Gaussian 09 GINC-KIMIK2025 CBGUSER 000050944 EM64L-G09RevD.01 16-May-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 234.16499999999985 0 1 AuxInfo=1/0/N:15,16,13,10,11,12,9,8,14,7,6,3,4,2,5,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27SOO1O1OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2s11;s10s12;s5s6s9;s2;s5;s10;s11;s13;s7;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4681.inp" -scrdir="/scratch/" chk=000050944.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050944 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 3 4 7 8 12 15 14 16 14 20 21 9 10 11 14 13 17 12 18 13 19 22 23 24 25 26 27 1.4548 1.4548 1.7077 1.7507 1.361 1.4268 1.3672 1.4317 1.2367 1.0274 1.0273 1.395 1.3949 1.3949 1.4569 1.3948 1.0864 1.3949 1.0876 1.3948 1.0847 1.0954 1.095 1.0953 1.0939 1.0939 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 3 3 3 4 4 7 12 14 1 1 20 1 1 9 8 8 11 8 8 13 9 9 12 2 2 11 10 10 12 5 5 6 2 2 2 22 22 23 5 5 5 25 25 26 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 7 8 7 8 8 15 16 20 21 21 9 10 10 11 14 14 13 17 17 12 18 18 11 13 13 12 19 19 6 9 9 22 23 24 23 24 24 25 26 27 26 27 27 119.9853 108.941 108.2113 108.8329 108.3426 100.8295 117.0779 116.7694 117.6675 117.6988 113.8865 121.3675 118.637 119.9954 119.9954 121.5647 118.4397 120.0085 121.3948 118.5947 120.0 120.3725 119.6275 120.0276 119.968 120.0044 119.9964 116.1605 123.843 124.1823 111.4732 124.3445 111.5558 107.1685 111.5611 106.9579 112.2785 106.9627 110.1189 110.1723 108.1433 110.7097 108.8093 108.826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 7 7 15 15 12 12 12 16 16 14 14 14 1 1 10 10 1 1 9 9 8 8 14 14 8 8 11 11 8 8 17 17 9 9 18 18 2 2 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 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 7 7 7 7 7 7 8 8 8 8 8 8 12 12 15 15 15 14 14 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 12 12 12 12 13 13 13 13 20 21 20 21 20 21 9 10 9 10 9 10 11 13 22 23 24 6 9 25 26 27 11 14 11 14 13 17 13 17 12 18 12 18 5 6 5 6 12 19 12 19 2 13 2 13 10 19 10 19 -4.9957 137.3417 -137.4749 4.8625 108.7108 -108.9518 24.3872 -155.7435 155.9448 -24.1859 -89.8706 89.9987 179.948 0.0013 -63.249 179.9897 63.2197 -0.0078 -179.9422 61.4628 -60.9356 -179.7619 179.869 0.019 0.0014 -179.8486 -179.8628 -0.3894 0.0083 179.4818 -0.0055 -179.95 179.8491 -0.0953 89.7876 -90.1468 -90.0647 90.001 -0.014 179.881 -179.5021 0.393 -179.9468 -0.0001 -0.0019 179.9447 179.9566 0.07 0.0099 -179.8767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6761 LenP2D= 22116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00315 0.00549 0.01309 0.01346 0.01794 0.01820 0.02058 0.02145 0.02154 0.02160 0.02161 0.02167 0.02226 0.02281 0.02376 0.04727 0.06669 0.09907 0.10136 0.10346 0.10744 0.10970 0.11495 0.12144 0.12480 0.14451 0.15645 0.15792 0.15901 0.15958 0.16000 0.16008 0.16047 0.16078 0.16285 0.17041 0.19508 0.20924 0.22538 0.23192 0.23562 0.24696 0.24899 0.25173 0.26363 0.26987 0.28231 0.31091 0.34016 0.34204 0.34283 0.34344 0.34387 0.34585 0.35084 0.35177 0.35546 0.36399 0.39032 0.40267 0.41448 0.42457 0.42767 0.43249 0.45650 0.46291 0.46547 0.46869 0.50473 0.53306 0.54717 0.75203 0.87347 0.89202 RFO step: Lambda=-1.33560610D-07. 1 2 3 0.00111865 0.00000166 0.00000000 0.00000162 0.00000050 0.00000050 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 R26 R27 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 A40 A41 A42 A43 A44 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 3.07960 3.07505 3.44156 3.58972 2.63167 2.77620 2.64265 2.81030 2.36088 1.95057 1.94986 2.67969 2.64750 2.66605 2.83189 2.66550 2.07009 2.67740 2.06658 2.67988 2.06555 2.09123 2.07680 2.09106 2.08302 2.08069 2.07851 2.06982 1.99394 1.92908 1.81738 1.86674 1.75657 2.05898 2.03273 1.89784 1.90833 2.02205 2.16465 1.98517 2.12982 2.05709 2.19199 2.03386 2.09022 2.07628 2.11644 2.10886 2.08772 2.08661 2.00800 2.17725 2.09793 2.08212 2.08140 2.11960 2.15700 1.95085 2.17447 1.93951 1.83091 1.93906 1.91638 1.91956 1.91663 1.86929 1.91840 1.85235 1.93637 1.94396 1.94017 -0.79917 1.42403 -3.08361 -0.86040 1.26768 -2.79230 0.67429 -2.37843 2.95058 -0.10213 -1.43929 1.79118 -3.12516 0.01286 -1.07938 3.13392 1.06396 0.26129 -2.92309 1.61298 -0.49219 -2.59183 -3.03022 0.08712 0.01539 3.13273 3.06080 -0.05735 0.00609 -3.11206 -0.02541 3.11401 3.13822 -0.00554 0.60810 -2.57680 -2.55746 0.54083 -0.01760 3.13660 3.10000 -0.02899 -3.13063 0.01436 0.01313 -3.12507 -3.13026 -0.00155 0.00760 3.13630 0.00007 0.00000 -0.00014 -0.00007 -0.00001 -0.00001 0.00003 -0.00001 -0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00123 0.00014 -0.00003 -0.00012 0.00009 0.00001 -0.00003 -0.00013 -0.00011 0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00002 0.00007 -0.00014 -0.00007 -0.00004 -0.00006 0.00028 0.00005 -0.00009 0.00073 0.00056 0.00039 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00013 0.00012 0.00005 0.00005 0.00004 -0.00001 -0.00012 -0.00001 -0.00014 -0.00002 0.00002 -0.00010 0.00015 0.00009 -0.00071 0.00068 -0.00067 0.00071 -0.00069 0.00070 -0.00035 -0.00026 -0.00036 -0.00027 -0.00031 -0.00022 -0.00043 -0.00003 0.00005 0.00000 -0.00003 -0.00014 -0.00009 0.00375 0.00397 0.00385 0.00017 0.00050 0.00008 0.00040 -0.00008 -0.00015 0.00001 -0.00006 0.00001 0.00016 -0.00028 -0.00014 0.00002 0.00007 0.00034 0.00038 -0.00018 -0.00028 -0.00011 -0.00021 0.00019 -0.00019 0.00005 -0.00033 -0.00015 -0.00005 0.00027 0.00038 -0.00006 0.00006 -0.00063 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00015 -0.00015 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00012 -0.00011 -0.00015 0.00001 0.00015 0.00001 0.00028 0.00053 0.00044 0.00079 0.00009 -0.00007 -0.00003 0.00001 0.00007 -0.00008 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00006 0.00002 -0.00008 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00018 -0.00010 -0.00010 0.00001 -0.00004 0.00164 -0.00001 0.00167 -0.00003 0.00166 0.00041 0.00050 0.00033 0.00043 0.00023 0.00033 0.00027 -0.00020 0.00000 0.00002 0.00004 -0.00008 -0.00012 -0.00007 0.00004 -0.00008 0.00015 0.00008 0.00005 -0.00002 -0.00016 0.00001 -0.00008 0.00010 -0.00006 -0.00011 0.00000 -0.00005 -0.00089 -0.00093 -0.00095 -0.00099 0.00012 0.00020 -0.00006 0.00002 -0.00034 0.00011 -0.00029 0.00016 0.00036 0.00028 -0.00013 -0.00022 0.00000 0.00010 -0.00186 0.00011 -0.00003 -0.00012 0.00013 0.00000 -0.00005 -0.00028 -0.00026 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00007 -0.00002 -0.00018 -0.00019 -0.00006 0.00043 0.00006 0.00019 0.00126 0.00100 0.00118 0.00008 -0.00004 -0.00005 0.00002 0.00008 -0.00009 0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00007 -0.00011 0.00004 0.00003 0.00005 0.00005 -0.00001 -0.00009 -0.00003 -0.00012 -0.00002 0.00019 -0.00020 0.00005 0.00010 -0.00076 0.00232 -0.00069 0.00239 -0.00071 0.00236 0.00006 0.00024 -0.00002 0.00016 -0.00008 0.00010 -0.00016 -0.00023 0.00006 0.00002 0.00000 -0.00022 -0.00022 0.00368 0.00400 0.00378 0.00033 0.00058 0.00013 0.00038 -0.00025 -0.00014 -0.00007 0.00003 -0.00005 0.00004 -0.00028 -0.00019 -0.00086 -0.00086 -0.00061 -0.00061 -0.00006 -0.00008 -0.00017 -0.00019 -0.00015 -0.00008 -0.00024 -0.00018 0.00021 0.00023 0.00014 0.00016 3.07959 3.07515 3.43970 3.58983 2.63164 2.77607 2.64278 2.81030 2.36083 1.95030 1.94961 2.67970 2.64747 2.66605 2.83188 2.66549 2.07010 2.67740 2.06658 2.67988 2.06554 2.09125 2.07679 2.09107 2.08304 2.08070 2.07849 2.06990 1.99393 1.92890 1.81719 1.86668 1.75700 2.05904 2.03292 1.89910 1.90933 2.02323 2.16473 1.98513 2.12977 2.05711 2.19207 2.03377 2.09028 2.07624 2.11642 2.10887 2.08771 2.08659 2.00802 2.17724 2.09792 2.08210 2.08144 2.11958 2.15708 1.95074 2.17451 1.93954 1.83096 1.93911 1.91637 1.91947 1.91660 1.86918 1.91839 1.85254 1.93616 1.94402 1.94028 -0.79993 1.42635 -3.08429 -0.85801 1.26696 -2.78994 0.67435 -2.37818 2.95056 -0.10197 -1.43938 1.79128 -3.12532 0.01263 -1.07933 3.13394 1.06397 0.26107 -2.92331 1.61666 -0.48818 -2.58805 -3.02989 0.08770 0.01551 3.13310 3.06055 -0.05750 0.00602 -3.11203 -0.02546 3.11406 3.13794 -0.00572 0.60723 -2.57766 -2.55807 0.54022 -0.01766 3.13652 3.09983 -0.02917 -3.13078 0.01428 0.01288 -3.12525 -3.13004 -0.00132 0.00773 3.13646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000020 0.005295 0.001119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.799395e-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 R26 R27 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 3 4 7 8 12 15 14 16 14 20 21 9 10 11 14 13 17 12 18 13 19 22 23 24 25 26 27 1.6297 1.6272 1.8212 1.8996 1.3926 1.4691 1.3984 1.4871 1.2493 1.0322 1.0318 1.418 1.401 1.4108 1.4986 1.4105 1.0954 1.4168 1.0936 1.4181 1.093 1.1066 1.099 1.1065 1.1023 1.1011 1.0999 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 3 4 4 7 12 14 1 1 20 1 1 9 8 8 11 8 8 13 9 9 12 2 2 11 10 10 12 5 5 6 2 2 2 22 22 23 5 5 5 25 25 26 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 7 8 7 8 8 15 16 20 21 21 9 10 10 11 14 14 13 17 17 12 18 18 11 13 13 12 19 19 6 9 9 22 23 24 23 24 24 25 26 27 26 27 27 118.5921 114.2446 110.528 104.1279 106.9563 100.6439 117.971 116.467 108.7385 109.3395 115.8551 124.0256 113.7418 122.03 117.8627 125.5919 116.5318 119.761 118.9622 121.2629 120.8287 119.6174 119.5538 115.0499 124.747 120.2028 119.2964 119.2556 121.444 123.5872 111.7754 124.5881 111.1258 104.9035 111.0997 109.8003 109.9827 109.8149 107.1027 109.9165 106.1319 110.9458 111.3809 111.1636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 4 4 8 8 3 3 4 4 7 7 15 15 12 12 12 16 16 14 14 14 1 1 10 10 1 1 9 9 8 8 14 14 8 8 11 11 8 8 17 17 9 9 18 18 2 2 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 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 7 7 7 7 7 7 8 8 8 8 8 8 12 12 15 15 15 14 14 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 12 12 12 12 13 13 13 20 21 20 21 20 21 9 10 9 10 9 10 11 13 22 23 24 6 9 25 26 27 11 14 11 14 13 17 13 17 12 18 12 18 5 6 5 6 12 19 12 19 2 13 2 13 10 19 10 -45.7893 81.5911 -176.6778 -49.2974 72.6324 -159.9872 38.6339 -136.2737 169.0559 -5.8517 -82.4655 102.6269 -179.0586 0.7369 -61.8441 179.5602 60.9606 14.971 -167.4809 92.4169 -28.2003 -148.5008 -173.6189 4.9916 0.8815 179.492 175.3709 -3.286 0.349 -178.308 -1.4561 178.4198 179.8068 -0.3172 34.8414 -147.6397 -146.5316 30.9873 -1.0083 179.7138 177.6171 -1.6609 -179.3718 0.8226 0.7522 -179.0534 -179.3504 -0.0888 0.4352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 234.16499999999985 AuxInfo=1/0/N:15,16,13,10,11,12,9,8,14,7,6,3,4,2,5,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27SOO1O1OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2s11;s10s12;s5s6s9;s2;s5;s10;s11;s13;s7;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.901154 0.000000 1.454772 6.524371 0.000000 1.454754 6.488526 2.519536 0.000000 3.566377 5.425113 3.216671 5.011027 0.000000 3.600826 5.545057 2.729276 4.811571 2.301892 0.000000 1.707698 6.441681 2.577863 2.576128 3.515491 4.499290 0.000000 1.750734 4.150781 2.602570 2.604684 3.200555 3.283924 2.665476 0.000000 2.748404 3.658789 2.987303 3.865456 2.334522 2.384340 3.471365 1.395021 0.000000 2.711389 3.658126 3.840930 2.932369 4.425586 4.548691 3.438056 1.394906 2.416091 0.000000 4.040809 2.387080 4.365051 4.991182 3.162271 3.239388 4.659470 2.416113 1.394931 2.789745 0.000000 4.540241 1.360964 5.199272 5.169619 4.398011 4.516720 5.140507 2.789817 2.416105 2.415888 1.394947 0.000000 4.015718 2.386265 4.988234 4.309186 4.912774 5.049716 4.634621 2.416098 2.789920 1.394845 2.416073 1.394832 0.000000 3.079399 4.837160 2.642918 4.419931 1.367189 1.236748 3.680044 2.489244 1.456882 3.761734 2.450304 3.736141 4.246444 0.000000 6.664272 1.426845 7.480639 7.001250 6.677881 6.818581 7.174776 4.965182 4.793361 4.102513 3.671160 2.378237 2.707921 6.094583 0.000000 4.526225 6.717423 3.805434 5.969177 1.431680 2.718855 4.388032 4.504222 3.662878 5.796993 4.456928 5.760357 6.328666 2.383719 8.021948 0.000000 2.865433 4.522893 4.182950 2.568478 5.259198 5.389740 3.508540 2.169098 3.409824 1.086425 3.875913 3.390747 2.139270 4.654291 4.706991 6.584707 0.000000 4.907479 2.624024 5.000196 5.960241 3.243283 3.283378 5.461068 3.404285 2.159387 3.877346 1.087618 2.151475 3.399176 2.660833 4.041771 4.333638 4.963451 0.000000 4.821619 2.693120 5.907740 4.860951 5.965026 6.115075 5.374690 3.371528 3.872815 2.110951 3.423197 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188 189 190 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|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|V|V|V|V|V|V|V|V|V|V|V|V -88.33835 -18.81601 -18.81503 -18.76079 -18.75411 -18.75318 -14.01645 -10.03316 -9.99006 -9.96488 -9.94987 -9.94912 -9.94465 -9.93565 -9.92893 -9.92590 -7.93848 -5.95834 -5.95602 -5.95366 -1.09322 -1.03244 -1.01641 -0.96942 -0.94594 -0.84244 -0.82362 -0.74356 -0.73331 -0.68772 -0.67224 -0.62602 -0.60346 -0.57148 -0.54215 -0.51686 -0.50399 -0.48805 -0.47509 -0.46471 -0.45980 -0.44574 -0.43235 -0.41941 -0.41420 -0.40495 -0.39615 -0.38522 -0.38191 -0.36996 -0.35808 -0.34696 -0.31661 -0.30695 -0.29880 -0.29653 -0.27168 -0.26918 -0.26645 -0.25978 -0.25474 -0.24619 -0.22638 -0.21836 -0.06519 -0.06488 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2.080948 3.711158 3.834906 4.926206 4.468167 6.272235 5.589228 6.814653 7.110521 3.282718 9.201284 1.099901 6.819068 5.705186 8.156715 2.856156 4.296527 9.293747 9.910982 9.570829 1.819019 1.815642 0.000000 0.6959233 0.3354503 0.2455639 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6708 LenP2D= 21799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.27D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1176.61259024075 -1176.38151340084 0.231076839903 -1176.91027667756 -0.528763276719 -1176.92108901274 -0.010812335176 -1177.10547601394 -0.184387001196 -1177.18792971819 -0.082453704257 -1177.19479704520 -0.006867327012 -1177.19625062872 -0.001453583516 -1177.19633047145 -0.000079842734 -1177.19633664033 -0.000006168880 -1177.19633884233 -0.000002201991 -1177.19639000219 -0.000051159860 -1177.19639018350 -0.000000181315 -1177.19639024359 -0.000000060088 -1177.19639041078 -0.000000167194 -1177.19639042797 -0.000000017185 -1177.19639042870 -0.000000000731 -1177.19639042875 -0.000000000049 -1177.19639042880 -0.000000000057 -1177.19639042880 0.000000000005 -1177.19639043 20 1.174738652462e+03 -5.395274884522e+03 1.730702228731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53592543e+00 2.39453092e-01 -2.11299166e+00 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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.054871786 0.038712123 -0.087753127 -0.003158882 0.031543038 0.002915388 0.114790216 0.097376613 0.077770374 -0.023702015 -0.165201020 0.042762483 -0.012896231 -0.008524894 -0.023019684 0.004180401 0.015747839 0.015741654 0.022461309 -0.005964328 -0.047655701 -0.040376575 0.008968642 0.001030798 -0.014500959 -0.002793127 -0.006485699 -0.001204172 -0.004065956 -0.001435509 0.000621808 0.011883177 0.001586241 -0.002850133 -0.011650786 -0.000587953 0.007818777 -0.022012427 -0.001801804 0.013543027 0.006292695 0.014776244 -0.022316371 0.001273292 -0.001478794 0.018492789 0.012872292 -0.001411290 0.004082145 -0.005527992 0.001512109 -0.001064032 0.004014016 0.000282826 -0.005931941 0.000881909 -0.000244872 -0.004593651 0.001728798 0.004058270 -0.003129980 0.001110599 0.004402212 0.001338466 -0.007375657 -0.004474985 -0.001154750 0.006154435 0.000565254 0.000811404 -0.008114674 0.003088617 0.004796034 -0.000705726 0.006388984 0.001757696 0.004655085 0.005847521 -0.002942592 -0.001277965 -0.006379558 0.165201020 0.031530480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1177.28097836221 -1177.28098495802 -0.000006595815 -1177.28098322643 0.000001731596 -1177.28098512617 -0.000001899738 -1177.28098517941 -0.000000053243 -1177.28098518293 -0.000000003517 -1177.28098518339 -0.000000000464 -1177.28098518346 -0.000000000067 -1177.28098518346 -0.000000000003 -1177.28098518348 -0.000000000016 -1177.28098518 10 1.172744568381e+03 -5.307059853688e+03 1.688069478833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V V V V V V V V V V -88.310559 -18.828625 -18.821057 -18.779897 -18.764065 -18.763109 -14.028241 -10.053075 -10.000015 -9.972027 -9.969824 -9.965875 -9.960205 -9.944745 -9.942628 -9.939586 -7.900659 -5.920057 -5.919360 -5.917989 -1.027088 -0.998659 -0.979302 -0.951257 -0.878331 -0.823336 -0.818307 -0.735440 -0.728853 -0.678017 -0.672134 -0.626961 -0.601982 -0.568958 -0.534423 -0.512628 -0.487024 -0.479186 -0.471140 -0.458708 -0.446549 -0.438042 -0.435101 -0.421657 -0.416154 -0.401869 -0.396654 -0.391835 -0.386682 -0.377579 -0.360947 -0.358167 -0.325514 -0.313547 -0.307438 -0.279166 -0.268698 -0.265495 -0.252775 -0.248662 -0.246217 -0.239468 -0.228495 -0.223981 -0.105808 -0.085051 -0.073940 -0.031724 -0.018223 -0.009160 0.017952 0.019925 0.029798 0.069733 0.074553 0.080219 0.089402 0.094340 0.127620 0.131491 0.135609 0.147109 0.149871 0.153345 0.160007 0.169910 0.174433 0.198763 0.206000 0.211011 0.221333 0.229329 0.249260 0.256849 0.257355 0.263038 0.275698 0.280704 0.294952 0.307097 0.313679 0.326972 0.337128 0.339469 0.358038 0.369983 0.372472 0.380455 0.385368 0.400891 0.412042 0.428331 0.432907 0.436861 0.443771 0.456677 0.472376 0.482851 0.489891 0.506311 0.533988 0.565009 0.573819 0.587627 0.608961 0.614485 0.640276 0.648329 0.680636 0.695288 0.701993 0.724795 0.737725 0.746117 0.764008 0.777624 0.795731 0.809571 0.817996 0.833969 0.841264 0.852942 0.875616 0.893650 0.906228 0.927025 0.949553 0.973337 0.982258 1.008268 1.022234 1.027659 1.038832 1.061798 1.080176 1.095025 1.096517 1.106084 1.145111 1.155649 1.177210 1.212515 1.242622 1.310368 1.395728 1.429852 1.553429 1.609850 1.709748 1.768212 5.056378 5.067652 5.121467 7.379062 22.233922 22.475116 22.490890 22.503073 22.534799 22.567017 22.651378 22.683479 22.759352 31.390417 41.416929 41.454843 41.471849 41.529805 41.539030 191.619106 121.098498 29.116263 29.116258 29.116924 29.118990 29.118722 22.047038 15.956020 15.956617 15.958180 15.952638 15.953559 15.958081 15.953994 15.954371 15.953067 18.408715 17.472281 17.475862 17.477932 2.491785 2.542649 2.558921 2.819403 2.852783 1.836277 1.844771 1.714295 1.737453 1.784104 1.738983 2.365903 1.610457 1.683639 1.826305 1.602268 1.681288 1.560971 1.487663 1.525435 1.998401 1.357346 1.441234 2.001139 1.331223 1.787758 1.798358 1.805062 1.714836 1.395577 1.387579 1.522562 2.142791 1.534892 2.130395 2.112655 1.686552 1.875449 2.137821 2.256831 2.108704 2.236393 2.199681 1.979684 1.887131 3.328670 1.704591 2.336124 2.576776 2.842701 2.392558 2.456509 2.005623 1.475215 1.296239 1.953158 1.518062 1.332721 1.856212 1.500880 1.334531 1.598112 1.201972 1.826288 1.476999 1.479172 1.407683 1.514002 1.501613 1.107110 1.488607 2.370789 1.385715 1.501454 1.395021 1.697986 1.695598 2.065628 1.333692 1.683399 1.780338 1.564901 2.064950 1.720319 2.205696 1.546216 1.756906 2.264049 1.890524 2.228492 2.170533 2.052267 2.173221 1.863402 2.288691 2.048487 2.178849 2.141883 1.830732 2.367657 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 0.74104 1.22737 0.97789 1.00498 1.14419 0.59097 1.79778 1.79740 1.79512 0.20930 0.20809 0.20976 0.70632 0.71403 0.67252 0.49068 0.32497 0.43837 1.13233 0.85935 0.94677 0.90050 0.95721 1.17027 1.30169 0.14310 0.36975 0.47336 1.13287 0.85892 0.97813 1.01735 1.08932 1.14248 1.02847 0.43131 0.45680 0.39003 1.13286 0.85889 0.97928 1.01595 1.21599 0.81117 1.23871 0.49689 0.28765 0.50436 1.13237 0.85935 0.94464 0.90057 0.99935 1.22221 1.20114 0.19072 0.43997 0.42730 1.13255 0.85913 0.97791 0.86274 1.25590 1.05942 1.05638 0.43969 0.24311 0.34048 1.15961 0.83079 0.85492 0.86443 1.11937 0.99755 0.87353 0.47559 0.23194 0.31320 1.17440 0.81376 0.73986 0.64891 0.80865 0.90881 0.85650 0.02528 0.00676 0.23467 1.17433 0.81387 0.75437 0.44695 0.91376 0.89710 0.80253 -0.14257 -0.25551 0.21089 1.17438 0.81400 0.75499 0.56433 0.90175 0.97437 0.73871 -0.08872 0.17906 0.20978 1.17434 0.81397 0.75101 0.59201 0.89836 0.95865 0.76841 0.09117 0.21172 0.21719 1.17447 0.81400 0.77978 0.30361 0.80195 0.93136 0.79647 -0.07311 -0.08438 0.19671 1.17432 0.81411 0.74901 0.53976 0.93348 0.90812 0.79147 0.09968 0.06693 0.27061 1.17460 0.81381 0.80235 0.25208 0.82642 0.86560 0.75716 0.08065 0.11439 0.12432 1.17435 0.81431 0.74927 0.69260 0.77484 0.89134 0.96892 0.11587 0.17028 0.18356 1.17436 0.81429 0.75000 0.69249 0.73652 0.91434 0.97924 0.08942 0.16927 0.19337 0.50284 0.19676 0.50513 0.19754 0.51316 0.22768 0.48067 0.16817 0.48632 0.17749 0.51114 0.26125 0.51192 0.23376 0.51095 0.25947 0.50690 0.22009 0.50593 0.22767 0.51308 0.26257 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 26 27 S O O O O O N C C C C C C C C C H H H H H H H H H H H 0.949221 -0.254336 -0.525671 -0.541745 -0.317620 -0.227311 -0.720925 -0.217591 0.384285 -0.222639 -0.476818 0.359139 -0.347498 0.188629 -0.535335 -0.513306 0.300398 0.297338 0.259156 0.351158 0.336196 0.227610 0.254316 0.229584 0.273014 0.266393 0.224358 0.00000 -1.28703504e+00 3.84557864e-01 -1.37035500e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2713 0.9774 -3.4831 4.8774 -69.1659 -113.3595 -105.1238 14.5854 -12.4070 -0.9410 26.7172 -17.4764 -9.2407 14.5854 -12.4070 -0.9410 -95.4324 45.3562 37.4981 -14.4850 8.3571 -28.5616 0.1350 9.2048 -6.7455 6.8633 -2794.0513 -1821.8541 -346.8896 179.5203 -39.8584 130.2450 -41.3016 78.6278 -36.2926 -816.0088 -630.6728 -337.9035 23.9680 -8.3069 12.1729 0 -1177.2809852 4.532E-9 3.642E-5 19.8635707,-12.9933086,-6.8702621,10.8439222,-9.2242688,-0.6996327 C01 [X(C9H11N1O5S1)] -1.287035 0.3845579 -1.370355 @ -0.000073719 0.000002259 -0.000192873 0.000004635 -0.000014395 0.000001790 0.000024095 0.000048756 0.000056417 0.000002645 -0.000002576 -0.000003944 0.000037636 0.000000532 -0.000005764 -0.000001613 -0.000042385 -0.000026549 0.000098318 0.000003387 0.000136122 0.000078668 -0.000027691 0.000009195 0.000000707 -0.000017549 0.000001289 -0.000014436 0.000017111 -0.000000702 0.000006067 -0.000000133 0.000007605 -0.000003484 0.000018505 -0.000009374 0.000003555 -0.000008135 0.000004587 -0.000037588 0.000058118 0.000034530 0.000000053 0.000002540 -0.000001336 -0.000017240 0.000000384 -0.000038999 0.000000726 0.000001300 0.000002794 -0.000002046 -0.000001541 -0.000002409 0.000002121 0.000004588 -0.000001091 -0.000058229 -0.000035694 0.000001620 -0.000067698 -0.000002342 -0.000000814 0.000001117 0.000003248 0.000001770 0.000003456 -0.000001627 -0.000000530 -0.000001091 0.000004309 -0.000002557 0.000006713 0.000006579 0.000005922 0.000006207 -0.000007697 0.000012422 0.000000424 -0.000009850 0.000010880 234.16499999999985 AuxInfo=1/0/N:15,16,13,10,11,12,9,8,14,7,6,3,4,2,5,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27SOO1O1OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2s11;s10s12;s5s6s9;s2;s5;s10;s11;s13;s7;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000050944 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H11NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.16499999999985 0 1 AuxInfo=1/0/N:15,16,13,10,11,12,9,8,14,7,6,3,4,2,5,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27SOO1O1OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2s11;s10s12;s5s6s9;s2;s5;s10;s11;s13;s7;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5699.inp" -scrdir="/scratch/" chk=000050944-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050944 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000056 0.045787 0.012520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.185807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1268.9648653452 190 440 190 64 64 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 27 27 27 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 0 0 234.16499999999985 AuxInfo=1/0/N:15,16,13,10,11,12,9,8,14,7,6,3,4,2,5,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27SOO1O1OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2s11;s10s12;s5s6s9;s2;s5;s10;s11;s13;s7;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.081235 0.000000 1.629652 6.819571 0.000000 1.627245 6.661098 2.800336 0.000000 3.004474 5.942834 2.887899 4.619354 0.000000 4.500117 5.099719 4.080343 6.010187 2.334400 0.000000 1.821195 6.766303 2.899994 2.722389 2.912810 5.025716 0.000000 1.899600 4.189080 2.904367 2.838910 2.939172 3.686563 2.864126 0.000000 2.938344 3.683213 3.400799 4.174917 2.399201 2.435598 3.634664 1.418030 0.000000 2.777455 3.749610 4.001818 2.954515 4.307138 4.865399 3.700272 1.400995 2.465946 0.000000 4.218870 2.370153 4.734225 5.233408 3.608883 2.911931 4.886322 2.423047 1.410813 2.821106 0.000000 4.690594 1.392622 5.491218 5.306691 4.796314 4.311734 5.426412 2.800039 2.458965 2.440955 1.416821 0.000000 4.120810 2.490323 5.196318 4.339301 5.082100 5.126349 4.935817 2.431911 2.853321 1.410520 2.457643 1.418128 0.000000 3.374133 4.838794 3.253156 4.902784 1.398429 1.249326 3.818205 2.594241 1.498573 3.871812 2.474858 3.796776 4.349476 0.000000 6.935638 1.469101 7.825655 7.217078 7.222123 6.529678 7.644636 5.109414 4.909582 4.302248 3.721839 2.452919 2.893002 6.190291 0.000000 4.035384 7.249600 3.406335 5.632437 1.487145 2.784590 3.844568 4.338607 3.765059 5.730902 4.894615 6.172654 6.528568 2.453762 8.586461 0.000000 2.807895 4.667892 4.179031 2.364584 4.978688 5.799412 3.729071 2.156179 3.445069 1.095446 3.915720 3.444583 2.189366 4.747956 4.986218 6.346195 0.000000 5.102755 2.564754 5.404115 6.239425 3.906725 2.627422 5.677361 3.419237 2.170552 3.914538 1.093589 2.175269 3.444648 2.649550 4.031373 4.991514 5.009002 0.000000 4.938126 2.790108 6.093089 4.851306 6.147548 6.198822 5.729153 3.417369 3.946253 2.165927 3.456664 2.196149 1.093043 5.442495 2.597982 7.601908 2.513402 4.358659 0.000000 2.364314 6.783497 3.016850 3.609412 2.152603 4.424001 1.032199 3.101560 3.460985 4.171563 4.729832 5.498487 5.269837 3.285245 7.808150 2.970089 4.430170 5.359423 6.166902 0.000000 2.371925 7.729955 3.279246 2.826356 3.750203 5.929082 1.031823 3.764044 4.628987 4.472350 5.894659 6.379579 5.772764 4.755947 8.541863 4.436198 4.291000 6.699946 6.483359 1.749005 0.000000 6.936938 2.134196 8.016929 7.109157 7.363199 6.990324 7.447982 5.174075 5.150094 4.237489 4.099844 2.781401 2.883627 6.491867 1.106632 8.786666 4.798172 4.538821 2.393272 7.671582 8.300894 0.000000 7.939205 2.048547 8.754735 8.289989 7.981401 7.069105 8.618246 6.080779 5.718808 5.364557 4.417951 3.322158 3.962215 6.881907 1.098999 9.289183 6.080175 4.485405 3.692097 8.711282 9.541427 1.804544 0.000000 6.881211 2.133800 7.722704 6.989241 7.526260 6.834796 7.806424 5.160720 5.139727 4.224752 4.086078 2.774772 2.880644 6.478417 1.106539 8.886456 4.773428 4.518491 2.398087 8.069652 8.652592 1.812731 1.804630 0.000000 3.834334 7.746115 2.825408 5.343339 2.095427 3.274972 3.923852 4.501148 4.144234 5.888788 5.378554 6.597133 6.817346 2.952199 9.039486 1.102290 6.387384 5.575088 7.870618 3.229289 4.359185 9.279150 9.793161 9.214796 0.000000 4.892536 7.236312 4.185288 6.511448 2.130611 2.368862 4.842136 4.893130 4.034469 6.267289 4.936307 6.309839 6.882264 2.555813 8.644517 1.101054 7.002535 4.793548 7.973734 3.962058 5.500508 8.942415 9.241853 8.989793 1.815243 0.000000 4.486800 7.893132 4.069666 6.015532 2.080949 3.711158 3.834907 4.926207 4.468167 6.272235 5.589228 6.814653 7.110521 3.282719 9.201284 1.099901 6.819069 5.705186 8.156714 2.856156 4.296527 9.293748 9.910983 9.570829 1.819019 1.815642 0.000000 C9H11NO5S 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 0 0 234.16499999999985 AuxInfo=1/0/N:15,16,13,10,11,12,9,8,14,7,6,3,4,2,5,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27SOO1O1OO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2s11;s10s12;s5s6s9;s2;s5;s10;s11;s13;s7;s7;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6959233 0.3354503 0.2455639 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= 7503 NPrTT= 38043 LenC2= 6708 LenP2D= 21799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.27D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1176.65959716620 -1175.97675517309 0.682841993109 -1176.73029714005 -0.753541966963 -1177.09244522320 -0.362148083147 -1177.26378707364 -0.171341850445 -1177.27500640819 -0.011219334544 -1177.27984314127 -0.004836733085 -1177.28074644513 -0.000903303858 -1177.28093842344 -0.000191978306 -1177.28098180966 -0.000043386228 -1177.28098898634 -0.000007176671 -1177.28098961565 -0.000000629310 -1177.28098773626 0.000001879384 -1177.28099003659 -0.000002300326 -1177.28099004737 -0.000000010778 -1177.28099013327 -0.000000085905 -1177.28099014006 -0.000000006794 -1177.28099014053 -0.000000000470 -1177.28099014071 -0.000000000173 -1177.28099014071 -0.000000000003 -1177.28099014074 -0.000000000032 -1177.28099014 21 1.172744509275e+03 -5.307059802459e+03 1.688069437698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.60D-15 1.19D-09 XBig12= 4.04D+02 9.18D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.60D-15 1.19D-09 XBig12= 2.17D+02 2.14D+00. 81 vectors produced by pass 2 Test12= 9.60D-15 1.19D-09 XBig12= 9.11D-01 1.20D-01. 81 vectors produced by pass 3 Test12= 9.60D-15 1.19D-09 XBig12= 5.30D-04 1.81D-03. 67 vectors produced by pass 4 Test12= 9.60D-15 1.19D-09 XBig12= 1.03D-07 2.80D-05. 13 vectors produced by pass 5 Test12= 9.60D-15 1.19D-09 XBig12= 9.57D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.19D-09 XBig12= 2.02D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.863 -1.676 153.347 -2.913 -5.631 90.785 360.682 -1.836 354.453 7.769 -32.410 193.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1446.300S 2017-05-16T09:44:46.000+02:00 -88.31056 -18.82863 -18.82105 -18.77989 -18.76408 -18.76311 -14.02825 -10.05307 -10.00002 -9.97202 -9.96982 -9.96588 -9.96021 -9.94474 -9.94263 -9.93959 -7.90066 -5.92006 -5.91936 -5.91799 -1.02709 -0.99866 -0.97931 -0.95125 -0.87834 -0.82334 -0.81831 -0.73544 -0.72885 -0.67802 -0.67213 -0.62696 -0.60198 -0.56896 -0.53442 -0.51263 -0.48702 -0.47919 -0.47114 -0.45871 -0.44655 -0.43804 -0.43510 -0.42166 -0.41615 -0.40187 -0.39666 -0.39184 -0.38668 -0.37758 -0.36095 -0.35817 -0.32552 -0.31354 -0.30744 -0.27917 -0.26869 -0.26550 -0.25278 -0.24866 -0.24622 -0.23947 -0.22850 -0.22398 -0.10580 -0.08505 -0.07394 -0.03172 -0.01822 -0.00916 0.01795 0.01992 0.02979 0.06973 0.07455 0.08021 0.08940 0.09433 0.12761 0.13150 0.13560 0.14711 0.14987 0.15334 0.16003 0.16991 0.17443 0.19876 0.20599 0.21101 0.22133 0.22934 0.24925 0.25684 0.25735 0.26301 0.27571 0.28070 0.29493 0.30709 0.31368 0.32698 0.33710 0.33949 0.35804 0.37000 0.37245 0.38046 0.38531 0.40086 0.41203 0.42831 0.43292 0.43685 0.44377 0.45668 0.47236 0.48288 0.48988 0.50631 0.53400 0.56502 0.57383 0.58763 0.60900 0.61453 0.64029 0.64836 0.68066 0.69529 0.70202 0.72480 0.73775 0.74612 0.76401 0.77763 0.79573 0.80958 0.81799 0.83396 0.84128 0.85296 0.87563 0.89367 0.90623 0.92702 0.94955 0.97333 0.98221 1.00830 1.02221 1.02766 1.03882 1.06180 1.08017 1.09503 1.09651 1.10608 1.14513 1.15565 1.17721 1.21247 1.24262 1.31035 1.39572 1.42984 1.55341 1.60986 1.70976 1.76822 5.05636 5.06764 5.12145 7.37906 22.23392 22.47512 22.49088 22.50306 22.53480 22.56702 22.65138 22.68348 22.75935 31.39041 41.41692 41.45484 41.47185 41.52981 41.53903 191.61910 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 26 27 S O O O O O N C C C C C C C C C H H H H H H H H H H H 0.949222 -0.254355 -0.525675 -0.541738 -0.317669 -0.227374 -0.720928 -0.217450 0.384006 -0.222560 -0.476833 0.359142 -0.347527 0.188854 -0.535265 -0.513376 0.300404 0.297357 0.259158 0.351153 0.336197 0.227591 0.254305 0.229555 0.273032 0.266402 0.224371 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 16 S O O O O O N C C C C C C C C C 0.949222 -0.254355 -0.525675 -0.541738 -0.317669 -0.227374 -0.033577 -0.217450 0.384006 0.077844 -0.179476 0.359142 -0.088369 0.188854 0.176186 0.250429 0.00000 1.21659510e+00 2.75333869e-01 1.45777584e+00 2.08862542e+02 -1.67576975e+00 1.53346688e+02 -2.91253092e+00 -5.63078118e+00 9.07847745e+01 -1.6794 -0.0026 -0.0023 -0.0016 8.9179 10.2937 42.4039 62.7484 76.3570 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 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|A|A|A|A|A|A 42.3674 62.7357 76.3488 83.7554 96.5819 114.8139 134.0133 152.5969 174.7985 195.9786 219.1583 233.2823 244.1348 259.2019 273.1680 285.8775 302.7615 350.2468 373.0184 382.6315 400.2179 433.3877 464.1769 478.5041 530.2931 579.4685 592.8855 656.1825 697.6250 737.6007 753.9967 781.2663 815.1910 824.4912 837.4530 916.4743 920.9446 930.9770 977.6868 991.6277 999.5942 1066.9074 1090.8184 1112.9366 1120.7330 1139.8911 1156.3600 1160.7649 1200.6352 1239.5144 1271.5204 1389.1817 1407.7783 1414.2799 1437.2881 1455.8256 1459.6497 1470.2787 1471.1848 1477.7829 1505.9514 1571.5391 1609.7142 1640.9701 2970.3757 3010.2587 3063.1522 3127.3268 3137.4763 3143.1008 3147.4337 3175.1861 3177.6969 3374.7680 3551.7281 5.6651 3.2022 1.9194 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