Gaussian 09 GINC-KIMIK2073 CBGUSER 000129916 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 205.0990031999999 0 1 AuxInfo=1/0/N:11,14,7,9,8,15,10,12,13,1,6,4,2,3,5/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:25FOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s11;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15868.inp" -scrdir="/scratch/" chk=000129916.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 000129916 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 14 14 10 12 23 13 24 15 25 13 8 21 22 8 9 16 17 13 18 10 11 12 14 19 15 15 20 1.341 1.3622 0.973 1.3584 0.9809 1.3621 0.973 1.2246 1.4611 1.0196 1.0199 1.5366 1.5115 1.0985 1.0992 1.5191 1.0961 1.385 1.385 1.395 1.3947 1.0861 1.3949 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 12 13 15 8 8 21 8 8 8 9 9 16 6 6 6 7 7 13 7 7 10 1 1 9 9 9 14 2 2 10 3 3 5 11 11 15 4 4 12 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 24 25 21 22 22 9 16 17 16 17 17 7 13 18 13 18 18 10 11 11 9 12 12 14 19 19 10 15 15 5 8 8 15 20 20 12 14 14 108.4595 111.8749 108.3272 109.5551 109.8563 105.7674 112.8681 110.8188 110.2964 109.5664 107.732 105.2354 109.7696 106.6195 107.5027 112.0955 111.8627 108.7537 119.4292 119.1261 121.4446 120.851 119.8757 119.2733 119.277 121.2728 119.4499 119.5321 120.468 119.9999 122.772 112.3603 124.8474 120.0083 119.6357 120.3559 120.5465 119.4567 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 23 23 24 24 25 25 21 21 21 22 22 22 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 6 6 7 7 18 18 7 7 11 11 7 7 10 10 1 1 9 9 9 9 19 19 2 2 10 10 11 11 20 20 2 2 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 12 12 13 13 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 10 15 5 8 12 14 7 13 18 7 13 18 6 13 18 6 13 18 6 13 18 10 11 10 11 10 11 3 5 3 5 3 5 1 12 1 12 14 19 14 19 2 15 2 15 15 20 15 20 4 14 4 14 4 12 4 12 0.0302 -179.9739 -0.732 -179.1635 0.0298 179.991 61.165 -177.2059 -60.723 -54.6119 67.0172 -176.4999 -159.7786 81.9315 -40.5321 76.9075 -41.3824 -163.846 -39.2206 -157.5105 80.0259 -90.0018 89.9832 34.0039 -146.0112 147.9858 -32.0293 146.5673 -31.8257 -93.2912 88.3158 30.9217 -147.4713 -0.0356 179.9892 179.9798 0.0047 -179.9841 -0.1633 0.0005 179.8213 0.0156 -179.9803 179.991 -0.0049 -0.0054 179.9669 -179.8296 0.1427 -0.0347 -179.9958 179.9611 0.0 -179.9563 0.0052 0.0716 -179.9669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5616 LenP2D= 19228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00368 0.00532 0.00647 0.01442 0.01617 0.02158 0.02160 0.02164 0.02165 0.02188 0.02193 0.02196 0.02221 0.02254 0.02272 0.02395 0.03747 0.04312 0.04830 0.05459 0.05557 0.06556 0.09365 0.13176 0.15251 0.15956 0.15994 0.16013 0.16136 0.16340 0.16964 0.18239 0.18881 0.21520 0.22949 0.23944 0.24526 0.24748 0.25050 0.25115 0.25190 0.25634 0.25966 0.27893 0.30912 0.32238 0.33808 0.33882 0.34349 0.35213 0.35254 0.37380 0.41694 0.43326 0.43425 0.43941 0.44416 0.46725 0.47780 0.48415 0.49633 0.51428 0.52452 0.52740 0.52844 0.53548 0.57702 0.94453 RFO step: Lambda=-2.83688560D-07. 1 2 3 0.00157202 0.00000277 0.00000000 0.00000308 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.69543 2.65859 1.86984 2.63340 1.88259 2.63910 1.87713 2.36494 2.76029 1.92853 1.93363 3.00540 2.86214 2.08826 2.09087 2.88243 2.08846 2.65706 2.68485 2.65043 2.66879 2.07058 2.67792 2.66410 2.06582 1.93486 1.90755 1.90789 2.02617 2.00065 2.01215 2.01195 1.88195 1.83682 1.94713 1.90294 1.87554 1.98064 1.87064 1.93333 1.91114 1.87632 1.89015 2.13242 2.13086 2.01979 2.10279 2.01729 2.16310 2.13294 2.07076 2.07947 2.17323 2.03497 2.07498 2.14094 1.95727 2.18475 2.09323 2.11972 2.07022 2.09833 2.10254 2.08230 -0.02530 3.11985 -0.03596 3.08410 0.00084 3.13802 0.93040 3.04251 -1.18203 -1.48503 0.62708 2.68572 -2.95165 1.24235 -0.80748 1.14350 -0.94568 -2.99551 -0.85447 -2.94366 1.28969 -1.64697 1.47787 0.50696 -2.65138 2.57566 -0.58268 2.61652 -0.54725 -1.51118 1.60823 0.52995 -2.63382 -0.01288 3.12984 -3.13872 0.00399 -3.12363 0.02434 0.00223 -3.13299 -0.00325 3.13472 3.13727 -0.00795 -0.00430 -3.14025 3.13089 -0.00507 -0.00215 -3.13938 -3.14040 0.00556 -3.13695 0.00027 -0.00084 3.13638 0.00018 -0.00006 -0.00001 0.00000 0.00000 -0.00009 -0.00004 -0.00017 0.00011 0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -0.00006 -0.00008 0.00001 -0.00001 0.00001 -0.00005 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00008 0.00004 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00006 0.00006 0.00000 -0.00002 0.00005 -0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00005 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00022 0.00002 0.00020 0.00004 0.00011 0.00010 0.00004 0.00028 0.00013 0.00011 -0.00030 -0.00007 -0.00001 0.00005 -0.00005 -0.00001 0.00009 0.00000 -0.00008 -0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00005 -0.00021 -0.00016 -0.00053 -0.00056 -0.00047 -0.00021 -0.00007 0.00015 0.00000 0.00008 0.00008 0.00001 -0.00017 -0.00001 -0.00002 0.00019 -0.00001 -0.00014 0.00017 -0.00003 -0.00004 0.00009 -0.00004 0.00009 -0.00012 0.00003 0.00020 -0.00025 0.00005 -0.00005 0.00001 0.00005 -0.00007 0.00013 -0.00005 -0.00008 0.00006 0.00001 0.00007 0.00012 0.00019 0.00035 -0.00004 0.00002 -0.00194 -0.00207 -0.00219 0.00022 0.00009 -0.00003 -0.00051 -0.00029 -0.00037 -0.00029 -0.00007 -0.00016 -0.00042 -0.00020 -0.00029 -0.00005 -0.00027 -0.00031 -0.00053 -0.00016 -0.00038 -0.00077 -0.00060 -0.00087 -0.00071 -0.00066 -0.00049 0.00020 -0.00007 0.00041 0.00014 0.00002 0.00006 -0.00019 -0.00015 -0.00023 -0.00028 0.00003 -0.00002 0.00013 0.00005 0.00008 0.00000 -0.00003 -0.00010 0.00001 -0.00006 -0.00006 0.00000 0.00002 0.00008 0.00005 -0.00008 -0.00003 -0.00006 0.00000 -0.00015 -0.00007 -0.00017 0.00048 0.00008 0.00013 -0.00012 0.00011 -0.00002 -0.00011 0.00006 -0.00011 -0.00003 -0.00016 -0.00013 0.00002 -0.00003 0.00000 -0.00008 -0.00001 0.00007 0.00011 0.00024 -0.00068 -0.00069 -0.00102 -0.00016 0.00046 0.00014 -0.00005 -0.00032 -0.00006 -0.00001 0.00009 -0.00036 0.00021 0.00012 -0.00005 0.00007 -0.00022 0.00015 -0.00004 0.00011 -0.00007 -0.00014 0.00013 0.00001 -0.00021 0.00020 0.00001 -0.00012 0.00015 -0.00003 0.00006 -0.00019 0.00014 -0.00007 0.00008 -0.00001 0.00038 0.00030 -0.00025 -0.00014 0.00016 0.00003 -0.00374 -0.00342 -0.00363 -0.00032 0.00001 -0.00020 -0.00042 -0.00067 -0.00080 -0.00061 -0.00086 -0.00098 -0.00081 -0.00106 -0.00119 -0.00040 -0.00017 0.00005 0.00028 -0.00025 -0.00002 0.00001 0.00013 0.00018 0.00030 0.00042 0.00054 -0.00061 -0.00016 -0.00083 -0.00037 0.00029 0.00013 0.00051 0.00035 0.00040 0.00049 -0.00004 0.00005 -0.00033 -0.00023 -0.00017 -0.00007 0.00010 0.00023 0.00003 0.00016 0.00011 -0.00002 0.00001 -0.00012 0.00002 0.00013 0.00000 0.00014 0.00004 -0.00004 0.00003 -0.00012 0.00077 0.00021 0.00024 -0.00042 0.00004 -0.00003 -0.00006 0.00001 -0.00012 0.00006 -0.00016 -0.00022 -0.00002 0.00000 0.00003 -0.00006 -0.00002 0.00003 -0.00010 0.00008 -0.00122 -0.00126 -0.00151 -0.00037 0.00039 0.00029 -0.00005 -0.00023 0.00002 0.00000 -0.00008 -0.00037 0.00020 0.00032 -0.00006 -0.00008 -0.00005 0.00012 -0.00008 0.00020 -0.00012 -0.00005 0.00001 0.00004 0.00000 -0.00005 0.00006 -0.00018 0.00016 0.00002 -0.00002 -0.00007 0.00008 -0.00015 0.00014 0.00000 0.00045 0.00041 -0.00006 0.00021 0.00012 0.00005 -0.00567 -0.00548 -0.00581 -0.00010 0.00009 -0.00023 -0.00092 -0.00096 -0.00117 -0.00090 -0.00094 -0.00114 -0.00123 -0.00127 -0.00147 -0.00045 -0.00044 -0.00026 -0.00025 -0.00041 -0.00040 -0.00076 -0.00048 -0.00069 -0.00041 -0.00024 0.00004 -0.00041 -0.00023 -0.00042 -0.00024 0.00031 0.00020 0.00032 0.00020 0.00017 0.00021 0.00000 0.00003 -0.00020 -0.00018 -0.00009 -0.00007 0.00007 0.00014 0.00003 0.00010 0.00005 -0.00002 0.00003 -0.00004 2.69545 2.65872 1.86984 2.63354 1.88263 2.63906 1.87716 2.36482 2.76106 1.92874 1.93387 3.00498 2.86217 2.08823 2.09082 2.88244 2.08834 2.65712 2.68469 2.65021 2.66877 2.07058 2.67795 2.66404 2.06580 1.93489 1.90745 1.90797 2.02495 1.99939 2.01064 2.01158 1.88234 1.83711 1.94708 1.90271 1.87556 1.98064 1.87056 1.93296 1.91133 1.87664 1.89009 2.13234 2.13081 2.01992 2.10271 2.01749 2.16299 2.13288 2.07077 2.07951 2.17323 2.03492 2.07503 2.14077 1.95743 2.18477 2.09322 2.11965 2.07030 2.09818 2.10269 2.08230 -0.02485 3.12026 -0.03602 3.08431 0.00096 3.13807 0.92473 3.03703 -1.18785 -1.48512 0.62718 2.68549 -2.95257 1.24139 -0.80865 1.14261 -0.94662 -2.99666 -0.85570 -2.94493 1.28822 -1.64742 1.47743 0.50671 -2.65162 2.57525 -0.58308 2.61576 -0.54773 -1.51187 1.60782 0.52971 -2.63378 -0.01329 3.12961 -3.13914 0.00376 -3.12332 0.02453 0.00254 -3.13279 -0.00308 3.13492 3.13727 -0.00792 -0.00450 -3.14044 3.13080 -0.00514 -0.00208 -3.13924 -3.14036 0.00566 -3.13690 0.00025 -0.00081 3.13634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000036 0.009233 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.650653e-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 R24 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 14 14 10 12 23 13 24 15 25 13 8 21 22 8 9 16 17 13 18 10 11 12 14 19 15 15 20 1.4264 1.4069 0.9895 1.3935 0.9962 1.3966 0.9933 1.2515 1.4607 1.0205 1.0232 1.5904 1.5146 1.1051 1.1064 1.5253 1.1052 1.4061 1.4208 1.4025 1.4123 1.0957 1.4171 1.4098 1.0932 -DE/DX = 0.0002|-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 = -0.0002|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 12 13 15 8 8 21 8 8 8 9 9 16 6 6 6 7 7 13 7 7 10 1 1 9 9 9 14 2 2 10 3 3 5 11 11 15 4 4 12 2 3 4 6 6 6 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 23 23 24 24 25 25 21 21 21 22 22 22 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 6 6 7 7 18 18 7 7 11 11 7 7 10 10 1 1 9 9 9 9 19 19 2 2 10 10 11 11 20 2 2 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 12 12 13 13 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 10 15 5 8 12 14 7 13 18 7 13 18 6 13 18 6 13 18 6 13 18 10 11 10 11 10 11 3 5 3 5 3 5 1 12 1 12 14 19 14 19 2 15 2 15 15 20 15 20 4 14 4 14 4 12 4 -1.4495 178.754 -2.0602 176.706 0.0481 179.7952 53.308 174.3229 -67.7255 -85.0858 35.9291 153.8807 -169.117 71.1815 -46.2651 65.5179 -54.1837 -171.6303 -48.9578 -168.6593 73.8941 -94.3646 84.6758 29.0468 -151.9127 147.5747 -33.3849 149.9156 -31.3552 -86.5845 92.1447 30.364 -150.9067 -0.7378 179.3265 -179.8354 0.2289 -178.971 1.3943 0.1275 -179.5072 -0.1862 179.6059 179.7524 -0.4555 -0.2464 -179.9233 179.3866 -0.2903 -0.123 -179.8731 -179.9314 0.3185 -179.7341 0.0153 -0.0481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.0990031999999 AuxInfo=1/0/N:11,14,7,9,8,15,10,12,13,1,6,4,2,3,5/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:25FOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s11;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734466 0.000000 3.047891 4.753783 0.000000 4.762054 2.777862 6.110046 0.000000 3.622623 6.122615 2.268459 7.767384 0.000000 4.718651 6.999681 3.534899 7.756431 2.744361 0.000000 2.820173 4.884000 3.262372 5.643183 3.282536 2.452516 0.000000 3.484331 5.595010 2.392309 6.398911 2.435804 1.461140 1.536588 0.000000 2.370941 3.640801 3.394865 4.131731 4.216072 3.778744 1.511471 2.539832 0.000000 1.341002 2.382153 3.294360 3.663916 4.312359 4.700340 2.501983 3.352453 1.384996 0.000000 3.640761 4.151959 4.345326 3.655212 5.396862 4.444178 2.498098 3.348247 1.384972 2.416131 0.000000 2.368091 1.362160 4.197864 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2.544694 1.525318 3.196024 3.510583 4.246588 4.681235 0.000000 4.209548 3.698387 4.760547 2.436060 6.368195 6.010997 3.874230 4.706953 2.480313 2.784735 1.412262 2.439560 5.263437 0.000000 3.700487 2.402598 4.785755 1.396550 6.429320 6.651874 4.387547 5.256583 2.873069 2.428088 2.443143 1.417095 5.450706 1.409782 0.000000 2.592470 5.090773 3.584000 6.275718 3.100827 2.835008 1.105062 2.196960 2.178378 2.731364 3.441805 4.117111 2.710532 4.629268 4.903908 0.000000 3.915340 5.841823 4.182511 6.241533 4.207698 2.669107 1.106442 2.163045 2.147328 3.390873 2.712548 4.584350 3.454126 4.099644 4.869133 1.783008 0.000000 4.302893 6.005329 2.485572 6.322173 3.278455 2.121320 2.192742 1.105167 2.755575 3.776234 3.139975 4.811899 2.146269 4.317160 5.035358 3.086148 2.554734 0.000000 4.618341 5.309140 4.547358 4.601327 5.700247 4.465567 2.769507 3.470613 2.170646 3.391177 1.095703 3.903809 4.573393 2.168478 3.430122 3.767351 2.519255 3.006073 0.000000 5.302288 4.559712 5.627064 2.652683 7.321995 6.742714 4.758552 5.506065 3.473344 3.877855 2.191031 3.423551 6.168820 1.093184 2.158402 5.587290 4.818574 4.969007 2.516404 0.000000 5.472420 7.760194 4.453586 8.317125 3.770138 1.020533 2.799667 2.118085 4.176295 5.297152 4.750286 6.581625 3.345391 6.144053 6.944921 3.162334 2.488644 2.546867 4.341472 6.777837 0.000000 4.906603 7.485561 3.855194 8.576291 2.381272 1.023231 3.019102 2.103882 4.423160 5.166813 5.388920 6.525575 2.501630 6.708389 7.202646 2.925799 3.268134 2.975394 5.307372 7.520663 1.726442 0.000000 2.356181 0.989477 4.700171 3.734624 5.677069 7.087211 5.006703 5.796375 3.965914 2.564510 4.687210 1.987383 5.257389 4.421966 3.245408 4.858627 5.890851 6.092290 5.770152 5.368522 7.676818 7.200085 0.000000 3.438309 4.885593 0.996222 6.276584 2.401140 4.318185 4.023643 3.288121 3.990015 3.724655 4.888325 4.432064 1.962608 5.457574 5.263124 4.197241 5.047330 3.457499 5.473466 6.348671 5.250442 4.397900 4.624384 0.000000 4.738850 2.220091 6.080837 0.993333 7.780786 8.434674 6.181342 7.007927 4.691308 3.849031 4.406325 2.455295 6.928300 3.253706 1.963341 6.534699 6.752201 6.825043 5.372968 3.616374 8.813243 8.896922 3.192434 6.300148 0.000000 1.1291423 0.3623699 0.3140641 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= 165 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5604 LenP2D= 19059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.82D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -803.157881643869 -803.119825280914 0.038056362955 -803.384981579162 -0.265156298248 -803.276241895349 0.108739683813 -803.459372288745 -0.183130393396 -803.475211857136 -0.015839568391 -803.476452170657 -0.001240313521 -803.476546499074 -0.000094328417 -803.476555568814 -0.000009069741 -803.476507130714 0.000048438100 -803.476507089058 0.000000041656 -803.476507368797 -0.000000279739 -803.476507417735 -0.000000048938 -803.476507447571 -0.000000029836 -803.476507449631 -0.000000002060 -803.476507449664 -0.000000000034 -803.476507449688 -0.000000000024 -803.476507450 17 8.010357180064e+02 -3.949608428144e+03 1.313103514785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.12592690e-01 -2.56142361e-02 3.64465350e-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 25 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.025886208 -0.046468321 0.018567345 0.028996021 -0.020989605 -0.005359287 0.022781796 0.002498179 -0.019658905 0.022248970 0.005839253 -0.008333433 -0.027009410 -0.019637360 0.020842683 -0.012500534 0.008382757 0.001302145 0.020377491 -0.004981356 0.005426582 -0.009893717 0.003866139 -0.000713097 -0.036136171 0.001196650 0.016359840 0.032920351 0.052471311 -0.021605605 0.012918356 0.005743673 -0.006091131 -0.022165915 0.005421923 0.005898806 0.008253592 0.020850433 -0.002823022 0.003952067 0.012312218 -0.004390955 -0.007860544 0.010393304 0.000554879 -0.006205345 -0.004438206 0.002222476 -0.003886926 0.005394834 -0.003272000 0.006283043 0.000086215 -0.002125810 -0.003867683 0.004127235 0.001214907 0.006194610 0.000708494 -0.002042382 0.000018121 0.011496157 -0.005236139 -0.010142889 -0.009996270 0.004712222 -0.005483003 -0.015721735 0.004866528 -0.003919747 -0.011558499 -0.000352761 0.010013675 -0.016997424 0.000036114 0.052471311 0.015212319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.501520108533 -803.501598082053 -0.000077973519 -803.501593338494 0.000004743558 -803.501599039401 -0.000005700907 -803.501506639321 0.000092400080 -803.501506662845 -0.000000023524 -803.501506831677 -0.000000168832 -803.501506890808 -0.000000059131 -803.501506919732 -0.000000028924 -803.501506920417 -0.000000000685 -803.501506920477 -0.000000000060 -803.501506920480 -0.000000000002 -803.501506920 12 7.998940954573e+02 -3.914668789418e+03 1.296536279845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.294585 -18.820024 -18.818620 -18.798478 -18.773346 -13.981135 -10.042583 -9.996882 -9.984932 -9.979926 -9.958461 -9.930673 -9.919574 -9.918881 -9.915404 -1.118590 -1.024793 -1.000471 -0.972674 -0.944299 -0.820304 -0.797358 -0.722051 -0.691595 -0.670520 -0.623701 -0.590894 -0.564760 -0.538280 -0.521236 -0.513904 -0.484828 -0.466471 -0.441446 -0.433699 -0.425032 -0.417814 -0.411580 -0.393829 -0.386328 -0.374418 -0.371926 -0.370254 -0.354999 -0.348281 -0.340627 -0.326880 -0.324234 -0.323086 -0.314249 -0.289875 -0.280186 -0.241700 -0.221187 -0.201433 -0.183190 -0.058429 -0.041003 -0.036834 -0.014484 0.032605 0.045990 0.065053 0.069495 0.091128 0.107978 0.114895 0.117259 0.127706 0.132525 0.143413 0.158681 0.165477 0.176046 0.183121 0.189056 0.198675 0.203515 0.221738 0.243998 0.260454 0.262308 0.263628 0.289834 0.303494 0.319592 0.327540 0.337730 0.340905 0.344903 0.352479 0.367033 0.375865 0.387196 0.387956 0.394392 0.401876 0.409230 0.416564 0.444483 0.447456 0.475161 0.481249 0.490810 0.502830 0.510160 0.519915 0.540909 0.542313 0.576769 0.578283 0.594786 0.599461 0.610092 0.653655 0.664283 0.685771 0.692883 0.728516 0.740116 0.750625 0.771955 0.801346 0.808650 0.824786 0.846561 0.853897 0.872040 0.882475 0.905025 0.924607 0.942584 0.970102 0.970649 0.981259 1.002686 1.020661 1.034765 1.050629 1.062871 1.081760 1.103592 1.118093 1.148706 1.157098 1.189826 1.239866 1.311688 1.406751 1.464374 1.635684 1.699814 1.723458 1.736747 1.951193 22.243914 22.398803 22.543479 22.550287 22.588861 22.634076 22.654165 22.676651 22.768906 31.477755 41.460480 41.493723 41.515368 41.532698 52.982909 37.168038 29.117381 29.115763 29.116955 29.117071 22.048997 15.957009 15.955193 15.954259 15.955804 15.959065 15.954693 15.956341 15.955246 15.954746 3.665658 2.511686 2.532844 2.673788 2.844109 1.760691 1.655557 1.663260 1.852431 1.795257 1.708856 1.762418 1.808377 1.795929 1.891214 1.665674 1.319080 2.262475 1.606876 1.541379 1.816106 1.859152 1.788986 1.625093 1.636184 1.696839 2.146783 2.232063 1.897813 1.929792 2.071808 2.046565 1.731048 2.019023 2.164360 1.780075 2.247740 2.397555 1.708937 1.839120 1.707884 2.300930 1.680170 1.789394 2.212042 1.588819 2.044714 1.533178 1.677096 1.967941 1.420437 1.812884 1.240160 1.613600 2.067902 1.745152 1.580063 2.095443 1.742476 1.833508 1.706149 1.670791 1.645709 1.453888 1.554036 1.375871 1.469904 1.763106 1.526068 1.740967 1.553218 1.554775 1.935911 1.837503 2.072284 2.395767 1.607346 2.201253 2.038210 1.748600 1.896927 2.023825 2.006490 1.931183 1.751691 2.216537 2.331177 1.979801 2.958488 2.184991 1.995921 2.131947 1.853693 2.378684 2.825273 2.219449 2.691940 2.296904 2.829005 2.479130 2.392515 2.467246 2.299791 2.633570 2.475317 2.658475 2.676184 2.857900 2.655535 2.684996 3.001151 2.985544 2.783652 2.919512 3.029884 2.685518 2.997137 3.151869 2.962745 3.006443 2.873061 2.662875 2.964222 3.064945 2.773496 3.021284 2.904080 2.800896 2.934684 2.816300 2.876741 3.015823 3.130688 2.941243 3.211125 4.879507 5.011670 5.147558 5.089958 6.431018 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0.06434 -0.00170 -0.00181 -0.00700 0.00429 -0.00278 -0.00030 -0.00360 0.01066 0.00017 -0.00058 0.00046 0.00061 -0.03268 0.00023 0.00092 0.00011 -0.00047 -0.00001 0.00042 -0.00002 0.00004 0.00011 0.00072 -0.00023 -0.00068 0.00001 0.00016 0.00030 0.00017 0.00082 0.00189 0.00003 0.01513 -0.00347 -0.00009 -0.00217 -0.00957 0.01076 -0.00422 -0.01557 -0.01761 0.03601 -0.02901 0.01152 -0.02815 -0.09374 0.01918 0.00997 0.05056 0.00311 0.00753 -0.01605 -0.00303 -0.01671 0.03126 0.03091 0.01106 -0.00973 -0.03342 0.00842 -0.01299 -0.03149 -0.03812 -0.00594 -0.07818 0.00042 -0.00018 0.00119 -0.00078 0.00019 0.00264 -0.00309 0.00239 -0.00705 -0.23536 -0.20554 0.68336 -0.08866 -0.88280 -0.16752 -0.52144 0.28311 0.14679 -0.31044 0.57907 0.18419 0.46362 -0.43459 0.02573 0.50367 -0.17958 0.01033 0.05103 0.40831 0.06026 -0.06127 0.00569 0.04935 -0.29608 -0.00965 -0.00355 -0.06869 -0.35980 -0.11998 -0.21570 0.17988 0.19206 -0.22560 0.27255 -0.05327 0.36989 -0.03444 -0.10962 0.08042 -0.04951 -0.13448 0.05857 0.14021 0.10684 -0.29316 -0.12505 -0.17170 0.06170 -0.21943 -0.09965 0.01845 -0.07482 -0.02626 0.21372 0.05778 0.01327 0.13481 0.50740 0.32859 -0.35291 0.08174 0.01618 -0.25716 0.18624 0.13314 -0.07110 -1.54310 -0.56996 -0.10356 -0.32652 0.31721 -0.57579 -0.12051 -0.44028 0.05476 -0.25349 -0.02521 0.13039 -0.41297 -1.42181 -0.00559 0.29372 -0.13188 -0.19967 0.43561 -0.11303 0.15015 -0.00787 -0.22818 0.12088 0.02240 -0.34652 -0.05094 0.26062 -0.20470 -0.01269 -0.00033 -0.02744 -0.02338 0.02635 0.00367 0.01719 -0.03923 -0.01186 -0.00193 0.00125 0.00687 -0.00765 0.00049 -0.01277 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 1.13098 0.86133 1.02367 0.92244 1.33009 1.22799 1.35638 0.46541 0.41359 0.48597 1.13226 0.85953 0.94104 0.90306 1.18050 1.00120 1.28292 0.42508 0.25521 0.49218 1.13238 0.85933 0.95582 0.89177 1.19891 1.08086 1.16322 0.43321 0.29108 0.39988 1.13230 0.85945 0.94854 0.89967 1.06443 1.10903 1.28273 0.32340 0.30539 0.50203 1.13254 0.85915 0.97741 0.85101 1.06648 1.19222 1.11625 0.31203 0.34232 0.38456 1.15919 0.83130 0.82196 0.76335 0.97196 0.95677 1.17889 0.26479 0.15770 0.49305 1.17430 0.81409 0.72305 0.70498 0.84770 0.93677 0.88086 0.08647 0.26289 0.16580 1.17438 0.81411 0.73704 0.56730 0.82432 0.85838 0.90759 0.01458 0.11559 0.12927 1.17431 0.81401 0.74958 0.39069 0.89610 0.88669 0.82949 -0.09364 -0.22345 0.14373 1.17443 0.81382 0.76723 0.36791 0.85635 0.79972 0.85733 0.03884 0.05373 0.18980 1.17437 0.81408 0.74880 0.55111 0.89627 0.92007 0.80011 0.09273 0.16194 0.21073 1.17428 0.81402 0.75883 0.31842 0.90998 0.78268 0.89264 0.12009 0.02083 0.21204 1.17469 0.81389 0.81387 0.23657 0.76088 0.91313 0.74339 0.11766 0.12530 0.12343 1.17433 0.81413 0.74824 0.53353 0.91037 0.90273 0.82018 0.09704 0.11539 0.22995 1.17439 0.81399 0.77034 0.32276 0.77188 0.94346 0.83576 0.02793 -0.00839 0.17039 0.50970 0.24296 0.51170 0.27138 0.51325 0.22698 0.51495 0.24669 0.51045 0.23558 0.50148 0.22614 0.49119 0.20256 0.47183 0.13844 0.47238 0.14901 0.47315 0.14159 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 25 F O O O O N C C C C C C C C C H H H H H H H H H H -0.217849 -0.472970 -0.406461 -0.426961 -0.233978 -0.598957 -0.596913 -0.142547 0.432470 0.080847 -0.370215 -0.003819 0.177173 -0.345880 0.177478 0.247341 0.216922 0.259767 0.238355 0.253972 0.272381 0.306240 0.389735 0.378610 0.385261 0.00000 2.33028487e-01 7.96282418e-02 3.70203219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5923 0.2024 0.9410 1.1301 -99.6574 -73.0340 -87.3316 -10.5130 -1.3579 4.4291 -12.9831 13.6403 -0.6573 -10.5130 -1.3579 4.4291 27.4025 -16.3693 0.5688 9.6720 -3.6698 23.8979 -8.6729 -13.8401 -4.9034 -20.9099 -3351.1605 -731.9443 -353.3034 -88.2711 -48.6361 36.2215 6.3561 35.8334 16.1675 -634.6908 -576.6317 -180.9228 60.9309 6.3641 31.0529 0 -803.5015069 7.576E-9 6.766E-5 -9.6525955,10.1412502,-0.4886547,-7.8161826,-1.0095507,3.2928946 C01 [X(C9H10F1N1O4)] 0.2330285 0.0796282 0.3702032 @ -0.000100003 -0.000122439 0.000091493 -0.000055539 0.000031333 0.000024560 -0.000008218 -0.000016027 -0.000004766 -0.000091364 -0.000045391 0.000047115 0.000112582 0.000109298 -0.000073387 -0.000113809 0.000090188 -0.000175898 -0.000123291 0.000052501 0.000039081 0.000210768 -0.000079456 -0.000006947 0.000067120 -0.000035257 -0.000045730 0.000182034 0.000112109 -0.000113194 -0.000070820 0.000021827 0.000038071 -0.000000090 -0.000023929 -0.000002597 -0.000088914 -0.000086727 0.000070167 0.000031172 -0.000090063 0.000007650 0.000065542 0.000069582 -0.000051032 0.000021517 0.000021795 0.000001566 0.000032331 -0.000036263 -0.000015949 -0.000063101 -0.000005771 0.000035106 0.000011601 -0.000005566 0.000007120 -0.000024955 0.000014611 -0.000002142 0.000002811 -0.000022684 0.000088366 0.000007449 -0.000005077 0.000064999 0.000000650 0.000013660 -0.000015025 -0.000006420 -0.000001844 0.000008574 0.000000947 0.000039590 -0.000017199 205.0990031999999 AuxInfo=1/0/N:11,14,7,9,8,15,10,12,13,1,6,4,2,3,5/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:25FOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s11;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000129916 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.0990031999999 0 1 AuxInfo=1/0/N:11,14,7,9,8,15,10,12,13,1,6,4,2,3,5/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:25FOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s11;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16478.inp" -scrdir="/scratch/" chk=000129916-Freq.chk nprocshared=4 mem=3GB #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 000129916 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000075 0.030288 0.010952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.620517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.7369063664 170 400 170 56 56 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 25 25 25 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 0 205.0990031999999 AuxInfo=1/0/N:11,14,7,9,8,15,10,12,13,1,6,4,2,3,5/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:25FOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s11;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.818547 0.000000 3.270342 4.829620 0.000000 4.832865 2.750433 5.911392 0.000000 3.646814 6.112733 2.321803 7.680576 0.000000 4.874102 7.238850 3.590420 8.020612 2.779582 0.000000 2.936709 5.043042 3.216657 5.784086 3.334877 2.552304 0.000000 3.731118 5.871714 2.422991 6.609916 2.468245 1.460684 1.590389 0.000000 2.458891 3.783855 3.227729 4.269614 4.156868 3.901499 1.514579 2.623034 0.000000 1.426362 2.486489 3.264222 3.708754 4.276886 4.846876 2.557191 3.521801 1.406058 0.000000 3.719947 4.213791 4.054832 3.722934 5.350068 4.669364 2.568814 3.448042 1.420761 2.393698 0.000000 2.393605 1.406863 4.102342 2.439473 5.480640 6.151159 3.867116 4.763666 2.479120 1.402545 2.808176 0.000000 3.289283 5.505085 1.393535 6.719737 1.251474 2.403407 2.544693 1.525317 3.196024 3.510583 4.246588 4.681235 0.000000 4.209547 3.698386 4.760547 2.436059 6.368195 6.010997 3.874230 4.706953 2.480313 2.784735 1.412263 2.439560 5.263436 0.000000 3.700487 2.402598 4.785755 1.396550 6.429320 6.651874 4.387548 5.256583 2.873070 2.428087 2.443144 1.417095 5.450706 1.409782 0.000000 2.592469 5.090773 3.583999 6.275718 3.100827 2.835008 1.105063 2.196960 2.178378 2.731364 3.441805 4.117111 2.710532 4.629268 4.903908 0.000000 3.915340 5.841823 4.182511 6.241533 4.207697 2.669106 1.106442 2.163045 2.147329 3.390874 2.712548 4.584350 3.454126 4.099644 4.869133 1.783008 0.000000 4.302892 6.005329 2.485572 6.322172 3.278456 2.121320 2.192741 1.105168 2.755575 3.776234 3.139974 4.811899 2.146269 4.317159 5.035358 3.086149 2.554734 0.000000 4.618341 5.309140 4.547358 4.601326 5.700247 4.465568 2.769507 3.470614 2.170647 3.391177 1.095702 3.903809 4.573393 2.168478 3.430122 3.767351 2.519255 3.006073 0.000000 5.302288 4.559712 5.627064 2.652682 7.321995 6.742714 4.758552 5.506065 3.473344 3.877855 2.191032 3.423551 6.168821 1.093184 2.158403 5.587290 4.818575 4.969007 2.516405 0.000000 5.472420 7.760194 4.453586 8.317124 3.770138 1.020533 2.799666 2.118085 4.176295 5.297152 4.750285 6.581625 3.345391 6.144053 6.944921 3.162335 2.488644 2.546868 4.341472 6.777837 0.000000 4.906603 7.485561 3.855194 8.576291 2.381272 1.023231 3.019102 2.103882 4.423160 5.166814 5.388920 6.525575 2.501630 6.708389 7.202646 2.925799 3.268134 2.975395 5.307372 7.520664 1.726443 0.000000 2.356182 0.989477 4.700172 3.734624 5.677069 7.087211 5.006703 5.796376 3.965915 2.564510 4.687211 1.987382 5.257390 4.421966 3.245408 4.858627 5.890851 6.092290 5.770152 5.368522 7.676819 7.200085 0.000000 3.438309 4.885593 0.996223 6.276584 2.401140 4.318186 4.023643 3.288122 3.990015 3.724656 4.888325 4.432064 1.962608 5.457574 5.263124 4.197241 5.047330 3.457499 5.473467 6.348672 5.250443 4.397900 4.624384 0.000000 4.738850 2.220090 6.080838 0.993334 7.780786 8.434674 6.181342 7.007927 4.691308 3.849031 4.406326 2.455294 6.928300 3.253706 1.963341 6.534699 6.752201 6.825043 5.372968 3.616374 8.813243 8.896922 3.192434 6.300148 0.000000 C9H10FNO4 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 0 205.0990031999999 AuxInfo=1/0/N:11,14,7,9,8,15,10,12,13,1,6,4,2,3,5/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:25FOOOO1NCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6s7;s7;s1s9;s9;s2s10;s3s5s8;s11;s4s12s14;s7;s7;s8;s11;s14;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1291423 0.3623699 0.3140641 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= 6105 NPrTT= 31720 LenC2= 5604 LenP2D= 19059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.82D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -803.202045584613 -803.141822528451 0.060223056162 -803.406793873054 -0.264971344603 -803.264355928133 0.142437944921 -803.471245131553 -0.206889203420 -803.500002271481 -0.028757139928 -803.501370019872 -0.001367748391 -803.501471370315 -0.000101350443 -803.501481141489 -0.000009771174 -803.501517182964 -0.000036041475 -803.501516467537 0.000000715427 -803.501517472848 -0.000001005311 -803.501517516323 -0.000000043475 -803.501517538352 -0.000000022029 -803.501517543831 -0.000000005479 -803.501517544012 -0.000000000181 -803.501517544000 0.000000000012 -803.501517543984 0.000000000016 -803.501517544 18 7.998941531466e+02 -3.914668938006e+03 1.296536360949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147940. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 3.11D+02 8.22D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 9.76D+01 2.24D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 3.52D-01 7.21D-02. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 3.36D-04 2.15D-03. 58 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 6.08D-08 2.35D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 5.14D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 1.32D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 368 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.773 5.291 123.256 -19.585 4.653 73.880 288.380 5.785 248.645 -58.507 25.822 127.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1110.800S Wed Jul 5 00:39:59 2017 -24.29458 -18.82002 -18.81861 -18.79847 -18.77334 -13.98113 -10.04258 -9.99688 -9.98493 -9.97993 -9.95846 -9.93068 -9.91958 -9.91888 -9.91541 -1.11859 -1.02479 -1.00047 -0.97267 -0.94430 -0.82030 -0.79736 -0.72205 -0.69160 -0.67052 -0.62370 -0.59089 -0.56476 -0.53828 -0.52124 -0.51390 -0.48483 -0.46647 -0.44144 -0.43370 -0.42503 -0.41781 -0.41158 -0.39383 -0.38633 -0.37442 -0.37193 -0.37025 -0.35500 -0.34828 -0.34063 -0.32688 -0.32423 -0.32308 -0.31425 -0.28987 -0.28018 -0.24170 -0.22119 -0.20143 -0.18319 -0.05843 -0.04101 -0.03683 -0.01449 0.03261 0.04599 0.06506 0.06950 0.09113 0.10798 0.11490 0.11727 0.12771 0.13253 0.14342 0.15868 0.16548 0.17604 0.18312 0.18906 0.19868 0.20353 0.22174 0.24402 0.26048 0.26234 0.26362 0.28983 0.30350 0.31960 0.32756 0.33773 0.34090 0.34491 0.35249 0.36705 0.37588 0.38719 0.38794 0.39439 0.40189 0.40923 0.41658 0.44451 0.44746 0.47516 0.48125 0.49081 0.50285 0.51016 0.51992 0.54090 0.54233 0.57678 0.57830 0.59478 0.59946 0.61010 0.65366 0.66427 0.68578 0.69289 0.72852 0.74012 0.75065 0.77194 0.80135 0.80865 0.82479 0.84657 0.85391 0.87204 0.88247 0.90502 0.92462 0.94259 0.97010 0.97065 0.98126 1.00269 1.02066 1.03477 1.05063 1.06288 1.08176 1.10364 1.11808 1.14871 1.15710 1.18984 1.23987 1.31168 1.40675 1.46439 1.63570 1.69981 1.72345 1.73676 1.95119 22.24391 22.39881 22.54348 22.55029 22.58886 22.63407 22.65416 22.67665 22.76890 31.47775 41.46049 41.49372 41.51537 41.53270 52.98291 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 25 F O O O O N C C C C C C C C C H H H H H H H H H H -0.217855 -0.472956 -0.406461 -0.426934 -0.234009 -0.599016 -0.596913 -0.142452 0.432536 0.080790 -0.370250 -0.003769 0.177236 -0.346000 0.177489 0.247342 0.216927 0.259729 0.238350 0.254013 0.272381 0.306247 0.389728 0.378596 0.385254 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F O O O O N C C C C C C C C C -0.217855 -0.083229 -0.027865 -0.041680 -0.234009 -0.020388 -0.132645 0.117277 0.432536 0.080790 -0.131900 -0.003769 0.177236 -0.091987 0.177489 0.00000 -2.18801874e-01 7.97559060e-02 -3.78806316e-01 1.59773277e+02 5.29054887e+00 1.23255514e+02 -1.95849406e+01 4.65306858e+00 7.38801416e+01 -5.5669 -0.0008 -0.0006 -0.0003 6.2201 8.2529 30.5924 44.8303 57.4597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5499 44.8234 57.4535 74.8628 134.8987 155.7262 208.6066 241.0567 258.0227 269.7552 283.0200 292.4699 300.3888 307.4470 355.4708 371.9631 445.5849 468.6306 478.1217 496.9241 515.0774 527.1007 564.1344 586.9661 600.7243 619.2575 654.2809 700.2467 722.0534 756.6425 769.9537 809.5760 914.3295 924.4610 930.0296 953.6292 1010.2511 1057.5901 1112.1054 1130.0617 1139.7029 1160.4596 1181.9677 1187.4455 1225.5184 1260.7104 1269.8559 1286.5950 1315.0998 1358.3520 1399.6395 1412.8829 1453.0499 1463.0438 1512.5083 1605.4324 1607.3239 1643.5926 1668.9082 2998.2195 3024.3194 3066.9397 3138.1462 3179.1572 3489.0401 3506.9368 3531.6706 3589.9743 3630.4530 6.8514 8.2100 7.4329 5.8332 6.8777 10.2053 5.0161 1.6311 5.4216 4.4941 5.2798 2.9332 2.8402 2.4661 1.1793 4.1672 5.3430 1.1173 8.3015 1.5637 3.5464 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