04321 -0.96421 -0.94372 -0.85047 -0.78687 -0.70548 -0.60941 -0.56042 -0.54033 -0.53825 -0.47602 -0.45478 -0.45248 -0.45064 -0.42263 -0.40991 -0.38718 -0.37375 -0.35491 -0.34591 -0.33055 -0.32038 -0.30046 -0.27049 -0.26253 -0.25477 -0.22104 -0.20326 -0.07286 -0.02432 0.01762 0.05747 0.09030 0.09105 0.09836 0.11183 0.11241 0.11703 0.14649 0.15091 0.17175 0.18640 0.20351 0.21446 0.22362 0.23879 0.23988 0.25433 0.26489 0.27673 0.28132 0.28834 0.29317 0.30488 0.34307 0.35732 0.35843 0.37295 0.39894 0.40712 0.41105 0.42555 0.43186 0.46460 0.49709 0.51398 0.51922 0.55467 0.57798 0.58528 0.60502 0.64363 0.68093 0.73290 0.76140 0.76923 0.79689 0.81664 0.84834 0.87028 0.88133 0.91518 0.91560 0.96021 0.97521 1.03756 1.05648 1.06379 1.11755 1.12359 1.16337 1.18476 1.23575 1.33277 1.42380 1.55728 1.65427 1.69748 22.34370 22.37480 22.53805 22.56618 22.60648 22.62865 31.48727 41.43149 41.49205 41.56514 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 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 -18.83500 -18.79323 -18.72828 -14.03176 -10.06410 -10.00094 -9.96458 -9.92154 -9.90679 -9.90666 -1.04321 -0.96421 -0.94372 -0.85047 -0.78687 -0.70548 -0.60941 -0.56042 -0.54033 -0.53825 -0.47602 -0.45478 -0.45248 -0.45064 -0.42263 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0.29683 -0.33577 0.00462 0.01378 -0.14412 0.00383 0.15767 -0.14219 0.00471 -0.19271 0.15515 0.00031 -0.22191 -0.88823 0.00617 0.39554 -0.00664 -1.42562 -0.07325 -0.87138 0.95668 0.43316 -0.14994 -0.21631 -0.01674 -0.21473 -0.37526 -0.00217 -0.03768 0.05920 -0.00450 0.67214 0.00072 0.28387 0.41297 0.13097 0.38980 -0.01714 0.00327 -0.01565 -0.00877 -0.08369 0.00004 -0.01388 0.00991 -0.00483 0.00440 0.00299 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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 H 1S|2S|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 1.13251 0.85921 0.97126 0.85789 1.30417 1.04347 1.03242 0.46627 0.34214 0.27975 1.13236 0.85937 0.95562 0.88495 0.99513 1.24008 1.21215 0.20473 0.47594 0.43765 1.13255 0.85916 0.97761 0.85431 1.29536 1.03035 1.04744 0.46002 0.32355 0.26540 1.15914 0.83117 0.82448 0.70140 0.94807 1.11726 1.05345 0.11508 0.38143 0.27114 1.17422 0.81423 0.73293 0.56901 0.83376 0.91494 0.91292 0.04688 0.16947 0.17866 1.17426 0.81439 0.73813 0.59083 0.86845 0.89575 0.90410 0.16131 0.15502 0.16767 1.17426 0.81439 0.73814 0.59075 0.85448 0.89364 0.92018 0.14614 0.14490 0.19287 1.17457 0.81418 0.79537 0.20254 0.88082 0.78189 0.81734 0.04062 0.11781 0.07197 1.17422 0.81429 0.73553 0.63074 0.79092 0.95151 0.93217 0.04157 0.17938 0.13923 1.17468 0.81399 0.81093 0.23259 0.84105 0.75552 0.82780 0.10438 0.14457 0.12328 0.51595 0.24975 0.50888 0.22592 0.51343 0.24532 0.51344 0.24541 0.50892 0.22608 0.48462 0.17698 0.50180 0.21714 0.50182 0.21739 0.47082 0.13876 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.289088 -0.397981 -0.245757 -0.402633 -0.347008 -0.469908 -0.469748 0.302887 -0.389572 0.171228 0.234300 0.265198 0.241251 0.241153 0.265005 0.338402 0.281058 0.280787 0.390426 0.00000 5.33615575e-01 4.63176778e-01 7.81294167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3563 1.1773 1.9859 2.6775 -44.7313 -60.2011 -64.3096 -3.9829 -2.5803 -4.0001 11.6827 -3.7871 -7.8956 -3.9829 -2.5803 -4.0001 59.8085 -14.7294 -28.4720 -7.2142 1.2258 14.7636 -5.7131 -3.4911 -7.2580 -7.1947 -1846.7188 -188.6365 -325.7937 62.0049 -73.7204 50.3532 -36.6290 -195.4965 -50.9746 -412.5812 -427.9437 -89.5205 -36.7776 -64.2605 -3.9499 0 -513.8268494 9.018E-9 3.088E-5 8.6858128,-2.8156077,-5.8702052,-2.9611785,-1.9184137,-2.9739646 C01 [X(C6H9N1O3)] 0.5336156 0.4631768 0.7812942 @ 0.000000853 -0.000027307 -0.000038196 -0.000035124 0.000019067 0.000046137 0.000006979 0.000005157 0.000010215 -0.000011325 0.000003660 0.000044668 -0.000006126 0.000025817 -0.000058554 0.000063765 -0.000058905 -0.000057601 -0.000057379 0.000073367 0.000061674 0.000003111 0.000030365 0.000056238 -0.000060690 -0.000026789 -0.000026927 0.000037758 -0.000002134 -0.000030801 0.000011479 0.000001892 -0.000002314 -0.000016739 0.000002823 0.000002355 0.000005359 -0.000010723 0.000044764 -0.000011640 -0.000044149 -0.000009729 0.000019583 -0.000002784 -0.000012362 0.000021737 0.000005016 -0.000008533 0.000015193 -0.000009660 0.000008600 0.000005169 0.000015466 -0.000015713 0.000008036 -0.000000179 -0.000013922 134.0691 AuxInfo=1/0/N:6,7,9,5,10,8,4,2,3,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:19O1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;s5;s5s6;s1s4s5;s4;s2s3s9;s5;s6;s6;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000047410 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:6,7,9,5,10,8,4,2,3,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:19O1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;s5;s5s6;s1s4s5;s4;s2s3s9;s5;s6;s6;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26304.inp" -scrdir="/scratch/" chk=000047410-Freq.chk nprocshared=8 mem=31GB #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 000047410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 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 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 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 (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| 0.000097 0.000036 0.013176 0.004224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.512301e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 507.9850725524 118 276 118 38 38 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:6,7,9,5,10,8,4,2,3,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:19O1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;s5;s5s6;s1s4s5;s4;s2s3s9;s5;s6;s6;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.129595 0.000000 4.956362 2.326432 0.000000 2.317139 3.659913 2.750329 0.000000 2.441336 6.100850 4.917066 2.441762 0.000000 2.999849 7.347760 6.299915 3.765684 1.547042 0.000000 3.002157 7.351398 6.301082 3.766118 1.546892 1.521721 0.000000 1.273665 4.853608 4.132702 1.384504 1.499939 2.599561 2.600573 0.000000 2.794767 2.398122 2.464822 1.458635 3.809168 5.006863 5.008449 2.471000 0.000000 4.277679 1.390999 1.251976 2.425958 4.847451 6.160149 6.162331 3.738645 1.515629 0.000000 3.378003 6.144512 4.583672 2.605533 1.095170 2.267437 2.267009 2.219931 4.064054 4.795606 0.000000 2.685685 7.340870 6.605190 3.978558 2.246150 1.093252 2.241302 2.723726 4.997045 6.280739 3.137220 0.000000 4.039622 8.064771 6.806390 4.493552 2.267526 1.093368 2.265221 3.503375 5.804791 6.821994 2.549883 1.853190 0.000000 4.042614 8.069939 6.807344 4.493512 2.266320 2.264224 1.093401 3.504212 5.806707 6.824722 2.547679 3.152407 2.584888 0.000000 2.692684 7.349544 6.609396 3.981778 2.247691 2.242036 1.093236 2.727957 5.002374 6.286856 3.137984 2.516821 3.153085 1.853082 0.000000 3.245608 3.858452 2.301888 1.023893 2.623103 4.039580 4.039143 2.115138 2.130642 2.481730 2.339843 4.464133 4.571702 4.570068 4.465719 0.000000 2.796939 2.647623 3.179454 2.130337 4.191067 5.125859 5.382652 2.794679 1.107488 2.155382 4.581396 4.898406 5.919091 6.294175 5.337159 2.882223 0.000000 2.802681 2.649796 3.177018 2.130968 4.194809 5.385640 5.132230 2.798516 1.107601 2.154750 4.584383 5.336221 6.296903 5.926266 4.908640 2.881181 1.762440 0.000000 6.050717 0.995422 2.418959 4.387058 6.814197 8.108043 8.111775 5.665564 3.271283 1.966844 6.729912 8.168430 8.759470 8.764772 8.177152 4.393591 3.566587 3.567925 0.000000 C6H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:6,7,9,5,10,8,4,2,3,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:19O1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;s5;s5s6;s1s4s5;s4;s2s3s9;s5;s6;s6;s7;s7;s4;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.9645065 0.5358736 0.4923170 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= 3081 NPrTT= 15813 LenC2= 2861 LenP2D= 10179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.74D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -513.557514602838 -513.386205603177 0.171308999661 -513.738452888684 -0.352247285507 -513.786418740017 -0.047965851333 -513.819026726096 -0.032607986079 -513.826101427975 -0.007074701879 -513.826703908059 -0.000602480084 -513.826773733619 -0.000069825559 -513.826776962532 -0.000003228914 -513.826855016557 -0.000078054025 -513.826854925021 0.000000091536 -513.826855095290 -0.000000170269 -513.826855113042 -0.000000017751 -513.826855121933 -0.000000008892 -513.826855122275 -0.000000000341 -513.826855122278 -0.000000000003 -513.826855122285 -0.000000000007 -513.826855122285 0.000000000000 -513.826855122 18 5.115040199742e+02 -2.218656565222e+03 6.853406175731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25676947. IVT= 62208 IEndB= 62208 NGot= 4160749568 MDV= 4136036630 LenX= 4136036630 LenY= 4136022265 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25668615. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.07D-15 1.67D-09 XBig12= 1.17D+02 5.54D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.07D-15 1.67D-09 XBig12= 8.75D+01 2.56D+00. 57 vectors produced by pass 2 Test12= 5.07D-15 1.67D-09 XBig12= 1.19D-01 5.08D-02. 57 vectors produced by pass 3 Test12= 5.07D-15 1.67D-09 XBig12= 1.32D-04 1.75D-03. 37 vectors produced by pass 4 Test12= 5.07D-15 1.67D-09 XBig12= 9.02D-09 1.26D-05. 7 vectors produced by pass 5 Test12= 5.07D-15 1.67D-09 XBig12= 7.77D-13 1.28D-07. 1 vectors produced by pass 6 Test12= 5.07D-15 1.67D-09 XBig12= 1.97D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 273 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.762 1.044 76.255 0.002 0.009 54.347 151.279 -4.038 163.967 0.004 0.064 84.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT313.300S 2017-05-12T23:53:29.000+02:00 -18.83500 -18.79323 -18.72828 -14.03176 -10.06410 -10.00094 -9.96458 -9.92154 -9.90679 -9.90666 -1.04321 -0.96421 -0.94372 -0.85047 -0.78687 -0.70548 -0.60941 -0.56042 -0.54032 -0.53825 -0.47602 -0.45478 -0.45249 -0.45064 -0.42262 -0.40991 -0.38718 -0.37375 -0.35491 -0.34591 -0.33055 -0.32038 -0.30046 -0.27049 -0.26253 -0.25477 -0.22105 -0.20327 -0.07286 -0.02431 0.01762 0.05747 0.09029 0.09105 0.09836 0.11182 0.11243 0.11703 0.14649 0.15091 0.17176 0.18640 0.20352 0.21445 0.22362 0.23879 0.23986 0.25431 0.26489 0.27672 0.28131 0.28836 0.29313 0.30489 0.34304 0.35730 0.35844 0.37294 0.39892 0.40715 0.41107 0.42554 0.43187 0.46459 0.49709 0.51394 0.51921 0.55467 0.57799 0.58527 0.60502 0.64363 0.68093 0.73288 0.76142 0.76925 0.79689 0.81664 0.84835 0.87026 0.88133 0.91517 0.91560 0.96021 0.97521 1.03755 1.05648 1.06378 1.11755 1.12360 1.16336 1.18476 1.23574 1.33271 1.42379 1.55726 1.65425 1.69749 22.34370 22.37479 22.53805 22.56617 22.60648 22.62864 31.48727 41.43150 41.49206 41.56514 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C H H H H H H H H H -0.289079 -0.397963 -0.245732 -0.402697 -0.347111 -0.469922 -0.469690 0.302894 -0.389466 0.171161 0.234338 0.265204 0.241252 0.241146 0.265001 0.338429 0.281035 0.280768 0.390432 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.289079 -0.007531 -0.245732 -0.064269 -0.112773 0.036535 0.036457 0.302894 0.172338 0.171161 0.00000 6.35238911e-01 -8.40280456e-01 2.00363085e-03 1.09762305e+02 1.04363372e+00 7.62552336e+01 2.06907018e-03 9.30670596e-03 5.43468604e+01 -12.3394 -5.4374 -0.0011 -0.0010 -0.0005 3.6666 26.4510 61.2070 69.9530 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 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 25.9581 61.1971 69.9280 95.2162 165.6705 221.4876 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