Gaussian 09 GINC-KIMIK2026 CBGUSER 000294530 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.0938 0 1 AuxInfo=1/0/N:12,11,8,9,7,6,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:19O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s4;s6;s3;s1s7;s2s5s7;s8s9;s8;s3;s4;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9813.inp" -scrdir="/scratch/" chk=000294530.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 000294530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 11 12 12 12 9 10 6 8 13 5 6 14 10 16 7 9 10 11 12 11 15 17 18 19 1.2102 1.1976 1.3826 1.4352 1.0155 1.4426 1.4396 1.0332 1.4939 1.03 1.3886 1.4611 1.4622 1.3495 1.4896 1.4911 1.0912 1.1008 1.1008 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 5 6 4 4 10 3 3 4 6 6 9 3 3 11 1 1 7 2 2 5 8 8 9 8 8 8 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 13 13 6 14 14 10 16 16 4 7 7 9 10 10 11 12 12 7 11 11 5 7 7 9 15 15 17 18 19 18 19 19 117.3542 121.8067 120.635 104.4619 110.0504 116.1727 109.0078 110.7316 116.5995 124.1917 123.793 111.8953 121.6387 108.4387 129.9172 120.5 114.0416 125.4571 126.109 121.8466 112.0444 119.0614 136.5371 104.3849 124.6443 121.5399 113.8158 112.4493 112.4206 111.3507 108.0128 106.105 106.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 6 6 13 13 6 6 14 14 5 5 14 14 4 4 16 16 3 3 4 4 6 6 10 10 6 6 9 9 3 3 12 12 3 3 3 11 11 11 1 1 7 7 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 4 7 4 7 11 12 11 12 10 16 10 16 3 7 3 7 2 7 2 7 9 10 9 10 1 11 1 11 2 5 2 5 9 15 9 15 17 18 19 17 18 19 8 15 8 15 -173.7742 1.9167 1.0623 176.7532 -1.4999 178.895 -176.4002 3.9948 -13.7138 -143.2634 -139.0961 91.3543 -172.3957 11.4631 -50.9782 132.8806 -170.0367 11.2097 -43.7929 137.4536 -1.523 179.2435 174.6363 -4.5971 -179.4206 0.6041 -0.3687 179.656 177.5439 -4.04 -1.6052 176.8108 0.7412 -179.2622 -179.7017 0.295 60.1857 -61.9832 179.1179 -119.3964 118.4346 -0.4643 179.758 -0.2389 -0.2655 179.7376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3532 LenP2D= 12699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.05D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00900 0.01063 0.01175 0.01327 0.01446 0.01557 0.01599 0.01652 0.01752 0.01871 0.02226 0.02800 0.04016 0.07182 0.07387 0.10164 0.12110 0.15315 0.15930 0.15999 0.16002 0.16030 0.21965 0.23573 0.23629 0.24541 0.24905 0.25002 0.25239 0.26038 0.27659 0.32696 0.33230 0.33576 0.33592 0.33838 0.34671 0.35161 0.36586 0.38268 0.38820 0.40629 0.42269 0.42823 0.44803 0.45137 0.47752 0.53318 0.79789 1.03505 RFO step: Lambda=-9.97484091D-06. 1 2 3 0.00203106 0.00000578 0.00000000 0.00001896 0.00001854 0.00001854 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.40793 2.37295 2.60246 2.67267 1.92957 2.72210 2.65403 1.94250 2.74509 1.93689 2.63855 2.78071 2.79138 2.60378 2.85438 2.80791 2.06632 2.09179 2.09238 2.07880 2.07571 2.11575 2.08763 1.83150 1.98541 2.08107 1.92277 2.01904 2.07584 2.16180 2.16108 1.96029 2.10491 1.87318 2.30509 2.08724 2.01339 2.18255 2.18757 2.12864 1.96692 2.13341 2.32864 1.82086 2.17030 2.07951 2.03337 1.94689 1.94700 1.92233 1.88214 1.88240 1.88048 -3.11782 0.01781 -0.07366 3.06197 -0.00522 3.13348 -3.05098 0.08772 -0.17208 -2.58877 -2.47669 1.38980 -3.02506 0.12188 -0.77642 2.37052 -2.96392 0.15569 -0.57391 2.54570 -0.02459 3.11971 3.11165 -0.02724 -3.13578 0.01730 0.00234 -3.12777 3.03767 -0.07833 -0.10079 3.06640 0.00005 -3.13717 -3.13835 0.00762 1.05086 -1.05526 3.14056 -2.09380 2.08326 -0.00410 -3.13645 0.00087 -0.00590 3.13142 -0.00129 -0.00090 -0.00035 0.00017 0.00003 -0.00027 -0.00020 0.00001 0.00064 -0.00015 -0.00040 0.00050 0.00012 -0.00016 -0.00007 0.00083 0.00012 0.00010 0.00011 0.00009 0.00013 -0.00002 -0.00012 0.00001 0.00005 -0.00010 0.00008 -0.00012 0.00012 -0.00024 0.00012 0.00012 0.00017 0.00021 -0.00038 -0.00007 -0.00021 0.00029 0.00033 0.00008 -0.00041 0.00034 0.00006 -0.00041 0.00006 0.00013 -0.00019 0.00000 0.00002 0.00006 -0.00001 -0.00004 -0.00004 0.00005 -0.00001 0.00007 0.00001 0.00004 0.00002 0.00001 0.00000 0.00006 -0.00009 0.00015 -0.00001 -0.00002 0.00004 -0.00002 0.00004 0.00006 -0.00014 0.00011 -0.00009 -0.00005 -0.00004 -0.00011 -0.00010 -0.00005 0.00008 -0.00007 0.00006 -0.00008 0.00015 -0.00006 0.00017 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 0.00009 -0.00006 -0.00004 -0.00075 -0.00080 -0.00022 0.00034 -0.00002 0.00085 0.00068 0.00028 0.00243 0.00027 -0.00050 0.00054 -0.00006 -0.00025 -0.00010 0.00096 0.00011 0.00007 0.00006 0.00011 0.00022 0.00002 -0.00014 0.00043 -0.00103 -0.00117 -0.00093 -0.00095 -0.00116 -0.00011 -0.00003 0.00014 0.00028 0.00046 -0.00078 -0.00015 -0.00029 0.00044 0.00033 0.00013 -0.00046 -0.00042 0.00025 0.00005 0.00010 0.00035 -0.00044 0.00007 0.00002 0.00023 0.00000 -0.00017 -0.00017 -0.00054 0.00062 0.00092 0.00208 0.00072 0.00017 -0.00072 -0.00127 0.00111 0.00467 0.00304 0.00660 -0.00039 -0.00143 -0.00228 -0.00333 0.00330 -0.00034 -0.00027 -0.00390 -0.00188 0.00033 -0.00084 0.00138 0.00132 0.00165 -0.00149 -0.00116 -0.00489 -0.00064 -0.00236 0.00189 -0.00079 -0.00085 -0.00018 -0.00024 0.00010 0.00003 0.00008 -0.00049 -0.00055 -0.00051 -0.00005 0.00001 -0.00037 -0.00031 -0.00164 -0.00099 -0.00039 0.00047 -0.00004 -0.00174 -0.00057 -0.00016 0.00000 -0.00061 -0.00051 0.00066 0.00030 -0.00053 -0.00050 0.00173 0.00018 0.00013 0.00015 0.00025 -0.00015 0.00024 -0.00008 -0.00073 0.00075 -0.00040 0.00176 0.00069 0.00311 -0.00048 0.00036 0.00010 0.00047 0.00056 -0.00103 -0.00001 -0.00076 0.00077 0.00093 0.00005 -0.00108 0.00113 0.00041 -0.00152 0.00039 0.00087 -0.00126 0.00020 0.00033 0.00034 0.00005 -0.00050 -0.00049 0.00216 -0.00159 0.00228 -0.00148 0.00144 0.00153 0.00131 0.00139 0.00005 -0.00758 0.00063 -0.00700 -0.00018 0.00319 -0.00015 0.00323 -0.00360 -0.00310 0.00314 0.00365 -0.00102 -0.00189 -0.00439 -0.00526 -0.00617 0.00336 -0.00505 0.00448 0.00565 0.00505 0.00463 0.00404 0.00130 0.00012 0.00122 0.00004 0.00141 0.00098 0.00115 0.00150 0.00107 0.00123 0.00556 0.00672 -0.00359 -0.00244 -0.00238 -0.00179 -0.00061 0.00081 -0.00006 -0.00091 0.00011 0.00012 0.00241 -0.00034 -0.00100 0.00120 0.00025 -0.00078 -0.00060 0.00270 0.00030 0.00019 0.00021 0.00035 0.00007 0.00028 -0.00022 -0.00032 -0.00026 -0.00154 0.00086 -0.00015 0.00205 -0.00058 0.00033 0.00024 0.00076 0.00104 -0.00180 -0.00017 -0.00105 0.00121 0.00125 0.00016 -0.00155 0.00073 0.00068 -0.00149 0.00049 0.00122 -0.00171 0.00027 0.00035 0.00057 0.00005 -0.00067 -0.00065 0.00162 -0.00098 0.00319 0.00060 0.00216 0.00169 0.00058 0.00011 0.00115 -0.00289 0.00366 -0.00038 -0.00056 0.00177 -0.00244 -0.00011 -0.00028 -0.00342 0.00286 -0.00028 -0.00290 -0.00157 -0.00523 -0.00390 -0.00486 0.00500 -0.00655 0.00331 0.00075 0.00441 0.00228 0.00594 0.00051 -0.00073 0.00103 -0.00021 0.00151 0.00101 0.00123 0.00101 0.00051 0.00073 0.00550 0.00672 -0.00396 -0.00275 2.40554 2.37115 2.60184 2.67348 1.92951 2.72120 2.65414 1.94263 2.74750 1.93655 2.63755 2.78190 2.79162 2.60300 2.85378 2.81060 2.06662 2.09199 2.09260 2.07915 2.07578 2.11603 2.08742 1.83118 1.98516 2.07952 1.92363 2.01890 2.07790 2.16122 2.16141 1.96053 2.10567 1.87421 2.30329 2.08707 2.01234 2.18377 2.18881 2.12880 1.96537 2.13414 2.32933 1.81937 2.17079 2.08073 2.03166 1.94716 1.94736 1.92290 1.88219 1.88174 1.87983 -3.11620 0.01683 -0.07046 3.06257 -0.00306 3.13518 -3.05040 0.08783 -0.17093 -2.59167 -2.47303 1.38942 -3.02562 0.12366 -0.77886 2.37042 -2.96420 0.15228 -0.57106 2.54542 -0.02748 3.11814 3.10642 -0.03114 -3.14064 0.02230 -0.00421 -3.12446 3.03842 -0.07392 -0.09851 3.07233 0.00056 -3.13790 -3.13732 0.00741 1.05237 -1.05424 -3.14140 -2.09280 2.08378 -0.00337 -3.13095 0.00759 -0.00986 3.12867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001294 0.000240 0.009800 0.002031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069792e-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 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 11 12 12 12 9 10 6 8 13 5 6 14 10 16 7 9 10 11 12 11 15 17 18 19 1.2742 1.2557 1.3772 1.4143 1.0211 1.4405 1.4045 1.0279 1.4526 1.025 1.3963 1.4715 1.4771 1.3779 1.5105 1.4859 1.0935 1.1069 1.1072 1.1001 -DE/DX = -0.0013|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 6 8 5 5 6 4 4 10 3 3 4 6 6 9 3 3 11 1 1 7 2 2 5 8 8 9 8 8 8 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 13 13 6 14 14 10 16 16 4 7 7 9 10 10 11 12 12 7 11 11 5 7 7 9 15 15 17 18 19 18 19 19 118.9295 121.2238 119.6125 104.9374 113.7559 119.2364 110.1666 115.6827 118.937 123.8619 123.8209 112.3165 120.6027 107.3252 132.0719 119.5898 115.3589 125.0511 125.3383 121.9622 112.6961 122.2353 133.4215 104.3275 124.3488 119.1474 116.5034 111.5485 111.5551 110.1413 107.8389 107.8538 107.7436 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 8 13 13 6 6 13 13 6 6 14 14 5 5 14 14 4 4 16 16 3 3 4 4 6 6 10 10 6 6 9 9 3 3 12 12 3 3 3 11 11 11 1 1 7 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 4 7 4 7 11 12 11 12 10 16 10 16 3 7 3 7 2 7 2 7 9 10 9 10 1 11 1 11 2 5 2 5 9 15 9 15 17 18 19 17 18 19 8 15 8 -178.6379 1.0204 -4.2203 175.438 -0.299 179.5354 -174.8083 5.0261 -9.8592 -148.3257 -141.9038 79.6297 -173.3234 6.9835 -44.4859 135.821 -169.8201 8.9207 -32.8828 145.8579 -1.4087 178.7462 178.2846 -1.5606 -179.6668 0.991 0.134 -179.2081 174.0455 -4.4879 -5.775 175.6916 0.0027 -179.7463 -179.8145 0.4365 60.2098 -60.4618 -180.0591 -119.966 119.3623 -0.2349 -179.7054 0.0497 -0.338 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,8,9,7,6,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:19O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s4;s6;s3;s1s7;s2s5s7;s8s9;s8;s3;s4;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.320724 0.000000 4.134980 4.808954 0.000000 4.725353 3.499746 2.494189 0.000000 4.487228 2.324668 3.614713 1.442609 0.000000 3.618059 3.501271 1.382575 1.439600 2.278347 0.000000 2.383940 2.472723 2.444443 2.343405 2.335652 1.388592 0.000000 3.600522 5.281206 1.435249 3.766903 4.652599 2.407285 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0.16961 0.09323 0.12103 -0.17057 -0.39419 -0.05117 0.00818 -0.02412 -0.74653 -0.28387 -0.48470 0.48126 -0.43123 0.46001 -0.58907 -0.07286 0.51761 -0.26819 -0.02183 0.17743 -0.22201 0.93561 -1.92520 1.38982 0.62865 0.55882 0.34922 -0.77748 0.30804 -0.04920 0.04742 0.11591 -0.11552 -0.05965 0.02425 0.00209 0.06915 -0.12961 0.07066 -0.04750 0.01509 -0.01752 -0.00565 0.01224 0.00165 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 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13243 0.85924 0.97248 0.83555 1.32339 1.09838 0.99017 0.41848 0.20913 0.34682 1.13243 0.85922 0.97463 0.83128 1.16471 1.21489 1.03703 0.27154 0.32820 0.35053 1.15908 0.83122 0.82103 0.74406 0.96637 0.98944 1.17725 0.07691 0.18439 0.46201 1.15943 0.83080 0.84730 0.79494 0.86771 0.97464 1.16703 0.09915 0.17671 0.43639 1.15955 0.83072 0.85601 0.78345 0.87564 0.93231 1.17843 0.12927 0.15268 0.47374 1.17437 0.81398 0.77018 0.28446 0.82542 0.91205 0.81681 -0.00411 0.06428 0.18625 1.17418 0.81394 0.74415 0.45055 0.89946 0.90159 0.87048 0.01986 -0.11390 0.28144 1.17444 0.81405 0.76933 0.27158 0.87471 0.87493 0.80050 -0.16188 -0.05881 0.20323 1.17444 0.81388 0.78686 0.24093 0.91876 0.88897 0.74083 0.04655 0.07193 0.15608 1.17451 0.81389 0.79513 0.21410 0.92754 0.81600 0.76856 0.14374 0.08971 0.15509 1.17433 0.81399 0.74861 0.57003 0.92164 0.92784 0.79362 0.15363 0.10562 0.25637 1.17414 0.81432 0.72229 0.73156 0.87786 0.94407 0.93402 0.14369 0.27121 0.20910 0.49381 0.18792 0.49316 0.19221 0.50990 0.23298 0.49197 0.18416 0.50807 0.25067 0.50813 0.24984 0.50632 0.22974 5.8503 -8.9279 0.0684 10.6742 -64.1053 -69.0722 -70.0856 6.4570 -2.2609 1.5666 3.6491 -1.3178 -2.3313 6.4570 -2.2609 1.5666 45.2850 -55.5678 5.8192 7.3156 -28.8271 12.7659 -6.7117 4.9098 -5.0016 2.1241 -1625.1632 -792.7973 -79.1641 83.0394 -40.9215 22.9050 22.9908 -9.1189 -1.3303 -373.6390 -296.2102 -144.4191 -16.2798 -1.1804 -6.9531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,8,9,7,6,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:19O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s4;s6;s3;s1s7;s2s5s7;s8s9;s8;s3;s4;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.367770 0.000000 4.188096 4.853171 0.000000 4.766869 3.555714 2.454476 0.000000 4.524462 2.373373 3.588015 1.440475 0.000000 3.680414 3.552822 1.377160 1.404452 2.256192 0.000000 2.440885 2.511699 2.446762 2.326215 2.313887 1.396259 0.000000 3.681461 5.342891 1.414318 3.723745 4.629872 2.404421 2.839616 0.000000 1.274220 3.332644 2.914614 3.709054 3.769232 2.491326 1.471486 2.533118 0.000000 3.198781 1.255710 3.646535 2.372320 1.452639 2.315133 1.477134 4.283768 2.694451 0.000000 2.415781 4.739190 2.413156 4.161940 4.675813 2.760883 2.461782 1.377862 1.485881 3.911004 0.000000 4.979080 6.852401 2.472188 4.926390 6.001114 3.747639 4.346115 1.510473 3.946790 5.776414 2.563309 0.000000 5.206666 5.647478 1.021083 2.705964 4.053532 2.096919 3.365886 2.114260 3.933351 4.406053 3.331398 2.611569 0.000000 5.587440 4.352693 2.792526 1.027928 2.079562 2.106975 3.173695 4.152949 4.494469 3.211151 4.786362 5.172674 2.750145 0.000000 2.650339 5.532653 3.402859 5.255154 5.721639 3.854324 3.452079 2.135830 2.203080 4.844693 1.093452 2.792155 4.235972 5.867812 0.000000 5.310304 2.681111 4.432185 2.098865 1.024958 3.142576 3.214496 5.529348 4.644956 2.145109 5.592971 6.870874 4.786960 2.590338 6.632921 0.000000 5.647744 7.325071 2.783933 5.132441 6.269226 4.090315 4.835280 2.176012 4.585922 6.200060 3.290534 1.106930 2.696276 5.167536 3.558894 7.160877 0.000000 5.644950 7.309373 2.785985 5.121188 6.305792 4.087594 4.836065 2.176333 4.582387 6.205359 3.287611 1.107242 2.647468 5.366026 3.557244 7.074936 1.789471 0.000000 4.988367 7.333445 3.400718 5.829407 6.782447 4.551532 4.889952 2.153125 4.167061 6.363028 2.682271 1.100052 3.681850 6.150770 2.454827 7.678578 1.783834 1.782836 0.000000 1.6110997 0.7884180 0.5319826 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3528 LenP2D= 12672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.08D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.579164957440 -583.305612840025 1.273552117415 -584.311558986191 -1.005946146166 -584.852691634495 -0.541132648304 -584.855880712650 -0.003189078155 -584.888346280148 -0.032465567499 -584.890524518775 -0.002178238626 -584.890932262750 -0.000407743975 -584.890943752797 -0.000011490048 -584.890949274275 -0.000005521478 -584.890934486308 0.000014787967 -584.890933720998 0.000000765310 -584.890934666735 -0.000000945737 -584.890934672026 -0.000000005291 -584.890934685636 -0.000000013610 -584.890934687303 -0.000000001667 -584.890934687501 -0.000000000198 -584.890934687552 -0.000000000051 -584.890934687537 0.000000000015 -584.890934688 19 5.827607256696e+02 -2.720569098367e+03 8.760203468805e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30169193e+00 -3.51252603e+00 2.68977412e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.028655715 0.085240737 0.000102269 -0.058192305 0.062207108 0.004604127 -0.006797073 0.017670112 0.000242209 0.019963462 0.006239102 -0.011511626 0.002411027 0.001906168 0.008274215 -0.006516933 -0.017208512 0.006728398 -0.001601644 -0.003565325 -0.000688226 -0.000536049 -0.030168955 -0.002097308 0.030060362 -0.073668737 -0.000146176 0.040509697 -0.065060095 -0.007154716 -0.010258528 0.020397735 0.000150007 0.015861911 0.003916309 0.000047913 0.002273796 -0.003362134 0.000767445 0.003273757 -0.000591785 0.002811603 0.004469779 -0.001065774 0.000357773 -0.002253817 0.004091191 -0.002609456 -0.000485097 -0.003598391 -0.003023657 -0.000516115 -0.003625762 0.003099381 -0.003010516 0.000247007 0.000045825 0.085240737 0.023271731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -584.904535441534 -584.904740012895 -0.000204571361 -584.904731022027 0.000008990868 -584.904742612810 -0.000011590783 -584.904743390875 -0.000000778066 -584.904753197697 -0.000009806822 -584.904753194856 0.000000002841 -584.904753275423 -0.000000080567 -584.904753302942 -0.000000027519 -584.904753315828 -0.000000012886 -584.904753316956 -0.000000001128 -584.904753317048 -0.000000000092 -584.904753317063 -0.000000000015 -584.904753317062 0.000000000001 -584.904753317 14 5.822846940002e+02 -2.711718808389e+03 8.718897204655e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 O O O O O O O O O O O O O O O O O O O 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 -18.732909 -18.717461 -14.096262 -14.088655 -14.065159 -10.020231 -10.005817 -9.987370 -9.974518 -9.931514 -9.922790 -9.913857 -0.989988 -0.938062 -0.921362 -0.909887 -0.782633 -0.749787 -0.737637 -0.675927 -0.606527 -0.593912 -0.577080 -0.533853 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-1.08517 0.38213 -0.11793 0.03628 0.00489 -0.24744 -0.27197 -0.20840 0.02770 0.09223 0.15778 -0.12797 -0.38564 -0.01352 -0.05119 -0.25156 -0.57903 -0.57374 -0.33494 0.15039 0.75574 0.30929 -0.50871 0.20756 0.46002 0.21991 -0.03286 -0.02273 -0.03367 0.52689 -1.44073 -2.07853 -0.12344 0.79921 0.32528 -0.71924 0.36697 -0.10279 0.06136 -0.01518 0.13312 -0.05597 0.02540 0.00407 0.06555 -0.13693 0.06088 -0.03503 0.01079 -0.01606 -0.00536 0.00911 0.00418 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 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13255 0.85914 0.97674 0.86455 1.31696 1.05636 0.98763 0.43693 0.23618 0.36403 1.13254 0.85914 0.97798 0.85731 1.15108 1.17881 1.04125 0.30283 0.34458 0.37142 1.15906 0.83122 0.82225 0.73285 0.97146 0.99376 1.17678 0.06636 0.18519 0.45739 1.15931 0.83095 0.83842 0.77217 0.87144 0.98923 1.18409 0.09734 0.17356 0.43349 1.15942 0.83090 0.84635 0.75219 0.88314 0.93595 1.20327 0.12182 0.14506 0.47983 1.17432 0.81402 0.77029 0.25601 0.82943 0.91546 0.83037 -0.00157 0.05307 0.18753 1.17422 0.81396 0.74390 0.46892 0.89591 0.89282 0.86224 0.00279 -0.10778 0.27449 1.17446 0.81409 0.76796 0.29615 0.87016 0.87298 0.79453 -0.15837 -0.04000 0.20858 1.17453 0.81393 0.78370 0.28514 0.90533 0.87082 0.73069 0.04430 0.05673 0.17297 1.17454 0.81399 0.79189 0.22363 0.91377 0.80842 0.76587 0.14176 0.08333 0.16529 1.17436 0.81403 0.74876 0.57176 0.91856 0.91642 0.79130 0.14104 0.09778 0.26152 1.17417 0.81433 0.72237 0.73398 0.86826 0.94327 0.93026 0.14238 0.26530 0.20611 0.49221 0.18936 0.49141 0.19221 0.50914 0.23913 0.48900 0.17839 0.50580 0.25545 0.50583 0.25625 0.50762 0.22841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.231061 -0.216920 -0.396325 -0.349993 -0.357924 0.171070 -0.021491 0.399463 0.161861 0.117511 -0.435530 -0.800440 0.318423 0.316378 0.251730 0.332613 0.238746 0.237917 0.263973 0.00000 2.31630615e+00 -4.01940025e+00 -4.50598560e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8875 -10.2163 -0.1145 11.7919 -64.0350 -69.0643 -70.5168 8.4328 -1.2960 1.5576 3.8370 -1.1923 -2.6448 8.4328 -1.2960 1.5576 46.5097 -66.8857 4.1744 5.8059 -35.4525 9.1130 -5.9109 3.2731 -5.1606 1.2225 -1645.2068 -808.9708 -79.1755 110.5282 -28.1581 36.5729 22.5074 -5.4015 -1.2318 -372.7213 -301.3282 -146.9050 -14.8704 1.8432 -4.9586 0 -584.9047533 5.033E-9 5.786E-4 2.8527513,-0.8864252,-1.9663261,6.2695694,-0.9635812,1.1580292 C01 [X(C7H7N3O2)] 2.3163062 -4.0194002 -0.0450599 @ 0.000491446 -0.001202711 -0.000120227 0.000752343 -0.000516755 0.000123306 -0.000555795 -0.000105062 0.000089447 -0.000167789 0.000082821 0.000176671 0.000276673 -0.000672160 0.000446464 0.000006326 0.000303447 -0.000276191 0.000360764 -0.001428774 0.000002085 0.000300926 0.000434426 -0.000051149 -0.001309432 0.002334935 0.000467164 -0.001058549 0.001580496 -0.000543606 0.000733719 -0.000833789 -0.000133128 -0.000292953 -0.000092003 0.000005834 0.000057663 -0.000010770 -0.000032712 0.000110876 0.000041895 -0.000064973 -0.000041913 0.000192121 0.000037794 0.000152121 -0.000073106 -0.000123657 0.000044453 -0.000027245 -0.000095399 0.000048895 -0.000051635 0.000084634 0.000090226 0.000043868 0.000007644 158.0938 AuxInfo=1/0/N:12,11,8,9,7,6,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:19O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s4;s6;s3;s1s7;s2s5s7;s8s9;s8;s3;s4;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000294530 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:12,11,8,9,7,6,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:19O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s4;s6;s3;s1s7;s2s5s7;s8s9;s8;s3;s4;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10231.inp" -scrdir="/scratch/" chk=000294530-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 000294530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.002354 0.000583 0.027083 0.007330 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.407289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.6396319252 134 316 134 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,8,9,7,6,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:19O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s4;s6;s3;s1s7;s2s5s7;s8s9;s8;s3;s4;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.367770 0.000000 4.188095 4.853171 0.000000 4.766869 3.555714 2.454476 0.000000 4.524462 2.373374 3.588015 1.440474 0.000000 3.680414 3.552822 1.377160 1.404452 2.256192 0.000000 2.440884 2.511699 2.446763 2.326215 2.313887 1.396260 0.000000 3.681461 5.342891 1.414319 3.723746 4.629872 2.404422 2.839616 0.000000 1.274220 3.332644 2.914614 3.709054 3.769233 2.491327 1.471486 2.533117 0.000000 3.198781 1.255710 3.646535 2.372320 1.452639 2.315133 1.477134 4.283768 2.694451 0.000000 2.415780 4.739190 2.413157 4.161940 4.675813 2.760884 2.461783 1.377862 1.485881 3.911005 0.000000 4.979079 6.852401 2.472188 4.926390 6.001114 3.747640 4.346116 1.510473 3.946789 5.776414 2.563309 0.000000 5.206666 5.647479 1.021083 2.705965 4.053532 2.096920 3.365887 2.114260 3.933351 4.406054 3.331399 2.611569 0.000000 5.587440 4.352692 2.792526 1.027928 2.079561 2.106974 3.173695 4.152949 4.494468 3.211151 4.786362 5.172674 2.750145 0.000000 2.650339 5.532653 3.402860 5.255154 5.721639 3.854325 3.452080 2.135830 2.203080 4.844693 1.093452 2.792155 4.235973 5.867812 0.000000 5.310304 2.681111 4.432185 2.098865 1.024958 3.142576 3.214496 5.529348 4.644956 2.145109 5.592972 6.870874 4.786960 2.590338 6.632922 0.000000 5.647743 7.325070 2.783932 5.132441 6.269225 4.090315 4.835280 2.176011 4.585922 6.200060 3.290534 1.106929 2.696275 5.167535 3.558894 7.160877 0.000000 5.644949 7.309373 2.785985 5.121188 6.305792 4.087595 4.836066 2.176332 4.582386 6.205359 3.287611 1.107241 2.647468 5.366026 3.557244 7.074936 1.789470 0.000000 4.988366 7.333445 3.400719 5.829407 6.782447 4.551533 4.889952 2.153125 4.167061 6.363028 2.682271 1.100053 3.681850 6.150770 2.454827 7.678579 1.783834 1.782837 0.000000 C7H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,8,9,7,6,10,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:19O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s3s4;s6;s3;s1s7;s2s5s7;s8s9;s8;s3;s4;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.6110997 0.7884180 0.5319825 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= 3741 NPrTT= 19579 LenC2= 3528 LenP2D= 12672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.08D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.568735837452 -582.514239354661 2.054496482791 -584.016414659846 -1.502175305185 -584.874633841164 -0.858219181317 -584.881765832075 -0.007131990911 -584.901142586921 -0.019376754846 -584.903928305752 -0.002785718831 -584.904704835361 -0.000776529609 -584.904720213522 -0.000015378161 -584.904725643665 -0.000005430143 -584.904757879418 -0.000032235753 -584.904757516261 0.000000363157 -584.904758004893 -0.000000488632 -584.904758042374 -0.000000037481 -584.904758064276 -0.000000021902 -584.904758066480 -0.000000002205 -584.904758066547 -0.000000000067 -584.904758066579 -0.000000000032 -584.904758066574 0.000000000005 -584.904758067 19 5.822846823947e+02 -2.711718819663e+03 8.718897472763e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 3.92D+02 1.20D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 8.82D+01 1.38D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 6.38D-01 1.05D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 5.41D-04 2.63D-03. 45 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 1.84D-07 5.58D-05. 10 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 1.65D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 2.14D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 285 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.692 7.232 124.730 -1.148 -0.315 48.149 233.371 56.636 330.558 -2.844 -0.790 73.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT612S 2018-04-17T12:55:10.000+02:00 -18.73291 -18.71746 -14.09626 -14.08866 -14.06516 -10.02023 -10.00582 -9.98737 -9.97452 -9.93151 -9.92279 -9.91386 -0.98999 -0.93806 -0.92136 -0.90989 -0.78263 -0.74979 -0.73764 -0.67593 -0.60653 -0.59391 -0.57708 -0.53385 -0.49571 -0.49234 -0.45636 -0.44103 -0.42645 -0.40498 -0.39890 -0.38153 -0.36151 -0.35670 -0.35002 -0.33585 -0.32627 -0.30504 -0.25726 -0.20815 -0.20694 -0.20240 -0.17559 -0.07164 -0.05794 -0.00644 0.00349 0.02710 0.04947 0.07245 0.08564 0.10085 0.10596 0.11322 0.13399 0.14750 0.15734 0.16734 0.17881 0.18311 0.21766 0.22161 0.22654 0.23738 0.24469 0.25564 0.26590 0.29256 0.31201 0.31709 0.32292 0.33455 0.33899 0.34476 0.37040 0.38536 0.39545 0.41385 0.41908 0.42231 0.44557 0.46081 0.47714 0.47956 0.50316 0.50985 0.54844 0.56274 0.58045 0.59245 0.61839 0.62219 0.65626 0.68258 0.71140 0.73645 0.77584 0.79133 0.79417 0.82388 0.83971 0.84166 0.86742 0.87510 0.89343 0.89788 0.96642 0.97711 0.99266 1.03229 1.03995 1.05652 1.08398 1.11014 1.11468 1.23205 1.28974 1.32883 1.37975 1.47387 1.71320 1.71831 22.28015 22.46092 22.53260 22.56114 22.60629 22.66908 22.71874 31.40682 31.43547 31.47602 41.57112 41.58673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.231081 -0.216923 -0.396415 -0.350000 -0.357928 0.171178 -0.021632 0.399594 0.161960 0.117538 -0.435632 -0.800468 0.318431 0.316380 0.251737 0.332614 0.238749 0.237920 0.263977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.231081 -0.216923 -0.077984 -0.033620 -0.025314 0.171178 -0.021632 0.399594 0.161960 0.117538 -0.183896 -0.059821 0.00000 -2.41709025e+00 -3.95979326e+00 3.09227817e-02 1.34691834e+02 7.23166784e+00 1.24730293e+02 -1.14784496e+00 -3.15402670e-01 4.81488518e+01 -4.9815 -0.0003 -0.0001 0.0004 4.5860 8.3431 82.1134 100.6375 153.0191 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 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 82.1123 100.6109 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