Gaussian 09 GINC-KIMIK2024 CBGUSER 000033024 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10449999999997 0 1 AuxInfo=1/0/N:11,12,13,8,9,6,7,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:22OO1NN2N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;s3;s1;;s5s6;s4s6;s1s6;s2s3s7;s8;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18046.inp" -scrdir="/scratch/" chk=000033024.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000033024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 5 6 6 6 7 8 9 11 11 11 12 12 12 13 13 13 5 9 10 4 10 13 8 7 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 1.3983 1.3642 1.2274 1.3943 1.4091 1.4533 1.3016 1.3345 1.3928 1.4281 1.3646 1.4384 1.5018 1.468 1.0934 1.0939 1.0934 1.0942 1.0948 1.0943 1.0939 1.094 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 3 1 7 7 8 5 5 6 4 4 6 1 1 6 2 2 3 8 8 8 14 14 15 9 9 9 17 17 18 3 3 3 20 20 21 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 13 13 8 7 8 9 9 6 10 10 6 11 11 6 12 12 3 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 109.4239 124.9004 114.1701 120.9294 120.9267 104.4501 120.962 104.8168 134.2212 112.5425 126.3927 121.0649 119.0441 119.5625 121.3934 108.7667 116.1889 135.0444 125.0999 121.7981 113.1019 109.7927 110.4199 109.7897 108.7001 109.4029 108.7084 110.662 111.481 110.66 107.7377 108.4368 107.7358 108.7545 108.7495 111.4032 109.6228 109.146 109.1455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 9 5 5 10 13 4 4 13 13 4 4 4 10 10 10 3 3 1 1 8 8 9 9 7 7 9 9 7 7 8 8 5 5 6 6 4 4 4 6 6 6 1 1 1 6 6 6 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 9 9 4 4 10 10 10 10 13 13 13 13 13 13 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 6 12 8 8 2 7 2 7 20 21 22 20 21 22 6 11 6 10 5 10 5 10 4 11 4 11 1 12 1 12 2 3 2 3 14 15 16 14 15 16 17 18 19 17 18 19 -0.0269 0.0082 179.9756 -0.0979 179.9712 179.9936 0.0687 -0.0799 179.9952 59.7003 -59.6263 -179.961 -120.2336 120.4398 0.105 0.0579 -179.9829 0.0363 -179.9553 179.9838 -0.0241 -0.0319 179.9602 -0.0003 -179.9587 -179.9791 0.0625 0.0132 -179.9454 179.9944 0.0358 0.0545 179.9823 -179.9364 -0.0087 119.8823 0.0428 -119.805 -60.1595 -179.999 60.1532 -119.845 0.0434 119.928 60.1113 179.9997 -60.1157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4395 LenP2D= 15524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.56D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00743 0.00987 0.01189 0.01313 0.01442 0.01531 0.01576 0.01755 0.01893 0.02022 0.02071 0.02279 0.02343 0.07191 0.07376 0.07443 0.07589 0.07656 0.07786 0.14720 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16061 0.16194 0.19421 0.25000 0.25000 0.25000 0.25000 0.25000 0.25314 0.25630 0.28329 0.32250 0.34160 0.34323 0.34328 0.34350 0.34359 0.34373 0.34401 0.34420 0.34477 0.34568 0.37120 0.38349 0.39029 0.41033 0.43006 0.44459 0.47024 0.48845 0.56534 0.58575 0.63979 0.92209 RFO step: Lambda=-2.86485819D-05. 1 2 3 0.00174570 0.00000202 0.00000000 0.00000136 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.76457 2.64982 2.38912 2.64891 2.69989 2.78920 2.52417 2.56842 2.73429 2.73982 2.64266 2.79049 2.85361 2.82255 2.09120 2.08099 2.09121 2.08802 2.08280 2.08801 2.08387 2.08383 2.07815 1.93310 2.23381 1.97281 2.07657 2.08186 1.79443 2.08488 1.83703 2.36127 1.98019 2.17984 2.12316 2.10131 2.03799 2.14389 1.88003 2.02922 2.37393 2.13284 2.20900 1.94135 1.94372 1.90841 1.94368 1.89515 1.87640 1.89512 1.94196 1.91635 1.94199 1.89173 1.87845 1.89176 1.91515 1.91506 1.88564 1.90244 1.92270 1.92285 -0.00006 0.00008 3.14154 -0.00011 3.14158 -3.14153 0.00028 -0.00004 -3.14141 1.04603 -1.04381 -3.14055 -2.09548 2.09786 0.00113 -0.00016 3.14153 0.00002 3.14155 3.14152 -0.00001 0.00003 -3.14150 0.00021 -3.14149 -3.14152 -0.00003 -0.00006 -3.14149 -3.14153 0.00022 0.00010 3.14145 -3.14156 -0.00021 2.09468 0.00024 -2.09414 -1.04681 -3.14125 1.04755 -2.09373 0.00053 2.09484 1.04769 -3.14124 -1.04693 0.00231 -0.00175 -0.00152 -0.00020 -0.00050 0.00010 -0.00011 -0.00154 -0.00096 -0.00062 -0.00027 -0.00034 -0.00004 0.00015 -0.00024 -0.00019 -0.00024 -0.00022 -0.00026 -0.00021 -0.00014 -0.00014 -0.00033 -0.00090 -0.00051 0.00011 0.00040 0.00026 0.00026 0.00018 0.00046 -0.00064 -0.00019 0.00021 -0.00003 -0.00019 -0.00004 0.00023 0.00037 -0.00030 -0.00007 0.00010 -0.00039 0.00028 -0.00006 0.00009 -0.00006 -0.00003 0.00009 -0.00003 0.00001 0.00023 0.00000 -0.00012 -0.00001 -0.00012 -0.00005 -0.00005 0.00007 0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00230 0.00025 0.00012 0.00014 0.00017 0.00068 0.00059 -0.00033 0.00038 -0.00085 -0.00085 -0.00047 -0.00018 0.00021 0.00004 -0.00003 0.00004 -0.00004 -0.00009 -0.00004 -0.00010 -0.00010 -0.00007 0.00065 0.00022 0.00005 -0.00027 -0.00033 -0.00161 0.00039 0.00016 -0.00056 0.00113 -0.00097 -0.00016 -0.00007 -0.00049 0.00056 -0.00032 0.00004 0.00028 -0.00005 0.00010 -0.00005 0.00027 -0.00018 0.00027 0.00005 -0.00047 0.00005 -0.00010 -0.00014 -0.00011 0.00022 -0.00008 0.00023 -0.00051 -0.00051 0.00015 0.00011 0.00037 0.00037 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00024 0.00025 0.00000 -0.00026 0.00023 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00000 0.00003 -0.00004 0.00010 -0.00001 -0.00013 0.00012 0.00001 -0.00011 -0.00012 0.00000 0.00012 -0.00011 0.00001 0.00013 0.00751 -0.00297 -0.00135 -0.00027 -0.00083 0.00080 0.00048 -0.00261 -0.00203 -0.00175 -0.00044 -0.00074 -0.00012 0.00068 -0.00057 -0.00051 -0.00057 -0.00056 -0.00074 -0.00056 -0.00036 -0.00036 -0.00095 -0.00369 -0.00153 0.00022 0.00131 0.00084 0.00140 0.00072 0.00135 -0.00208 -0.00090 0.00108 -0.00018 -0.00073 -0.00071 0.00144 0.00183 -0.00162 -0.00020 0.00016 -0.00104 0.00088 0.00000 0.00022 0.00002 -0.00031 0.00035 -0.00031 0.00000 0.00126 -0.00003 -0.00055 -0.00018 -0.00055 -0.00032 -0.00034 -0.00012 0.00054 0.00012 0.00011 0.00010 -0.00015 -0.00005 0.00012 0.00018 0.00031 -0.00039 0.00025 -0.00045 0.00004 -0.00022 -0.00008 0.00009 -0.00017 -0.00003 0.00023 0.00004 -0.00002 0.00004 0.00002 -0.00004 -0.00007 -0.00013 -0.00027 -0.00006 -0.00014 0.00006 0.00013 0.00000 0.00001 -0.00012 -0.00048 0.00026 -0.00041 0.00033 -0.00016 0.00008 0.00030 -0.00036 -0.00012 0.00011 -0.00016 -0.00003 0.00008 -0.00003 0.00011 0.00022 0.00981 -0.00272 -0.00123 -0.00013 -0.00066 0.00149 0.00107 -0.00294 -0.00165 -0.00260 -0.00129 -0.00121 -0.00030 0.00089 -0.00053 -0.00054 -0.00053 -0.00060 -0.00084 -0.00060 -0.00046 -0.00046 -0.00103 -0.00304 -0.00132 0.00027 0.00105 0.00051 -0.00021 0.00112 0.00151 -0.00263 0.00023 0.00011 -0.00034 -0.00080 -0.00120 0.00201 0.00151 -0.00158 0.00007 0.00012 -0.00094 0.00083 0.00027 0.00004 0.00029 -0.00026 -0.00011 -0.00026 -0.00011 0.00112 -0.00014 -0.00033 -0.00026 -0.00033 -0.00083 -0.00085 0.00003 0.00065 0.00049 0.00049 0.00008 -0.00013 -0.00002 0.00013 0.00016 0.00026 -0.00037 0.00023 -0.00041 -0.00020 0.00003 -0.00008 -0.00017 0.00006 -0.00005 0.00022 0.00005 0.00000 0.00003 0.00003 0.00000 -0.00007 -0.00010 -0.00028 -0.00009 -0.00014 0.00005 0.00012 -0.00002 -0.00001 -0.00015 -0.00042 0.00026 -0.00038 0.00029 -0.00006 0.00006 0.00018 -0.00023 -0.00011 0.00000 -0.00029 -0.00003 0.00020 -0.00014 0.00012 0.00035 2.77438 2.64711 2.38789 2.64879 2.69923 2.79069 2.52523 2.56549 2.73264 2.73722 2.64138 2.78928 2.85331 2.82343 2.09067 2.08045 2.09068 2.08742 2.08197 2.08741 2.08341 2.08338 2.07712 1.93006 2.23249 1.97308 2.07762 2.08237 1.79422 2.08600 1.83854 2.35864 1.98042 2.17995 2.12282 2.10051 2.03678 2.14589 1.88154 2.02764 2.37401 2.13296 2.20805 1.94218 1.94399 1.90846 1.94397 1.89490 1.87629 1.89486 1.94186 1.91746 1.94185 1.89140 1.87820 1.89143 1.91432 1.91420 1.88567 1.90309 1.92319 1.92334 0.00003 -0.00006 3.14152 0.00002 -3.14145 -3.14127 -0.00009 0.00019 3.14137 1.04582 -1.04378 -3.14063 -2.09566 2.09793 0.00108 0.00006 3.14158 0.00001 3.14157 3.14155 -0.00001 -0.00005 3.14158 -0.00007 -3.14158 3.14153 0.00002 0.00006 -3.14151 -3.14154 0.00008 -0.00032 -3.14148 3.14124 0.00008 2.09463 0.00030 -2.09397 -1.04704 -3.14137 1.04755 -2.09401 0.00050 2.09504 1.04755 -3.14112 -1.04658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002307 0.000408 0.006774 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.439816e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 5 6 6 6 7 8 9 11 11 11 12 12 12 13 13 13 5 9 10 4 10 13 8 7 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 1.4629 1.4022 1.2643 1.4017 1.4287 1.476 1.3357 1.3592 1.4469 1.4499 1.3984 1.4767 1.5101 1.4936 1.1066 1.1012 1.1066 1.1049 1.1022 1.1049 1.1027 1.1027 1.0997 -DE/DX = 0.0023|-DE/DX = -0.0018|-DE/DX = -0.0015|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0015|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003 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 5 4 4 10 3 1 7 7 8 5 5 6 4 4 6 1 1 6 2 2 3 8 8 8 14 14 15 9 9 9 17 17 18 3 3 3 20 20 21 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 13 13 8 7 8 9 9 6 10 10 6 11 11 6 12 12 3 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 110.7583 127.9876 113.0336 118.9788 119.2819 102.8134 119.4551 105.2541 135.2908 113.4564 124.8955 121.6481 120.3962 116.768 122.8358 107.7178 116.2659 136.0163 122.2027 126.5662 111.2312 111.367 109.3441 111.3649 108.5843 107.5101 108.5825 111.2663 109.7985 111.2679 108.3881 107.6274 108.3897 109.73 109.7247 108.0392 109.0016 110.1629 110.1712 -DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 5 5 10 13 4 4 13 13 4 4 4 10 10 10 3 3 1 1 8 8 9 9 7 7 9 9 7 7 8 8 5 5 6 6 4 4 4 6 6 6 1 1 1 6 6 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 5 9 9 4 4 10 10 10 10 13 13 13 13 13 13 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 7 6 12 8 8 2 7 2 7 20 21 22 20 21 22 6 11 6 10 5 10 5 10 4 11 4 11 1 12 1 12 2 3 2 3 14 15 16 14 15 16 17 18 19 17 18 -0.0033 0.0044 179.9971 -0.0062 -180.0008 -179.9967 0.0162 -0.0024 180.0105 59.9328 -59.8061 -179.9402 -120.0623 120.1988 0.0647 -0.0091 179.9965 0.0009 179.9973 179.996 -0.0006 0.0016 180.0051 0.012 -179.9939 180.0042 -0.0017 -0.0036 -179.9941 -179.9966 0.0129 0.0055 -180.0081 180.0016 -0.012 120.0166 0.0137 -119.9856 -59.9777 -179.9806 60.0201 -119.9618 0.0303 120.0253 60.0282 -179.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 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1.00300 0.88117 0.01701 0.15923 0.27861 1.16027 0.82961 0.94052 0.82457 0.71018 1.12247 0.92098 -0.01721 0.22680 0.25993 1.17413 0.81380 0.75143 0.39414 0.92275 0.93929 0.85469 -0.01682 -0.02327 0.24819 1.17420 0.81372 0.77244 0.33147 0.94868 0.88957 0.82938 -0.01858 0.07390 0.23200 1.17427 0.81390 0.76271 0.33284 0.87819 0.92590 0.80271 0.02843 -0.00768 0.19725 1.17438 0.81377 0.78007 0.29633 0.98091 0.75693 0.81831 -0.07642 -0.01109 0.18015 1.17436 0.81394 0.78903 0.16122 0.91813 0.85499 0.78784 0.12568 0.03316 0.15523 1.17415 0.81429 0.72751 0.70881 0.93246 0.89139 0.93089 0.20762 0.16924 0.19199 1.17409 0.81434 0.72501 0.71200 0.88910 0.94633 0.94427 0.15852 0.21403 0.20121 1.17419 0.81433 0.73828 0.68339 0.76125 0.98439 0.96935 0.07048 0.20286 0.20888 0.51260 0.25889 0.50851 0.22816 0.51259 0.25887 0.50884 0.24376 0.50665 0.22437 0.50881 0.24383 0.51303 0.24097 0.51300 0.24101 0.50640 0.22572 -2.8988 -5.8457 0.0016 6.5250 -63.5370 -88.7203 -73.6455 0.8415 -0.0058 -0.0005 11.7640 -13.4193 1.6554 0.8415 -0.0058 -0.0005 -3.5233 -19.4712 -0.0099 -15.2447 -19.7166 0.0191 0.4638 5.7999 0.0035 -0.0116 -1610.7787 -1100.9063 -89.2796 -45.0676 -0.0080 -11.6174 0.0076 -0.0027 -0.0044 -524.6121 -309.0116 -183.2768 -0.0153 0.0113 -2.2184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:11,12,13,8,9,6,7,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:22OO1NN2N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;s3;s1;;s5s6;s4s6;s1s6;s2s3s7;s8;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.386238 0.000000 4.542125 2.358984 0.000000 4.608940 3.677130 1.401744 0.000000 1.462945 3.009037 3.696917 4.189058 0.000000 2.261723 3.739545 2.755066 2.417851 2.346589 0.000000 2.206682 2.450167 2.397872 2.839256 1.359150 1.446923 0.000000 3.701830 4.195556 2.362335 1.335731 3.686634 1.449851 2.501764 0.000000 1.402226 4.710206 4.124605 3.780719 2.358086 1.398436 2.261403 2.634304 0.000000 3.653759 1.264266 1.428721 2.543899 2.514791 2.552703 1.476664 2.934685 3.674068 0.000000 4.601272 5.701744 3.729230 2.425147 4.945835 2.599356 3.908413 1.510063 3.274930 4.443119 0.000000 2.459851 6.200444 5.422195 4.807940 3.741017 2.681866 3.750318 3.503589 1.493627 5.134129 3.511027 0.000000 5.969620 2.826247 1.475982 2.400509 4.992623 4.226347 3.780333 3.646614 5.600465 2.502619 4.815273 6.881121 0.000000 4.649481 6.219748 4.388273 3.168337 5.174788 2.928581 4.283525 2.173146 3.301796 4.971876 1.106618 3.262258 5.511721 0.000000 5.617257 6.094804 3.882770 2.481172 5.807321 3.489419 4.644515 2.143504 4.333424 4.883094 1.101215 4.606620 4.675514 1.792771 0.000000 4.649882 6.219577 4.388079 3.168135 5.174982 2.928825 4.283611 2.173122 3.302270 4.971729 1.106619 3.263023 5.511453 1.784968 1.792752 0.000000 3.203059 6.652286 5.669310 4.913715 4.384811 3.068851 4.248298 3.610576 2.156150 5.539670 3.348919 1.104934 7.083584 2.764979 4.386183 3.291613 0.000000 2.497233 6.710921 6.253921 5.784558 3.944489 3.505407 4.307408 4.516810 2.135628 5.765740 4.612855 1.102171 7.728567 4.325891 5.708791 4.326425 1.789969 0.000000 3.203458 6.652329 5.669098 4.913291 4.385108 3.068657 4.248342 3.610030 2.156163 5.539605 3.347996 1.104926 7.083384 3.289669 4.385405 2.764826 1.783581 1.789981 0.000000 6.524054 3.579952 2.119782 2.672830 5.627152 4.683548 4.393614 3.939135 6.056988 3.223849 4.932427 7.258153 1.102736 5.777898 4.651802 5.493074 7.513668 8.147991 7.297055 0.000000 6.524231 3.581293 2.119701 2.671783 5.627698 4.683247 4.393935 3.938309 6.056758 3.224606 4.931214 7.257648 1.102718 5.492434 4.650160 5.776369 7.296700 8.147754 7.512557 1.795512 0.000000 6.167982 2.308325 2.095984 3.323911 4.994766 4.744776 3.971908 4.448832 6.043018 2.517017 5.744503 7.425579 1.099708 6.405198 5.707304 6.405251 7.703681 8.174257 7.703844 1.805931 1.806008 0.000000 1.2735601 0.7088183 0.4593746 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4380 LenP2D= 15364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.68D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -623.832842684601 -623.213338638013 0.619504046588 -623.768506663212 -0.555168025199 -624.023116853574 -0.254610190362 -624.061464792606 -0.038347939032 -624.090670317704 -0.029205525098 -624.094566412612 -0.003896094908 -624.094887101519 -0.000320688907 -624.095002397733 -0.000115296214 -624.095015991411 -0.000013593678 -624.095011255262 0.000004736149 -624.095009472840 0.000001782422 -624.095011659467 -0.000002186626 -624.095011670266 -0.000000010800 -624.095011691277 -0.000000021011 -624.095011697474 -0.000000006197 -624.095011697866 -0.000000000392 -624.095011697882 -0.000000000016 -624.095011697889 -0.000000000007 -624.095011698 19 6.223472985780e+02 -3.052118110884e+03 1.008074205271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14048569e+00 -2.29986547e+00 6.18247500e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.021203644 0.010359078 -0.000037016 0.043078809 0.039101789 -0.000015025 -0.012847455 0.001503657 -0.000085031 0.036215187 -0.017073436 0.000067997 0.022337469 0.043427610 0.000031964 -0.008506630 -0.024811912 0.000057464 0.007025222 0.002207944 -0.000093130 -0.017931896 -0.002066058 -0.000056432 -0.029933658 -0.015039022 0.000039034 -0.011441245 -0.012731799 0.000095482 0.008223552 0.000545654 0.000007522 -0.009846125 -0.004404397 -0.000051972 0.006092619 -0.004585105 0.000042010 -0.006403071 -0.002299034 0.004717419 0.003253947 -0.003170827 -0.000007691 -0.006391994 -0.002308398 -0.004720009 -0.002157912 -0.005503497 0.004198838 -0.002152018 0.004348985 -0.000001845 -0.002161983 -0.005488027 -0.004145601 0.003695109 -0.004206496 -0.003655726 0.003672173 -0.004191246 0.003608928 -0.002616455 0.006384536 0.000002817 0.043427610 0.013052782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -624.111337922850 -624.111387975327 -0.000050052477 -624.111356243036 0.000031732291 -624.111416777331 -0.000060534294 -624.111417787777 -0.000001010447 -624.111418039503 -0.000000251725 -624.111418073740 -0.000000034237 -624.111418077412 -0.000000003672 -624.111418077746 -0.000000000334 -624.111418077896 -0.000000000151 -624.111418077912 -0.000000000015 -624.111418077909 0.000000000003 -624.111418078 12 6.213131010572e+02 -3.018624054719e+03 9.920538264845e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.872228 -18.750611 -14.085140 -14.074569 -14.054644 -10.023799 -10.008203 -9.976338 -9.969516 -9.953360 -9.938447 -9.930409 -9.917872 -1.063145 -0.976651 -0.934297 -0.826849 -0.808581 -0.766154 -0.694439 -0.689516 -0.667105 -0.602916 -0.593702 -0.546594 -0.509841 -0.487717 -0.451755 -0.441525 -0.429104 -0.421491 -0.399280 -0.395770 -0.393842 -0.384727 -0.370111 -0.366024 -0.357970 -0.355489 -0.351219 -0.325561 -0.290164 -0.276874 -0.266087 -0.259426 -0.214754 -0.209285 -0.108725 -0.075404 -0.024906 -0.006501 0.051729 0.065388 0.068729 0.075684 0.092405 0.101652 0.110920 0.114848 0.131151 0.145499 0.149598 0.160238 0.172310 0.173199 0.173592 0.181957 0.196157 0.206977 0.216631 0.224534 0.228964 0.245814 0.256836 0.257561 0.271098 0.280485 0.290422 0.302091 0.310886 0.319968 0.338048 0.342417 0.360102 0.361021 0.372381 0.382401 0.391281 0.433581 0.440302 0.454539 0.466002 0.471455 0.484497 0.502523 0.523578 0.526711 0.538479 0.570619 0.600497 0.600973 0.634896 0.661546 0.667196 0.703359 0.714013 0.731896 0.784590 0.817064 0.821673 0.839271 0.840476 0.891039 0.913769 0.932442 0.975817 0.977031 0.986310 1.022974 1.062596 1.065637 1.086278 1.095361 1.119158 1.121134 1.147774 1.160571 1.177827 1.212906 1.279015 1.356135 1.424432 1.460657 1.656462 1.704157 22.274753 22.498891 22.550704 22.568675 22.582858 22.615065 22.644257 22.712832 31.426735 31.476142 31.510962 41.448515 41.554296 29.115856 29.117376 22.046972 22.047585 22.046775 15.956213 15.954799 15.954437 15.950035 15.951122 15.955469 15.956676 15.955639 2.404394 2.191854 2.375242 2.169162 1.945324 1.891279 1.661457 1.494442 1.686328 1.692368 1.787824 1.767590 1.516652 1.723999 1.188097 1.523126 1.215956 1.555955 1.056429 1.213761 1.165773 1.855461 1.580437 1.239849 1.425703 2.307403 1.668904 1.453215 1.751926 2.133650 2.064371 1.676491 2.378182 1.884994 2.122204 1.961258 1.996050 2.997463 1.447343 2.030590 2.034149 1.957878 1.317623 1.590018 1.191886 1.219927 1.333413 1.844921 1.444693 1.409834 0.961547 1.642237 0.919415 1.484168 1.598775 1.430121 1.153655 1.568930 1.284572 1.806527 2.213960 1.468524 1.282287 1.788928 1.710555 2.099516 2.293815 2.338701 1.302212 2.158035 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13267 0.85891 0.98282 0.91399 1.07233 1.05832 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0.50717 0.26528 0.50549 0.23216 0.50717 0.26526 0.50387 0.24765 0.50332 0.22907 0.50387 0.24767 0.50940 0.24620 0.50940 0.24620 0.50314 0.22650 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 O O N N N C C C C C C C C H H H H H H H H H -0.204968 -0.240737 -0.225511 -0.016540 0.006373 -0.011917 -0.010817 0.099968 0.280184 0.193769 -0.752062 -0.766282 -0.592646 0.227552 0.262350 0.227573 0.248480 0.267607 0.248463 0.244400 0.244397 0.270363 0.00000 -1.25090372e+00 -2.33216818e+00 -9.92947409e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1795 -5.9278 0.0000 6.7266 -63.7606 -88.3645 -74.5156 0.8806 -0.0009 -0.0027 11.7863 -12.8176 1.0313 0.8806 -0.0009 -0.0027 -12.9609 -22.4362 -0.0694 -15.9256 -24.5841 -0.0142 0.1845 5.0590 -0.0273 0.0028 -1683.0177 -1138.6589 -91.2566 -48.4415 0.0688 -9.3638 -0.0688 0.0701 -0.0470 -546.2706 -323.4489 -190.8349 -0.0279 0.0479 -1.5351 0 -624.1114181 2.152E-9 7.049E-4 8.7628143,-9.5295548,0.7667404,0.6547038,-0.0006513,-0.0019908 C01 [X(C8H9N3O2)] -1.2509037 -2.3321682 -0.0000099 @ -0.002893959 -0.002177579 -0.000003766 -0.001096959 -0.001078090 -0.000009435 0.000302285 0.000339483 0.000000490 -0.000278316 0.000514487 -0.000009114 0.002942049 -0.000995692 0.000002000 0.000888979 0.000872434 -0.000016936 -0.000668132 0.000850591 -0.000009097 -0.000719622 0.000203194 0.000014479 0.000981155 0.001351551 0.000009637 0.000537030 0.000153414 0.000027265 -0.000112020 -0.000197430 -0.000001297 -0.000233015 0.000091260 0.000001257 0.000318334 0.000010464 -0.000005122 0.000206343 0.000030611 -0.000148105 -0.000168773 0.000103691 0.000000058 0.000204629 0.000029573 0.000147745 -0.000022590 0.000149215 -0.000164630 0.000068182 -0.000303914 -0.000000338 -0.000020759 0.000148810 0.000163247 -0.000062419 0.000107019 0.000081424 -0.000063209 0.000108314 -0.000079524 -0.000109212 -0.000311406 -0.000000238 170.10449999999997 AuxInfo=1/0/N:11,12,13,8,9,6,7,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:22OO1NN2N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;s3;s1;;s5s6;s4s6;s1s6;s2s3s7;s8;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000033024 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:11,12,13,8,9,6,7,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:22OO1NN2N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;s3;s1;;s5s6;s4s6;s1s6;s2s3s7;s8;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4837.inp" -scrdir="/scratch/" chk=000033024-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002937 0.000705 0.013134 0.003972 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.859546e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.1457290846 148 348 148 47 47 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 22 22 22 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 0 170.10449999999997 AuxInfo=1/0/N:11,12,13,8,9,6,7,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:22OO1NN2N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;s3;s1;;s5s6;s4s6;s1s6;s2s3s7;s8;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.386238 0.000000 4.542125 2.358984 0.000000 4.608940 3.677130 1.401744 0.000000 1.462945 3.009037 3.696917 4.189058 0.000000 2.261723 3.739545 2.755066 2.417852 2.346589 0.000000 2.206682 2.450166 2.397872 2.839255 1.359150 1.446923 0.000000 3.701830 4.195555 2.362335 1.335731 3.686633 1.449851 2.501763 0.000000 1.402227 4.710206 4.124605 3.780720 2.358086 1.398436 2.261403 2.634304 0.000000 3.653759 1.264266 1.428721 2.543899 2.514791 2.552703 1.476664 2.934684 3.674068 0.000000 4.601272 5.701744 3.729230 2.425147 4.945834 2.599356 3.908413 1.510064 3.274930 4.443119 0.000000 2.459850 6.200443 5.422195 4.807941 3.741017 2.681865 3.750318 3.503589 1.493627 5.134129 3.511027 0.000000 5.969620 2.826246 1.475981 2.400508 4.992622 4.226347 3.780332 3.646613 5.600464 2.502618 4.815273 6.881121 0.000000 4.649481 6.219748 4.388273 3.168337 5.174788 2.928581 4.283525 2.173147 3.301796 4.971876 1.106618 3.262259 5.511721 0.000000 5.617258 6.094805 3.882771 2.481173 5.807321 3.489420 4.644515 2.143505 4.333424 4.883094 1.101215 4.606621 4.675514 1.792770 0.000000 4.649882 6.219578 4.388079 3.168135 5.174983 2.928825 4.283611 2.173123 3.302270 4.971729 1.106619 3.263023 5.511453 1.784968 1.792752 0.000000 3.203059 6.652286 5.669310 4.913716 4.384811 3.068851 4.248298 3.610576 2.156149 5.539670 3.348919 1.104934 7.083584 2.764980 4.386183 3.291614 0.000000 2.497233 6.710921 6.253921 5.784557 3.944489 3.505406 4.307408 4.516810 2.135627 5.765740 4.612855 1.102170 7.728566 4.325891 5.708790 4.326425 1.789969 0.000000 3.203459 6.652329 5.669098 4.913292 4.385109 3.068658 4.248342 3.610031 2.156164 5.539605 3.347995 1.104926 7.083383 3.289670 4.385406 2.764826 1.783581 1.789981 0.000000 6.524054 3.579952 2.119782 2.672830 5.627151 4.683548 4.393613 3.939135 6.056988 3.223849 4.932426 7.258153 1.102736 5.777898 4.651802 5.493074 7.513667 8.147990 7.297054 0.000000 6.524232 3.581293 2.119702 2.671783 5.627698 4.683248 4.393935 3.938309 6.056758 3.224606 4.931215 7.257648 1.102718 5.492434 4.650161 5.776370 7.296700 8.147754 7.512557 1.795512 0.000000 6.167982 2.308325 2.095984 3.323911 4.994766 4.744776 3.971908 4.448831 6.043018 2.517017 5.744503 7.425579 1.099708 6.405198 5.707304 6.405252 7.703681 8.174257 7.703845 1.805931 1.806008 0.000000 C8H9N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:11,12,13,8,9,6,7,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:22OO1NN2N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;s3;s1;;s5s6;s4s6;s1s6;s2s3s7;s8;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2735603 0.7088184 0.4593747 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= 4656 NPrTT= 24171 LenC2= 4380 LenP2D= 15364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.68D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -623.858822859622 -623.811445370446 0.047377489176 -623.768204120386 0.043241250059 -623.810902957763 -0.042698837377 -624.087287848864 -0.276384891101 -624.093845084723 -0.006557235859 -624.109099761041 -0.015254676318 -624.111130265979 -0.002030504938 -624.111289484572 -0.000159218593 -624.111348312512 -0.000058827940 -624.111350694693 -0.000002382182 -624.111421644425 -0.000070949731 -624.111421262252 0.000000382173 -624.111421784445 -0.000000522193 -624.111421829355 -0.000000044911 -624.111421850621 -0.000000021266 -624.111421855840 -0.000000005219 -624.111421856229 -0.000000000390 -624.111421856226 0.000000000003 -624.111421856226 0.000000000000 -624.111421856 20 6.213131224102e+02 -3.018624148721e+03 9.920538753701e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452409. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 4.62D+02 1.37D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 2.57D+02 2.93D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 1.03D+00 1.73D-01. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 4.83D-04 2.75D-03. 50 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 1.40D-07 4.51D-05. 13 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 1.29D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.29D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.745 -7.232 125.631 0.011 0.007 60.271 341.698 -26.520 291.192 0.022 0.017 96.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.800S Tue May 2 23:40:07 2017 -18.87223 -18.75061 -14.08514 -14.07457 -14.05464 -10.02380 -10.00820 -9.97634 -9.96952 -9.95336 -9.93845 -9.93041 -9.91787 -1.06315 -0.97665 -0.93430 -0.82685 -0.80858 -0.76615 -0.69444 -0.68952 -0.66710 -0.60292 -0.59370 -0.54659 -0.50984 -0.48772 -0.45175 -0.44152 -0.42910 -0.42149 -0.39928 -0.39577 -0.39384 -0.38473 -0.37011 -0.36602 -0.35797 -0.35549 -0.35122 -0.32556 -0.29016 -0.27687 -0.26609 -0.25943 -0.21475 -0.20928 -0.10873 -0.07540 -0.02491 -0.00650 0.05173 0.06539 0.06873 0.07569 0.09241 0.10165 0.11092 0.11485 0.13115 0.14550 0.14960 0.16024 0.17230 0.17320 0.17359 0.18195 0.19616 0.20697 0.21663 0.22453 0.22896 0.24581 0.25684 0.25756 0.27110 0.28048 0.29042 0.30210 0.31089 0.31997 0.33805 0.34242 0.36011 0.36103 0.37238 0.38241 0.39128 0.43358 0.44030 0.45456 0.46600 0.47146 0.48449 0.50254 0.52358 0.52671 0.53848 0.57061 0.60051 0.60098 0.63490 0.66155 0.66720 0.70336 0.71401 0.73190 0.78459 0.81707 0.82168 0.83927 0.84048 0.89105 0.91377 0.93244 0.97582 0.97703 0.98631 1.02298 1.06259 1.06563 1.08628 1.09536 1.11916 1.12112 1.14777 1.16057 1.17783 1.21290 1.27902 1.35613 1.42443 1.46067 1.65647 1.70415 22.27475 22.49889 22.55070 22.56867 22.58286 22.61507 22.64426 22.71283 31.42674 31.47614 31.51097 41.44851 41.55430 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 O O N N N C C C C C C C C H H H H H H H H H -0.204978 -0.240744 -0.225475 -0.016540 0.006375 -0.012000 -0.010829 0.100023 0.280235 0.193789 -0.752087 -0.766295 -0.592672 0.227564 0.262351 0.227585 0.248473 0.267605 0.248456 0.244402 0.244400 0.270362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.204978 -0.240744 -0.225475 -0.016540 0.006375 -0.012000 -0.010829 0.100023 0.280235 0.193789 -0.034587 -0.001760 0.166491 0.00000 -1.32711830e+00 2.28965316e+00 9.71549611e-06 1.60745093e+02 -7.23158204e+00 1.25630773e+02 1.13663831e-02 6.75366769e-03 6.02706260e+01 -56.7762 -6.0828 -0.0002 0.0003 0.0007 12.0540 16.7967 72.7668 86.3352 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 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 -56.7138 72.7630 86.2942 112.0450 148.4222 172.2762 195.7948 239.7847 278.1220 298.9535 338.9517 348.6175 375.5503 423.4974 487.8284 542.3515 570.8292 584.1477 629.8538 660.5733 670.5253 745.0925 770.0706 811.2021 907.4550 924.3086 951.1287 1030.9686 1038.1815 1042.6772 1055.0998 1108.2849 1126.6132 1192.1922 1209.2214 1264.4922 1333.6834 1391.8048 1401.7339 1404.5050 1418.0709 1442.0124 1454.6870 1456.3022 1465.4551 1467.7205 1475.3835 1478.6803 1526.2405 1600.3596 1612.6267 2977.4217 2990.8555 3007.9255 3053.3257 3071.6618 3099.8185 3108.6147 3114.3263 3138.5846 1.0325 3.3091 1.0788 4.7296 1.1992 2.5158 3.1267 5.4553 2.6807 6.4303 3.7465 6.0975 4.8690 5.7673 7.5733 5.9240 7.2272 8.4239 4.0414 6.4363 7.3657 6.9967 9.1256 12.3712 4.2278 2.4097 3.1603 1.4430 1.9246 1.4840 5.8636 3.6014 1.3064 3.4525 3.8554 4.6703 7.7196 1.5490 1.3299 3.2361 1.2144 2.3099 1.8050 1.0451 1.1333 1.0456 1.0566 1.0444 3.9323 10.1799 10.9994 1.0383 1.0373 1.0334 1.0978 1.0981 1.1026 1.0986 1.0975 1.1011 0.0020 0.0103 0.0047 0.0350 0.0156 0.0440 0.0706 0.1848 0.1222 0.3386 0.2536 0.4366 0.4046 0.6094 1.0619 1.0267 1.3875 1.6936 0.9446 1.6547 1.9512 2.2886 3.1884 4.7965 2.0512 1.2130 1.6845 0.9037 1.2222 0.9505 3.8459 2.6063 0.9769 2.8912 3.3215 4.3997 8.0900 1.7679 1.5395 3.7611 1.4388 2.8300 2.2504 1.3058 1.4340 1.3271 1.3551 1.3455 5.3969 15.3613 16.8534 5.4229 5.4670 5.5087 6.0301 6.1042 6.2423 6.2550 6.2715 6.3904 0.1309 2.4996 0.0052 0.3395 2.3008 0.0955 0.5857 1.9617 2.8747 7.1772 0.0464 7.7002 0.2906 11.4691 2.1525 4.9847 1.3640 1.0581 7.7591 13.2871 4.2092 5.1540 1.5334 9.1935 15.5116 8.7831 18.0993 1.5119 32.3611 5.7763 8.3095 59.6029 0.3406 13.6615 27.8385 23.4552 40.2832 5.0345 6.7922 11.6169 38.3351 69.4428 24.4911 5.2906 13.1286 37.4817 23.2715 18.9461 19.0432 26.2650 254.5139 19.1732 9.9638 38.8503 16.3597 8.5815 20.2607 5.8921 6.4047 0.3245 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.10 -0.04 0.10 0.00 0.00 -0.07 0.10 0.04 0.10 -0.19 -0.45 -0.32 0.00 0.00 0.51 0.19 0.45 -0.32 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 -0.18 0.00 0.00 -0.26 -0.11 0.04 0.28 0.00 0.00 0.16 0.11 -0.04 0.28 0.13 0.10 -0.13 0.00 0.00 -0.38 -0.13 -0.10 -0.13 0.15 -0.09 -0.24 -0.14 0.09 -0.24 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.01 0.00 0.03 0.00 0.00 0.02 0.01 0.00 0.03 0.02 0.01 -0.04 0.00 0.00 -0.06 -0.02 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