Gaussian 09 GINC-KIMIK2023 CBGUSER 000298949 EM64L-G09RevD.01 20-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 208.12929999999994 0 1 AuxInfo=1/0/N:15,10,14,11,12,16,13,6,9,7,8,5,4,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:24OO1O1NN1C3C3C3C3CC3C3C3C3CC2HHHHHHHH/rB:;;s2s3;;;s1;s1s6;s6s7;s7;s6;s8;s4s12;s11s13;s10;s5s9;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9940.inp" -scrdir="/scratch/" chk=000298949.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298949 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 3 4 5 6 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 15 15 15 7 8 4 4 13 16 8 9 11 9 10 12 16 15 17 18 14 19 13 20 14 21 22 23 24 1.4026 1.4093 1.2192 1.2196 1.4836 1.1573 1.4277 1.4527 1.3984 1.3829 1.4783 1.3874 1.4107 1.5259 1.116 1.1166 1.3929 1.091 1.4015 1.094 1.4132 1.0976 1.0991 1.0981 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 2 2 3 8 8 9 1 1 9 1 1 6 6 6 7 7 7 7 15 15 17 6 6 14 8 8 13 4 4 12 11 11 13 10 10 10 22 22 23 1 4 4 4 6 6 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 15 15 15 8 3 13 13 9 11 11 9 10 10 6 12 12 7 16 16 15 17 18 17 18 18 14 19 19 13 20 20 12 14 14 13 21 21 22 23 24 23 24 24 105.6955 125.0629 117.5235 117.4136 105.4703 119.1257 135.404 111.5282 113.4504 135.0183 110.1896 125.7055 124.1049 107.1164 125.5008 127.3828 111.6383 110.1622 109.3353 110.1202 110.0598 105.3334 118.2186 120.6273 121.154 114.8819 122.9987 122.1193 118.4964 118.6908 122.8129 120.8559 120.3756 118.7685 112.0328 110.8833 111.9077 107.0932 107.4043 107.2547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 5 5 16 16 9 9 15 15 -1 -2 180.1133 estimate D2E/DX2|estimate D2E/DX2 179.8675 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 7 7 2 2 3 3 9 9 11 11 8 8 11 11 8 8 9 9 1 1 10 10 1 1 1 9 9 9 1 1 6 6 7 7 7 17 17 17 18 18 18 6 6 19 19 8 8 20 20 4 4 12 12 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 8 8 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 14 9 10 6 12 12 14 12 14 1 12 1 12 7 16 7 16 14 19 14 19 6 16 6 16 15 17 18 15 17 18 13 20 13 20 22 23 24 22 23 24 22 23 24 13 21 13 21 4 14 4 14 11 21 11 21 -0.0232 -179.481 -0.0429 179.9598 -179.9993 0.0065 -0.0014 -179.9956 0.0883 -179.9143 -179.9688 0.0286 -0.0995 179.9753 179.9715 0.0463 -0.008 179.9912 179.9137 -0.0871 0.078 -179.9986 179.3743 -0.7023 -125.4097 -2.7336 112.5674 55.3038 177.9799 -66.7191 179.966 -0.0079 -0.0309 179.9952 -61.3791 179.0315 59.3209 175.9208 56.3314 -63.3792 60.2257 -59.3637 -179.0743 -0.0069 179.9951 179.9939 -0.004 -179.9791 0.0148 -0.005 179.989 179.9974 -0.0046 0.0035 -179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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= 6328 NPrTT= 33256 LenC2= 5659 LenP2D= 19368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.75D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00424 0.00586 0.01576 0.01674 0.01731 0.01812 0.01924 0.01987 0.02005 0.02061 0.02148 0.02163 0.02171 0.02810 0.04154 0.05505 0.05565 0.05719 0.07286 0.08686 0.09457 0.09738 0.13362 0.15062 0.15662 0.15993 0.16010 0.16022 0.16257 0.16831 0.22089 0.22494 0.23635 0.24392 0.24985 0.25002 0.25007 0.25568 0.25778 0.29711 0.30273 0.31867 0.32187 0.33807 0.33898 0.33944 0.34045 0.34318 0.34368 0.34726 0.35796 0.36242 0.38536 0.42029 0.42734 0.43524 0.44042 0.44542 0.45734 0.46968 0.47941 0.48948 0.67827 0.95656 1.29059 RFO step: Lambda=-1.12384320D-06. 1 2 3 0.00197267 0.00000278 0.00000000 0.00000205 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.66490 2.67394 2.44011 2.44198 2.80070 2.26143 2.69178 2.75526 2.67604 2.64323 2.81941 2.63372 2.68934 2.93825 2.09248 2.08647 2.65731 2.06682 2.67165 2.06300 2.68791 2.06484 2.08572 2.08538 2.08465 1.86232 2.16595 2.05913 2.05811 1.84732 2.08039 2.35547 1.92296 2.03845 2.32156 1.91678 2.19612 2.17028 1.87540 2.21573 2.19205 1.96922 1.90263 1.88962 1.90324 1.92379 1.87279 2.06582 2.11117 2.10620 2.00270 2.16455 2.11593 2.05951 2.07184 2.15184 2.09533 2.12035 2.06751 1.93872 1.91517 1.93555 1.88907 1.89280 1.89124 3.15321 3.13204 0.00257 3.12438 -0.00094 3.13680 3.14044 -0.00106 -0.00040 3.14128 -0.00095 -3.13875 3.14026 0.00246 0.00249 3.14001 -3.13863 -0.00110 -0.00067 3.14103 3.14040 -0.00109 -0.00318 -3.14077 -3.12061 0.02498 -1.12571 0.99143 3.02343 1.99049 -2.17556 -0.14356 -3.13985 0.00219 -0.00266 3.13938 -1.07110 3.12397 1.03516 3.09529 1.00717 -1.08163 1.04365 -1.04447 -3.13328 -0.00061 3.14112 3.14088 -0.00058 -3.14024 0.00126 0.00092 -3.14076 -3.14138 0.00008 0.00030 -3.14142 0.00018 -0.00012 0.00001 -0.00002 0.00023 0.00011 -0.00005 0.00008 -0.00009 -0.00012 0.00008 0.00011 -0.00002 -0.00012 0.00002 0.00003 0.00006 -0.00001 -0.00013 -0.00001 -0.00013 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00009 -0.00007 -0.00005 0.00014 -0.00008 0.00004 0.00003 -0.00007 0.00004 0.00001 -0.00004 0.00018 -0.00010 -0.00007 0.00002 -0.00006 0.00002 -0.00003 0.00001 0.00002 -0.00008 0.00007 0.00001 -0.00010 -0.00009 0.00019 -0.00010 0.00006 0.00004 -0.00003 -0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00008 0.00018 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00006 -0.00006 0.00001 -0.00005 0.00000 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00008 0.00023 0.00003 -0.00002 0.00003 0.00000 0.00008 -0.00002 0.00002 0.00005 -0.00004 0.00006 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00007 -0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00029 0.00030 0.00000 -0.00002 0.00002 -0.00004 -0.00019 0.00022 0.00013 0.00009 -0.00020 -0.00020 0.00028 -0.00012 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00004 -0.00001 0.00005 0.00011 -0.00004 -0.00004 0.00000 -0.00003 -0.00001 0.00046 -0.00014 0.00011 0.00016 -0.00007 -0.00003 0.00000 -0.00002 -0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00004 0.00006 -0.00037 0.00007 -0.00037 0.00003 0.00002 0.00003 0.00002 -0.00011 0.00033 -0.00016 0.00028 0.00052 0.00041 0.00021 0.00057 0.00047 0.00027 -0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00005 -0.00009 -0.00003 0.00005 0.00001 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00004 0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00069 -0.00044 -0.00002 -0.00007 0.00103 0.00008 -0.00016 0.00032 -0.00025 -0.00040 0.00023 0.00035 -0.00007 -0.00057 0.00011 0.00011 0.00021 -0.00004 -0.00034 -0.00006 -0.00037 -0.00006 0.00003 -0.00005 -0.00008 0.00000 -0.00003 -0.00001 0.00004 -0.00016 0.00061 -0.00045 -0.00022 0.00026 0.00003 0.00020 0.00017 -0.00038 0.00018 -0.00040 0.00023 0.00122 -0.00085 -0.00065 0.00051 -0.00010 -0.00020 -0.00017 0.00000 0.00017 -0.00047 0.00050 -0.00003 -0.00052 -0.00049 0.00100 -0.00059 0.00040 0.00020 -0.00015 -0.00013 0.00035 0.00003 -0.00010 0.00001 0.00085 0.00267 -0.00200 0.00137 0.00053 0.00095 -0.00003 0.00008 -0.00042 -0.00031 0.00104 0.00063 0.00059 0.00018 -0.00223 0.00048 -0.00168 0.00103 -0.00051 0.00016 -0.00112 -0.00045 0.00266 0.00000 -0.00146 -0.00413 0.00030 0.00114 0.00008 0.00462 0.00547 0.00441 -0.00017 -0.00037 0.00032 0.00012 -0.00055 -0.00040 -0.00055 -0.00062 -0.00048 -0.00062 -0.00062 -0.00047 -0.00062 0.00034 0.00057 -0.00032 -0.00009 -0.00037 -0.00049 -0.00018 -0.00030 0.00006 -0.00017 0.00018 -0.00005 0.00069 -0.00045 -0.00011 -0.00015 0.00127 0.00011 -0.00018 0.00035 -0.00025 -0.00032 0.00021 0.00037 -0.00001 -0.00061 0.00017 0.00010 0.00024 -0.00003 -0.00037 -0.00006 -0.00041 -0.00006 0.00000 -0.00005 -0.00008 0.00002 0.00004 -0.00005 0.00001 -0.00013 0.00059 -0.00046 -0.00022 -0.00003 0.00033 0.00020 0.00016 -0.00036 0.00014 -0.00059 0.00045 0.00135 -0.00076 -0.00085 0.00031 0.00018 -0.00032 -0.00015 0.00001 0.00014 -0.00051 0.00048 0.00003 -0.00054 -0.00052 0.00106 -0.00063 0.00039 0.00025 -0.00004 -0.00017 0.00030 0.00003 -0.00013 0.00000 0.00131 0.00252 -0.00189 0.00153 0.00047 0.00092 -0.00004 0.00006 -0.00045 -0.00035 0.00105 0.00060 0.00059 0.00014 -0.00217 0.00010 -0.00161 0.00066 -0.00048 0.00018 -0.00109 -0.00044 0.00255 0.00032 -0.00162 -0.00385 0.00081 0.00156 0.00030 0.00519 0.00594 0.00468 -0.00020 -0.00042 0.00032 0.00010 -0.00053 -0.00043 -0.00051 -0.00067 -0.00057 -0.00065 -0.00057 -0.00047 -0.00055 0.00035 0.00056 -0.00031 -0.00009 -0.00035 -0.00046 -0.00014 -0.00025 0.00003 -0.00018 0.00014 -0.00008 2.66559 2.67349 2.44001 2.44183 2.80197 2.26153 2.69160 2.75561 2.67579 2.64291 2.81962 2.63409 2.68933 2.93764 2.09265 2.08657 2.65755 2.06679 2.67128 2.06294 2.68750 2.06478 2.08572 2.08533 2.08457 1.86234 2.16599 2.05908 2.05811 1.84719 2.08098 2.35501 1.92273 2.03842 2.32188 1.91698 2.19627 2.16992 1.87553 2.21514 2.19251 1.97057 1.90187 1.88877 1.90355 1.92397 1.87247 2.06567 2.11118 2.10634 2.00219 2.16503 2.11596 2.05896 2.07132 2.15291 2.09470 2.12073 2.06775 1.93869 1.91500 1.93585 1.88910 1.89267 1.89124 3.15452 3.13456 0.00068 3.12591 -0.00047 3.13772 3.14041 -0.00100 -0.00085 3.14094 0.00010 -3.13816 3.14085 0.00260 0.00032 3.14011 -3.14024 -0.00044 -0.00115 3.14121 3.13930 -0.00153 -0.00063 -3.14045 -3.12223 0.02113 -1.12489 0.99299 3.02373 1.99568 -2.16962 -0.13888 -3.14006 0.00177 -0.00234 3.13948 -1.07163 3.12354 1.03465 3.09462 1.00660 -1.08229 1.04308 -1.04494 -3.13383 -0.00026 -3.14150 3.14057 -0.00067 -3.14059 0.00081 0.00078 -3.14101 -3.14135 -0.00010 0.00044 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000062 0.008145 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.836086e-06 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 3 4 5 6 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 15 15 15 7 8 4 4 13 16 8 9 11 9 10 12 16 15 17 18 14 19 13 20 14 21 22 23 24 1.4102 1.415 1.2913 1.2922 1.4821 1.1967 1.4244 1.458 1.4161 1.3987 1.492 1.3937 1.4231 1.5549 1.1073 1.1041 1.4062 1.0937 1.4138 1.0917 1.4224 1.0927 1.1037 1.1035 1.1032 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 2 2 3 8 8 9 1 1 9 1 1 6 6 6 7 7 7 7 15 15 17 6 6 14 8 8 13 4 4 12 11 11 13 10 10 10 22 22 23 1 4 4 4 6 6 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 15 15 15 8 3 13 13 9 11 11 9 10 10 6 12 12 7 16 16 15 17 18 17 18 18 14 19 19 13 20 20 12 14 14 13 21 21 22 23 24 23 24 24 106.7032 124.0999 117.9793 117.9208 105.8436 119.1977 134.9587 110.1772 116.7946 133.0153 109.8234 125.8283 124.3479 107.4523 126.9518 125.5954 112.8281 109.0127 108.2675 109.0477 110.2249 107.3029 118.3627 120.9611 120.6763 114.7464 124.0196 121.234 118.001 118.7075 123.2915 120.0536 121.4871 118.4593 111.0807 109.7313 110.8986 108.2359 108.4494 108.3601 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 5 16 9 15 -1 180.6659 -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 D52 D53 D54 8 8 7 7 2 2 3 3 9 9 11 11 8 8 11 11 8 8 9 9 1 1 10 10 1 1 1 9 9 9 1 1 6 6 7 7 7 17 17 17 18 18 18 6 6 19 19 8 8 20 20 4 4 12 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 8 8 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 13 13 13 13 14 14 14 9 10 6 12 12 14 12 14 1 12 1 12 7 16 7 16 14 19 14 19 6 16 6 16 15 17 18 15 17 18 13 20 13 20 22 23 24 22 23 24 22 23 24 13 21 13 21 4 14 4 14 11 21 11 0.1475 179.0138 -0.0536 179.7253 179.9342 -0.0607 -0.023 179.9821 -0.0544 -179.8372 179.9236 0.1407 0.1427 179.9096 -179.8301 -0.0632 -0.0385 179.9676 179.9315 -0.0624 -0.182 -179.9529 -178.7979 1.4312 -64.4981 56.805 173.2298 114.0465 -124.6503 -8.2256 -179.9004 0.1252 -0.1523 179.8733 -61.3695 178.9901 59.3103 177.3471 57.7067 -61.9731 59.7968 -59.8436 -179.5235 -0.0347 -180.0271 179.9592 -0.0332 -179.9223 0.0724 0.0529 -179.9524 -179.9879 0.0047 0.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:15,10,14,11,12,16,13,6,9,7,8,5,4,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:24OO1O1NN1C3C3C3C3CC3C3C3C3CC2HHHHHHHH/rB:;;s2s3;;;s1;s1s6;s6s7;s7;s6;s8;s4s12;s11s13;s10;s5s9;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.993899 0.000000 5.122622 2.163848 0.000000 4.961573 1.219150 1.219637 0.000000 4.810899 8.212227 8.557613 7.761971 0.000000 2.326686 4.926225 4.962405 4.262151 3.609848 0.000000 1.402615 6.855666 6.304154 5.954661 3.581380 2.281552 0.000000 1.409348 4.665246 4.098871 3.717357 4.802913 1.427700 2.241232 0.000000 2.302907 6.377029 6.276124 5.671830 2.568035 1.452739 1.382919 2.292433 0.000000 2.408932 8.265695 7.530144 7.306366 4.112045 3.752138 1.478288 3.603794 2.643837 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13242 0.85919 0.96110 0.89840 0.99381 1.19201 1.23160 0.17592 0.35020 0.44509 1.13260 0.85893 0.98258 0.90568 1.22387 1.07892 1.04739 0.33983 0.26094 0.34968 1.13260 0.85893 0.98213 0.90648 1.33379 0.97297 1.04408 0.40554 0.19713 0.34778 1.15949 0.83052 0.90100 0.55812 1.03057 0.96982 0.98408 0.18678 0.05733 0.28403 1.16036 0.82964 0.94561 0.76133 0.93231 0.96172 0.84528 0.17488 0.17105 0.21318 1.17430 0.81377 0.75621 0.43523 0.90523 0.92238 0.80286 -0.08975 -0.12006 0.21262 1.17452 0.81371 0.78159 0.36250 0.81402 0.89118 0.79394 -0.10077 -0.00557 0.18247 1.17435 0.81379 0.76688 0.34024 0.88011 0.83521 0.85407 -0.08676 0.00932 0.19684 1.17411 0.81398 0.73919 0.38294 0.90075 0.89953 0.89849 -0.08561 -0.03437 0.22535 1.17418 0.81426 0.72172 0.65797 0.87811 0.91931 0.90934 0.10229 0.19593 0.12590 1.17432 0.81401 0.74804 0.57365 0.91917 0.94360 0.77584 0.04131 0.14680 0.21980 1.17429 0.81402 0.74658 0.60409 0.91568 0.95953 0.77538 0.16688 0.15782 0.20452 1.17436 0.81395 0.76638 0.37140 0.78307 0.94552 0.85703 -0.04989 -0.25595 0.21329 1.17435 0.81405 0.75334 0.55766 0.94453 0.92234 0.75877 0.12904 0.10901 0.21310 1.17420 0.81438 0.72519 0.69063 0.90459 0.94169 0.87897 0.18726 0.22559 0.14679 1.17448 0.81350 0.77932 0.26441 0.87913 0.89320 0.81500 0.21730 0.20368 0.19833 0.50357 0.24659 0.50317 0.25430 0.51239 0.21802 0.50052 0.18930 0.50430 0.20885 0.51192 0.24004 0.51212 0.25323 0.51197 0.25491 -3.5581 -2.1712 0.2650 4.1766 -116.0791 -93.2509 -90.7804 17.1440 -3.1664 0.7382 -16.0423 6.7859 9.2564 17.1440 -3.1664 0.7382 -109.4765 6.2707 9.0716 19.9427 -50.8219 8.9763 6.6832 2.7066 3.1044 -2.9714 -5141.5127 -1039.7743 -169.4741 169.7809 -153.7871 13.4568 50.6570 -101.6226 55.9391 -1022.1311 -741.6859 -204.9861 47.8639 -53.8919 -28.7772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:15,10,14,11,12,16,13,6,9,7,8,5,4,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:24OO1O1NN1C3C3C3C3CC3C3C3C3CC2HHHHHHHH/rB:;;s2s3;;;s1;s1s6;s6s7;s7;s6;s8;s4s12;s11s13;s10;s5s9;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079968 0.000000 5.158755 2.282144 0.000000 4.976015 1.291252 1.292239 0.000000 4.856191 8.346610 8.690555 7.845609 0.000000 2.323410 4.998912 5.021626 4.273201 3.680083 0.000000 1.410206 6.958925 6.365708 5.988824 3.622529 2.303382 0.000000 1.414988 4.743280 4.142456 3.725483 4.866756 1.424431 2.266693 0.000000 2.303452 6.455715 6.336519 5.689326 2.619770 1.458020 1.398740 2.299746 0.000000 2.472159 8.400297 7.629420 7.376484 4.086765 3.781921 1.491967 3.662945 2.651366 0.000000 3.650421 4.179243 4.827893 3.793759 4.168459 1.416097 3.707074 2.449969 2.654990 5.169456 0.000000 2.500669 3.643733 2.752969 2.482484 6.140907 2.492313 3.619790 1.393705 3.650400 4.936566 2.902850 0.000000 3.718610 2.378974 2.379073 1.482069 6.388194 2.791291 4.590006 2.364485 4.210689 6.022314 2.450289 1.413774 0.000000 4.181099 2.773160 3.658427 2.498973 5.574388 2.423766 4.647599 2.778988 3.853306 6.139283 1.406190 2.495900 1.422381 0.000000 3.089140 8.955427 8.000915 7.878920 5.078675 4.652080 2.538414 4.332941 3.686863 1.554853 6.016329 5.452718 6.617463 6.873324 0.000000 3.676667 7.434232 7.597529 6.825447 1.196696 2.577954 2.509797 3.686616 1.423138 3.245698 3.316898 4.989508 5.349294 4.692564 4.296944 0.000000 2.725755 8.692356 7.750829 7.613246 4.850162 4.331476 2.128020 4.008148 3.352338 1.107294 5.720654 5.160717 6.333139 6.585763 2.183443 4.018850 0.000000 3.380022 9.031136 8.470919 8.095807 3.434265 4.161363 2.116065 4.379951 2.796333 1.104110 5.448346 5.731402 6.678515 6.583348 2.196269 2.868175 1.781125 0.000000 4.513147 4.837899 5.796473 4.675182 3.754475 2.189778 4.285343 3.450582 3.010461 5.656422 1.093715 3.996565 3.446826 2.177817 6.558923 3.185508 6.277449 5.733994 0.000000 2.843108 3.984568 2.428586 2.701834 7.064265 3.495129 4.170908 2.199248 4.492356 5.300436 3.994319 1.091693 2.188874 3.482173 5.651332 5.885857 5.381770 6.219053 5.088008 0.000000 5.273765 2.407867 3.960161 2.676558 6.229167 3.429817 5.700027 3.870392 4.807069 7.190917 2.185482 3.461686 2.167564 1.092666 7.928394 5.478224 7.650521 7.579510 2.534910 4.352025 0.000000 3.487892 8.937202 8.163648 7.940612 4.781368 4.616209 2.828198 4.497993 3.653785 2.206868 5.871679 5.630251 6.658514 6.780418 1.103715 4.095268 3.108142 2.550656 6.317517 5.939962 7.782969 0.000000 4.078057 10.030648 9.009294 8.935595 5.691720 5.683659 3.479587 5.378649 4.619974 2.189503 7.056505 6.489362 7.685616 7.947010 1.103537 5.056838 2.500269 2.530436 7.555107 6.626850 9.004364 1.788371 0.000000 2.818154 8.548633 7.368270 7.401876 5.868022 4.732254 2.809474 4.093864 4.066513 2.204135 6.086130 5.002758 6.266624 6.739639 1.103151 4.950244 2.545342 3.114482 6.778914 5.011910 7.808988 1.790465 1.789315 0.000000 1.0891367 0.2879428 0.2320292 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= 169 169 169 169 169 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 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 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 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= 6328 NPrTT= 33256 LenC2= 5641 LenP2D= 19240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.02D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -757.729245999635 -757.850294764196 -0.121048764561 -757.996225949309 -0.145931185113 -757.218104405302 0.778121544007 -757.985753607897 -0.767649202595 -758.056112614370 -0.070359006473 -758.073130946497 -0.017018332127 -758.078723841229 -0.005592894732 -758.078835499204 -0.000111657975 -758.078847571526 -0.000012072323 -758.078849472900 -0.000001901374 -758.078825667409 0.000023805491 -758.078825738541 -0.000000071132 -758.078825808593 -0.000000070052 -758.078825876757 -0.000000068163 -758.078825900316 -0.000000023560 -758.078825905947 -0.000000005630 -758.078825906131 -0.000000000184 -758.078825906178 -0.000000000047 -758.078825906170 0.000000000008 -758.078825906 20 7.555127483979e+02 -3.761861013760e+03 1.251746430043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39985844e+00 -8.54208384e-01 1.04260864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006351267 0.005228678 -0.000952478 0.055869955 0.077925325 -0.015001493 0.029526725 -0.090932678 0.018149375 -0.071276659 0.010487858 -0.002513454 -0.057760111 0.064803307 -0.013093304 -0.003456315 -0.014980417 0.002791723 -0.002396336 -0.015668004 0.006508127 0.001306229 0.003847923 -0.000764924 0.007670996 0.004563620 -0.001566121 -0.008965270 -0.007570121 0.012557490 -0.004698714 0.009290861 -0.001851660 0.000559812 -0.010227640 0.001906669 -0.006286297 0.004319632 -0.000868267 0.013384736 0.009112147 -0.001693729 -0.011050265 0.000767793 -0.008105491 0.048742124 -0.058772167 0.012265399 0.002033185 0.008321967 -0.001814256 0.000992991 -0.000332482 -0.004637831 0.000249889 0.002092872 -0.000398099 0.000737515 0.001712659 -0.000336060 -0.000879940 -0.003149209 0.000612770 -0.000823599 0.003127787 0.000038248 -0.003025314 -0.002375539 0.001418122 0.003193396 -0.001594172 -0.002650758 0.090932678 0.023473478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.098085467233 -758.098540991990 -0.000455524756 -758.098531249231 0.000009742758 -758.098545452289 -0.000014203058 -758.098517780931 0.000027671358 -758.098507560925 0.000010220006 -758.098517729688 -0.000010168763 -758.098518300175 -0.000000570487 -758.098518321898 -0.000000021723 -758.098518335219 -0.000000013321 -758.098518336348 -0.000000001129 -758.098518336441 -0.000000000093 -758.098518336443 -0.000000000003 -758.098518336 13 7.546127824370e+02 -3.735150480561e+03 1.239012503532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2.682314 2.727912 2.855404 2.633179 3.003919 2.690808 3.080858 2.820519 2.906282 3.896240 3.887504 2.962304 4.859295 5.408346 5.404456 57.409676 57.411965 57.411272 57.412300 57.403774 57.402131 57.400252 57.386660 57.400470 57.391179 57.384346 80.066897 80.057871 105.851735 105.842052 105.838211 7.546127824370D+02 PT2838S 2018-04-20T16:02:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C H H H H H H H H -0.239747 -0.180412 -0.181428 0.038264 0.004637 0.187207 0.292413 0.215968 0.085647 -0.499006 -0.356540 -0.518799 0.380823 -0.376195 -0.689291 -0.238345 0.249842 0.242524 0.269589 0.310188 0.286846 0.248040 0.234646 0.233125 0.00000 -10.02305 -10.00957 -9.99405 -9.98118 -9.97483 -9.97153 -9.96251 -9.95538 -9.95305 -9.94719 -9.91707 -1.11830 -1.06420 -0.96297 -0.86042 -0.83975 -0.79661 -0.76823 -0.72938 -0.72304 -0.65984 -0.63017 -0.60899 -0.59589 -0.55178 -0.52823 -0.49548 -0.48820 -0.47825 -0.46843 -0.45602 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.87263 -18.80900 -18.80857 -14.22045 -14.03932 -10.02305 -10.00957 -9.99405 -9.98118 -9.97483 -9.97153 -9.96251 -9.95538 -9.95305 -9.94719 -9.91707 -1.11830 -1.06420 -0.96297 -0.86042 -0.83975 -0.79661 -0.76823 -0.72938 -0.72304 -0.65984 -0.63017 -0.60899 -0.59589 -0.55178 -0.52823 -0.49548 -0.48820 -0.47825 -0.46843 -0.45602 -0.44250 -0.43921 -0.42617 -0.42253 -0.39923 -0.38937 -0.37434 -0.35909 -0.35368 -0.35113 -0.34858 -0.33594 -0.32397 -0.31715 -0.29566 -0.27741 -0.26602 -0.26309 -0.24708 -0.24391 -0.14879 -0.10052 -0.07387 -0.05633 -0.04541 0.02221 0.03571 0.05341 0.06757 0.07919 0.08900 0.09483 0.09867 0.11128 0.12094 0.12972 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13240 0.85923 0.95763 0.90397 0.98656 1.19599 1.23439 0.17669 0.35360 0.44857 1.13277 0.85881 0.99205 0.92989 1.16696 1.07853 1.03921 0.34099 0.29444 0.36962 1.13276 0.85882 0.99159 0.93035 1.34084 0.90119 1.04343 0.43554 0.19799 0.37206 1.15966 0.83047 0.89445 0.64596 1.00075 0.94531 0.96296 0.17070 0.05306 0.31229 1.16046 0.82959 0.95347 0.78242 0.90234 0.95792 0.83590 0.18799 0.17639 0.22915 1.17432 0.81380 0.75537 0.44692 0.90412 0.92125 0.79630 -0.09286 -0.13202 0.22354 1.17455 0.81371 0.77934 0.39685 0.82705 0.87006 0.78315 -0.09999 -0.01403 0.18993 1.17436 0.81380 0.76718 0.33955 0.86188 0.84829 0.85281 -0.08739 -0.00583 0.20335 1.17416 0.81399 0.74023 0.40552 0.89624 0.89188 0.88705 -0.09336 -0.05474 0.24228 1.17421 0.81423 0.72225 0.67051 0.86973 0.92078 0.90655 0.13760 0.14968 0.12685 1.17435 0.81403 0.74856 0.58287 0.90787 0.94836 0.76353 0.03924 0.14989 0.22396 1.17430 0.81403 0.74746 0.60934 0.90693 0.96837 0.76540 0.15922 0.15730 0.20591 1.17439 0.81399 0.76653 0.37720 0.77773 0.94280 0.84962 -0.08561 -0.25853 0.22926 1.17438 0.81406 0.75455 0.56358 0.94540 0.91960 0.74949 0.13662 0.09786 0.21817 1.17425 0.81440 0.72676 0.68793 0.93208 0.90589 0.86540 0.21793 0.19368 0.14195 1.17454 0.81357 0.78169 0.30430 0.85713 0.88989 0.79675 0.21841 0.19214 0.20560 0.50625 0.25234 0.50854 0.24639 0.51073 0.22017 0.50041 0.18656 0.50527 0.20344 0.50931 0.26224 0.50974 0.25679 0.50904 0.25337 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 O O O N N C C C C C C C C C C C H H H H H H H H -0.249021 -0.203264 -0.204562 0.024393 -0.015633 0.189269 0.279361 0.231997 0.096748 -0.492393 -0.352662 -0.508261 0.412605 -0.373709 -0.660273 -0.234009 0.241409 0.245069 0.269101 0.313035 0.291294 0.228449 0.233469 0.237588 0.00000 -1.57881838e+00 -8.03715644e-01 2.86383019e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0130 -2.0428 0.0728 4.5036 -116.1553 -95.4719 -91.2892 19.7500 1.8014 -1.0127 -15.1831 5.5002 9.6829 19.7500 1.8014 -1.0127 -113.7065 -13.0641 3.0371 32.1039 -52.4470 6.1448 8.3579 -2.6331 -1.5210 3.2664 -5023.3070 -1260.4323 -163.5705 267.2468 78.1878 113.7889 -61.5106 30.5834 -55.2797 -1071.6632 -728.4539 -235.8076 -33.7700 22.1429 -14.1208 0 -758.0985183 8.419E-9 1.313E-4 -11.2882835,4.0892833,7.1990002,14.6836662,1.3392964,-0.7529255 C01 [X(C11H8N2O3)] -1.5788184 -0.8037156 0.0286383 @ 0.000292411 0.000031147 0.000050362 0.000015590 0.000002686 0.000017040 0.000008483 0.000021054 0.000018804 0.000194482 -0.000090526 -0.000055550 -0.000064851 0.000084556 0.000106703 0.000278809 -0.000007959 -0.000081560 -0.000106250 0.000173598 -0.000196405 -0.000288355 -0.000001789 0.000047569 -0.000070138 -0.000084999 0.000339001 -0.000102265 -0.000150269 -0.000163158 -0.000177999 -0.000028677 -0.000017692 0.000261822 -0.000061628 -0.000028437 -0.000591624 0.000128785 0.000060927 0.000249803 -0.000038562 -0.000014564 -0.000020673 0.000023482 0.000127760 0.000062441 -0.000112501 -0.000239524 0.000042304 0.000036671 0.000046270 -0.000000855 0.000046538 -0.000010172 -0.000001419 -0.000015572 0.000001250 0.000026338 0.000016952 -0.000004042 0.000002824 -0.000018008 0.000010394 0.000005725 0.000022284 -0.000000602 0.000010828 0.000010156 0.000011079 -0.000027432 0.000012582 -0.000025451 208.12929999999994 AuxInfo=1/0/N:15,10,14,11,12,16,13,6,9,7,8,5,4,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:24OO1O1NN1C3C3C3C3CC3C3C3C3CC2HHHHHHHH/rB:;;s2s3;;;s1;s1s6;s6s7;s7;s6;s8;s4s12;s11s13;s10;s5s9;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000298949 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:15,10,14,11,12,16,13,6,9,7,8,5,4,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:24OO1O1NN1C3C3C3C3CC3C3C3C3CC2HHHHHHHH/rB:;;s2s3;;;s1;s1s6;s6s7;s7;s6;s8;s4s12;s11s13;s10;s5s9;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10803.inp" -scrdir="/scratch/" chk=000298949-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298949 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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| 0.000589 0.000133 0.026709 0.007796 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.399089e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.4266588680 176 416 176 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 208.12929999999994 AuxInfo=1/0/N:15,10,14,11,12,16,13,6,9,7,8,5,4,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:24OO1O1NN1C3C3C3C3CC3C3C3C3CC2HHHHHHHH/rB:;;s2s3;;;s1;s1s6;s6s7;s7;s6;s8;s4s12;s11s13;s10;s5s9;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079968 0.000000 5.158755 2.282144 0.000000 4.976015 1.291252 1.292239 0.000000 4.856191 8.346610 8.690555 7.845609 0.000000 2.323410 4.998912 5.021626 4.273201 3.680083 0.000000 1.410206 6.958926 6.365709 5.988824 3.622530 2.303383 0.000000 1.414988 4.743280 4.142456 3.725484 4.866756 1.424431 2.266693 0.000000 2.303452 6.455715 6.336519 5.689326 2.619770 1.458020 1.398740 2.299746 0.000000 2.472159 8.400297 7.629420 7.376484 4.086766 3.781922 1.491967 3.662945 2.651367 0.000000 3.650421 4.179243 4.827893 3.793759 4.168459 1.416097 3.707074 2.449969 2.654989 5.169456 0.000000 2.500669 3.643733 2.752969 2.482485 6.140907 2.492313 3.619790 1.393705 3.650401 4.936567 2.902851 0.000000 3.718610 2.378974 2.379072 1.482069 6.388194 2.791291 4.590006 2.364484 4.210689 6.022314 2.450290 1.413774 0.000000 4.181099 2.773161 3.658427 2.498973 5.574388 2.423765 4.647599 2.778988 3.853305 6.139283 1.406190 2.495900 1.422382 0.000000 3.089140 8.955427 8.000915 7.878920 5.078676 4.652080 2.538413 4.332942 3.686864 1.554853 6.016329 5.452718 6.617463 6.873324 0.000000 3.676667 7.434232 7.597529 6.825446 1.196696 2.577953 2.509797 3.686616 1.423138 3.245698 3.316898 4.989508 5.349294 4.692563 4.296944 0.000000 2.725756 8.692357 7.750830 7.613247 4.850162 4.331476 2.128020 4.008149 3.352338 1.107294 5.720654 5.160718 6.333140 6.585763 2.183443 4.018850 0.000000 3.380023 9.031136 8.470920 8.095808 3.434265 4.161363 2.116065 4.379951 2.796334 1.104110 5.448347 5.731403 6.678515 6.583348 2.196269 2.868175 1.781125 0.000000 4.513146 4.837898 5.796472 4.675181 3.754475 2.189777 4.285343 3.450581 3.010460 5.656422 1.093714 3.996564 3.446826 2.177817 6.558922 3.185507 6.277449 5.733994 0.000000 2.843108 3.984568 2.428586 2.701834 7.064265 3.495129 4.170909 2.199248 4.492356 5.300436 3.994320 1.091692 2.188873 3.482173 5.651333 5.885857 5.381771 6.219054 5.088008 0.000000 5.273765 2.407867 3.960160 2.676558 6.229167 3.429817 5.700028 3.870393 4.807069 7.190917 2.185482 3.461686 2.167565 1.092666 7.928394 5.478224 7.650522 7.579510 2.534911 4.352025 0.000000 3.487892 8.937203 8.163649 7.940613 4.781369 4.616209 2.828198 4.497993 3.653785 2.206868 5.871679 5.630252 6.658515 6.780418 1.103714 4.095268 3.108142 2.550656 6.317518 5.939963 7.782970 0.000000 4.078057 10.030649 9.009295 8.935596 5.691721 5.683660 3.479587 5.378650 4.619975 2.189504 7.056506 6.489362 7.685616 7.947010 1.103537 5.056838 2.500269 2.530437 7.555108 6.626851 9.004365 1.788371 0.000000 2.818155 8.548633 7.368271 7.401877 5.868022 4.732254 2.809473 4.093865 4.066513 2.204135 6.086131 5.002759 6.266625 6.739639 1.103151 4.950244 2.545342 3.114482 6.778914 5.011911 7.808989 1.790465 1.789315 0.000000 C11H8N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:15,10,14,11,12,16,13,6,9,7,8,5,4,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:24OO1O1NN1C3C3C3C3CC3C3C3C3CC2HHHHHHHH/rB:;;s2s3;;;s1;s1s6;s6s7;s7;s6;s8;s4s12;s11s13;s10;s5s9;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0891366 0.2879428 0.2320292 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= 6328 NPrTT= 33256 LenC2= 5641 LenP2D= 19240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.02D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -757.737302016444 -757.856139920243 -0.118837903799 -758.000392201640 -0.144252281397 -756.922863508940 1.077528692701 -757.956457721791 -1.033594212851 -757.990477956613 -0.034020234822 -758.077791823633 -0.087313867020 -758.095502708282 -0.017710884649 -758.098423651203 -0.002920942921 -758.098536370687 -0.000112719484 -758.098549618174 -0.000013247487 -758.098514628441 0.000034989733 -758.098514308513 0.000000319929 -758.098514862924 -0.000000554411 -758.098514789470 0.000000073454 -758.098514903168 -0.000000113698 -758.098514909955 -0.000000006787 -758.098514910465 -0.000000000511 -758.098514910527 -0.000000000061 -758.098514910523 0.000000000004 -758.098514911 20 7.546128075803e+02 -3.735150487181e+03 1.239012505822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 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= 8.96D-15 1.33D-09 XBig12= 7.53D+02 2.09D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.96D-15 1.33D-09 XBig12= 5.18D+02 5.20D+00. 72 vectors produced by pass 2 Test12= 8.96D-15 1.33D-09 XBig12= 2.05D+00 1.88D-01. 72 vectors produced by pass 3 Test12= 8.96D-15 1.33D-09 XBig12= 1.59D-03 5.26D-03. 62 vectors produced by pass 4 Test12= 8.96D-15 1.33D-09 XBig12= 3.38D-07 6.06D-05. 18 vectors produced by pass 5 Test12= 8.96D-15 1.33D-09 XBig12= 2.91D-11 5.17D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.33D-09 XBig12= 4.46D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.612 6.828 159.341 -4.019 6.642 65.772 466.443 10.487 419.246 -16.155 34.108 101.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1147.200S 2018-04-20T16:07:39.000+02:00 -18.87263 -18.80900 -18.80857 -14.22045 -14.03932 -10.02305 -10.00956 -9.99405 -9.98118 -9.97483 -9.97152 -9.96251 -9.95538 -9.95305 -9.94719 -9.91707 -1.11830 -1.06420 -0.96297 -0.86042 -0.83975 -0.79661 -0.76823 -0.72938 -0.72304 -0.65984 -0.63017 -0.60899 -0.59589 -0.55178 -0.52823 -0.49547 -0.48820 -0.47825 -0.46843 -0.45602 -0.44250 -0.43920 -0.42617 -0.42253 -0.39923 -0.38937 -0.37434 -0.35909 -0.35368 -0.35113 -0.34858 -0.33594 -0.32397 -0.31715 -0.29566 -0.27741 -0.26602 -0.26309 -0.24708 -0.24391 -0.14878 -0.10052 -0.07387 -0.05633 -0.04542 0.02221 0.03571 0.05341 0.06758 0.07919 0.08900 0.09483 0.09868 0.11129 0.12095 0.12972 0.13533 0.14022 0.14389 0.15443 0.16348 0.16719 0.17515 0.19026 0.19627 0.20871 0.21882 0.23478 0.24219 0.24832 0.25843 0.26186 0.26933 0.28274 0.28714 0.29584 0.29874 0.30528 0.31751 0.32210 0.33703 0.34245 0.34469 0.35343 0.36111 0.37276 0.37928 0.38883 0.39461 0.39780 0.41369 0.43954 0.44575 0.45957 0.46719 0.47029 0.47581 0.51148 0.51906 0.53619 0.54934 0.55564 0.57468 0.58328 0.60377 0.61551 0.62582 0.66869 0.67064 0.67764 0.69168 0.71111 0.74007 0.74567 0.78685 0.80120 0.82005 0.82859 0.86590 0.88358 0.89032 0.91414 0.92929 0.96403 0.99066 1.01975 1.02275 1.05178 1.05969 1.06795 1.07944 1.09764 1.10992 1.14623 1.18092 1.22946 1.29304 1.32732 1.34857 1.36624 1.39722 1.54037 1.72057 1.75593 22.24222 22.43794 22.50697 22.52647 22.54535 22.58495 22.61052 22.62619 22.66900 22.69983 22.74953 31.33474 31.47221 41.44025 41.48952 41.55052 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 O O O N N C C C C C C C C C C C H H H H H H H H -0.249032 -0.203265 -0.204552 0.024386 -0.015640 0.189295 0.279331 0.231897 0.096759 -0.492391 -0.352576 -0.508108 0.412559 -0.373732 -0.660268 -0.233969 0.241395 0.245062 0.269072 0.312988 0.291289 0.228441 0.233470 0.237588 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 O O O N N C C C C C C C C C C C -0.249032 -0.203265 -0.204552 0.024386 -0.015640 0.189295 0.279331 0.231897 0.096759 -0.005935 -0.083503 -0.195119 0.412559 -0.082444 0.039232 -0.233969 0.00000 1.60644129e+00 -7.44011868e-01 -7.46499122e-02 2.41612433e+02 6.82806558e+00 1.59340636e+02 -4.01912609e+00 6.64174490e+00 6.57717718e+01 -0.0008 -0.0003 0.0005 1.4785 3.4892 6.9474 37.9137 58.0612 63.5385 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 37.9091 58.0553 63.5352 96.9134 101.5909 149.6776 167.8876 207.6080 233.3422 276.2331 290.3202 320.5287 374.7863 402.1479 440.6044 491.4016 504.8377 525.7416 547.9018 569.4288 604.9895 670.7770 683.3071 698.0091 701.5477 760.2158 764.5168 787.9456 854.4262 880.9193 904.9672 920.1437 976.6061 991.3783 1024.6465 1050.7983 1061.3498 1106.9988 1137.7720 1157.3712 1207.1563 1223.1626 1252.5300 1279.4400 1310.6524 1356.3894 1364.8312 1393.9976 1415.3984 1443.4209 1458.4633 1469.4990 1475.7393 1485.1352 1571.3741 1594.9036 1626.4266 2188.1128 2998.3956 2998.6198 3065.5686 3100.4945 3107.0201 3165.8230 3191.2724 3196.8925 2.7743 8.8773 7.9714 4.7694 10.4086 2.6915 3.4389 2.0047 3.7588 2.9763 7.8674 7.1941 5.2357 6.6503 3.2989 8.4111 6.6937 7.2155 7.1925 5.7771 4.9197 6.4208 7.7601 6.4965 5.2080 4.8253 8.5353 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