Gaussian 09 GINC-KIMIK2032 CBGUSER 000288324 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.1615999999999 0 1 AuxInfo=1/0/N:15,13,11,12,9,10,8,14,6,7,5,2,3,4,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:25SO1O1OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s9;s10;s11s12;s4s5s7;s4;s6;s9;s10;s7;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18224.inp" -scrdir="/scratch/" chk=000288324.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288324 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 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 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 15 2 3 6 7 14 15 14 8 16 14 19 9 10 11 17 12 18 13 20 13 21 22 23 24 25 1.4247 1.439 1.6966 1.7424 1.382 1.4561 1.2087 1.4302 1.032 1.399 1.0369 1.4104 1.4049 1.3958 1.0861 1.3956 1.0958 1.3978 1.0898 1.3992 1.0908 1.0869 1.095 1.0949 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 14 1 1 8 1 1 14 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 4 4 5 4 4 4 23 23 24 1 1 1 1 1 1 4 6 6 6 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 3 6 7 6 7 7 15 8 16 16 14 19 19 9 10 10 11 17 17 12 18 18 13 20 20 13 21 21 12 22 22 5 7 7 23 24 25 24 25 25 122.9168 111.8851 109.2008 104.9435 101.5864 104.4765 115.2142 127.1933 118.0073 114.6461 124.6765 118.8599 116.4057 117.5324 121.9363 120.5311 119.2783 120.9068 119.8148 119.0925 121.7954 119.1069 120.5808 119.476 119.9432 120.8743 119.189 119.9366 119.6429 120.2189 120.1382 124.8794 108.3458 126.7706 109.5816 109.7178 102.0388 110.9888 112.0386 112.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 6 6 15 15 14 14 14 1 1 16 16 1 1 19 19 6 6 10 10 6 6 9 9 8 8 17 17 8 8 18 18 9 9 20 20 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 14 14 15 15 15 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 16 8 16 8 16 14 19 14 19 14 19 5 7 23 24 25 9 10 9 10 4 5 4 5 11 17 11 17 12 18 12 18 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 24.8026 -150.4317 160.3093 -14.925 -93.2156 91.55 -47.7117 129.415 -178.92 -1.7934 72.1269 -110.7465 0.8581 -179.851 61.7878 -60.3084 -179.3251 -173.0735 7.079 2.2976 -177.5499 176.6843 -4.0419 -0.5062 178.7676 -179.9178 0.1981 -0.068 -179.9522 179.8991 0.7385 0.0561 -179.1044 -0.019 -179.9693 179.8664 -0.0838 0.043 -179.8383 179.2264 -0.6549 0.1166 -179.9364 -179.9333 0.0137 -0.1292 179.9238 179.7513 -0.1957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 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= 6555 NPrTT= 33240 LenC2= 5948 LenP2D= 19422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.32D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00563 0.00675 0.00905 0.00965 0.01070 0.01543 0.01893 0.01950 0.02060 0.02095 0.02119 0.02125 0.02129 0.02144 0.02208 0.02364 0.02541 0.06814 0.07990 0.10134 0.10315 0.10582 0.10666 0.12341 0.12469 0.12750 0.15900 0.15977 0.15994 0.16000 0.16012 0.16064 0.16167 0.16376 0.17428 0.18272 0.21854 0.22059 0.22638 0.23703 0.24413 0.24854 0.25357 0.26620 0.27380 0.33881 0.34126 0.34227 0.34249 0.34722 0.34842 0.35188 0.35270 0.38004 0.39218 0.40963 0.41797 0.41889 0.42660 0.44240 0.45042 0.45624 0.46098 0.46256 0.47956 0.49510 0.53338 0.97510 1.03597 RFO step: Lambda=-7.28426189D-08. 1 2 0.00070281 0.00000039 0.00000052 0.00000043 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 A40 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 3.05097 3.07663 3.92261 3.45123 2.64926 2.80120 2.36650 2.67318 1.97446 2.61833 1.93677 2.70172 2.69854 2.65822 2.07428 2.65848 2.06893 2.67957 2.06935 2.67885 2.06915 2.07030 2.08379 2.08394 2.07649 2.12176 1.93590 1.91306 1.96118 1.75296 1.72524 2.00148 1.97398 1.70309 1.95100 2.16602 1.99695 2.12018 2.12869 2.05816 2.09516 2.09197 2.08905 2.10203 2.08326 2.06881 2.13111 2.09322 2.09386 2.09596 2.10316 2.08724 2.09278 2.09852 2.09071 2.09394 2.18171 1.88774 2.21374 1.92476 1.92447 1.82409 1.91023 1.93979 1.93933 -0.24968 -2.30273 2.18957 0.13652 -2.25739 1.97274 -0.98584 2.16591 3.04407 -0.08737 1.03951 -2.09192 0.00716 -3.13536 1.03786 -1.07371 3.12401 -1.86749 1.32626 0.03422 -3.05522 -3.13172 0.00892 -0.00098 3.13967 -3.03715 0.08628 0.05120 -3.10855 3.06646 -0.07243 -0.02402 3.12028 -0.04579 3.11446 3.11410 -0.00884 -0.00823 3.13836 3.13056 -0.00604 0.01367 -3.12117 3.13658 0.00174 0.01367 -3.13468 -3.13294 0.00189 0.00003 -0.00009 0.00003 0.00009 -0.00002 0.00000 -0.00008 0.00004 0.00002 0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 0.00005 -0.00014 0.00017 0.00003 0.00004 -0.00007 0.00007 0.00007 0.00010 -0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00003 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00012 0.00003 0.00005 0.00001 0.00007 0.00002 0.00010 -0.00002 -0.00015 -0.00020 -0.00010 0.00031 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00007 -0.00002 -0.00003 -0.00003 -0.00037 -0.00022 -0.00046 -0.00030 -0.00040 -0.00024 0.00051 -0.00011 0.00050 -0.00012 0.00042 -0.00020 0.00020 0.00031 0.00000 0.00002 0.00001 -0.00022 0.00010 -0.00028 0.00004 0.00004 0.00016 0.00069 0.00081 0.00028 0.00030 -0.00005 -0.00003 -0.00015 -0.00024 0.00017 0.00007 -0.00009 -0.00004 -0.00011 -0.00005 -0.00015 -0.00012 -0.00005 -0.00002 0.00011 0.00011 0.00005 0.00006 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00014 0.00023 0.00024 -0.00004 -0.00003 -0.00004 0.00004 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00010 -0.00006 0.00008 0.00010 0.00001 0.00000 -0.00005 -0.00010 0.00013 0.00009 -0.00011 0.00011 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00006 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00008 -0.00003 -0.00005 -0.00001 0.00001 -0.00006 0.00004 -0.00001 0.00001 0.00028 0.00015 0.00016 0.00003 0.00020 0.00007 0.00033 -0.00031 0.00040 -0.00023 0.00030 -0.00034 0.00033 0.00028 0.00034 0.00028 0.00030 0.00034 0.00009 0.00049 0.00025 -0.00025 -0.00030 0.00044 0.00039 0.00011 0.00002 0.00036 0.00027 -0.00004 0.00027 -0.00028 0.00003 -0.00013 -0.00023 -0.00004 -0.00014 -0.00003 0.00008 -0.00035 -0.00025 -0.00018 -0.00003 -0.00007 0.00007 0.00026 0.00011 0.00015 0.00000 0.00005 -0.00010 0.00009 0.00041 0.00000 0.00001 -0.00012 0.00011 0.00008 0.00012 -0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00002 0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00011 -0.00018 0.00011 0.00015 0.00002 0.00007 -0.00002 0.00000 0.00011 -0.00007 -0.00032 0.00001 0.00032 -0.00003 -0.00001 0.00003 -0.00005 0.00008 -0.00004 0.00002 0.00010 -0.00012 0.00003 -0.00004 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00003 0.00013 -0.00005 -0.00007 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00002 -0.00009 -0.00007 -0.00030 -0.00028 -0.00020 -0.00017 0.00084 -0.00041 0.00090 -0.00035 0.00071 -0.00054 0.00052 0.00059 0.00035 0.00030 0.00031 0.00012 0.00020 0.00021 0.00029 -0.00021 -0.00014 0.00113 0.00120 0.00039 0.00031 0.00031 0.00024 -0.00019 0.00003 -0.00011 0.00010 -0.00022 -0.00027 -0.00014 -0.00019 -0.00018 -0.00004 -0.00040 -0.00026 -0.00007 0.00008 -0.00002 0.00013 0.00027 0.00012 0.00013 -0.00002 3.05102 3.07653 3.92270 3.45164 2.64925 2.80121 2.36638 2.67329 1.97454 2.61844 1.93675 2.70168 2.69850 2.65826 2.07429 2.65851 2.06895 2.67961 2.06936 2.67887 2.06916 2.07030 2.08381 2.08395 2.07649 2.12165 1.93572 1.91318 1.96133 1.75298 1.72532 2.00146 1.97398 1.70320 1.95093 2.16570 1.99695 2.12050 2.12866 2.05815 2.09519 2.09192 2.08913 2.10199 2.08328 2.06891 2.13099 2.09325 2.09382 2.09596 2.10313 2.08722 2.09282 2.09849 2.09071 2.09396 2.18184 1.88768 2.21367 1.92477 1.92449 1.82410 1.91025 1.93975 1.93931 -0.24978 -2.30281 2.18928 0.13625 -2.25759 1.97257 -0.98500 2.16550 3.04497 -0.08772 1.04023 -2.09246 0.00768 -3.13477 1.03821 -1.07341 3.12432 -1.86737 1.32646 0.03443 -3.05493 -3.13193 0.00878 0.00015 3.14087 -3.03676 0.08660 0.05151 -3.10832 3.06627 -0.07240 -0.02413 3.12038 -0.04601 3.11419 3.11395 -0.00903 -0.00841 3.13832 3.13015 -0.00630 0.01359 -3.12109 3.13656 0.00187 0.01395 -3.13456 -3.13280 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000018 0.003455 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.077501e-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 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 15 2 3 6 7 14 15 14 8 16 14 19 9 10 11 17 12 18 13 20 13 21 22 23 24 25 1.6145 1.6281 2.0758 1.8263 1.4019 1.4823 1.2523 1.4146 1.0448 1.3856 1.0249 1.4297 1.428 1.4067 1.0977 1.4068 1.0948 1.418 1.0951 1.4176 1.0949 1.0956 1.1027 1.1028 1.0988 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 6 14 1 1 8 1 1 14 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 4 4 5 4 4 4 23 23 24 1 1 1 1 1 1 4 6 6 6 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 3 6 7 6 7 7 15 8 16 16 14 19 19 9 10 10 11 17 17 12 18 18 13 20 20 13 21 21 12 22 22 5 7 7 23 24 25 24 25 25 121.5678 110.9187 109.6105 112.3672 100.437 98.8491 114.6763 113.1007 97.5797 111.784 124.1038 114.4165 121.4771 121.9651 117.9236 120.0438 119.861 119.6935 120.4373 119.3621 118.5343 122.1035 119.9325 119.9691 120.0898 120.502 119.59 119.9073 120.2362 119.789 119.9736 125.0027 108.1594 126.8379 110.2808 110.264 104.5126 109.4481 111.1418 111.1154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 6 6 15 15 14 14 14 1 1 16 16 1 1 19 19 6 6 10 10 6 6 9 9 8 8 17 17 8 8 18 18 9 9 20 20 10 10 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 14 14 15 15 15 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 16 8 16 8 16 14 19 14 19 14 19 5 7 23 24 25 9 10 9 10 4 5 4 5 11 17 11 17 12 18 12 18 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -14.3059 -131.9369 125.4532 7.8222 -129.3391 113.0299 -56.4845 124.0976 174.4121 -5.0057 59.5597 -119.8582 0.41 -179.643 59.4653 -61.5193 178.9928 -106.9992 75.9893 1.9604 -175.0511 -179.4346 0.5111 -0.0561 179.8896 -174.0158 4.9437 2.9337 -178.1068 175.695 -4.15 -1.3762 178.7789 -2.6238 178.4451 178.4245 -0.5065 -0.4716 179.815 179.3676 -0.3458 0.783 -178.8301 179.7128 0.0997 0.7835 -179.6041 -179.5041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1615999999999 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AuxInfo=1/0/N:15,13,11,12,9,10,8,14,6,7,5,2,3,4,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:25SO1O1OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s9;s10;s11s12;s4s5s7;s4;s6;s9;s10;s7;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614502 0.000000 1.628082 2.830086 0.000000 4.023989 4.672716 4.857865 0.000000 3.201277 3.360856 4.650240 2.355370 0.000000 2.075754 3.050983 3.087310 4.625368 3.338506 0.000000 1.826310 2.814472 2.657695 2.257420 2.359795 2.968252 0.000000 2.934952 3.232759 4.098414 5.583006 3.789376 1.414586 4.050240 0.000000 3.922528 4.144611 4.740174 6.965708 5.215998 2.487249 5.295192 1.429688 0.000000 3.530983 3.350040 4.991427 5.427051 3.250995 2.435609 4.302579 1.428004 2.475380 0.000000 5.100969 4.985610 6.023774 7.991451 6.007372 3.758836 6.454032 2.454664 1.406671 2.845754 0.000000 4.793728 4.327940 6.208231 6.700193 4.418318 3.721768 5.665145 2.447113 2.833768 1.406808 2.458577 0.000000 5.458608 5.058595 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5.869719 6.712211 9.025735 7.088089 4.651432 7.411396 3.448732 2.171821 3.940787 1.095054 3.450410 2.183286 7.692262 9.711389 4.677150 2.509769 5.035214 8.193969 0.000000 5.498039 4.858488 7.004323 6.921478 4.574470 4.600105 6.166155 3.440300 3.928621 2.167780 3.449116 1.094947 2.180890 5.693177 7.055602 5.451527 5.026048 2.529459 7.184696 4.352861 0.000000 6.504655 5.980379 7.698624 8.850697 6.593488 5.333634 7.651794 3.922184 3.435893 3.442011 2.180463 2.182107 1.095555 7.528715 9.210385 5.821332 4.347266 4.363696 8.600516 2.511263 2.510865 0.000000 5.464894 5.582583 6.603480 2.132227 2.730812 5.929888 3.971162 6.509593 7.938500 5.880243 8.694738 6.878938 8.232036 2.712106 1.102696 6.764827 8.559200 4.800108 4.361723 9.783392 6.758184 9.049378 0.000000 5.478213 5.990934 6.572398 2.132076 2.753515 5.380581 3.983691 6.059106 7.451271 5.584293 8.266392 6.651094 7.920554 2.727002 1.102776 6.131211 8.007620 4.592104 4.367917 9.325357 6.658612 8.780562 1.800503 0.000000 6.067491 6.592413 6.886266 2.054525 3.822772 6.478969 4.311473 7.340072 8.746411 6.982350 9.672605 8.125738 9.400259 3.309661 1.098829 7.128818 9.204219 5.970781 4.336448 10.730899 8.151554 10.296187 1.815877 1.815656 0.000000 0.8354470 0.3220611 0.2578798 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= 175 175 175 175 175 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 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 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= 6555 NPrTT= 33240 LenC2= 5833 LenP2D= 18873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.82D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1117.45857532947 -1116.87657301426 0.582002315206 -1117.81199729118 -0.935424276919 -1117.95168931633 -0.139692025148 -1118.04825512730 -0.096565810967 -1118.09217524835 -0.043920121050 -1118.09804724204 -0.005871993690 -1118.09856664641 -0.000519404370 -1118.09865862491 -0.000091978502 -1118.09866665329 -0.000008028382 -1118.09866822607 -0.000001572776 -1118.09855418719 0.000114038881 -1118.09855418551 0.000000001680 -1118.09855438587 -0.000000200369 -1118.09855455247 -0.000000166592 -1118.09855456527 -0.000000012800 -1118.09855456626 -0.000000000997 -1118.09855456632 -0.000000000061 -1118.09855456636 -0.000000000031 -1118.09855457 19 1.115551068029e+03 -4.967769260052e+03 1.565172634032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.54172535e-01 -1.42072100e+00 -8.44606148e-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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005893942 -0.120707940 -0.078769198 0.056472610 0.033923470 0.191803155 -0.070671889 0.135523166 -0.110211858 -0.008652483 0.011617572 -0.010673191 0.046330411 -0.021222457 0.035257508 0.039735573 -0.020367567 -0.020738773 -0.038915890 -0.031129999 -0.000831661 -0.008282971 0.005501057 -0.001069338 -0.004246686 0.002764240 -0.000940102 -0.007092995 0.002464226 0.011290445 0.007636395 -0.003059962 -0.006804894 0.001937916 -0.002289418 0.007536365 0.007854375 -0.005821190 0.004360272 -0.034637100 0.025133806 -0.030881136 -0.006936146 -0.002567785 -0.001873133 -0.009516582 0.004220672 0.008605166 -0.001161549 0.002700819 -0.007171619 0.004470592 -0.000891594 -0.003787707 0.011170376 0.003435076 0.004119457 0.002736138 -0.000874808 -0.002864684 -0.000174004 -0.000726640 0.002914951 0.004520328 -0.003081338 0.001502650 0.000241625 -0.002896317 0.005273554 0.002486321 -0.005463496 0.000880748 -0.001198311 -0.006183596 0.003073026 0.191803155 0.038397360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.17610003063 -1118.17611570678 -0.000015676147 -1118.17610542152 0.000010285259 -1118.17611622148 -0.000010799961 -1118.17611665577 -0.000000434293 -1118.17611669177 -0.000000036000 -1118.17611669647 -0.000000004697 -1118.17611669712 -0.000000000650 -1118.17611669739 -0.000000000267 -1118.17611669739 -0.000000000002 -1118.17611669739 0.000000000000 -1118.17611670 11 1.113842264530e+03 -4.857041488194e+03 1.511719221993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 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 -88.314793 -18.816818 -18.790413 -18.786150 -18.765816 -14.059521 -14.056616 -10.068191 -9.966119 -9.958880 -9.934515 -9.931156 -9.929603 -9.924372 -9.921158 -7.904754 -5.924719 -5.924115 -5.920742 -1.026184 -0.993930 -0.944135 -0.902188 -0.862019 -0.854348 -0.782252 -0.697501 -0.685736 -0.672558 -0.629223 -0.573027 -0.564442 -0.551957 -0.508866 -0.492910 -0.476396 -0.454782 -0.451646 -0.434706 -0.419956 -0.415450 -0.411554 -0.400700 -0.396436 -0.386920 -0.377958 -0.352072 -0.338947 -0.325144 -0.322160 -0.290508 -0.284657 -0.277738 -0.266314 -0.264133 -0.261008 -0.251034 -0.246291 -0.245783 -0.218763 -0.151407 -0.074250 -0.055892 -0.049051 -0.037741 -0.018986 0.013470 0.042055 0.053777 0.073720 0.081382 0.091271 0.095676 0.116318 0.126955 0.135436 0.144940 0.163681 0.167400 0.180680 0.185499 0.208289 0.217984 0.219783 0.227207 0.256247 0.260165 0.264083 0.269844 0.284130 0.297644 0.307751 0.315026 0.317804 0.327405 0.343077 0.344382 0.358931 0.371733 0.379289 0.380260 0.390849 0.393132 0.398557 0.411143 0.427887 0.440077 0.449288 0.459766 0.467282 0.494680 0.509587 0.513886 0.532917 0.576314 0.583419 0.596535 0.599759 0.611674 0.632002 0.639383 0.648101 0.653000 0.681774 0.690953 0.704231 0.731519 0.740503 0.770649 0.781277 0.793877 0.799582 0.819913 0.837881 0.855261 0.860665 0.879937 0.892932 0.910633 0.966291 0.976473 0.987404 1.000341 1.035818 1.039226 1.048478 1.084132 1.109992 1.141064 1.175867 1.262724 1.320016 1.374584 1.382086 1.417057 1.491106 1.567266 1.658082 1.706414 5.039436 5.051564 5.084844 7.243506 22.262560 22.312085 22.492133 22.519044 22.536745 22.607466 22.653545 22.752311 31.435393 31.482195 41.398458 41.418416 41.488150 41.526248 191.458485 121.098371 29.116572 29.118169 29.118870 29.117215 22.044699 22.047216 15.960455 15.956216 15.958800 15.954994 15.956290 15.955928 15.955744 15.954158 18.408484 17.470906 17.475343 17.480247 2.422594 2.608438 2.800950 2.863794 1.885719 2.171364 1.571959 1.618709 2.014555 1.741926 2.470900 1.446113 1.755586 1.657710 1.832468 1.232162 1.912598 1.434237 1.900395 1.422346 1.633586 2.140258 2.155196 1.521524 1.358704 1.649100 1.355897 1.126189 1.437156 1.695053 1.797367 1.661467 2.059985 1.943217 2.171055 2.300711 2.224442 2.157711 1.307304 2.436390 1.875615 2.785554 3.096243 1.485424 2.627206 1.965394 2.737122 2.840455 1.982123 1.431058 1.523312 1.600954 1.514076 1.411794 1.173983 1.186262 2.022523 1.439845 1.333500 1.110904 1.646079 1.766840 1.273689 1.179797 1.254996 1.573181 1.463752 1.303181 1.662297 2.094216 1.960813 1.541486 1.581678 1.697256 1.418297 1.420031 2.100038 1.827479 1.698150 1.740981 2.024493 1.909518 1.854849 1.626971 2.243919 2.220863 2.247908 2.310205 2.044289 1.994891 1.942972 2.616837 3.014695 2.368571 2.578240 2.482524 2.265492 3.184908 1.926761 2.207130 2.352213 1.996750 2.715983 2.372500 2.595722 2.469527 2.762279 2.664619 2.746580 2.639200 2.603019 2.639325 2.732325 2.770928 2.909270 2.799919 2.874567 2.853211 2.928616 3.021693 2.812188 2.926294 2.918953 2.800168 2.656551 2.782774 2.740883 2.746349 2.673188 3.407228 2.586894 2.744381 3.829963 4.655468 3.721412 3.176913 3.152081 4.549030 5.117331 5.175725 13.828844 13.871356 13.852352 29.658094 57.410377 57.396096 57.391687 57.408892 57.405338 57.390736 57.396135 57.381170 80.072442 80.068769 105.856517 105.854356 105.848408 105.844228 495.226401 1.113842264530D+03 PT3126.900S 2018-04-14T16:11:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N N C C C C C C C C H H H H H H H H H H 1.302283 -0.473196 -0.558374 -0.281993 -0.223362 -0.794809 -0.696281 0.549221 -0.428477 -0.258938 -0.197600 -0.262354 -0.258285 0.388894 -0.495570 0.364282 0.223119 0.285150 0.391945 0.229678 0.233982 0.233186 0.245616 0.245271 0.236610 0.00000 -14.05952 -14.05662 -10.06819 -9.96612 -9.95888 -9.93452 -9.93116 -9.92960 -9.92437 -9.92116 -7.90475 -5.92472 -5.92412 -5.92074 -1.02618 -0.99393 -0.94413 -0.90219 -0.86202 -0.85435 -0.78225 -0.69750 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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 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 N 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 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 0.74116 1.22718 0.97966 1.00397 1.18182 0.54470 1.79507 1.79569 1.79675 0.21041 0.20975 0.20851 0.66355 0.67569 0.70204 0.45488 0.43031 0.30533 1.13290 0.85882 0.98825 1.01451 1.14973 1.19557 0.90216 0.44383 0.46704 0.31887 1.13289 0.85887 0.98295 1.01394 1.17091 1.01749 1.06468 0.48422 0.38436 0.42674 1.13240 0.85932 0.95205 0.88426 1.07662 1.10222 1.23802 0.28977 0.31205 0.44370 1.13251 0.85920 0.97283 0.85519 1.13675 1.17182 1.07919 0.31873 0.38116 0.36755 1.15999 0.83012 0.88625 0.92298 1.02423 0.92925 0.90029 0.25614 0.39066 0.17787 1.15928 0.83103 0.81956 0.81147 0.92487 1.00857 1.13509 0.28619 0.26399 0.42252 1.17441 0.81409 0.76792 0.34923 0.84178 0.83049 0.89762 -0.09442 0.10929 -0.00263 1.17442 0.81407 0.75615 0.54229 0.91141 0.80390 0.88664 0.04450 0.20866 0.20877 1.17443 0.81398 0.76381 0.55814 0.96921 0.76151 0.86428 0.12556 0.15626 0.09825 1.17442 0.81416 0.75816 0.51640 0.93265 0.80065 0.87193 0.09073 0.17090 0.06443 1.17442 0.81415 0.75743 0.52779 0.91019 0.80235 0.89264 -0.05303 0.21315 0.17251 1.17445 0.81415 0.76089 0.53607 0.94123 0.78156 0.86501 0.10859 0.16643 0.07114 1.17454 0.81448 0.80695 0.10295 0.82202 0.83367 0.80585 0.05544 0.05272 0.11315 1.17438 0.81435 0.75262 0.67241 0.96705 0.74815 0.91051 0.19782 0.09061 0.16583 0.49483 0.21940 0.51314 0.25308 0.50293 0.17196 0.47396 0.14278 0.51454 0.24967 0.51435 0.24709 0.51473 0.24855 0.50986 0.24413 0.51014 0.24579 0.51270 0.25041 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 S O O O O N N C C C C C C C C H H H H H H H H H H 1.073530 -0.471678 -0.537044 -0.290406 -0.274930 -0.477777 -0.662566 0.312235 -0.350810 -0.285423 -0.194424 -0.211590 -0.219536 0.418214 -0.493735 0.285763 0.233782 0.325117 0.383259 0.235786 0.238552 0.236713 0.246010 0.244067 0.236891 0.00000 3.72779334e-01 -1.38191864e+00 -5.11491547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9475 -3.5125 -1.3001 3.8634 -68.7444 -102.2463 -91.5882 6.6835 -6.0010 -5.4299 18.7819 -14.7200 -4.0619 6.6835 -6.0010 -5.4299 28.5517 -38.7347 39.4246 -12.5305 -33.7682 28.4038 14.7224 -5.9697 36.7210 -7.7972 -3197.9992 -1173.3803 -588.9405 63.4338 133.1751 69.5660 226.0912 184.4906 184.4973 -723.9950 -678.6500 -313.3004 -30.0807 39.7936 19.0450 0 -1118.1761167 3.954E-9 3.186E-5 13.9638542,-10.9439403,-3.0199139,4.9690115,-4.4616148,-4.0370332 C01 [X(C8H10N2O4S1)] 0.3727793 -1.3819186 -0.5114915 @ 0.000009051 0.000084963 -0.000069974 0.000026551 0.000016891 0.000017835 0.000032629 -0.000048970 0.000064827 0.000016316 0.000019151 -0.000017892 -0.000055613 0.000060097 -0.000031911 -0.000008525 -0.000001115 -0.000002217 -0.000097687 -0.000002238 -0.000062888 0.000054832 -0.000026587 0.000031717 -0.000034869 0.000003417 -0.000009600 -0.000011810 0.000024234 -0.000025070 0.000005626 -0.000006044 0.000002079 0.000005073 -0.000004566 0.000011620 0.000005930 -0.000022757 0.000004845 0.000049258 -0.000112759 0.000080143 -0.000000214 0.000008457 0.000000944 0.000007740 -0.000006757 -0.000028704 0.000008753 0.000004538 0.000001701 0.000003010 -0.000016763 0.000006137 0.000003019 0.000021998 0.000019172 0.000001042 -0.000011211 -0.000005569 -0.000006378 -0.000001051 0.000006158 -0.000000041 -0.000006847 0.000000451 -0.000006414 0.000009816 0.000006714 -0.000004167 0.000005116 -0.000001119 -0.000003112 0.000008987 0.000000600 220.1615999999999 AuxInfo=1/0/N:15,13,11,12,9,10,8,14,6,7,5,2,3,4,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:25SO1O1OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s9;s10;s11s12;s4s5s7;s4;s6;s9;s10;s7;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000288324 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1615999999999 0 1 AuxInfo=1/0/N:15,13,11,12,9,10,8,14,6,7,5,2,3,4,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:25SO1O1OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s9;s10;s11s12;s4s5s7;s4;s6;s9;s10;s7;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19165.inp" -scrdir="/scratch/" chk=000288324-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 000288324 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 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| 0.000130 0.000047 0.031534 0.010048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.547783e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.3038752867 178 412 178 60 60 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 0 220.1615999999999 AuxInfo=1/0/N:15,13,11,12,9,10,8,14,6,7,5,2,3,4,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:25SO1O1OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s9;s10;s11s12;s4s5s7;s4;s6;s9;s10;s7;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614502 0.000000 1.628081 2.830086 0.000000 4.023989 4.672715 4.857865 0.000000 3.201278 3.360856 4.650241 2.355370 0.000000 2.075755 3.050983 3.087310 4.625368 3.338506 0.000000 1.826310 2.814472 2.657695 2.257420 2.359795 2.968252 0.000000 2.934952 3.232758 4.098413 5.583005 3.789376 1.414586 4.050240 0.000000 3.922528 4.144611 4.740174 6.965708 5.215998 2.487248 5.295191 1.429688 0.000000 3.530983 3.350040 4.991427 5.427050 3.250994 2.435609 4.302579 1.428004 2.475380 0.000000 5.100970 4.985610 6.023775 7.991451 6.007372 3.758836 6.454032 2.454664 1.406672 2.845754 0.000000 4.793728 4.327940 6.208231 6.700193 4.418318 3.721768 5.665144 2.447114 2.833769 1.406808 2.458577 0.000000 5.458608 5.058595 6.655822 7.878468 5.678909 4.238426 6.609119 2.826631 2.445383 2.452164 1.417968 1.417584 0.000000 2.844786 3.404953 3.991922 1.401926 1.252299 3.417557 1.385559 4.265182 5.657277 4.102733 6.653088 5.397934 6.545034 0.000000 5.266053 5.701962 6.268554 1.482331 2.757904 5.588811 3.620710 6.349323 7.768494 5.915567 8.642476 7.037225 8.325314 2.428558 0.000000 2.443892 3.635790 2.876875 5.250757 4.280872 1.044840 3.466146 2.046889 2.570963 3.328471 3.965218 4.488023 4.742887 4.163904 6.324337 0.000000 4.075859 4.551534 4.514773 7.354368 5.864257 2.735010 5.533938 2.191715 1.097660 3.467087 2.178989 3.931255 3.443989 6.106747 8.289900 2.374343 0.000000 3.372355 3.192629 4.955256 4.509118 2.234489 2.630455 3.701955 2.175201 3.456692 1.094832 3.940165 2.194280 3.457101 3.230951 4.888712 3.656759 4.356126 0.000000 2.435832 3.545363 2.633255 2.401719 3.264620 3.685762 1.024895 4.895131 6.051899 5.281377 7.284847 6.654965 7.543395 2.110252 3.881240 3.958713 6.147339 4.715601 0.000000 5.966718 5.869720 6.712211 9.025735 7.088089 4.651432 7.411396 3.448733 2.171822 3.940787 1.095054 3.450410 2.183286 7.692262 9.711390 4.677151 2.509770 5.035214 8.193968 0.000000 5.498039 4.858488 7.004323 6.921478 4.574469 4.600105 6.166155 3.440300 3.928621 2.167780 3.449115 1.094947 2.180889 5.693177 7.055602 5.451527 5.026048 2.529458 7.184696 4.352861 0.000000 6.504655 5.980379 7.698624 8.850696 6.593488 5.333634 7.651794 3.922184 3.435893 3.442011 2.180462 2.182106 1.095555 7.528715 9.210385 5.821332 4.347266 4.363696 8.600516 2.511264 2.510864 0.000000 5.464895 5.582583 6.603480 2.132228 2.730812 5.929889 3.971162 6.509593 7.938500 5.880242 8.694739 6.878938 8.232036 2.712106 1.102696 6.764827 8.559200 4.800108 4.361724 9.783393 6.758184 9.049377 0.000000 5.478213 5.990933 6.572397 2.132076 2.753515 5.380581 3.983691 6.059106 7.451270 5.584292 8.266392 6.651093 7.920554 2.727001 1.102776 6.131211 8.007620 4.592104 4.367917 9.325357 6.658611 8.780561 1.800503 0.000000 6.067491 6.592413 6.886266 2.054525 3.822772 6.478969 4.311474 7.340071 8.746411 6.982349 9.672605 8.125738 9.400259 3.309660 1.098828 7.128818 9.204219 5.970781 4.336448 10.730899 8.151554 10.296186 1.815878 1.815656 0.000000 C8H10N2O4S 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 0 220.1615999999999 AuxInfo=1/0/N:15,13,11,12,9,10,8,14,6,7,5,2,3,4,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:25SO1O1OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s8;s8;s9;s10;s11s12;s4s5s7;s4;s6;s9;s10;s7;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8354469 0.3220611 0.2578798 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= 6555 NPrTT= 33240 LenC2= 5833 LenP2D= 18873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.82D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1117.47872388856 -1117.62293395260 -0.144210064041 -1117.34926823110 0.273665721504 -1115.46636130302 1.882906928084 -1115.46637628393 -0.000014980915 -1116.16281107613 -0.696434792204 -1113.37476741080 2.788043665330 -1108.40432678669 4.970440624110 -1117.10044823593 -8.696121449233 -1112.10951836938 4.990929866549 -1117.80605115274 -5.696532783362 -1117.89339331347 -0.087342160733 -1118.03184121051 -0.138447897034 -1118.16819116765 -0.136349957145 -1118.17477092882 -0.006579761170 -1118.17592254772 -0.001151618898 -1118.17603753406 -0.000114986336 -1118.17609520817 -0.000057674116 -1118.17611324598 -0.000018037809 -1118.17612541237 -0.000012166388 -1118.17612676204 -0.000001349666 -1118.17612701680 -0.000000254761 -1118.17612733069 -0.000000313888 -1118.17612734927 -0.000000018588 -1118.17612735400 -0.000000004724 -1118.17612735415 -0.000000000155 -1118.17612735422 -0.000000000065 -1118.17612735421 0.000000000010 -1118.17612735 28 1.113842065484e+03 -4.857041183177e+03 1.511719115052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781531. 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= 15931 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= 9.08D-15 1.28D-09 XBig12= 1.07D+03 2.69D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 2.67D+02 3.51D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 2.01D+00 2.96D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 1.60D-03 4.60D-03. 64 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 2.78D-07 4.41D-05. 9 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 2.70D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 3.58D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.894 -30.260 157.966 -1.569 -13.931 93.483 502.927 -165.077 417.858 -14.885 -34.305 237.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.600S 2018-04-14T16:16:31.000+02:00 -88.31481 -18.81682 -18.79042 -18.78615 -18.76582 -14.05953 -14.05661 -10.06819 -9.96611 -9.95888 -9.93452 -9.93116 -9.92960 -9.92437 -9.92116 -7.90476 -5.92473 -5.92412 -5.92075 -1.02618 -0.99393 -0.94413 -0.90219 -0.86202 -0.85435 -0.78225 -0.69750 -0.68574 -0.67256 -0.62922 -0.57303 -0.56444 -0.55196 -0.50887 -0.49291 -0.47639 -0.45478 -0.45165 -0.43470 -0.41995 -0.41545 -0.41155 -0.40070 -0.39644 -0.38692 -0.37796 -0.35207 -0.33895 -0.32514 -0.32216 -0.29051 -0.28465 -0.27774 -0.26632 -0.26413 -0.26101 -0.25104 -0.24629 -0.24578 -0.21876 -0.15141 -0.07425 -0.05589 -0.04905 -0.03774 -0.01900 0.01345 0.04206 0.05378 0.07372 0.08138 0.09127 0.09568 0.11631 0.12695 0.13543 0.14495 0.16368 0.16740 0.18068 0.18550 0.20829 0.21799 0.21980 0.22721 0.25625 0.26014 0.26408 0.26985 0.28414 0.29768 0.30778 0.31501 0.31781 0.32741 0.34308 0.34439 0.35893 0.37175 0.37929 0.38026 0.39086 0.39312 0.39856 0.41116 0.42786 0.44007 0.44928 0.45977 0.46731 0.49465 0.50958 0.51389 0.53293 0.57632 0.58342 0.59654 0.59976 0.61168 0.63201 0.63941 0.64810 0.65302 0.68179 0.69096 0.70423 0.73151 0.74051 0.77064 0.78126 0.79385 0.79960 0.81991 0.83788 0.85521 0.86065 0.87995 0.89292 0.91064 0.96629 0.97647 0.98742 1.00032 1.03581 1.03922 1.04848 1.08413 1.10997 1.14104 1.17586 1.26274 1.32002 1.37455 1.38209 1.41706 1.49111 1.56723 1.65808 1.70642 5.03942 5.05155 5.08483 7.24347 22.26256 22.31209 22.49213 22.51904 22.53674 22.60747 22.65354 22.75231 31.43539 31.48219 41.39845 41.41841 41.48815 41.52624 191.45847 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 S O O O O N N C C C C C C C C H H H H H H H H H H 1.073295 -0.471618 -0.537022 -0.290423 -0.274905 -0.477729 -0.662550 0.312413 -0.350845 -0.285477 -0.194467 -0.211617 -0.219495 0.418246 -0.493726 0.285755 0.233766 0.325119 0.383273 0.235796 0.238552 0.236701 0.246008 0.244064 0.236887 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 S O O O O N N C C C C C C C C 1.073295 -0.471618 -0.537022 -0.290423 -0.274905 -0.191974 -0.279277 0.312413 -0.117079 0.039642 0.041329 0.026935 0.017205 0.418246 0.233233 0.00000 3.57316946e-01 -1.03389001e+00 -1.05523137e+00 2.34893618e+02 -3.02600254e+01 1.57966187e+02 -1.56856037e+00 -1.39306390e+01 9.34829644e+01 -8.0278 -5.9175 -4.3007 -0.0005 0.0013 0.0018 35.8909 44.8370 67.4685 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 35.8667 44.8325 67.4641 71.4098 77.7894 94.0204 103.2691 133.5378 143.1958 162.4304 182.9557 237.5748 255.6077 301.2645 305.4258 381.4743 396.4186 407.6146 425.8280 499.7865 507.0452 561.5809 608.7497 647.1831 684.8198 695.8883 699.1327 777.3753 813.5824 821.7193 841.6416 870.1053 890.0738 937.6463 961.5605 983.2223 985.7598 1013.6634 1020.7770 1027.4695 1084.5318 1115.2840 1125.5212 1152.3015 1173.5292 1186.3679 1201.6574 1235.6118 1337.6340 1341.8413 1396.1554 1428.7830 1448.8693 1452.0148 1467.7074 1469.1171 1571.2896 1594.7685 1652.5893 3006.5078 3110.2450 3122.0693 3137.3750 3150.4079 3151.3751 3160.6755 3172.0025 3296.9915 3535.6869 4.2853 5.6265 1.9530 2.7767 3.8625 4.2102 6.2944 3.8519 8.5738 7.0088 6.5810 11.4145 6.4106 6.0497 6.1042 3.8018 6.8434 3.5334 5.4909 3.6777 1.2132 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