Gaussian 09 GINC-KIMIK2080 CBGUSER 000290120 EM64L-G09RevD.01 12-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 232.23849999999987 0 1 AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;;s5;s1s2s5;;s2s6s8;s1;s8;s8;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18020.inp" -scrdir="/scratch/" chk=000290120.chk nprocshared=4 mem=3GB #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 000290120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 5 5 6 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 3 4 7 10 7 9 6 7 9 9 11 12 16 17 18 13 19 14 20 15 21 15 22 23 1.4479 1.4427 1.765 1.7364 1.721 1.7561 1.334 1.3328 1.3471 1.4523 1.4081 1.4071 1.1009 1.102 1.1051 1.3963 1.0933 1.3961 1.0899 1.3984 1.0901 1.3995 1.0899 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 7 6 5 1 1 2 9 9 11 2 2 6 1 1 1 16 16 17 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 7 10 7 10 10 9 7 9 2 5 5 11 12 12 6 8 8 16 17 18 17 18 18 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23 118.9738 104.7988 109.657 107.4525 110.0072 104.8962 88.7785 114.3427 114.0557 126.2916 121.4723 112.2294 119.3468 120.8646 119.7886 110.5936 122.6412 126.7598 113.4946 112.7272 114.0919 105.563 105.4712 104.6484 119.9186 119.7363 120.3447 119.7908 120.8465 119.3591 120.1711 119.7687 120.06 120.3049 119.7768 119.9182 120.0231 120.0181 119.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 3 4 4 10 10 3 3 3 4 4 4 7 7 7 9 9 7 7 7 6 6 5 5 11 11 12 12 9 9 12 12 9 9 11 11 8 8 19 19 8 8 20 20 11 11 21 21 12 12 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 9 9 6 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 5 2 5 2 5 16 17 18 16 17 18 16 17 18 1 5 6 8 9 1 2 2 8 2 6 2 6 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 23 -38.3507 142.663 89.1134 -89.8729 -153.8377 27.176 -27.6035 92.3476 -148.4672 -160.251 -40.2999 78.8853 84.4632 -155.5858 -36.4006 -179.1805 -0.1144 0.0755 179.2859 -0.0698 179.2464 0.129 -0.0204 -179.1904 -152.8117 26.2656 27.2694 -153.6533 179.4787 -0.7563 -0.6015 179.1635 -179.51 1.1829 0.5714 -178.7357 0.2098 -179.8957 -179.5537 0.3408 -0.1508 179.9831 179.1666 -0.6994 0.2128 -179.947 -179.6813 0.1589 -0.2427 179.917 179.6232 -0.2171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 32722 LenC2= 5660 LenP2D= 18180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.77D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00224 0.00838 0.01359 0.01753 0.01864 0.02017 0.02055 0.02088 0.02100 0.02103 0.02115 0.02123 0.02129 0.03007 0.04583 0.06924 0.07070 0.08314 0.09344 0.11697 0.12547 0.14059 0.15990 0.16000 0.16001 0.16002 0.16010 0.16044 0.16210 0.17432 0.22001 0.22004 0.23483 0.23563 0.24860 0.25104 0.25314 0.25702 0.27031 0.30333 0.31260 0.32715 0.33451 0.33476 0.34063 0.34475 0.34808 0.34826 0.34834 0.34891 0.39007 0.41315 0.41620 0.44826 0.45638 0.45924 0.46587 0.49753 0.53898 0.59639 0.71494 0.97913 RFO step: Lambda=-2.11511081D-07. 1 2 0.00080707 0.00000090 0.00000062 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.08155 3.07336 3.62631 3.61834 3.40924 3.50150 2.65748 2.49552 2.54184 2.76685 2.69367 2.68690 2.07518 2.07648 2.07526 2.65989 2.06753 2.66296 2.07263 2.67563 2.06930 2.67357 2.06890 2.06979 2.11466 1.84284 1.92322 1.89777 1.89435 1.75650 1.46070 1.96110 1.97675 2.12709 2.11295 2.04176 2.07413 2.12652 2.08254 1.98439 2.13756 2.16123 1.85634 1.82484 1.85231 1.96836 1.97160 1.97560 2.09549 2.07374 2.11396 2.09950 2.09951 2.08418 2.10040 2.08830 2.09448 2.09698 2.08968 2.09653 2.09146 2.09657 2.09516 -0.49907 2.70082 1.79503 -1.28827 -2.50004 0.69985 -0.76035 1.32612 -2.86422 -3.11334 -1.02687 1.06598 1.17913 -3.01758 -0.92474 -3.08508 0.00048 -0.00671 3.13878 -0.01083 3.09157 0.00552 0.01129 -3.13426 3.13521 -0.00209 -0.00698 3.13890 3.14154 0.00121 0.00053 -3.13980 3.14127 -0.00172 -0.00092 3.13927 0.00023 -3.14070 3.14054 -0.00039 0.00056 3.14107 -3.13965 0.00086 -0.00060 -3.14117 3.14032 -0.00024 0.00021 3.14077 -3.14030 0.00026 0.00004 -0.00001 -0.00019 -0.00003 0.00005 0.00010 -0.00008 0.00013 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00007 0.00000 0.00002 0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00018 -0.00098 0.00005 -0.00049 0.00007 0.00023 0.00034 0.00006 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00009 -0.00002 -0.00010 0.00002 -0.00003 0.00030 0.00011 -0.00031 0.00015 -0.00009 -0.00010 0.00019 0.00000 0.00000 0.00000 -0.00014 0.00013 0.00000 -0.00003 -0.00025 0.00016 0.00004 0.00001 0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00123 -0.00128 -0.00135 -0.00139 -0.00123 -0.00128 0.00105 0.00096 0.00098 0.00129 0.00120 0.00121 0.00114 0.00104 0.00106 -0.00007 -0.00003 -0.00006 0.00010 -0.00016 0.00015 0.00011 0.00014 -0.00003 0.00002 0.00020 0.00008 0.00025 0.00001 0.00003 -0.00005 -0.00003 -0.00004 -0.00007 0.00001 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00001 0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00047 -0.00018 0.00017 0.00027 -0.00023 0.00010 -0.00005 -0.00009 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00008 0.00011 -0.00009 -0.00002 -0.00013 0.00030 -0.00006 0.00022 -0.00007 0.00007 0.00008 -0.00014 0.00005 -0.00009 0.00004 0.00006 0.00003 -0.00008 0.00018 -0.00014 0.00009 -0.00011 0.00008 -0.00006 -0.00003 -0.00001 0.00004 -0.00002 -0.00007 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00029 -0.00038 -0.00033 -0.00042 -0.00035 -0.00044 -0.00109 -0.00121 -0.00131 -0.00080 -0.00092 -0.00102 -0.00086 -0.00098 -0.00108 0.00007 0.00016 0.00009 0.00078 0.00042 -0.00027 -0.00036 -0.00030 -0.00101 0.00139 0.00215 0.00143 0.00220 -0.00005 0.00002 -0.00009 -0.00003 0.00012 0.00008 0.00016 0.00012 -0.00001 0.00007 -0.00008 0.00000 -0.00013 -0.00009 -0.00009 -0.00005 0.00004 0.00005 -0.00004 -0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00009 0.00009 -0.00146 -0.00013 -0.00031 0.00035 0.00000 0.00044 0.00001 -0.00006 0.00003 0.00004 -0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00018 0.00009 -0.00019 0.00000 -0.00016 0.00061 0.00004 -0.00009 0.00008 -0.00002 -0.00003 0.00005 0.00005 -0.00010 0.00005 -0.00008 0.00016 -0.00008 0.00015 -0.00039 0.00025 -0.00008 0.00009 -0.00001 -0.00005 -0.00002 0.00007 -0.00001 -0.00011 0.00012 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00152 -0.00165 -0.00168 -0.00181 -0.00158 -0.00171 -0.00004 -0.00025 -0.00034 0.00050 0.00028 0.00020 0.00028 0.00007 -0.00002 0.00000 0.00013 0.00003 0.00088 0.00026 -0.00012 -0.00025 -0.00017 -0.00103 0.00141 0.00235 0.00151 0.00245 -0.00004 0.00005 -0.00014 -0.00006 0.00007 0.00001 0.00018 0.00011 0.00004 0.00010 -0.00004 0.00002 -0.00012 -0.00007 -0.00005 -0.00001 0.00002 0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00004 3.08164 3.07345 3.62485 3.61821 3.40893 3.50185 2.65748 2.49596 2.54185 2.76679 2.69370 2.68694 2.07515 2.07650 2.07521 2.65990 2.06753 2.66295 2.07266 2.67566 2.06931 2.67361 2.06891 2.06980 2.11448 1.84292 1.92303 1.89777 1.89419 1.75711 1.46074 1.96102 1.97683 2.12707 2.11292 2.04182 2.07418 2.12642 2.08259 1.98431 2.13771 2.16115 1.85649 1.82445 1.85256 1.96828 1.97168 1.97558 2.09544 2.07372 2.11403 2.09948 2.09940 2.08430 2.10042 2.08829 2.09448 2.09696 2.08968 2.09655 2.09149 2.09654 2.09516 -0.50059 2.69916 1.79335 -1.29008 -2.50162 0.69814 -0.76039 1.32587 -2.86456 -3.11284 -1.02659 1.06617 1.17941 -3.01752 -0.92476 -3.08508 0.00061 -0.00668 3.13966 -0.01056 3.09144 0.00527 0.01113 -3.13529 3.13661 0.00026 -0.00547 3.14136 3.14151 0.00126 0.00039 -3.13986 3.14134 -0.00171 -0.00075 3.13939 0.00027 -3.14059 3.14049 -0.00037 0.00044 3.14100 -3.13971 0.00085 -0.00058 -3.14113 3.14028 -0.00027 0.00023 3.14078 -3.14033 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000029 0.004537 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.042501e-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 1 1 1 1 2 2 5 5 6 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 3 4 7 10 7 9 6 7 9 9 11 12 16 17 18 13 19 14 20 15 21 15 22 23 1.6307 1.6264 1.919 1.9147 1.8041 1.8529 1.4063 1.3206 1.3451 1.4642 1.4254 1.4218 1.0981 1.0988 1.0982 1.4076 1.0941 1.4092 1.0968 1.4159 1.095 1.4148 1.0948 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 7 6 5 1 1 2 9 9 11 2 2 6 1 1 1 16 16 17 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 7 10 7 10 10 9 7 9 2 5 5 11 12 12 6 8 8 16 17 18 17 18 18 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23 121.161 105.5868 110.1924 108.7344 108.5384 100.6399 83.6919 112.363 113.2597 121.8732 121.0628 116.9845 118.8388 121.8404 119.3208 113.6973 122.4729 123.8294 106.3606 104.5557 106.1297 112.7788 112.9641 113.1933 120.0625 118.8166 121.1208 120.2922 120.2931 119.4147 120.3443 119.6508 120.0049 120.1481 119.7297 120.1221 119.832 120.1244 120.0436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 3 3 4 4 10 10 3 3 3 4 4 4 7 7 7 9 9 7 7 7 6 6 5 5 11 11 12 12 9 9 12 12 9 9 11 11 8 8 19 19 8 8 20 20 11 11 21 21 12 12 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 9 9 6 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 5 2 5 2 5 16 17 18 16 17 18 16 17 18 1 5 6 8 9 1 2 2 8 2 6 2 6 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 -28.5947 154.7454 102.8474 -73.8125 -143.2417 40.0984 -43.5651 75.9808 -164.1078 -178.3812 -58.8353 61.076 67.5593 -172.8948 -52.9834 -176.762 0.0275 -0.3843 179.8389 -0.6204 177.1337 0.3165 0.6471 -179.5796 179.634 -0.1199 -0.4001 179.846 179.9972 0.0692 0.0305 -179.8975 179.9813 -0.0986 -0.053 179.8671 0.0131 -179.9486 179.9394 -0.0223 0.0319 179.9701 -179.8889 0.0493 -0.0346 -179.9755 179.927 -0.0139 0.012 179.953 -179.9259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.23849999999987 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 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AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;;s5;s1s2s5;;s2s6s8;s1;s8;s8;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.254734 0.000000 1.630687 3.397503 0.000000 1.626352 4.157843 2.837034 0.000000 2.835741 2.675950 4.024086 3.525853 0.000000 4.094132 2.691822 5.061215 4.753154 1.406276 0.000000 1.918961 1.804091 2.832523 2.886553 1.320572 2.265980 0.000000 5.774437 2.913795 6.231506 6.486158 3.696678 2.479077 3.889554 0.000000 4.344233 1.852915 4.940411 5.098027 2.298003 1.345085 2.439971 1.464152 0.000000 1.914745 4.572700 2.912198 2.879485 3.207737 4.556267 2.950505 6.636203 5.196347 0.000000 6.770868 4.219844 7.415350 7.403734 4.300591 2.903510 4.853622 1.425426 2.487756 7.388314 0.000000 6.426412 3.228711 6.573067 7.165263 4.812172 3.766524 4.680007 1.421848 2.522285 7.507592 2.457332 0.000000 8.116020 5.367789 8.663444 8.739222 5.705597 4.310794 6.201125 2.454222 3.781680 8.775085 1.407554 2.826894 0.000000 7.834094 4.634484 7.958962 8.540995 6.101475 4.933906 6.068978 2.455350 3.807099 8.877452 2.830802 1.409177 2.449360 0.000000 8.586649 5.541842 8.907212 9.248965 6.479380 5.156016 6.720409 2.836937 4.300774 9.445180 2.449404 2.447455 1.415884 1.414793 0.000000 2.461037 4.527756 2.980372 3.774907 3.418443 4.604548 3.130176 6.511690 5.143828 1.098135 7.273710 7.328891 8.618685 8.667110 9.245656 0.000000 2.435409 5.463849 3.204390 3.024008 4.229651 5.606822 3.891916 7.677776 6.227189 1.098828 8.457586 8.504891 9.847367 9.889900 10.498669 1.829672 0.000000 2.457759 4.753002 3.782113 3.067210 2.785895 4.119493 2.983342 6.423652 5.002593 1.098180 6.996732 7.455080 8.398851 8.785136 9.205579 1.831097 1.834097 0.000000 6.623892 4.529748 7.467389 7.198736 3.923984 2.544493 4.746985 2.175383 2.678676 7.018426 1.094089 3.442393 2.184059 3.924763 3.447666 6.954569 8.084922 6.489015 0.000000 6.015520 2.765558 5.937756 6.786418 4.890129 4.106178 4.458178 2.190403 2.763500 7.267055 3.455578 1.096789 3.923647 2.169532 3.437197 7.083854 8.200272 7.364078 4.352576 0.000000 8.926768 6.342964 9.575656 9.506184 6.363391 4.958210 7.011701 3.445137 4.655461 9.449862 2.169170 3.921919 1.095026 3.442028 2.180474 9.303473 10.527017 8.979939 2.514796 5.018668 0.000000 8.465654 5.214457 8.418216 9.178615 6.983232 5.898489 6.801317 3.445386 4.690462 9.616013 3.925615 2.171303 3.442796 1.094813 2.180574 9.380946 10.595412 9.611730 5.019562 2.490772 4.348628 0.000000 9.676216 6.602829 9.964097 10.326290 7.564558 6.227614 7.814514 3.932224 5.396030 10.533745 3.440812 3.439221 2.181973 2.180124 1.095287 10.316185 11.589904 10.287748 4.353945 4.339204 2.513179 2.512586 0.000000 1.5404655 0.2102787 0.1944715 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 32722 LenC2= 5610 LenP2D= 17863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1402.04324640169 -1401.58128215717 0.461964244520 -1402.40493750741 -0.823655350234 -1402.50417182107 -0.099234313661 -1402.57710510929 -0.072933288224 -1402.59428718517 -0.017182075881 -1402.59854159707 -0.004254411899 -1402.59878642846 -0.000244831388 -1402.59885614352 -0.000069715064 -1402.59886176638 -0.000005622857 -1402.59886395295 -0.000002186573 -1402.59880491063 0.000059042321 -1402.59880489531 0.000000015324 -1402.59880495720 -0.000000061893 -1402.59880510869 -0.000000151489 -1402.59880513092 -0.000000022234 -1402.59880513149 -0.000000000565 -1402.59880513161 -0.000000000118 -1402.59880513161 -0.000000000007 -1402.59880513163 -0.000000000016 -1402.59880513 20 1.399826639876e+03 -5.672581181545e+03 1.686612297075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74090892e+00 -4.99889353e-01 -8.36857230e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.045009430 -0.092107313 -0.055543118 -0.003078169 0.065625790 0.003105968 0.026977952 0.161081048 -0.103483262 0.047776837 -0.003091571 0.192022858 0.038357728 -0.013206559 0.002008191 -0.041154363 -0.018859812 -0.002005896 -0.035626685 -0.036336387 -0.007727912 0.007915149 -0.003185820 -0.000234015 -0.000786473 -0.015604732 -0.000811840 0.034497984 -0.071761596 -0.040182071 0.002494244 -0.011490383 0.002921366 0.001457852 0.006797970 -0.001437807 -0.004210608 -0.008932045 0.003274095 -0.003109176 0.009880434 -0.003623468 -0.011672971 0.002157321 -0.000381236 -0.005737680 0.008450373 0.000816767 -0.001167532 0.010595479 0.007421255 -0.006239150 0.006333574 0.005228257 0.001728418 0.000008076 0.000297699 0.003286926 0.002557041 -0.001445441 -0.001855476 -0.002434087 0.001265566 -0.001184550 0.002950072 -0.001412391 -0.003660825 0.000573127 -0.000073565 0.192022858 0.039945616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1402.68828332259 -1402.68831772887 -0.000034406285 -1402.68830477447 0.000012954405 -1402.68831931121 -0.000014536741 -1402.68831977101 -0.000000459804 -1402.68831979889 -0.000000027879 -1402.68831981125 -0.000000012355 -1402.68831981181 -0.000000000565 -1402.68831981183 -0.000000000021 -1402.68831981187 -0.000000000035 -1402.68831981188 -0.000000000007 -1402.68831981 11 1.397813683311e+03 -5.578607106988e+03 1.641336963283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 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 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 -88.313088 -88.167978 -18.775144 -18.774236 -14.079235 -14.068762 -10.012063 -10.011042 -9.960267 -9.959129 -9.941742 -9.937334 -9.935907 -9.935626 -9.934030 -7.904743 -7.768497 -5.924184 -5.923233 -5.921803 -5.789784 -5.786187 -5.780321 -0.992504 -0.978847 -0.888569 -0.823696 -0.795232 -0.775312 -0.731200 -0.711153 -0.705373 -0.640375 -0.609393 -0.581102 -0.557852 -0.530111 -0.500103 -0.470029 -0.449022 -0.442732 -0.439118 -0.429822 -0.421317 -0.415220 -0.404479 -0.403032 -0.398587 -0.391048 -0.361720 -0.342707 -0.331098 -0.308191 -0.301420 -0.295194 -0.259862 -0.257957 -0.256134 -0.250632 -0.247310 -0.245285 -0.240032 -0.127585 -0.097347 -0.081534 -0.064601 -0.059516 -0.054728 -0.029979 -0.020629 0.014217 0.040946 0.080629 0.082495 0.085263 0.107564 0.113327 0.122376 0.132542 0.136731 0.143444 0.160470 0.172177 0.189217 0.195600 0.215964 0.223204 0.229435 0.239403 0.242773 0.251061 0.253457 0.276086 0.293858 0.302510 0.308985 0.313228 0.327577 0.340883 0.344974 0.361212 0.362439 0.366970 0.368602 0.386105 0.394626 0.401464 0.416954 0.424697 0.434896 0.438554 0.459355 0.470002 0.493045 0.505539 0.515615 0.522362 0.528363 0.551678 0.567342 0.582848 0.594157 0.599360 0.600997 0.604612 0.623195 0.635595 0.649387 0.654986 0.678075 0.699253 0.711624 0.743522 0.764711 0.766392 0.806143 0.843765 0.854010 0.876104 0.884762 0.908928 0.929456 0.949280 0.970232 0.972401 1.020809 1.040301 1.068846 1.100888 1.109201 1.149246 1.170067 1.241522 1.259942 1.324634 1.353647 1.443426 1.458063 1.488459 5.039063 5.047239 5.051823 5.071305 5.087585 5.195056 7.348504 7.440760 22.264627 22.394593 22.474322 22.497951 22.526817 22.573799 22.651010 22.661841 22.746472 31.408682 31.509024 41.394248 41.415810 191.595599 191.703664 121.098119 121.095863 29.119384 29.119448 22.046922 22.046326 15.952144 15.953202 15.953980 15.954052 15.954562 15.956071 15.955598 15.954545 15.955675 18.406525 18.393495 17.469581 17.474380 17.476206 17.456559 17.460800 17.471329 2.077844 2.459827 2.854293 1.729052 1.880068 2.176773 1.959325 1.780312 1.624170 2.070555 1.836141 1.607221 1.851450 1.743251 1.394828 1.493113 1.639493 1.680691 1.586135 1.606029 1.398860 1.275357 1.841767 1.228874 1.500519 2.172866 1.057114 1.453174 1.383895 1.293998 1.908305 1.825732 2.220600 2.186923 1.157315 2.049650 2.223201 2.132041 1.821312 1.797752 3.153129 1.946973 1.446818 2.459717 2.740766 2.384385 1.997367 2.769724 2.577220 1.747517 1.403354 1.221479 1.354088 1.507257 1.422005 1.207482 1.197902 1.446530 1.790189 1.729480 1.142724 1.014324 1.251911 1.573204 1.430220 1.417397 1.318834 1.572940 1.523067 1.418148 2.089089 1.663893 1.623679 1.607295 1.755835 1.984901 1.904115 1.573044 1.548983 1.720054 1.940244 2.031875 1.978247 2.564336 1.797745 2.025146 2.357765 2.284586 1.610481 2.559556 2.617822 2.562452 2.309362 2.298095 2.504286 2.476945 2.313009 2.229280 2.350689 2.898246 2.027967 2.256031 2.394180 2.233928 2.508252 2.518606 2.307973 2.689526 2.644585 2.619736 2.602218 2.654920 2.693300 2.670879 2.651162 3.070460 2.885253 2.789229 2.838061 2.794650 2.823093 2.838619 3.043262 2.856232 2.789487 2.686924 2.661169 3.134143 2.568207 2.884309 3.557839 3.162794 4.810507 4.821620 2.931309 4.064572 13.837496 13.864421 13.856458 13.850019 13.884051 13.852324 29.759219 29.806347 57.410004 57.406414 57.409720 57.395127 57.405686 57.400185 57.396449 57.394479 57.380462 80.088824 80.044940 105.858453 105.857039 495.342907 495.375101 1.397813683311D+03 PT2202.700S 2018-04-12T16:43:53.000+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 S S O O N N C C C C C C C C C H H H H H H H H 1.147249 0.441415 -0.585165 -0.557591 -0.001735 -0.053898 -0.454038 0.469478 -0.330680 -0.830948 -0.357593 -0.356579 -0.219836 -0.226515 -0.225175 0.284250 0.298287 0.313514 0.274201 0.246076 0.242155 0.240720 0.242408 0.00000 -14.06876 -10.01206 -10.01104 -9.96027 -9.95913 -9.94174 -9.93733 -9.93591 -9.93563 -9.93403 -7.90474 -7.76850 -5.92418 -5.92323 -5.92180 -5.78978 -5.78619 -5.78032 -0.99250 -0.97885 -0.88857 -0.82370 -0.79523 -0.77531 -0.73120 -0.71115 -0.70537 -0.64038 -0.60939 -0.58110 -0.55785 -0.53011 -0.50010 -0.47003 -0.44902 -0.44273 -0.43912 -0.42982 -0.42132 -0.41522 -0.40448 -0.40303 -0.39859 -0.39105 -0.36172 -0.34271 -0.33110 -0.30819 -0.30142 -0.29519 -0.25986 -0.25796 -0.25613 -0.25063 -0.24731 -0.24528 -0.24003 -0.12758 -0.09735 -0.08153 -0.06460 -0.05952 -0.05473 -0.02998 -0.02063 0.01422 0.04095 0.08063 0.08250 0.08526 0.10756 0.11333 0.12238 0.13254 0.13673 0.14344 0.16047 0.17218 0.18922 0.19560 0.21596 0.22320 0.22944 0.23940 0.24277 0.25106 0.25346 0.27609 0.29386 0.30251 0.30899 0.31323 0.32758 0.34088 0.34497 0.36121 0.36244 0.36697 0.36860 0.38610 0.39463 0.40146 0.41695 0.42470 0.43490 0.43855 0.45936 0.47000 0.49304 0.50554 0.51561 0.52236 0.52836 0.55168 0.56734 0.58285 0.59416 0.59936 0.60100 0.60461 0.62319 0.63560 0.64939 0.65499 0.67808 0.69925 0.71162 0.74352 0.76471 0.76639 0.80614 0.84376 0.85401 0.87610 0.88476 0.90893 0.92946 0.94928 0.97023 0.97240 1.02081 1.04030 1.06885 1.10089 1.10920 1.14925 1.17007 1.24152 1.25994 1.32463 1.35365 1.44343 1.45806 1.48846 5.03906 5.04724 5.05182 5.07130 5.08759 5.19506 7.34850 7.44076 22.26463 22.39459 22.47432 22.49795 22.52682 22.57380 22.65101 22.66184 22.74647 31.40868 31.50902 41.39425 41.41581 191.59560 191.70366 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74104 1.22737 0.97787 1.00524 1.13083 0.63310 1.79615 1.79780 1.79725 0.21015 0.20883 0.20793 0.68019 0.71178 0.71464 0.50934 0.42137 0.29050 0.74114 1.22719 0.97976 1.00538 1.10670 0.86753 1.79063 1.79763 1.80496 0.21151 0.20993 0.20944 0.60502 0.70102 0.78588 0.29332 0.51187 0.78746 1.13289 0.85890 0.97969 1.02308 1.22429 0.99160 1.03771 0.50882 0.37532 0.40900 1.13290 0.85888 0.98144 1.02418 1.17815 1.23736 0.83369 0.48043 0.50348 0.28724 1.16003 0.83003 0.90930 0.77906 0.90032 1.05742 0.87920 0.04358 0.15630 0.26518 1.16005 0.82993 0.91068 0.80799 0.85589 1.06644 0.90431 0.05331 0.21813 0.27257 1.17466 0.81381 0.78590 0.62605 0.83900 0.83751 0.83519 0.08012 0.11949 0.26347 1.17433 0.81389 0.75434 0.44042 0.87648 0.92800 0.81153 -0.21212 -0.24235 0.18018 1.17462 0.81370 0.77136 0.67622 0.93110 0.79881 0.78612 -0.08296 0.16437 0.26644 1.17433 0.81424 0.73765 0.79162 0.93863 0.80469 0.93865 0.21070 0.12494 0.18418 1.17440 0.81401 0.75704 0.55930 0.92410 0.93047 0.74929 0.05430 0.16265 0.21335 1.17439 0.81401 0.75338 0.56351 0.93256 0.91258 0.76327 0.09439 0.11352 0.23041 1.17441 0.81414 0.75598 0.53082 0.92480 0.92230 0.75891 0.02275 0.08307 0.22847 1.17441 0.81413 0.75641 0.52622 0.91475 0.92928 0.76208 -0.00370 0.12176 0.23028 1.17445 0.81415 0.76007 0.52937 0.94621 0.90111 0.74520 0.14758 -0.01252 0.21828 0.50060 0.22568 0.50047 0.21449 0.49811 0.20234 0.51083 0.20659 0.51431 0.25166 0.51451 0.24632 0.51455 0.24728 0.51457 0.24582 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 S S O O N N C C C C C C C C C H H H H H H H H 0.938639 0.363647 -0.541289 -0.517750 0.019598 -0.079286 -0.375207 0.475302 -0.299787 -0.719639 -0.338921 -0.352015 -0.215659 -0.225611 -0.223909 0.273726 0.285043 0.299553 0.282585 0.234026 0.239166 0.238175 0.239613 0.00000 -1.92967940e+00 -7.02430465e-01 -1.02699808e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9048 -1.7854 -2.6104 5.8359 -90.7745 -103.1742 -111.1748 -18.3068 -9.4399 1.2356 10.9333 -1.4663 -9.4669 -18.3068 -9.4399 1.2356 -223.1950 -36.7685 -36.8522 -76.2928 -96.5576 -54.1290 -57.4865 -18.9210 -9.3022 17.8224 -5587.0869 -752.7424 -320.2395 -417.0735 -269.9130 -74.8331 45.8858 -134.6624 52.5026 -1140.5403 -1253.1520 -185.7447 15.6533 -12.3961 -33.0219 0 -1402.6883198 4.223E-9 6.156E-5 8.1286282,-1.0901921,-7.0384361,-13.6106451,-7.0183347,0.9186647 C01 [X(C9H8N2O2S2)] -1.9296794 -0.7024305 -1.0269981 @ -0.000215540 -0.000122392 -0.000007393 0.000032285 0.000089710 -0.000029792 0.000026728 0.000030402 -0.000021928 0.000005765 0.000001858 -0.000009068 -0.000152941 -0.000133312 -0.000007924 0.000101321 -0.000001068 0.000004950 0.000297397 0.000152106 0.000014425 0.000027993 -0.000040763 -0.000001219 -0.000109843 -0.000010697 0.000052837 -0.000039412 0.000008032 0.000018165 -0.000016673 -0.000025717 0.000000983 -0.000030692 0.000019784 -0.000024261 0.000003762 0.000002557 0.000001185 0.000015998 0.000011852 0.000002084 -0.000007746 -0.000008163 0.000000204 0.000019278 -0.000000715 0.000003813 0.000003710 0.000017062 0.000002688 0.000020201 0.000009677 -0.000004331 0.000006281 0.000003343 -0.000000006 0.000019434 -0.000001684 0.000002963 -0.000002576 -0.000003300 0.000002161 -0.000001112 0.000002682 0.000000051 -0.000003619 -0.000001256 -0.000000584 232.23849999999987 AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;;s5;s1s2s5;;s2s6s8;s1;s8;s8;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000290120 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.23849999999987 0 1 AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;;s5;s1s2s5;;s2s6s8;s1;s8;s8;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18760.inp" -scrdir="/scratch/" chk=000290120-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000341 0.000068 0.014445 0.005046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.582727e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.7681068681 182 416 182 62 62 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 23 23 23 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 0 232.23849999999987 AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;;s5;s1s2s5;;s2s6s8;s1;s8;s8;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.254734 0.000000 1.630688 3.397502 0.000000 1.626353 4.157844 2.837035 0.000000 2.835741 2.675950 4.024086 3.525853 0.000000 4.094131 2.691822 5.061215 4.753154 1.406275 0.000000 1.918961 1.804091 2.832522 2.886554 1.320572 2.265979 0.000000 5.774437 2.913796 6.231506 6.486158 3.696678 2.479077 3.889554 0.000000 4.344233 1.852916 4.940411 5.098027 2.298003 1.345085 2.439971 1.464152 0.000000 1.914744 4.572700 2.912198 2.879485 3.207737 4.556266 2.950504 6.636203 5.196346 0.000000 6.770868 4.219844 7.415350 7.403735 4.300591 2.903511 4.853622 1.425426 2.487757 7.388314 0.000000 6.426412 3.228711 6.573067 7.165263 4.812172 3.766524 4.680008 1.421849 2.522285 7.507591 2.457332 0.000000 8.116019 5.367789 8.663444 8.739222 5.705597 4.310794 6.201125 2.454221 3.781680 8.775084 1.407554 2.826894 0.000000 7.834095 4.634485 7.958962 8.540996 6.101475 4.933906 6.068979 2.455350 3.807099 8.877452 2.830802 1.409178 2.449360 0.000000 8.586649 5.541843 8.907212 9.248966 6.479380 5.156016 6.720410 2.836937 4.300775 9.445180 2.449404 2.447455 1.415884 1.414793 0.000000 2.461037 4.527757 2.980372 3.774907 3.418443 4.604547 3.130176 6.511690 5.143828 1.098135 7.273711 7.328892 8.618685 8.667111 9.245656 0.000000 2.435409 5.463849 3.204390 3.024009 4.229651 5.606822 3.891916 7.677777 6.227189 1.098828 8.457587 8.504892 9.847367 9.889901 10.498670 1.829671 0.000000 2.457758 4.753002 3.782113 3.067210 2.785896 4.119492 2.983342 6.423652 5.002592 1.098180 6.996732 7.455079 8.398851 8.785136 9.205580 1.831096 1.834097 0.000000 6.623892 4.529748 7.467389 7.198736 3.923984 2.544493 4.746985 2.175383 2.678675 7.018426 1.094089 3.442392 2.184058 3.924763 3.447667 6.954569 8.084922 6.489014 0.000000 6.015520 2.765558 5.937756 6.786419 4.890129 4.106178 4.458179 2.190403 2.763500 7.267055 3.455578 1.096789 3.923647 2.169533 3.437198 7.083854 8.200273 7.364078 4.352576 0.000000 8.926768 6.342964 9.575656 9.506184 6.363391 4.958210 7.011701 3.445137 4.655461 9.449861 2.169170 3.921919 1.095026 3.442028 2.180474 9.303473 10.527017 8.979938 2.514796 5.018668 0.000000 8.465654 5.214457 8.418216 9.178615 6.983232 5.898488 6.801317 3.445386 4.690463 9.616012 3.925615 2.171303 3.442797 1.094813 2.180575 9.380946 10.595412 9.611730 5.019562 2.490771 4.348628 0.000000 9.676216 6.602830 9.964097 10.326291 7.564558 6.227615 7.814514 3.932224 5.396031 10.533745 3.440812 3.439221 2.181974 2.180124 1.095287 10.316186 11.589904 10.287748 4.353946 4.339204 2.513180 2.512586 0.000000 C9H8N2O2S2 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 0 232.23849999999987 AuxInfo=1/0/N:10,15,13,14,11,12,8,9,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:23SSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;s1;s1;;s5;s1s2s5;;s2s6s8;s1;s8;s8;s11;s12;s13s14;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5404654 0.2102786 0.1944715 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= 32722 LenC2= 5610 LenP2D= 17863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1402.08414885684 -1400.07649589541 2.007652961427 -1401.42331754259 -1.346821647183 -1402.23065201993 -0.807334477337 -1402.55340458838 -0.322752568457 -1402.63395082079 -0.080546232402 -1402.66450337307 -0.030552552278 -1402.68312526729 -0.018621894221 -1402.68774855873 -0.004623291442 -1402.68826080692 -0.000512248193 -1402.68827865654 -0.000017849619 -1402.68828524377 -0.000006587233 -1402.68828784304 -0.000002599269 -1402.68833281257 -0.000044969524 -1402.68833235808 0.000000454490 -1402.68833290471 -0.000000546638 -1402.68833288857 0.000000016144 -1402.68833306135 -0.000000172775 -1402.68833306512 -0.000000003777 -1402.68833306522 -0.000000000098 -1402.68833306523 -0.000000000014 -1402.68833306528 -0.000000000041 -1402.68833307 22 1.397813716059e+03 -5.578607007982e+03 1.641336851990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 402653184 MDV= 263863206 LenX= 263863206 LenY= 263829641 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740784. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 7.16D+02 1.82D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 3.62D+02 3.71D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 2.40D+00 1.54D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 2.93D-03 6.51D-03. 62 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.19D-06 1.47D-04. 14 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 9.24D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 1.44D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.528 -4.765 151.007 -0.238 2.329 84.218 497.376 -4.776 418.093 -18.839 30.385 185.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.800S 2018-04-12T16:47:59.000+02:00 -88.31309 -88.16799 -18.77514 -18.77424 -14.07924 -14.06877 -10.01206 -10.01105 -9.96027 -9.95912 -9.94173 -9.93733 -9.93590 -9.93562 -9.93402 -7.90474 -7.76851 -5.92419 -5.92323 -5.92180 -5.78979 -5.78619 -5.78033 -0.99251 -0.97885 -0.88857 -0.82369 -0.79523 -0.77532 -0.73120 -0.71115 -0.70537 -0.64038 -0.60939 -0.58110 -0.55785 -0.53011 -0.50010 -0.47003 -0.44902 -0.44273 -0.43912 -0.42982 -0.42132 -0.41522 -0.40448 -0.40303 -0.39859 -0.39105 -0.36171 -0.34270 -0.33109 -0.30819 -0.30142 -0.29520 -0.25986 -0.25796 -0.25613 -0.25063 -0.24731 -0.24529 -0.24004 -0.12758 -0.09735 -0.08154 -0.06460 -0.05952 -0.05473 -0.02998 -0.02063 0.01421 0.04095 0.08063 0.08250 0.08526 0.10757 0.11333 0.12238 0.13255 0.13673 0.14344 0.16048 0.17218 0.18922 0.19561 0.21596 0.22321 0.22944 0.23941 0.24281 0.25110 0.25347 0.27613 0.29384 0.30253 0.30900 0.31322 0.32761 0.34089 0.34498 0.36120 0.36242 0.36701 0.36861 0.38617 0.39466 0.40149 0.41695 0.42470 0.43489 0.43855 0.45935 0.47000 0.49305 0.50554 0.51560 0.52236 0.52835 0.55168 0.56734 0.58286 0.59416 0.59935 0.60098 0.60461 0.62318 0.63557 0.64939 0.65500 0.67805 0.69927 0.71162 0.74353 0.76471 0.76638 0.80615 0.84377 0.85401 0.87611 0.88476 0.90894 0.92946 0.94930 0.97026 0.97240 1.02079 1.04031 1.06885 1.10091 1.10921 1.14928 1.17007 1.24153 1.25995 1.32465 1.35365 1.44341 1.45806 1.48844 5.03905 5.04725 5.05181 5.07131 5.08758 5.19504 7.34850 7.44076 22.26463 22.39459 22.47432 22.49795 22.52682 22.57380 22.65102 22.66184 22.74648 31.40868 31.50902 41.39425 41.41581 191.59560 191.70366 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 S S O O N N C C C C C C C C C H H H H H H H H 0.938625 0.363610 -0.541273 -0.517763 0.019555 -0.079318 -0.375080 0.475373 -0.299741 -0.719642 -0.338971 -0.352021 -0.215695 -0.225596 -0.223939 0.273727 0.285044 0.299553 0.282600 0.233997 0.239168 0.238163 0.239622 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 S O O N N C C C C C C C C C 0.938625 0.363610 -0.541273 -0.517763 0.019555 -0.079318 -0.375080 0.475373 -0.299741 0.138682 -0.056371 -0.118024 0.023473 0.012567 0.015683 0.00000 1.96105268e+00 4.52211613e-01 -1.10502868e+00 2.85528252e+02 -4.76462237e+00 1.51007386e+02 -2.38342557e-01 2.32874826e+00 8.42177076e+01 -4.1933 0.0016 0.0025 0.0025 3.1692 5.8684 22.0560 37.5669 49.0058 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 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