Gaussian 09 GINC-KIMIK2073 CBGUSER 000234782 EM64L-G09RevD.01 18-Dec-2017 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 260.18239999999986 0 1 AuxInfo=1/0/N:14,15,11,12,18,16,13,9,17,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:24SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;s1;s1s2;s9;s9;s7;s11s13;s12s13;s10;s2s8;s16s17;s11;s12;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25747.inp" -scrdir="/scratch/" chk=000234782.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 000234782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 5 6 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 18 9 10 10 17 7 7 8 8 13 17 11 12 16 14 19 15 20 14 15 21 22 18 23 18 24 1.7698 1.727 1.3844 1.4141 1.2185 1.2185 1.2202 1.2159 1.4882 1.4523 1.3965 1.3965 1.3803 1.3979 1.0933 1.398 1.0933 1.4022 1.4022 1.0966 1.0966 1.4313 1.076 1.3801 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 3 3 4 5 5 6 1 1 11 1 1 2 9 9 14 9 9 15 7 7 14 11 11 13 12 12 13 10 10 18 2 2 8 16 16 17 1 2 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 16 16 16 17 17 17 18 18 18 10 17 4 13 13 6 17 17 11 12 12 2 16 16 14 19 19 15 20 20 14 15 15 13 21 21 13 22 22 18 23 23 8 18 18 17 24 24 103.9324 104.3229 125.3253 117.3367 117.337 126.1007 116.1533 117.7461 118.8666 118.8654 122.145 116.1474 131.884 111.9686 119.0387 121.1129 119.8477 119.0387 121.113 119.8476 119.1165 119.1169 121.7665 119.0044 120.9796 120.0156 119.0044 120.9794 120.0159 106.3107 127.868 125.8213 114.7485 110.929 134.3226 106.4688 126.5401 126.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 17 17 10 10 3 3 4 4 5 5 6 6 1 1 12 12 1 1 11 11 1 1 2 2 9 9 19 19 9 9 20 20 7 7 15 15 7 7 14 14 10 10 23 23 2 2 8 8 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 9 9 10 10 10 10 17 17 13 13 13 13 17 17 17 17 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 11 12 2 16 1 16 8 18 14 15 14 15 2 18 2 18 14 19 14 19 15 20 15 20 18 23 18 23 13 21 13 21 13 22 13 22 11 21 11 21 12 22 12 22 17 24 17 24 16 24 16 24 -91.9532 91.9906 -0.0927 179.9143 -179.9898 0.0046 -179.9942 0.0058 -0.2258 179.8742 -179.8745 0.2255 -179.996 0.004 0.0068 -179.9932 -175.523 4.7793 0.3976 -179.3002 175.523 -4.7813 -0.3976 179.2981 179.9805 -0.012 -0.0128 179.9948 -0.0013 -179.7983 179.7004 -0.0966 0.0013 179.7973 -179.6983 0.0977 179.7102 -0.4908 -0.3926 179.4064 -179.7102 0.4918 0.3925 -179.4054 0.0157 -179.9967 -179.9917 -0.0041 -0.0135 179.999 179.9865 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 7750 NPrTT= 40298 LenC2= 6657 LenP2D= 21731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.55D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00525 0.00770 0.00999 0.01000 0.01335 0.01614 0.01636 0.01814 0.01906 0.01910 0.01988 0.02063 0.02086 0.02091 0.02108 0.02114 0.02117 0.02125 0.02128 0.02172 0.09552 0.14868 0.15986 0.16000 0.16000 0.16000 0.16020 0.19684 0.22000 0.22862 0.23092 0.24494 0.24593 0.24965 0.24969 0.25000 0.25000 0.25000 0.25016 0.25481 0.26932 0.29255 0.29947 0.32758 0.34058 0.34065 0.34436 0.34452 0.35570 0.36093 0.36565 0.39535 0.41539 0.41718 0.41855 0.44471 0.45386 0.45994 0.46156 0.46776 0.48049 0.50666 0.70910 0.95067 0.96045 0.96807 RFO step: Lambda=-1.72029982D-05. 1 2 3 0.00209929 0.00000435 0.00000000 0.00000431 0.00000255 0.00000255 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 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 3.50732 3.40933 2.64656 2.66678 2.43729 2.43728 2.45674 2.44326 2.82074 2.70614 2.66885 2.66884 2.63913 2.66393 2.06679 2.66393 2.06678 2.66479 2.66478 2.06494 2.06493 2.71524 2.05434 2.62380 2.05351 1.75736 1.83883 2.17390 2.05464 2.05464 2.18763 2.02127 2.07429 2.08040 2.08039 2.12128 2.08357 2.26943 1.93019 2.08477 2.09763 2.10078 2.08478 2.09761 2.10079 2.07028 2.07030 2.14260 2.06647 2.12574 2.09097 2.06646 2.12573 2.09098 1.86242 2.20415 2.21662 2.05857 1.93210 2.29252 1.86124 2.22793 2.19402 -1.59645 1.59502 -0.00347 3.13859 -3.14116 0.00005 -3.14143 0.00021 0.00015 3.13889 -3.13881 -0.00007 -3.14105 0.00049 -0.00040 3.14114 -3.09420 0.05091 -0.00369 3.14141 3.09423 -0.05097 0.00372 -3.14148 3.14088 -0.00061 -0.00028 3.14141 0.00293 -3.13640 3.14101 0.00167 -0.00299 3.13631 -3.14097 -0.00167 3.13622 -0.00758 -0.00239 3.13699 -3.13619 0.00764 0.00242 -3.13693 0.00040 -3.14154 -3.14130 -0.00005 -0.00038 3.14155 3.14127 0.00001 -0.00028 -0.00117 -0.00079 0.00007 -0.00064 -0.00064 0.00034 0.00044 -0.00078 -0.00096 -0.00011 -0.00011 0.00050 0.00020 -0.00011 0.00019 -0.00011 0.00046 0.00046 -0.00001 -0.00001 -0.00088 0.00006 0.00083 0.00013 0.00022 -0.00039 -0.00060 0.00030 0.00030 -0.00018 0.00007 0.00012 -0.00007 -0.00006 0.00014 -0.00068 0.00011 0.00057 -0.00008 0.00009 -0.00001 -0.00008 0.00009 -0.00001 0.00034 0.00034 -0.00068 0.00035 -0.00010 -0.00025 0.00035 -0.00010 -0.00025 -0.00020 0.00012 0.00008 -0.00013 0.00009 0.00003 -0.00008 0.00013 -0.00005 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00004 0.00003 -0.00005 -0.00004 0.00004 0.00005 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00015 -0.00002 -0.00037 -0.00018 0.00023 0.00023 0.00060 0.00046 -0.00173 -0.00192 -0.00049 -0.00049 -0.00035 -0.00014 -0.00003 -0.00014 -0.00004 -0.00005 -0.00005 0.00002 0.00002 0.00010 -0.00031 0.00005 -0.00026 -0.00014 0.00063 -0.00007 0.00004 0.00004 -0.00059 0.00055 0.00004 -0.00037 -0.00037 0.00078 0.00002 0.00028 -0.00030 -0.00043 0.00019 0.00024 -0.00043 0.00019 0.00024 -0.00001 -0.00001 0.00003 0.00003 0.00011 -0.00014 0.00003 0.00011 -0.00014 0.00009 -0.00054 0.00045 0.00074 -0.00056 -0.00018 0.00014 0.00049 -0.00063 0.00040 -0.00052 -0.00008 -0.00009 0.00000 0.00002 0.00001 0.00002 -0.00043 -0.00026 0.00027 0.00044 0.00006 0.00004 -0.00004 -0.00006 -0.00090 -0.00077 0.00000 0.00013 0.00090 0.00077 0.00000 -0.00013 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 0.00015 -0.00015 0.00002 0.00002 -0.00016 0.00015 -0.00002 0.00021 0.00004 0.00004 -0.00013 -0.00021 -0.00004 -0.00003 0.00013 0.00006 0.00002 0.00003 -0.00001 -0.00005 -0.00001 -0.00004 0.00001 -0.00054 -0.00342 -0.00173 0.00026 -0.00047 -0.00047 0.00067 0.00077 -0.00235 -0.00263 -0.00016 -0.00016 0.00111 0.00058 -0.00035 0.00057 -0.00035 0.00119 0.00119 -0.00007 -0.00007 -0.00214 0.00024 0.00192 0.00043 0.00096 -0.00151 -0.00250 0.00125 0.00125 -0.00069 0.00019 0.00050 -0.00019 -0.00015 0.00024 -0.00252 0.00053 0.00199 -0.00043 0.00049 -0.00005 -0.00043 0.00049 -0.00005 0.00145 0.00145 -0.00290 0.00176 -0.00033 -0.00143 0.00176 -0.00033 -0.00143 -0.00093 0.00052 0.00041 -0.00042 0.00045 -0.00003 0.00001 0.00069 -0.00070 -0.00195 0.00012 -0.00143 -0.00078 0.00036 -0.00018 -0.00012 -0.00049 0.00111 0.00063 -0.00053 -0.00101 -0.00524 -0.00478 0.00466 0.00512 0.00152 0.00076 -0.00061 -0.00137 -0.00150 -0.00075 0.00064 0.00138 0.00014 -0.00036 0.00074 0.00025 0.00013 -0.00024 0.00089 0.00052 -0.00018 0.00021 -0.00093 -0.00054 -0.00016 0.00021 0.00034 0.00070 0.00018 -0.00019 -0.00031 -0.00069 -0.00102 -0.00030 -0.00052 0.00019 0.00095 0.00025 0.00051 -0.00019 -0.00040 -0.00343 -0.00210 0.00007 -0.00024 -0.00024 0.00127 0.00124 -0.00408 -0.00456 -0.00065 -0.00065 0.00076 0.00044 -0.00038 0.00043 -0.00039 0.00114 0.00114 -0.00005 -0.00005 -0.00204 -0.00007 0.00197 0.00017 0.00082 -0.00088 -0.00257 0.00128 0.00129 -0.00130 0.00073 0.00053 -0.00056 -0.00052 0.00103 -0.00250 0.00081 0.00169 -0.00087 0.00068 0.00019 -0.00087 0.00068 0.00019 0.00143 0.00144 -0.00287 0.00179 -0.00021 -0.00157 0.00179 -0.00022 -0.00157 -0.00084 -0.00002 0.00086 0.00032 -0.00011 -0.00020 0.00014 0.00118 -0.00132 -0.00156 -0.00041 -0.00150 -0.00087 0.00036 -0.00016 -0.00011 -0.00047 0.00068 0.00037 -0.00025 -0.00057 -0.00519 -0.00475 0.00461 0.00506 0.00062 -0.00001 -0.00061 -0.00124 -0.00059 0.00002 0.00064 0.00125 0.00010 -0.00036 0.00070 0.00023 0.00010 -0.00009 0.00073 0.00054 -0.00016 0.00005 -0.00078 -0.00056 0.00005 0.00025 0.00037 0.00057 -0.00002 -0.00023 -0.00034 -0.00055 -0.00096 -0.00029 -0.00048 0.00018 0.00089 0.00024 0.00047 -0.00018 3.50693 3.40590 2.64447 2.66685 2.43706 2.43705 2.45801 2.44450 2.81666 2.70158 2.66821 2.66819 2.63989 2.66437 2.06641 2.66436 2.06640 2.66592 2.66592 2.06488 2.06488 2.71319 2.05427 2.62577 2.05368 1.75818 1.83795 2.17133 2.05592 2.05593 2.18633 2.02200 2.07482 2.07984 2.07988 2.12231 2.08107 2.27023 1.93188 2.08391 2.09831 2.10097 2.08391 2.09829 2.10098 2.07172 2.07174 2.13973 2.06825 2.12553 2.08940 2.06825 2.12552 2.08941 1.86158 2.20413 2.21748 2.05888 1.93198 2.29232 1.86138 2.22911 2.19269 -1.59801 1.59461 -0.00497 3.13772 -3.14080 -0.00010 -3.14155 -0.00026 0.00083 3.13926 -3.13906 -0.00063 3.13695 -0.00426 0.00422 -3.13699 -3.09358 0.05090 -0.00430 3.14018 3.09363 -0.05095 0.00436 -3.14023 3.14098 -0.00098 0.00041 -3.14154 0.00304 -3.13649 -3.14144 0.00221 -0.00315 3.13636 3.14144 -0.00223 3.13628 -0.00733 -0.00202 3.13755 -3.13622 0.00740 0.00208 -3.13748 -0.00056 3.14136 3.14140 0.00013 0.00051 -3.14139 -3.14144 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001167 0.000292 0.008304 0.002101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.638506e-05 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 2 2 3 4 5 6 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 18 9 10 10 17 7 7 8 8 13 17 11 12 16 14 19 15 20 14 15 21 22 18 23 18 24 1.856 1.8041 1.4005 1.4112 1.2898 1.2898 1.3001 1.2929 1.4927 1.432 1.4123 1.4123 1.3966 1.4097 1.0937 1.4097 1.0937 1.4101 1.4101 1.0927 1.0927 1.4368 1.0871 1.3885 1.0867 -DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0001 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 9 10 3 3 4 5 5 6 1 1 11 1 1 2 9 9 14 9 9 15 7 7 14 11 11 13 12 12 13 10 10 18 2 2 8 16 16 17 1 2 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 16 16 16 17 17 17 18 18 18 10 17 4 13 13 6 17 17 11 12 12 2 16 16 14 19 19 15 20 20 14 15 15 13 21 21 13 22 22 18 23 23 8 18 18 17 24 24 100.6891 105.357 124.5553 117.7221 117.7224 125.3417 115.81 118.8482 119.1981 119.1978 121.5403 119.3795 130.0285 110.592 119.4487 120.1853 120.3657 119.4492 120.1843 120.3662 118.6185 118.6194 122.7618 118.3999 121.7961 119.8039 118.3997 121.7956 119.8046 106.7087 126.2884 127.0029 117.9471 110.701 131.3518 106.6413 127.6509 125.7078 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 10 10 9 9 17 17 10 10 3 3 4 4 5 5 6 6 1 1 12 12 1 1 11 11 1 1 2 2 9 9 19 19 9 9 20 20 7 7 15 15 7 7 14 14 10 10 23 23 2 2 8 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 9 9 10 10 10 10 17 17 13 13 13 13 17 17 17 17 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 11 12 2 16 1 16 8 18 14 15 14 15 2 18 2 18 14 19 14 19 15 20 15 20 18 23 18 23 13 21 13 21 13 22 13 22 11 21 11 21 12 22 12 22 17 24 17 24 16 24 16 -91.4699 91.3877 -0.1988 179.8279 -179.975 0.0031 -179.9907 0.0119 0.0088 179.8454 -179.8404 -0.0038 180.0311 0.0279 -0.0227 -180.0259 -177.2845 2.9168 -0.2115 179.9898 177.2862 -2.9204 0.2132 -179.9934 179.959 -0.0351 -0.0162 -180.0102 0.1681 -179.7024 -180.0336 0.0959 -0.1714 179.6975 180.0357 -0.0954 179.6924 -0.4344 -0.1371 179.7361 -179.6907 0.4376 0.1387 -179.7329 0.0228 180.003 180.0168 -0.003 -0.0217 -180.0024 -180.0187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.18239999999986 AuxInfo=1/0/N:14,15,11,12,18,16,13,9,17,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:24SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;s1;s1s2;s9;s9;s7;s11s13;s12s13;s10;s2s8;s16s17;s11;s12;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646970 0.000000 6.658647 6.682268 0.000000 6.658651 6.681891 2.164856 0.000000 6.090181 3.511355 8.925875 8.925504 0.000000 5.178613 2.618703 6.800994 6.799908 2.171508 0.000000 6.010725 6.077267 1.218515 1.218513 8.451379 6.325595 0.000000 5.052582 2.414271 7.794281 7.793736 1.220163 1.215887 7.291341 0.000000 1.769802 2.803781 4.923978 4.923987 6.215427 4.729144 4.243978 5.028812 0.000000 1.727048 1.384380 7.342886 7.343049 4.481663 3.972166 6.715567 3.559303 2.754410 0.000000 2.732946 3.398433 4.130413 4.727854 6.548067 4.921084 3.772018 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74101 1.22740 0.97723 1.00701 1.08345 0.83641 1.78905 1.79795 1.81134 0.21144 0.21046 0.20814 0.59428 0.70174 0.87485 0.16876 0.51838 0.86641 1.13242 0.85918 0.96289 0.88621 1.16019 1.02366 1.23493 0.30347 0.17551 0.44185 1.13260 0.85892 0.98330 0.90716 1.21395 1.11529 1.01892 0.36741 0.35763 0.21972 1.13260 0.85892 0.98330 0.90716 1.21402 1.11474 1.01940 0.36745 0.35730 0.22001 1.13261 0.85893 0.98253 0.90837 1.01572 1.26795 1.06473 0.22541 0.37378 0.35970 1.13261 0.85890 0.98399 0.90713 1.00514 1.28941 1.05287 0.21005 0.37840 0.35431 1.15949 0.83052 0.90179 0.55668 1.01802 0.99800 0.96781 0.22203 0.26119 0.04358 1.15945 0.83060 0.89959 0.53626 0.97823 1.01421 1.00783 0.03428 0.18549 0.29092 1.17435 0.81394 0.74974 0.59307 0.83992 0.82280 0.95377 0.11478 0.10842 0.09016 1.17438 0.81402 0.77780 0.48280 0.95322 0.74813 0.86995 -0.00048 0.01773 0.24514 1.17439 0.81402 0.75796 0.51987 0.87294 0.80507 0.94090 0.01732 0.14087 0.11447 1.17439 0.81402 0.75797 0.51988 0.87295 0.80496 0.94099 0.01736 0.14040 0.11488 1.17440 0.81395 0.77180 0.36070 0.80026 0.81753 0.96130 0.03792 0.14312 -0.23974 1.17437 0.81404 0.75748 0.54943 0.87548 0.79878 0.94783 0.11969 0.17423 0.12428 1.17437 0.81404 0.75748 0.54944 0.87547 0.79888 0.94775 0.11967 0.17442 0.12411 1.17427 0.81427 0.74866 0.50004 0.88194 0.94095 0.83682 -0.04833 0.14218 0.24346 1.17434 0.81409 0.77640 0.26058 0.77942 0.81145 0.95219 0.01916 -0.04568 0.21836 1.17436 0.81421 0.76044 0.49193 0.96922 0.88655 0.77218 0.18195 0.04012 0.22152 0.51164 0.22134 0.51164 0.22134 0.50447 0.20475 0.50447 0.20475 0.51205 0.20587 0.50789 0.19708 2.7817 6.5108 0.0025 7.0801 -123.2378 -120.2803 -102.6799 6.4123 -0.0094 -0.0200 -7.8385 -4.8809 12.7194 6.4123 -0.0094 -0.0200 137.2338 -32.2482 -0.0490 -17.8508 86.4005 0.0249 -8.7259 -17.7350 -0.0445 -0.0294 -6043.5577 -1738.0195 -387.0204 -9.1661 -0.1990 90.5221 -0.5325 0.0773 -0.5062 -1336.0440 -1049.1158 -347.9159 -0.3578 0.1985 -55.5877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.18239999999986 AuxInfo=1/0/N:14,15,11,12,18,16,13,9,17,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:24SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;s1;s1s2;s9;s9;s7;s11s13;s12s13;s10;s2s8;s16s17;s11;s12;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.774074 0.000000 6.818327 6.741737 0.000000 6.818339 6.739690 2.283417 0.000000 6.269404 3.593655 9.097677 9.094795 0.000000 5.414136 2.719613 6.864829 6.859937 2.303557 0.000000 6.122175 6.095586 1.289759 1.289755 8.595465 6.367722 0.000000 5.195100 2.436467 7.877702 7.874588 1.300053 1.292918 7.344760 0.000000 1.855996 2.898965 4.999499 4.999511 6.415535 4.923452 4.267424 5.163644 0.000000 1.804142 1.400500 7.416924 7.416559 4.546426 4.088509 6.744999 3.585979 2.818120 0.000000 2.827848 3.481362 4.178730 4.805242 6.747878 5.095966 3.784108 5.491422 1.412296 3.614835 0.000000 2.827838 3.476997 4.805236 4.178750 6.743601 5.088766 3.784111 5.486514 1.412289 3.613958 2.464925 0.000000 4.629741 4.789575 2.383837 2.383837 7.632389 5.538001 1.492671 6.342508 2.774758 5.310998 2.422125 2.422119 0.000000 4.143651 4.419105 2.769740 3.650285 7.364041 5.408373 2.496587 6.087832 2.437097 4.836274 1.409693 2.844232 1.410144 0.000000 4.143646 4.415631 3.650292 2.769763 7.360075 5.401528 2.496597 6.083357 2.437097 4.835604 2.844239 1.409692 1.410141 2.475713 0.000000 2.906267 2.299481 8.766457 8.766864 4.283104 4.558823 8.114325 3.681211 4.201468 1.396566 4.948783 4.949496 6.695465 6.190491 6.191050 0.000000 3.959046 1.411197 7.868427 7.866589 2.315594 2.347126 7.268757 1.432027 4.309577 2.236000 4.814652 4.811328 6.056650 5.692175 5.689327 2.266047 0.000000 4.052869 2.303160 9.012399 9.011867 2.918195 3.683647 8.396505 2.570173 4.946257 2.273490 5.564708 5.563704 7.087480 6.638991 6.638126 1.436841 1.388457 0.000000 2.946613 3.674927 4.845470 5.779881 6.812493 5.384447 4.671024 5.633868 2.178079 3.646341 1.093699 3.451620 3.421168 2.177661 3.937846 4.829777 4.883397 5.485388 0.000000 2.946580 3.667575 5.779881 4.845504 6.804957 5.372363 4.671033 5.625365 2.178059 3.644765 3.451610 1.093695 3.421162 3.937835 2.177661 4.831022 4.877556 5.483537 4.347991 0.000000 5.019328 5.179815 2.424218 3.972567 7.876622 5.905851 2.692687 6.644789 3.441016 5.645458 2.191923 3.936527 2.171239 1.092717 3.454355 6.944004 6.358521 7.326550 2.538372 5.030203 0.000000 5.019313 5.174589 3.972598 2.424268 7.870079 5.894819 2.692717 6.637559 3.441010 5.644429 3.936534 2.191916 2.171244 3.454360 1.092716 6.944851 6.354015 7.325141 5.030214 2.538368 4.337561 0.000000 3.239971 3.346337 9.591889 9.593218 5.182351 5.637194 8.935566 4.710121 4.835190 2.220207 5.616415 5.618810 7.479306 6.936346 6.938284 1.087108 3.320715 2.264180 5.412385 5.416733 7.688725 7.691767 0.000000 5.077131 3.347989 10.013272 10.012950 2.829576 4.231961 9.416165 2.975047 6.032791 3.330442 6.625834 6.625235 8.136919 7.685406 7.684866 2.269997 2.206782 1.086670 6.496973 6.495842 8.336356 8.335447 2.754924 0.000000 0.6091463 0.2019613 0.1649337 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= 189 189 189 189 189 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7750 NPrTT= 40298 LenC2= 6621 LenP2D= 21504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.31D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1266.45308683052 -1266.34480219916 0.108284631355 -1266.89169935856 -0.546897159396 -1266.78552184257 0.106177515992 -1266.90851397527 -0.122992132704 -1266.97074482328 -0.062230848006 -1266.97228956562 -0.001544742345 -1266.97318783679 -0.000898271165 -1266.97322515360 -0.000037316813 -1266.97323054569 -0.000005392088 -1266.97313075532 0.000099790363 -1266.97313081496 -0.000000059636 -1266.97313055105 0.000000263908 -1266.97313096357 -0.000000412520 -1266.97313110090 -0.000000137326 -1266.97313110471 -0.000000003814 -1266.97313110493 -0.000000000217 -1266.97313110492 0.000000000008 -1266.97313110493 -0.000000000005 -1266.97313110 19 1.263720263905e+03 -5.685530627341e+03 1.801583497513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09439267e+00 2.56155403e+00 9.92645257e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.003029235 0.052884642 0.000084895 0.010509483 -0.009227665 -0.000011288 -0.035767630 -0.023275035 -0.086686834 -0.035746558 -0.023514144 0.086631103 0.091871785 -0.045399862 -0.000111241 -0.093130681 -0.043933247 0.000076051 0.059298314 0.039033793 0.000046051 0.004984693 0.082042820 0.000026841 -0.005564909 -0.008167722 -0.000012803 0.002016929 -0.009540497 -0.000037064 -0.001954871 -0.001485798 -0.009343646 -0.001953229 -0.001510833 0.009340393 0.007479506 0.004588402 0.000005551 -0.007874176 -0.005513712 -0.010791400 -0.007870303 -0.005541347 0.010779333 0.007795743 -0.001060813 0.000015156 -0.006945691 -0.005357343 0.000021632 0.001432708 -0.002611696 -0.000024409 0.000860548 0.001100125 0.000767592 0.000860753 0.001100974 -0.000768575 0.000102838 0.000148943 0.002569419 0.000103221 0.000155540 -0.002569583 0.001825361 0.007772683 -0.000000340 0.004636932 -0.002688207 -0.000006836 0.093130681 0.027815473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1267.00707675796 -1267.00728234005 -0.000205582086 -1267.00718677161 0.000095568435 -1267.00730198748 -0.000115215870 -1267.00732678037 -0.000024792882 -1267.00717641445 0.000150365914 -1267.00717633617 0.000000078282 -1267.00717649221 -0.000000156042 -1267.00717651044 -0.000000018229 -1267.00717679985 -0.000000289408 -1267.00717684698 -0.000000047133 -1267.00717684761 -0.000000000629 -1267.00717684770 -0.000000000088 -1267.00717684768 0.000000000023 -1267.00717684771 -0.000000000029 -1267.00717685 15 1.262279569242e+03 -5.630668842143e+03 1.775188633323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.155498 -18.884652 -18.816811 -18.816802 -18.803217 -18.801418 -14.227057 -14.221790 -10.035494 -10.033138 -9.999312 -9.994084 -9.966483 -9.962849 -9.962820 -9.961825 -9.961806 -9.958170 -7.756570 -5.780118 -5.774560 -5.765496 -1.125977 -1.116319 -1.074997 -0.971550 -0.956670 -0.846754 -0.801498 -0.790965 -0.769020 -0.733328 -0.732572 -0.666660 -0.630599 -0.605722 -0.593239 -0.562605 -0.542922 -0.520718 -0.504363 -0.486422 -0.484283 -0.480843 -0.475782 -0.447877 -0.445428 -0.444425 -0.433620 -0.430134 -0.428738 -0.419474 -0.408149 -0.374637 -0.373493 -0.359695 -0.350180 -0.307067 -0.298716 -0.286392 -0.283916 -0.277488 -0.271746 -0.267771 -0.260999 -0.254403 -0.242445 -0.231856 -0.156182 -0.144081 -0.089050 -0.082056 -0.059297 -0.050126 -0.016988 -0.011056 0.038835 0.043834 0.060136 0.069026 0.083300 0.095574 0.101606 0.106643 0.112116 0.113442 0.129700 0.137253 0.154476 0.167747 0.179432 0.193151 0.193808 0.198128 0.217847 0.229548 0.233268 0.255490 0.262189 0.278299 0.283941 0.288844 0.292656 0.296122 0.304612 0.309808 0.310106 0.326936 0.329060 0.330257 0.338887 0.346657 0.348941 0.358914 0.373891 0.382818 0.388396 0.391450 0.399931 0.410649 0.428579 0.440668 0.454993 0.464778 0.470304 0.495255 0.516595 0.523801 0.524809 0.537676 0.550994 0.552975 0.558689 0.569434 0.573862 0.588285 0.628389 0.629766 0.635967 0.645522 0.651276 0.661493 0.690498 0.701560 0.716988 0.720618 0.748544 0.754007 0.768048 0.771450 0.791091 0.812039 0.828748 0.830442 0.868422 0.872276 0.884100 0.903371 0.911521 0.937467 0.963660 0.968342 1.009504 1.022374 1.108026 1.146883 1.155354 1.215020 1.288511 1.309357 1.322838 1.352353 1.419803 1.529535 1.558162 1.686255 1.723938 1.734656 5.084303 5.104698 5.159008 7.448594 22.228465 22.279216 22.383047 22.473247 22.522425 22.530541 22.578349 22.641364 22.670703 22.723829 31.324665 31.325824 41.432190 41.444999 41.461408 41.536370 41.542037 191.714155 121.095943 29.115354 29.115866 29.117621 29.117019 29.117255 22.046848 22.047006 15.956465 15.955127 15.954832 15.955879 15.955298 15.953644 15.955881 15.953609 15.955091 15.955155 18.392779 17.452478 17.461001 17.473357 2.501508 2.450390 2.524821 2.819866 2.803450 1.587679 1.967327 1.911900 1.925870 1.641601 2.117630 2.050247 2.244283 1.510615 1.929235 1.713197 1.560992 1.899963 2.466112 1.601768 1.711366 2.142602 1.769013 2.322467 1.368775 2.206341 1.701655 1.697935 1.253436 1.640757 1.576776 1.282339 2.300479 1.401042 1.883013 1.753840 1.498677 2.059499 1.411634 1.577607 2.390364 2.463668 2.419480 2.584120 2.567632 1.823308 2.412445 2.471434 1.422032 1.968990 2.148282 2.150813 2.730009 1.803106 2.788292 2.361901 1.928084 3.252494 1.999273 2.122672 1.828973 1.492481 1.490962 1.352596 1.698189 2.128285 2.155861 1.496992 2.121254 2.336258 1.531685 1.964926 2.223334 1.292972 1.768479 2.051171 1.335791 1.811649 1.426248 2.045269 1.390950 1.747984 1.730146 1.794047 1.322069 1.555131 1.661269 1.544506 1.780211 1.993556 1.973532 1.769164 2.032226 2.081147 1.845713 1.871060 2.209236 2.905290 1.805606 1.974094 2.041196 2.268405 2.397236 2.207860 2.257409 2.613792 2.295226 2.230317 2.413513 2.303758 2.267462 3.210775 3.237852 2.746883 2.056729 2.473854 2.430590 2.628484 2.489485 2.639246 2.327578 2.564392 2.473712 2.311300 2.482389 2.332589 2.427316 2.595440 2.514868 2.642459 2.326181 2.432249 2.811844 2.535628 2.806972 2.851201 2.875853 2.931072 2.968323 2.840982 3.066139 3.236287 3.073241 2.651304 2.535272 2.809479 2.678969 3.031595 3.681395 3.986013 3.065112 4.849661 4.919933 5.392988 5.361603 5.366552 13.881181 13.827370 13.888352 29.808669 57.406684 57.401533 57.401940 57.408199 57.407189 57.402127 57.394632 57.396266 57.386990 57.383322 80.066857 80.066901 105.851704 105.851583 105.843642 105.838764 105.839445 495.339270 1.262279569242D+03 PT1272.900S 2017-12-18T06:49:40.000+01:00 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 S O O O O O N N C C C C C C C C C C H H H H H H 0.374702 -0.180311 -0.174902 -0.174893 -0.189712 -0.172814 0.040873 0.063132 -0.260940 -0.082700 -0.157815 -0.157805 0.358760 -0.335622 -0.335623 -0.234257 0.239677 -0.312470 0.267020 0.267024 0.290780 0.290782 0.282079 0.295033 0.00000 -18.80142 -14.22706 -14.22179 -10.03549 -10.03314 -9.99931 -9.99408 -9.96648 -9.96285 -9.96282 -9.96183 -9.96181 -9.95817 -7.75657 -5.78012 -5.77456 -5.76550 -1.12598 -1.11632 -1.07500 -0.97155 -0.95667 -0.84675 -0.80150 -0.79096 -0.76902 -0.73333 -0.73257 -0.66666 -0.63060 -0.60572 -0.59324 -0.56261 -0.54292 -0.52072 -0.50436 -0.48642 -0.48428 -0.48084 -0.47578 -0.44788 -0.44543 -0.44442 -0.43362 -0.43013 -0.42874 -0.41947 -0.40815 -0.37464 -0.37349 -0.35969 -0.35018 -0.30707 -0.29872 -0.28639 -0.28392 -0.27749 -0.27175 -0.26777 -0.26100 -0.25440 -0.24245 -0.23186 -0.15618 -0.14408 -0.08905 -0.08206 -0.05930 -0.05013 -0.01699 -0.01106 0.03884 0.04383 0.06014 0.06903 0.08330 0.09557 0.10161 0.10664 0.11212 0.11344 0.12970 0.13725 0.15448 0.16775 0.17943 0.19315 0.19381 0.19813 0.21785 0.22955 0.23327 0.25549 0.26219 0.27830 0.28394 0.28884 0.29266 0.29612 0.30461 0.30981 0.31011 0.32694 0.32906 0.33026 0.33889 0.34666 0.34894 0.35891 0.37389 0.38282 0.38840 0.39145 0.39993 0.41065 0.42858 0.44067 0.45499 0.46478 0.47030 0.49526 0.51660 0.52380 0.52481 0.53768 0.55099 0.55298 0.55869 0.56943 0.57386 0.58829 0.62839 0.62977 0.63597 0.64552 0.65128 0.66149 0.69050 0.70156 0.71699 0.72062 0.74854 0.75401 0.76805 0.77145 0.79109 0.81204 0.82875 0.83044 0.86842 0.87228 0.88410 0.90337 0.91152 0.93747 0.96366 0.96834 1.00950 1.02237 1.10803 1.14688 1.15535 1.21502 1.28851 1.30936 1.32284 1.35235 1.41980 1.52954 1.55816 1.68626 1.72394 1.73466 5.08430 5.10470 5.15901 7.44859 22.22847 22.27922 22.38305 22.47325 22.52242 22.53054 22.57835 22.64136 22.67070 22.72383 31.32467 31.32582 41.43219 41.44500 41.46141 41.53637 41.54204 191.71415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.15550 -18.88465 -18.81681 -18.81680 -18.80322 -18.80142 -14.22706 -14.22179 -10.03549 -10.03314 -9.99931 -9.99408 -9.96648 -9.96285 -9.96282 -9.96183 -9.96181 -9.95817 -7.75657 -5.78012 -5.77456 -5.76550 -1.12598 -1.11632 -1.07500 -0.97155 -0.95667 -0.84675 -0.80150 -0.79096 -0.76902 -0.73333 -0.73257 -0.66666 -0.63060 -0.60572 -0.59324 -0.56261 -0.54292 -0.52072 -0.50436 -0.48642 -0.48428 -0.48084 -0.47578 -0.44788 -0.44543 -0.44442 -0.43362 -0.43013 -0.42874 -0.41947 -0.40815 -0.37464 -0.37349 -0.35969 -0.35018 -0.30707 -0.29872 -0.28639 -0.28392 -0.27749 -0.27175 -0.26777 -0.26100 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6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74107 1.22730 0.97857 1.00636 1.09207 0.85784 1.78789 1.79534 1.81159 0.21193 0.21121 0.20844 0.57331 0.66223 0.87297 0.22005 0.52578 0.89301 1.13242 0.85920 0.96298 0.88799 1.16251 1.01607 1.23338 0.30549 0.17624 0.44119 1.13277 0.85881 0.99292 0.93111 1.19528 1.11237 0.97511 0.38520 0.37564 0.23627 1.13277 0.85881 0.99293 0.93111 1.19576 1.11119 0.97579 0.38546 0.37499 0.23663 1.13278 0.85881 0.99207 0.93459 0.94458 1.26979 1.06415 0.23100 0.40779 0.38150 1.13279 0.85879 0.99393 0.93359 0.97436 1.25577 1.04690 0.23887 0.39163 0.37297 1.15967 0.83046 0.89584 0.64484 0.99010 0.97430 0.94186 0.22320 0.26733 0.04442 1.15960 0.83055 0.89100 0.62606 0.95409 0.98719 0.98874 0.03466 0.16888 0.31137 1.17447 0.81398 0.74780 0.61429 0.81101 0.80215 0.94225 0.13124 0.13609 0.06468 1.17449 0.81406 0.77204 0.51195 0.92753 0.73136 0.85381 0.00638 0.01295 0.24553 1.17441 0.81405 0.75848 0.53250 0.86280 0.80524 0.93759 0.02252 0.13662 0.11101 1.17441 0.81405 0.75849 0.53248 0.86286 0.80503 0.93772 0.02267 0.13576 0.11146 1.17443 0.81399 0.77222 0.36569 0.79228 0.81140 0.95984 0.02294 0.12547 -0.22932 1.17439 0.81405 0.75869 0.55362 0.86603 0.80089 0.94576 0.12525 0.17117 0.11983 1.17439 0.81405 0.75869 0.55365 0.86594 0.80109 0.94565 0.12510 0.17152 0.11962 1.17432 0.81426 0.75080 0.51277 0.87810 0.93836 0.82316 -0.04937 0.13506 0.24516 1.17433 0.81416 0.77677 0.23785 0.78550 0.81465 0.94483 0.03432 -0.07936 0.20986 1.17439 0.81421 0.76168 0.49954 0.96590 0.88370 0.76652 0.17903 0.04398 0.21977 0.51093 0.22228 0.51093 0.22230 0.50467 0.20083 0.50466 0.20083 0.50733 0.21579 0.50396 0.19847 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 S O O O O O N N C C C C C C C C C C H H H H H H 0.323031 -0.177470 -0.195478 -0.195449 -0.217075 -0.199595 0.028003 0.047840 -0.237966 -0.050096 -0.155244 -0.154950 0.391059 -0.329678 -0.329705 -0.222621 0.287113 -0.308728 0.266785 0.266768 0.294503 0.294509 0.276877 0.297566 0.00000 1.08119822e+00 2.91237939e+00 -1.47357365e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7481 7.4025 -0.0037 7.8962 -125.4923 -121.3234 -103.0145 7.1602 -0.0344 -0.0170 -8.8822 -4.7133 13.5956 7.1602 -0.0344 -0.0170 138.9431 -24.4643 -0.1251 -19.4920 95.8649 -0.0696 -11.2501 -17.3453 -0.1759 0.0134 -6243.8387 -1847.4014 -398.7386 3.2778 -1.5696 108.2410 0.1053 -0.5215 -0.0932 -1403.2578 -1071.7878 -368.6817 -0.2257 -0.1795 -53.6365 0 -1267.0071768 4.838E-9 5.122E-4 -6.6037217,-3.5042446,10.1079664,5.3234525,-0.0255911,-0.0126459 C01 [X(C10H6N2O5S1)] 1.0811982 2.9123794 -0.0014736 @ 0.000470358 -0.001189817 0.000004914 -0.000604675 0.000732383 -0.000000215 -0.000040237 0.000006039 0.000738047 -0.000040721 0.000010384 -0.000740272 0.000259626 -0.000239199 -0.000042536 -0.000326395 -0.000321925 -0.000041509 0.000733723 0.000412993 0.000002360 -0.000015496 0.001519137 0.000119273 -0.000044216 -0.000054595 -0.000001618 -0.000686045 -0.000268904 -0.000025690 0.000381770 0.000266180 -0.000239303 0.000381086 0.000257523 0.000238877 -0.001880514 -0.001294037 -0.000002338 0.000489063 0.000361860 0.000035573 0.000492833 0.000362994 -0.000034166 0.000799759 -0.000459684 0.000031295 -0.000389609 -0.001315208 -0.000002043 0.000142328 0.001418407 -0.000040184 -0.000087876 -0.000039174 0.000070108 -0.000088823 -0.000038917 -0.000070313 -0.000046955 -0.000024699 0.000049698 -0.000046119 -0.000025704 -0.000049625 0.000044603 0.000039099 0.000001800 0.000102532 -0.000115138 -0.000002134 260.18239999999986 AuxInfo=1/0/N:14,15,11,12,18,16,13,9,17,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:24SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;s1;s1s2;s9;s9;s7;s11s13;s12s13;s10;s2s8;s16s17;s11;s12;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000234782 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H6N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.18239999999986 0 1 AuxInfo=1/0/N:14,15,11,12,18,16,13,9,17,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:24SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;s1;s1s2;s9;s9;s7;s11s13;s12s13;s10;s2s8;s16s17;s11;s12;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26217.inp" -scrdir="/scratch/" chk=000234782-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 000234782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001885 0.000513 0.019922 0.007191 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.984609e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.1935183691 200 468 200 68 68 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 24 24 24 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 0 260.18239999999986 AuxInfo=1/0/N:14,15,11,12,18,16,13,9,17,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:24SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;s1;s1s2;s9;s9;s7;s11s13;s12s13;s10;s2s8;s16s17;s11;s12;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.774073 0.000000 6.818327 6.741737 0.000000 6.818338 6.739689 2.283417 0.000000 6.269403 3.593655 9.097677 9.094795 0.000000 5.414136 2.719613 6.864829 6.859937 2.303557 0.000000 6.122175 6.095586 1.289759 1.289755 8.595465 6.367723 0.000000 5.195099 2.436467 7.877702 7.874588 1.300054 1.292918 7.344760 0.000000 1.855996 2.898964 4.999499 4.999511 6.415535 4.923452 4.267424 5.163644 0.000000 1.804142 1.400500 7.416924 7.416559 4.546425 4.088509 6.745000 3.585978 2.818120 0.000000 2.827848 3.481361 4.178730 4.805242 6.747878 5.095966 3.784108 5.491422 1.412296 3.614835 0.000000 2.827838 3.476996 4.805235 4.178750 6.743601 5.088766 3.784111 5.486513 1.412289 3.613958 2.464925 0.000000 4.629741 4.789575 2.383836 2.383838 7.632390 5.538001 1.492672 6.342507 2.774758 5.310998 2.422125 2.422119 0.000000 4.143651 4.419104 2.769740 3.650285 7.364040 5.408372 2.496587 6.087831 2.437097 4.836274 1.409693 2.844232 1.410143 0.000000 4.143646 4.415631 3.650292 2.769763 7.360076 5.401529 2.496597 6.083357 2.437097 4.835605 2.844239 1.409692 1.410141 2.475712 0.000000 2.906266 2.299481 8.766457 8.766863 4.283104 4.558822 8.114325 3.681211 4.201468 1.396566 4.948783 4.949496 6.695465 6.190491 6.191050 0.000000 3.959045 1.411197 7.868427 7.866589 2.315594 2.347125 7.268757 1.432027 4.309577 2.235999 4.814652 4.811327 6.056649 5.692174 5.689327 2.266047 0.000000 4.052869 2.303160 9.012399 9.011866 2.918195 3.683646 8.396505 2.570172 4.946257 2.273489 5.564708 5.563703 7.087480 6.638991 6.638126 1.436841 1.388457 0.000000 2.946613 3.674927 4.845470 5.779881 6.812493 5.384447 4.671025 5.633867 2.178080 3.646341 1.093699 3.451620 3.421168 2.177661 3.937846 4.829777 4.883397 5.485388 0.000000 2.946580 3.667575 5.779880 4.845504 6.804957 5.372362 4.671033 5.625365 2.178059 3.644766 3.451610 1.093695 3.421162 3.937834 2.177661 4.831022 4.877556 5.483537 4.347992 0.000000 5.019328 5.179814 2.424218 3.972568 7.876622 5.905851 2.692688 6.644788 3.441017 5.645459 2.191923 3.936527 2.171239 1.092717 3.454355 6.944004 6.358520 7.326550 2.538372 5.030203 0.000000 5.019313 5.174589 3.972598 2.424268 7.870080 5.894820 2.692717 6.637559 3.441010 5.644430 3.936534 2.191916 2.171244 3.454359 1.092716 6.944851 6.354015 7.325141 5.030214 2.538368 4.337561 0.000000 3.239971 3.346337 9.591889 9.593218 5.182351 5.637194 8.935567 4.710121 4.835191 2.220207 5.616415 5.618810 7.479306 6.936346 6.938285 1.087109 3.320715 2.264181 5.412385 5.416734 7.688725 7.691767 0.000000 5.077130 3.347989 10.013272 10.012950 2.829576 4.231961 9.416165 2.975047 6.032790 3.330441 6.625833 6.625234 8.136919 7.685405 7.684866 2.269997 2.206782 1.086670 6.496973 6.495842 8.336355 8.335447 2.754924 0.000000 C10H6N2O5S 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 0 260.18239999999986 AuxInfo=1/0/N:14,15,11,12,18,16,13,9,17,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:24SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;s5s6;s1;s1s2;s9;s9;s7;s11s13;s12s13;s10;s2s8;s16s17;s11;s12;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6091464 0.2019613 0.1649337 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= 7750 NPrTT= 40298 LenC2= 6621 LenP2D= 21504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.31D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1266.45080639341 -1266.08755910555 0.363247287869 -1266.70032858206 -0.612769476510 -1263.46332766313 3.237000918929 -1266.74111244054 -3.277784777418 -1266.89381183632 -0.152699395777 -1266.97797859620 -0.084166759883 -1266.99906473624 -0.021086140031 -1267.00658460397 -0.007519867734 -1267.00716821361 -0.000583609640 -1267.00726341976 -0.000095206149 -1267.00731719021 -0.000053770456 -1267.00732632698 -0.000009136767 -1267.00717882294 0.000147504041 -1267.00717799961 0.000000823336 -1267.00717872521 -0.000000725605 -1267.00717898391 -0.000000258698 -1267.00717924734 -0.000000263436 -1267.00717925489 -0.000000007547 -1267.00717925535 -0.000000000458 -1267.00717925540 -0.000000000050 -1267.00717925542 -0.000000000017 -1267.00717925544 -0.000000000026 -1267.00717926 23 1.262279552103e+03 -5.630668922942e+03 1.775188673214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082678. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 7.83D+02 2.42D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 1.23D+03 1.63D+01. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 2.69D+00 2.48D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 4.42D-03 8.17D-03. 70 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 9.65D-07 1.35D-04. 26 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 2.73D-10 2.70D-06. 3 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 5.84D-14 5.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 387 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.209 14.832 172.048 0.027 0.103 114.011 452.278 45.059 426.297 0.141 0.471 295.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1276.900S 2017-12-18T06:55:14.000+01:00 -88.15550 -18.88465 -18.81681 -18.81680 -18.80322 -18.80142 -14.22706 -14.22179 -10.03549 -10.03314 -9.99931 -9.99408 -9.96648 -9.96285 -9.96282 -9.96183 -9.96181 -9.95817 -7.75657 -5.78012 -5.77456 -5.76550 -1.12598 -1.11632 -1.07500 -0.97155 -0.95667 -0.84675 -0.80150 -0.79097 -0.76902 -0.73333 -0.73257 -0.66666 -0.63060 -0.60572 -0.59324 -0.56261 -0.54292 -0.52072 -0.50436 -0.48642 -0.48428 -0.48084 -0.47578 -0.44788 -0.44543 -0.44443 -0.43362 -0.43013 -0.42874 -0.41947 -0.40815 -0.37464 -0.37349 -0.35969 -0.35018 -0.30707 -0.29872 -0.28639 -0.28392 -0.27749 -0.27175 -0.26777 -0.26100 -0.25440 -0.24244 -0.23186 -0.15618 -0.14408 -0.08905 -0.08206 -0.05930 -0.05013 -0.01699 -0.01106 0.03883 0.04383 0.06013 0.06903 0.08330 0.09557 0.10161 0.10664 0.11212 0.11344 0.12970 0.13725 0.15448 0.16775 0.17943 0.19315 0.19381 0.19813 0.21785 0.22955 0.23327 0.25549 0.26218 0.27830 0.28394 0.28884 0.29266 0.29612 0.30461 0.30981 0.31010 0.32694 0.32906 0.33026 0.33887 0.34666 0.34894 0.35891 0.37389 0.38281 0.38839 0.39144 0.39993 0.41065 0.42858 0.44067 0.45499 0.46478 0.47030 0.49526 0.51660 0.52380 0.52481 0.53768 0.55099 0.55297 0.55869 0.56943 0.57386 0.58828 0.62839 0.62977 0.63597 0.64552 0.65127 0.66149 0.69050 0.70156 0.71699 0.72062 0.74855 0.75401 0.76805 0.77145 0.79109 0.81204 0.82875 0.83044 0.86843 0.87227 0.88410 0.90337 0.91152 0.93747 0.96366 0.96835 1.00951 1.02237 1.10802 1.14688 1.15535 1.21502 1.28851 1.30936 1.32284 1.35235 1.41980 1.52954 1.55816 1.68626 1.72394 1.73465 5.08430 5.10469 5.15901 7.44859 22.22846 22.27922 22.38305 22.47325 22.52242 22.53054 22.57835 22.64136 22.67070 22.72383 31.32466 31.32582 41.43219 41.44500 41.46141 41.53637 41.54204 191.71415 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 S O O O O O N N C C C C C C C C C C H H H H H H 0.323049 -0.177472 -0.195476 -0.195447 -0.217074 -0.199594 0.028007 0.047834 -0.237989 -0.050092 -0.155237 -0.154943 0.391051 -0.329682 -0.329709 -0.222637 0.287122 -0.308732 0.266784 0.266767 0.294507 0.294513 0.276881 0.297569 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O N N C C C C C C C C C C 0.323049 -0.177472 -0.195476 -0.195447 -0.217074 -0.199594 0.028007 0.047834 -0.237989 -0.050092 0.111547 0.111823 0.391051 -0.035175 -0.035196 0.054244 0.287122 -0.011163 0.00000 -1.12374287e+00 -2.89622824e+00 -9.93518213e-04 2.29209264e+02 1.48319417e+01 1.72047530e+02 2.71686381e-02 1.02614325e-01 1.14010776e+02 -27.5722 -21.0957 -3.1989 -0.0021 -0.0020 -0.0007 2.0893 9.4733 26.0933 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 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 -27.4742 -20.2617 26.0267 64.8137 67.4953 90.8784 132.1844 152.8748 179.2029 242.3918 262.9273 268.5474 296.9613 360.9050 368.3477 407.3087 463.1112 489.7024 503.8212 505.7269 547.8246 557.5259 609.9822 619.1084 662.2047 678.0652 690.5226 729.7190 732.4302 786.1258 797.3828 846.1639 863.2049 889.7739 894.9749 907.7771 985.8788 993.7577 996.3490 1014.8169 1066.2513 1087.3501 1095.0875 1102.3540 1139.2993 1176.1764 1189.0151 1214.6796 1259.8063 1284.5033 1335.2192 1358.7600 1366.4810 1390.7974 1406.2135 1434.6301 1458.1986 1542.6052 1587.3942 1599.8669 3165.7286 3166.8416 3188.9398 3191.5003 3238.4449 3259.2745 6.3702 4.8922 13.2998 10.0211 11.5727 9.3544 9.9707 10.8154 12.3442 6.7823 7.6940 9.6518 5.9956 11.5783 10.4870 2.8596 5.9678 5.4749 7.5499 8.7562 8.6743 6.0567 4.9659 7.1331 4.6460 9.5100 8.8380 4.9999 9.7748 9.5884 1.2556 1.2391 1.5793 8.4904 1.3768 7.5593 1.3676 1.3782 4.3323 1.3084 2.4281 4.3601 5.2868 1.3023 8.7226 1.2481 1.6716 7.4696 8.4729 1.2468 4.8678 8.2410 5.7657 6.7019 5.9259 6.9859 2.3146 6.7542 6.4147 8.3284 1.0908 1.0906 1.0957 1.0971 1.0957 1.1038 0.0028 0.0012 0.0053 0.0248 0.0311 0.0455 0.1026 0.1489 0.2336 0.2348 0.3134 0.4101 0.3115 0.8885 0.8383 0.2795 0.7541 0.7736 1.1291 1.3195 1.5338 1.1092 1.0886 1.6109 1.2004 2.5762 2.4829 1.5686 3.0895 3.4912 0.4704 0.5227 0.6933 3.9604 0.6498 3.6702 0.7832 0.8019 2.5339 0.7939 1.6264 3.0373 3.7354 0.9324 6.6707 1.0173 1.3924 6.4934 7.9230 1.2120 5.1131 8.9643 6.3433 7.6380 6.9040 8.4713 2.8998 9.4696 9.5235 12.5597 6.4406 6.4443 6.5651 6.5838 6.7705 6.9086 1.6823 0.7543 0.4716 0.0864 0.4623 5.9486 0.9724 0.3945 3.5194 2.2258 0.3521 2.6016 0.0947 3.6899 4.0892 0.0166 12.1299 2.3902 0.6215 6.3602 0.7410 0.2363 0.0472 0.3927 24.5461 11.3656 7.8860 11.6591 9.5121 47.2713 66.4587 0.0891 56.8379 24.8952 5.2196 2.9760 5.1613 0.0541 24.1725 36.4812 7.1203 9.1314 33.8507 14.7225 116.0430 27.4733 4.5889 242.0108 273.7782 0.0868 34.1411 111.7193 57.4941 23.7981 74.7266 397.8118 18.9248 35.9208 25.1919 1.4164 1.9892 0.0316 0.9843 4.4768 0.0465 6.8094 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 0.14 -0.06 0.02 -0.09 0.06 -0.02 -0.09 0.00 0.00 -0.09 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.04 -0.08 0.04 0.06 0.08 -0.04 0.06 0.00 0.00 -0.02 -0.08 0.05 0.01 0.08 -0.05 0.01 0.00 0.00 -0.32 0.00 0.00 -0.04 0.00 0.00 -0.31 -0.14 0.07 0.07 0.14 -0.07 0.07 -0.14 0.08 -0.01 0.14 -0.08 -0.01 0.00 0.00 -0.51 0.00 0.00 -0.48 0.00 0.00 -0.03 0.00 0.00 0.05 0.09 -0.13 -0.02 -0.09 0.12 -0.02 0.00 0.00 0.06 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 -0.03 0.13 -0.19 -0.02 -0.13 0.19 -0.03 0.00 0.00 -0.02 0.13 -0.19 -0.02 -0.13 0.19 -0.02 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.06 0.23 -0.33 -0.02 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