Gaussian 09 GINC-KIMIK2021 CBGUSER 000252169 EM64L-G09RevD.01 8-Feb-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 224.1319999999999 0 1 AuxInfo=1/0/N:17,12,15,14,16,9,11,8,10,13,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:27OO1O1NN2N2N2C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s2s4;s5s10;s4;s1s3s11;s7s9;s1;s6s7;s15;s12;s12;s12;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9268.inp" -scrdir="/scratch/" chk=000252169.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 000252169 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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 R26 R27 R28 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 14 15 15 15 16 17 17 17 13 15 10 13 8 10 12 9 11 8 16 14 16 9 14 11 13 18 19 20 21 17 22 23 24 25 26 27 1.3621 1.4786 1.2069 1.2033 1.3908 1.4466 1.4858 1.3936 1.3023 1.387 1.3475 1.3411 1.3856 1.4353 1.4279 1.4961 1.509 1.105 1.1051 1.1075 1.1019 1.5114 1.1034 1.1038 1.1055 1.097 1.0997 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 13 8 8 10 9 8 14 4 4 6 5 5 8 2 2 4 5 5 10 4 4 4 18 18 19 1 1 3 7 7 9 1 1 1 17 17 22 6 6 7 15 15 15 25 25 26 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 15 10 12 12 11 16 16 6 9 9 8 14 14 4 11 11 10 13 13 18 19 20 19 20 20 3 11 11 9 21 21 17 22 23 22 23 23 7 24 24 25 26 27 26 27 27 116.5541 121.1109 119.8769 119.0122 117.8136 116.8895 117.8495 120.2079 118.9805 120.8116 122.3861 120.3223 117.2916 119.1503 127.2229 113.6268 126.0815 117.7451 116.1657 110.553 110.5133 110.0456 107.9989 108.8596 108.8139 124.5086 108.251 127.24 121.3738 118.3866 120.2397 103.3435 107.4735 107.4198 113.8635 113.8138 110.2962 125.784 117.7195 116.4965 111.2005 111.457 111.5194 107.9077 107.9609 106.5814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 15 15 13 13 13 10 10 12 12 8 8 12 12 8 8 8 10 10 10 11 11 9 9 16 16 8 8 16 16 14 14 4 4 6 6 5 5 8 8 2 2 4 4 5 5 10 10 1 1 1 22 22 22 23 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 15 15 15 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 11 11 8 8 16 16 14 14 16 16 9 9 9 9 14 14 14 14 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 3 11 17 22 23 6 9 6 9 2 11 2 11 18 19 20 18 19 20 8 14 10 13 4 9 7 24 9 21 6 24 5 14 5 14 7 21 7 21 5 13 5 13 1 3 1 3 25 26 27 25 26 27 25 26 27 0.8452 -178.935 179.8715 -59.4271 59.252 179.9265 -0.0565 -0.0315 179.9855 -179.9272 0.1349 0.0311 -179.9068 59.8092 -59.7045 -179.9065 -120.1496 120.3367 0.1347 -0.2192 179.7968 0.3272 -178.6191 179.959 -0.0583 0.0088 -179.9372 0.0306 -179.9627 0.0054 179.952 0.0896 -179.9259 -179.8933 0.0912 179.9078 -0.099 -0.077 179.9161 179.7812 -1.2577 -0.2868 178.6742 -92.4462 87.7814 88.5026 -91.2699 179.9827 -59.565 59.4201 63.7274 -175.8203 -56.8352 -63.8502 56.6021 175.5872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6676 LenP2D= 22223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.07D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00560 0.00616 0.00654 0.01003 0.01167 0.01636 0.01711 0.01727 0.01834 0.01955 0.02089 0.02149 0.02181 0.02664 0.04047 0.04887 0.05237 0.05479 0.05505 0.05703 0.05861 0.07420 0.07618 0.11197 0.13460 0.14514 0.15527 0.15997 0.16001 0.16016 0.16038 0.16109 0.16218 0.17949 0.21901 0.22578 0.23410 0.24421 0.24863 0.24999 0.25007 0.25041 0.25117 0.25243 0.26681 0.26869 0.31262 0.31907 0.32310 0.32923 0.33119 0.33142 0.33231 0.33268 0.33298 0.33542 0.33732 0.33809 0.33973 0.34134 0.36888 0.37349 0.37815 0.40296 0.45306 0.45759 0.46583 0.47807 0.50389 0.53993 0.55798 0.64974 0.85800 1.09289 RFO step: Lambda=-7.88195071D-07. 1 2 3 0.00236625 0.00000302 0.00000000 0.00000197 0.00000041 0.00000041 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 R26 R27 R28 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 A43 A44 A45 A46 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 D56 2.60336 2.84187 2.38471 2.36106 2.63189 2.70198 2.80081 2.64652 2.49767 2.58610 2.57041 2.57522 2.59499 2.71255 2.67860 2.82655 2.86346 2.08141 2.08127 2.07768 2.06874 2.87897 2.08749 2.08706 2.06682 2.08855 2.08450 2.08482 2.03037 2.11362 2.09512 2.07443 2.04105 2.02330 2.02172 2.07420 2.07924 2.12975 2.14024 2.11114 2.03180 2.13353 2.15218 1.99746 2.19464 2.06743 2.02006 1.91838 1.91800 1.87268 1.89131 1.93230 1.93137 2.19365 1.92639 2.16314 2.13913 2.05921 2.08485 1.86115 1.88222 1.87877 1.97111 1.97026 1.89593 2.22067 2.03196 2.03056 1.91303 1.93503 1.93740 1.89167 1.89125 1.89433 0.04087 -3.10404 3.12748 -1.03399 1.00866 -3.13652 0.00508 -0.00202 3.13958 3.12146 -0.01498 -0.01311 3.13363 1.04586 -1.03411 -3.13505 -2.10267 2.10054 -0.00039 -0.00595 3.14138 -0.00585 -3.09598 3.14063 -0.00097 0.00007 3.14150 -0.00079 -3.14081 0.00080 -3.14063 0.00643 -3.14066 -3.13515 0.00094 3.13618 -0.00700 -0.00001 3.13999 -3.12021 -0.02886 0.01617 3.10752 -1.76000 1.37834 1.42797 -1.71687 -3.13882 -1.05119 1.05576 1.08009 -3.11546 -1.00851 -1.07924 1.00839 3.11534 0.00031 -0.00012 0.00006 -0.00027 -0.00017 0.00003 0.00003 -0.00010 0.00006 0.00015 -0.00011 -0.00002 0.00015 0.00005 0.00003 -0.00024 -0.00021 0.00002 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00005 -0.00005 -0.00015 -0.00006 0.00005 0.00001 -0.00001 0.00004 -0.00001 0.00005 0.00001 -0.00006 0.00001 -0.00002 0.00002 -0.00013 0.00003 0.00010 -0.00004 -0.00004 0.00008 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00018 0.00003 0.00015 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00085 -0.00021 0.00009 0.00006 -0.00042 0.00057 0.00003 -0.00029 0.00004 0.00034 -0.00024 0.00001 0.00041 0.00012 0.00007 -0.00048 -0.00020 0.00004 0.00004 0.00001 0.00007 0.00002 0.00004 0.00005 0.00007 0.00001 -0.00007 -0.00007 -0.00063 -0.00024 0.00049 -0.00025 0.00001 0.00003 -0.00019 0.00000 0.00014 -0.00014 -0.00001 -0.00004 0.00004 -0.00047 0.00038 0.00009 0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00001 -0.00015 0.00010 0.00008 -0.00045 -0.00022 0.00067 0.00012 0.00000 -0.00012 0.00009 0.00014 0.00010 -0.00004 -0.00006 -0.00020 0.00013 0.00011 -0.00024 -0.00051 0.00011 0.00012 0.00004 0.00003 0.00022 -0.00007 0.00013 -0.00040 -0.00033 -0.00044 -0.00004 0.00014 -0.00007 0.00011 0.00006 0.00000 0.00008 0.00003 -0.00042 -0.00023 -0.00032 -0.00045 -0.00026 -0.00035 0.00012 0.00011 0.00004 -0.00052 0.00017 -0.00001 -0.00008 0.00024 -0.00025 0.00004 0.00021 -0.00011 -0.00021 -0.00021 -0.00003 -0.00003 0.00017 -0.00012 0.00016 -0.00013 -0.00015 0.00039 -0.00010 0.00044 0.00152 0.00172 0.00102 0.00121 -0.00009 -0.00030 0.00013 -0.00029 -0.00051 -0.00007 0.00006 -0.00015 0.00028 0.00008 -0.00015 -0.00005 -0.00026 -0.00010 -0.00009 0.00000 -0.00004 0.00009 0.00008 -0.00007 -0.00007 0.00003 -0.00002 0.00004 -0.00025 -0.00036 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00002 -0.00006 -0.00005 -0.00005 0.00001 -0.00016 0.00015 0.00007 0.00009 0.00004 0.00014 -0.00005 -0.00009 -0.00002 -0.00001 0.00003 -0.00012 -0.00002 0.00014 -0.00016 -0.00027 0.00042 -0.00014 -0.00006 0.00005 0.00003 0.00014 -0.00002 -0.00029 -0.00001 0.00029 0.00000 -0.00011 0.00011 0.00004 -0.00008 0.00005 -0.00004 0.00001 0.00002 -0.00007 0.00008 -0.00002 0.00018 0.00002 0.00005 -0.00007 -0.00010 -0.00009 0.00077 0.00000 -0.00022 -0.00029 -0.00028 0.00039 -0.00014 0.00004 -0.00049 -0.00093 -0.00052 -0.00058 -0.00017 -0.00063 -0.00054 -0.00051 -0.00098 -0.00089 -0.00085 -0.00021 -0.00027 -0.00056 -0.00044 -0.00036 0.00018 0.00007 -0.00039 0.00080 -0.00036 -0.00055 -0.00010 0.00056 0.00061 0.00001 0.00006 -0.00053 0.00065 -0.00059 0.00059 0.00134 0.00121 0.00092 0.00079 -0.00408 -0.00484 -0.00397 -0.00472 -0.00016 -0.00011 -0.00018 -0.00006 -0.00002 -0.00009 -0.00007 -0.00003 -0.00010 0.00093 -0.00036 0.00004 -0.00020 -0.00053 0.00048 0.00003 -0.00032 0.00013 0.00041 -0.00031 -0.00006 0.00043 0.00011 0.00011 -0.00073 -0.00056 0.00005 0.00007 -0.00001 0.00008 0.00001 0.00003 0.00003 0.00013 0.00003 -0.00013 -0.00012 -0.00068 -0.00024 0.00033 -0.00010 0.00008 0.00013 -0.00015 0.00014 0.00008 -0.00023 -0.00002 -0.00005 0.00007 -0.00060 0.00036 0.00023 -0.00015 -0.00029 0.00046 -0.00017 -0.00005 0.00004 -0.00012 0.00025 0.00006 -0.00073 -0.00023 0.00096 0.00012 -0.00010 -0.00001 0.00013 0.00006 0.00015 -0.00008 -0.00005 -0.00018 0.00007 0.00020 -0.00026 -0.00033 0.00013 0.00017 -0.00003 -0.00006 0.00013 0.00070 0.00013 -0.00063 -0.00061 -0.00072 0.00036 0.00000 -0.00003 -0.00038 -0.00087 -0.00052 -0.00050 -0.00014 -0.00105 -0.00077 -0.00083 -0.00143 -0.00115 -0.00121 -0.00009 -0.00015 -0.00052 -0.00096 -0.00019 0.00017 -0.00002 -0.00016 0.00056 -0.00032 -0.00034 -0.00020 0.00034 0.00040 -0.00002 0.00004 -0.00037 0.00053 -0.00042 0.00047 0.00119 0.00160 0.00082 0.00124 -0.00256 -0.00312 -0.00295 -0.00351 -0.00024 -0.00041 -0.00005 -0.00035 -0.00053 -0.00017 -0.00001 -0.00018 0.00018 2.60429 2.84151 2.38475 2.36087 2.63136 2.70246 2.80084 2.64619 2.49780 2.58651 2.57010 2.57515 2.59543 2.71266 2.67871 2.82581 2.86291 2.08145 2.08134 2.07767 2.06881 2.87898 2.08752 2.08709 2.06695 2.08859 2.08437 2.08470 2.02969 2.11338 2.09545 2.07433 2.04114 2.02342 2.02157 2.07434 2.07932 2.12953 2.14021 2.11108 2.03187 2.13294 2.15254 1.99769 2.19449 2.06714 2.02052 1.91821 1.91794 1.87272 1.89119 1.93255 1.93142 2.19291 1.92616 2.16410 2.13924 2.05911 2.08484 1.86128 1.88228 1.87892 1.97103 1.97021 1.89575 2.22074 2.03215 2.03030 1.91270 1.93515 1.93757 1.89164 1.89118 1.89446 0.04157 -3.10391 3.12685 -1.03461 1.00794 -3.13616 0.00508 -0.00205 3.13919 3.12059 -0.01550 -0.01361 3.13349 1.04481 -1.03488 -3.13588 -2.10410 2.09940 -0.00160 -0.00604 3.14123 -0.00637 -3.09694 3.14044 -0.00080 0.00005 3.14134 -0.00023 -3.14113 0.00046 -3.14083 0.00678 -3.14025 -3.13517 0.00098 3.13582 -0.00648 -0.00043 3.14046 -3.11903 -0.02726 0.01699 3.10876 -1.76256 1.37522 1.42502 -1.72038 -3.13906 -1.05160 1.05571 1.07974 -3.11599 -1.00868 -1.07925 1.00821 3.11552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000065 0.009789 0.002366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.352995e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 14 15 15 15 16 17 17 17 13 15 10 13 8 10 12 9 11 8 16 14 16 9 14 11 13 18 19 20 21 17 22 23 24 25 26 27 1.3776 1.5039 1.2619 1.2494 1.3927 1.4298 1.4821 1.4005 1.3217 1.3685 1.3602 1.3627 1.3732 1.4354 1.4175 1.4957 1.5153 1.1014 1.1014 1.0995 1.0947 1.5235 1.1046 1.1044 1.0937 1.1052 1.1031 1.1032 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 13 8 8 10 9 8 14 4 4 6 5 5 8 2 2 4 5 5 10 4 4 4 18 18 19 1 1 3 7 7 9 1 1 1 17 17 22 6 6 7 15 15 15 25 25 26 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 15 10 12 12 11 16 16 6 9 9 8 14 14 4 11 11 10 13 13 18 19 20 19 20 20 3 11 11 9 21 21 17 22 23 22 23 23 7 24 24 25 26 27 26 27 27 116.3315 121.1015 120.0414 118.8558 116.9437 115.9263 115.8363 118.8428 119.1314 122.0258 122.6264 120.9592 116.4136 122.2425 123.311 114.4458 125.7438 118.4553 115.7408 109.915 109.893 107.2968 108.3641 110.7126 110.6593 125.6866 110.3741 123.9391 122.563 117.9841 119.4529 106.6359 107.843 107.6458 112.9364 112.8876 108.6287 127.2351 116.4226 116.3423 109.6085 110.8688 111.0049 108.3845 108.3604 108.537 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0002|-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 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 15 15 13 13 13 10 10 12 12 8 8 12 12 8 8 8 10 10 10 11 11 9 9 16 16 8 8 16 16 14 14 4 4 6 6 5 5 8 8 2 2 4 4 5 5 10 10 1 1 1 22 22 22 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 13 13 15 15 15 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 11 11 8 8 16 16 14 14 16 16 9 9 9 9 14 14 14 14 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 3 11 17 22 23 6 9 6 9 2 11 2 11 18 19 20 18 19 20 8 14 10 13 4 9 7 24 9 21 6 24 5 14 5 14 7 21 7 21 5 13 5 13 1 3 1 3 25 26 27 25 26 27 25 26 2.3418 -177.8482 179.1914 -59.2435 57.7918 -179.7092 0.2911 -0.1159 179.8844 178.8468 -0.8582 -0.7513 179.5438 59.9234 -59.2501 -179.6249 -120.4743 120.3523 -0.0225 -0.3411 179.9879 -0.3355 -177.3863 179.945 -0.0553 0.004 179.9945 -0.0454 -179.9553 0.0459 -179.9446 0.3687 -179.9463 -179.631 0.054 179.6901 -0.4012 -0.0005 179.9081 -178.775 -1.6534 0.9264 178.048 -100.8406 78.9733 81.8165 -98.3696 -179.8412 -60.2288 60.4908 61.8846 -178.5029 -57.7834 -61.8361 57.7764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 224.1319999999999 AuxInfo=1/0/N:17,12,15,14,16,9,11,8,10,13,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:27OO1O1NN2N2N2C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s2s4;s5s10;s4;s1s3s11;s7s9;s1;s6s7;s15;s12;s12;s12;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.397479 0.000000 2.271702 3.532604 0.000000 4.430038 2.291269 4.626059 0.000000 3.096756 3.607329 3.200903 2.855852 0.000000 6.244511 4.698930 6.452691 2.408149 3.737933 0.000000 6.623609 6.237966 6.789600 4.177941 3.676912 2.432944 0.000000 4.894227 3.552232 5.088188 1.390791 2.478861 1.386994 2.787290 0.000000 4.323870 4.040247 4.478638 2.434902 1.393557 2.454226 2.414821 1.435298 0.000000 3.181393 1.206891 3.342148 1.446558 2.495797 3.739383 5.066831 2.471006 2.833693 0.000000 2.328059 2.424740 2.433676 2.462827 1.302261 4.156496 4.723428 2.770622 2.308986 1.496088 0.000000 5.592966 2.765940 5.800063 1.485792 4.341642 2.830192 5.096233 2.490102 3.802584 2.526835 3.844997 0.000000 1.362126 2.918307 1.203344 3.833275 2.408851 5.665254 6.069498 4.279208 3.693622 2.550754 1.508983 5.075292 0.000000 5.421779 5.467169 5.562178 3.717183 2.447506 2.801558 1.341057 2.445114 1.427939 4.261034 3.618731 4.934847 4.855673 0.000000 1.478568 4.487609 2.725069 5.841245 4.454540 7.719299 8.021181 6.362189 5.747854 4.513550 3.717734 6.926504 2.417072 6.777005 0.000000 6.921746 5.864924 7.117933 3.612097 4.125214 1.347477 1.385640 2.330232 2.731778 4.800913 4.881382 4.177356 6.354590 2.335502 8.382635 0.000000 2.345600 5.258913 4.176266 6.511795 5.279170 8.286194 8.580459 7.006890 6.443921 5.307998 4.641801 7.509367 3.628536 7.400920 1.511363 8.924724 0.000000 6.067631 3.528995 6.599259 2.140386 4.841702 2.806678 5.123564 2.803015 4.153708 3.258472 4.475534 1.104957 5.745424 5.134483 7.421359 4.088813 7.810892 0.000000 6.426362 3.531097 6.321793 2.140031 4.841612 2.805233 5.121285 2.801785 4.152527 3.259319 4.474945 1.105146 5.735785 5.132419 7.759940 4.086796 8.457004 1.787999 0.000000 5.494359 2.299685 5.684637 2.135928 4.833493 3.921266 6.117637 3.404494 4.570829 2.576793 4.057338 1.107499 5.035951 5.823790 6.694048 5.265266 7.274660 1.799619 1.799260 0.000000 5.495326 6.124275 5.595909 4.625640 2.698139 3.903260 2.101846 3.454949 2.199571 4.928503 3.992165 5.933309 4.978173 1.101923 6.723131 3.335790 7.346256 6.166906 6.164566 6.759151 0.000000 2.093690 5.217864 2.680020 6.383952 4.561682 8.100079 8.114558 6.740267 5.928503 5.092610 4.048286 7.586935 2.671803 6.810115 1.103448 8.633718 2.202542 8.132107 8.343165 7.443854 6.591817 0.000000 2.093260 4.282790 2.686923 5.989728 4.983269 8.072287 8.614189 6.703050 6.251671 4.573975 4.034900 6.931640 2.669850 7.398043 1.103810 8.858070 2.202222 7.513971 7.729732 6.542213 7.437320 1.811346 0.000000 8.002261 6.793536 8.206499 4.506319 5.230279 2.103231 2.123423 3.332291 3.837007 5.788501 5.967867 4.807605 7.449891 3.317788 9.467714 1.105491 9.969280 4.578203 4.575865 5.915068 4.217581 9.733049 9.937553 0.000000 3.334397 6.185419 4.878225 7.568227 6.300857 9.378233 9.635593 8.089941 7.503943 6.323226 5.659612 8.534845 4.524555 8.435143 2.164930 10.011295 1.097045 8.850021 9.478891 8.238296 8.321596 2.587350 2.587608 11.059165 0.000000 2.590334 4.867098 4.578828 6.207225 5.456232 8.063707 8.625332 6.836768 6.486119 5.059249 4.689963 7.036449 3.887612 7.537074 2.170109 8.809983 1.099656 7.254626 8.042175 6.721162 7.631117 3.113766 2.548668 9.816278 1.776128 0.000000 2.589894 5.685469 4.575599 6.576939 5.083420 8.088796 8.138184 6.870493 6.182097 5.519250 4.700154 7.664583 3.888751 6.975183 2.170665 8.588431 1.099367 7.874637 8.616690 7.577967 6.831407 2.551398 3.113883 9.612643 1.776494 1.762910 0.000000 0.8916352 0.2766082 0.2369464 -14.03991 -14.02774 -10.04443 -10.04384 -10.02747 -9.99698 -9.99295 -9.98380 -9.97821 -9.96346 -9.94933 -9.89683 -1.04608 -1.02226 -0.96417 -0.95788 -0.91909 -0.89987 -0.83818 -0.75678 -0.72106 -0.69706 -0.66417 -0.64388 -0.60963 -0.59026 -0.55820 -0.54204 -0.52130 -0.51013 -0.47340 -0.46321 -0.45648 -0.44879 -0.43455 -0.41984 -0.40748 -0.40737 -0.39617 -0.39282 -0.38415 -0.37290 -0.36588 -0.35904 -0.35207 -0.33041 -0.32652 -0.31697 -0.29472 -0.28716 -0.27148 -0.27127 -0.25625 -0.24295 -0.23176 -0.21857 -0.13520 -0.09236 -0.07659 -0.05353 -0.00497 0.05389 0.06135 0.07291 0.08195 0.08551 0.10223 0.10582 0.11395 0.12554 0.13191 0.14919 0.15519 0.15558 0.15628 0.16395 0.17151 0.18373 0.18770 0.18895 0.19281 0.19653 0.21104 0.23189 0.23803 0.24167 0.24506 0.25312 0.25789 0.26055 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78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81535 -18.77924 -18.77788 -14.09419 -14.05288 -14.03991 -14.02774 -10.04443 -10.04384 -10.02747 -9.99698 -9.99295 -9.98380 -9.97821 -9.96346 -9.94933 -9.89683 -1.04608 -1.02226 -0.96417 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1.786202 0.000000 5.349427 2.297475 5.669548 2.091531 4.792258 3.870502 6.090246 3.371648 4.529872 2.507259 3.991315 1.099459 4.952889 5.768951 6.555260 5.226460 7.157601 1.810682 1.810038 0.000000 5.689483 6.151355 5.537325 4.603933 2.687635 3.888480 2.110811 3.426751 2.175684 4.909997 3.997669 5.906398 5.017117 1.094729 6.951899 3.313119 7.761179 6.128256 6.121551 6.694068 0.000000 2.121287 5.107551 2.733551 6.412040 4.698117 8.180004 8.323782 6.827604 6.068723 5.105660 4.109247 7.573733 2.705817 7.003671 1.104650 8.763041 2.202942 8.122103 8.327526 7.334466 6.820307 0.000000 2.118553 4.148509 2.738747 5.990504 5.080892 8.097537 8.751815 6.749613 6.342398 4.575239 4.076427 6.891439 2.692211 7.520574 1.104426 8.924395 2.202169 7.504348 7.657944 6.416239 7.583865 1.794277 0.000000 8.083135 6.817337 8.147255 4.463123 5.218467 2.090540 2.101143 3.296095 3.818114 5.735401 5.946533 4.756980 7.440982 3.299049 9.574193 1.093714 10.236092 4.522082 4.512748 5.855149 4.198679 9.849643 9.983805 0.000000 3.400838 6.037534 4.927729 7.646861 6.544815 9.566819 10.012403 8.276499 7.770063 6.360652 5.776616 8.540808 4.574836 8.788195 2.161625 10.285234 1.105215 8.898572 9.464918 8.111847 8.726201 2.554539 2.553393 11.323188 0.000000 2.678049 4.732493 4.691017 6.320828 5.757319 8.290233 9.039889 7.068994 6.804297 5.128015 4.856188 7.061664 3.980386 7.931595 2.176020 9.122973 1.103072 7.323537 8.049775 6.602668 8.069488 3.114759 2.546130 10.112558 1.790887 0.000000 2.682356 5.592728 4.690828 6.722986 5.425610 8.372631 8.629024 7.145468 6.552708 5.607679 4.886184 7.729541 3.992225 7.446430 2.177861 8.967484 1.103241 7.955666 8.690066 7.498205 7.360123 2.549184 3.115523 9.982287 1.790753 1.791002 0.000000 0.9291321 0.2671796 0.2310534 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6649 LenP2D= 22104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -830.374004045972 -829.775267729284 0.598736316688 -830.291826980831 -0.516559251547 -830.573183806420 -0.281356825589 -830.629227183008 -0.056043376588 -830.686207077631 -0.056979894622 -830.690768840315 -0.004561762684 -830.692520218103 -0.001751377789 -830.692781664471 -0.000261446367 -830.692805718489 -0.000024054019 -830.692778531043 0.000027187446 -830.692775714747 0.000002816296 -830.692779133202 -0.000003418455 -830.692779139469 -0.000000006266 -830.692779191434 -0.000000051965 -830.692779196779 -0.000000005345 -830.692779196831 -0.000000000052 -830.692779196869 -0.000000000039 -830.692779196881 -0.000000000011 -830.692779197 19 8.275529411912e+02 -4.273985367172e+03 1.448691155615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.65382186e-03 -2.15451502e-01 8.85620462e-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 25 26 27 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005485075 0.000809770 0.013574221 -0.053967436 -0.057080040 -0.000688936 -0.023626066 -0.003203362 -0.066831057 0.008743691 0.002916632 0.001188182 0.010000692 0.014765731 -0.001002171 -0.011075291 -0.011359811 -0.000275341 0.022750813 0.000840979 0.004124402 0.010209291 0.005398158 0.001003877 0.002360253 0.004577393 -0.000623007 0.051025983 0.049001025 0.001218512 -0.009439260 -0.015008715 -0.002071763 0.000998202 -0.006206204 0.001137816 0.027312142 -0.001226707 0.049501396 -0.012270962 -0.006361489 -0.001053815 -0.000463547 0.000136970 0.002374440 -0.002451129 0.010813305 -0.002306754 -0.006445075 0.001420266 0.007618243 -0.000293829 0.002265476 -0.001883326 -0.000905017 0.002808710 0.000938315 0.000176184 0.007750619 -0.001213418 0.000329241 -0.004722706 0.000811172 -0.003629549 -0.000640395 -0.000743112 -0.003170199 0.001523080 -0.000944853 -0.007844988 0.000317478 -0.001500770 -0.005421439 0.000682580 -0.000409763 0.000345996 -0.003660889 -0.000656739 0.001266224 0.003442145 -0.001285750 0.066831057 0.016487758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -830.703771078905 -830.704492643350 -0.000721564445 -830.704494796388 -0.000002153037 -830.704491843954 0.000002952434 -830.704498032670 -0.000006188716 -830.704561125960 -0.000063093290 -830.704561237396 -0.000000111436 -830.704561184787 0.000000052610 -830.704561316865 -0.000000132078 -830.704561330731 -0.000000013867 -830.704561331061 -0.000000000330 -830.704561331121 -0.000000000060 -830.704561331147 -0.000000000026 -830.704561331 13 8.270867550277e+02 -4.259447159555e+03 1.441716637469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821185 -18.779286 -18.775221 -14.099315 -14.056650 -14.042386 -14.034152 -10.048710 -10.044460 -10.029274 -9.998459 -9.997094 -9.987802 -9.980253 -9.966123 -9.949099 -9.901808 -1.025448 -0.995960 -0.956993 -0.947988 -0.917475 -0.901058 -0.841728 -0.757953 -0.718514 -0.700483 -0.665733 -0.650384 -0.611043 -0.589513 -0.560064 -0.541405 -0.523435 -0.509003 -0.472411 -0.464494 -0.454870 -0.443235 -0.435183 -0.418217 -0.409010 -0.403277 -0.393507 -0.387877 -0.376452 -0.375177 -0.364417 -0.359137 -0.350540 -0.331074 -0.326511 -0.315084 -0.294785 -0.287823 -0.273007 -0.269629 -0.251383 -0.243236 -0.233407 -0.224490 -0.140018 -0.097005 -0.079997 -0.064197 -0.012348 0.045474 0.060160 0.069337 0.079805 0.082428 0.101371 0.103057 0.115315 0.123794 0.132577 0.145363 0.149287 0.154876 0.156399 0.160923 0.163387 0.180301 0.182215 0.186316 0.189030 0.195838 0.204895 0.229102 0.235351 0.239976 0.244805 0.247943 0.253658 0.257530 0.265204 0.265726 0.270083 0.275290 0.288849 0.295142 0.298412 0.309627 0.312837 0.315332 0.331541 0.335927 0.360364 0.372143 0.377271 0.383558 0.389989 0.397686 0.417751 0.421554 0.439743 0.452506 0.456390 0.475243 0.481151 0.494128 0.502874 0.517845 0.539317 0.555857 0.568049 0.589052 0.604763 0.622415 0.629987 0.638028 0.648126 0.689023 0.699690 0.705435 0.720087 0.756346 0.766309 0.771685 0.797508 0.821361 0.829276 0.845648 0.857486 0.864967 0.875336 0.902964 0.926621 0.933557 0.945827 0.960589 0.989428 1.006207 1.038843 1.049543 1.059308 1.061337 1.072435 1.085099 1.126338 1.138864 1.168910 1.190394 1.234943 1.251250 1.267870 1.362065 1.402782 1.438667 1.494725 1.634221 1.682525 1.708285 22.288879 22.356862 22.439157 22.476553 22.515268 22.532125 22.550598 22.586242 22.612331 22.640052 31.448381 31.469075 31.499745 31.521116 41.489489 41.506074 41.531504 29.115561 29.117076 29.117016 22.044760 22.045090 22.045062 22.046217 15.955255 15.956262 15.954325 15.952587 15.955749 15.952784 15.953946 15.959794 15.956855 15.956491 2.478030 2.298040 2.024586 2.815685 1.993850 2.061081 2.158916 1.837278 1.608488 1.582086 1.679143 1.902909 1.756051 1.638224 1.562724 1.552658 1.753543 1.692946 1.615740 1.194252 1.589446 1.190820 1.534533 2.179412 1.170809 1.748812 1.742719 1.433617 1.674372 1.369799 1.556738 1.270793 1.476321 1.476395 1.284094 2.046916 2.016780 1.548176 2.080912 2.239359 2.259059 2.114337 2.224073 2.024026 1.865328 1.892213 1.866398 2.416228 2.220334 2.241866 1.821889 2.212003 1.552195 1.261004 1.459768 1.422611 1.585736 1.979314 1.817066 1.904044 1.874782 0.911775 1.180483 1.400266 1.576471 1.553453 1.308460 1.798774 1.540848 1.403227 1.894405 1.400102 1.490140 1.395990 1.770388 1.909875 1.949073 1.610346 1.425753 1.429080 1.483475 1.415044 1.637112 1.958338 1.864984 1.694126 2.151225 1.709350 1.875578 1.901266 2.340247 1.649966 2.422992 1.663330 1.628838 2.540697 2.698848 2.076074 2.244819 2.368954 2.716828 1.891905 2.993069 3.074894 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172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13244 0.85923 0.95686 0.89069 1.01562 1.24073 1.15173 0.20783 0.45904 0.32871 1.13254 0.85913 0.97851 0.85527 1.18659 1.14542 1.03688 0.34252 0.29814 0.37288 1.13257 0.85910 0.98201 0.86101 1.26565 1.01190 1.08547 0.39544 0.37089 0.24157 1.15926 0.83092 0.83161 0.72233 0.98253 0.98364 1.09961 0.04449 0.11131 0.39301 1.15980 0.83019 0.89384 0.77345 0.94572 1.13622 0.82689 -0.07729 0.18365 0.25513 1.15975 0.83027 0.88895 0.74866 0.93687 1.11844 0.87554 -0.03032 0.21250 0.29746 1.15984 0.83025 0.89868 0.74470 1.02190 1.05029 0.83320 0.06762 0.11776 0.26808 1.17435 0.81405 0.77681 0.24271 0.87904 0.88734 0.80476 -0.05557 0.11524 0.18645 1.17427 0.81407 0.76362 0.32300 0.87153 0.91819 0.83469 -0.00424 0.01416 0.22253 1.17450 0.81401 0.79033 0.23515 0.82692 0.90198 0.77239 0.09631 0.08604 0.16550 1.17440 0.81387 0.77308 0.46177 0.91310 0.87819 0.77304 -0.04094 0.11678 0.22435 1.17423 0.81435 0.73711 0.71087 0.96731 0.77136 0.95599 0.17150 0.10360 0.20668 1.17456 0.81383 0.80200 0.26691 0.88940 0.73973 0.82790 0.08241 0.17398 0.04976 1.17445 0.81400 0.77308 0.55561 0.87411 0.97026 0.72585 0.09242 0.17345 0.18553 1.17445 0.81423 0.75281 0.60398 0.64853 0.98042 0.94223 0.02744 0.18353 0.08087 1.17449 0.81419 0.78847 0.48280 0.96644 0.84150 0.74009 0.15908 0.19135 0.19463 1.17421 0.81437 0.72628 0.68416 0.91730 0.93912 0.86712 0.19273 0.23030 0.12487 0.50707 0.23384 0.50695 0.23265 0.50319 0.22308 0.51018 0.21063 0.51256 0.25422 0.51221 0.24943 0.51361 0.22768 0.50668 0.27933 0.50805 0.25527 0.50843 0.25982 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 25 26 27 O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.242871 -0.207888 -0.205607 -0.158705 0.072403 -0.038111 0.007652 0.174827 0.068185 0.136862 -0.087634 -0.613000 0.179513 -0.338754 -0.208474 -0.353046 -0.670462 0.259089 0.260402 0.273730 0.279188 0.233225 0.238359 0.258710 0.213987 0.236671 0.231751 0.00000 8.63605314e-03 -2.27880572e-01 9.45647098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0220 -0.5792 2.4036 2.4725 -87.6072 -99.8686 -102.5987 -11.1644 -6.6401 0.4151 9.0843 -3.1771 -5.9072 -11.1644 -6.6401 0.4151 -100.1921 -19.6992 4.1952 1.1826 -12.1673 25.9026 16.4851 -9.3397 -1.0359 -4.2735 -4122.4225 -1113.1932 -450.7283 -160.8300 2.4111 -78.7038 33.1852 36.7052 57.5879 -1054.9003 -879.0369 -257.4325 41.0057 21.8486 7.2527 0 -830.7045613 7.978E-9 1.363E-4 6.7539578,-2.3621001,-4.3918577,-8.3004871,-4.9367631,0.3085941 C01 [X(C10H10N4O3)] 0.0086361 -0.2278806 0.9456471 @ -0.000302863 0.000074774 0.000291233 0.000011398 -0.000087751 0.000012251 -0.000023197 0.000027494 0.000305593 0.000155317 0.000042287 0.000029370 0.000131382 0.000043791 -0.000001776 0.000209675 0.000130298 -0.000016277 -0.000049990 0.000166601 -0.000041697 -0.000297210 -0.000196264 0.000005154 -0.000104444 0.000033140 0.000008436 -0.000032527 0.000442126 -0.000084387 -0.000231787 -0.000300732 0.000020880 -0.000062423 -0.000064740 0.000014445 0.000412044 -0.000071351 -0.000534388 0.000024027 -0.000039843 -0.000041574 0.000108567 -0.000025426 -0.000034220 -0.000082391 -0.000259606 0.000086478 0.000084567 -0.000004016 0.000062040 0.000026634 0.000023657 0.000007817 0.000021506 -0.000001112 -0.000016025 -0.000004639 -0.000002556 -0.000003896 0.000009557 0.000038536 0.000006808 -0.000004578 0.000003191 -0.000002051 -0.000005029 0.000002119 -0.000006188 0.000063972 0.000010020 -0.000013969 -0.000001842 0.000006156 -0.000012034 -0.000024194 0.000045383 -0.000022343 -0.000031534 -0.000036176 -0.000019682 224.1319999999999 AuxInfo=1/0/N:17,12,15,14,16,9,11,8,10,13,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:27OO1O1NN2N2N2C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s2s4;s5s10;s4;s1s3s11;s7s9;s1;s6s7;s15;s12;s12;s12;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000252169 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1319999999999 0 1 AuxInfo=1/0/N:17,12,15,14,16,9,11,8,10,13,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:27OO1O1NN2N2N2C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s2s4;s5s10;s4;s1s3s11;s7s9;s1;s6s7;s15;s12;s12;s12;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9919.inp" -scrdir="/scratch/" chk=000252169-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 000252169 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000543 0.000138 0.106913 0.033076 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.326736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.9392139597 190 448 190 61 61 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 27 27 27 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 0 0 0 224.1319999999999 AuxInfo=1/0/N:17,12,15,14,16,9,11,8,10,13,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:27OO1O1NN2N2N2C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s2s4;s5s10;s4;s1s3s11;s7s9;s1;s6s7;s15;s12;s12;s12;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.253232 0.000000 2.338188 3.560074 0.000000 4.429592 2.358414 4.639732 0.000000 3.235971 3.645799 3.169292 2.868755 0.000000 6.295891 4.735074 6.416381 2.377270 3.738790 0.000000 6.802015 6.309697 6.771006 4.185561 3.710085 2.448728 0.000000 4.960736 3.615660 5.073951 1.392734 2.487868 1.368503 2.792829 0.000000 4.451764 4.091698 4.446642 2.438562 1.400476 2.452887 2.438351 1.435422 0.000000 3.159296 1.261934 3.389674 1.429823 2.508759 3.696413 5.072941 2.457927 2.830263 0.000000 2.376442 2.429593 2.443592 2.460027 1.321711 4.141750 4.759028 2.773464 2.320713 1.495743 0.000000 5.546849 2.827828 5.821125 1.482127 4.350877 2.796174 5.093013 2.490622 3.803221 2.507301 3.835938 0.000000 1.377637 2.863935 1.249422 3.827069 2.439572 5.655763 6.125798 4.287352 3.718816 2.549897 1.515279 5.056282 0.000000 5.588951 5.507883 5.517739 3.702676 2.452122 2.793828 1.362745 2.424836 1.417455 4.246132 3.629740 4.914911 4.891299 0.000000 1.503852 4.342319 2.793873 5.855544 4.600854 7.788523 8.228482 6.444605 5.891292 4.511980 3.778514 6.890044 2.448954 6.970719 0.000000 7.021800 5.911316 7.073704 3.593488 4.124805 1.360203 1.373210 2.313148 2.724416 4.770994 4.876855 4.156179 6.362247 2.318154 8.506246 0.000000 2.427839 5.128555 4.276286 6.604901 5.552132 8.485076 8.964016 7.208978 6.730516 5.361394 4.785517 7.525729 3.710459 7.766949 1.523483 9.205721 0.000000 6.027244 3.589264 6.617400 2.126494 4.838611 2.768492 5.107348 2.792891 4.143267 3.231871 4.455525 1.101434 5.721216 5.103087 7.400724 4.061126 7.855392 0.000000 6.378263 3.580858 6.318521 2.126161 4.839182 2.760748 5.098764 2.787981 4.138779 3.230839 4.459028 1.101359 5.709021 5.096420 7.712196 4.052230 8.464551 1.786202 0.000000 5.349427 2.297475 5.669548 2.091532 4.792258 3.870503 6.090247 3.371648 4.529873 2.507259 3.991315 1.099460 4.952889 5.768951 6.555260 5.226461 7.157600 1.810682 1.810038 0.000000 5.689483 6.151355 5.537326 4.603933 2.687635 3.888480 2.110811 3.426752 2.175684 4.909996 3.997669 5.906398 5.017117 1.094729 6.951899 3.313119 7.761179 6.128255 6.121552 6.694069 0.000000 2.121286 5.107551 2.733552 6.412040 4.698117 8.180004 8.323782 6.827604 6.068723 5.105660 4.109247 7.573733 2.705817 7.003671 1.104650 8.763041 2.202941 8.122103 8.327526 7.334465 6.820307 0.000000 2.118552 4.148510 2.738747 5.990504 5.080892 8.097536 8.751815 6.749613 6.342398 4.575239 4.076426 6.891439 2.692210 7.520574 1.104426 8.924395 2.202169 7.504348 7.657944 6.416239 7.583864 1.794277 0.000000 8.083135 6.817337 8.147255 4.463123 5.218467 2.090539 2.101142 3.296095 3.818113 5.735400 5.946533 4.756980 7.440982 3.299048 9.574193 1.093713 10.236091 4.522082 4.512748 5.855149 4.198679 9.849642 9.983805 0.000000 3.400838 6.037535 4.927729 7.646861 6.544816 9.566819 10.012404 8.276499 7.770064 6.360653 5.776616 8.540808 4.574836 8.788196 2.161625 10.285234 1.105215 8.898572 9.464918 8.111847 8.726201 2.554539 2.553394 11.323188 0.000000 2.678049 4.732493 4.691016 6.320828 5.757318 8.290234 9.039889 7.068994 6.804297 5.128015 4.856188 7.061664 3.980386 7.931595 2.176020 9.122973 1.103071 7.323537 8.049775 6.602668 8.069488 3.114759 2.546130 10.112558 1.790887 0.000000 2.682356 5.592728 4.690828 6.722985 5.425609 8.372631 8.629024 7.145468 6.552708 5.607679 4.886184 7.729540 3.992225 7.446430 2.177861 8.967484 1.103242 7.955666 8.690066 7.498204 7.360123 2.549183 3.115523 9.982287 1.790753 1.791002 0.000000 C10H10N4O3 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 0 0 0 224.1319999999999 AuxInfo=1/0/N:17,12,15,14,16,9,11,8,10,13,7,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:27OO1O1NN2N2N2C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s2s4;s5s10;s4;s1s3s11;s7s9;s1;s6s7;s15;s12;s12;s12;s14;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9291321 0.2671796 0.2310534 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= 7503 NPrTT= 39168 LenC2= 6649 LenP2D= 22104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -830.377039439572 -830.345647994951 0.031391444621 -830.418015034311 -0.072367039360 -829.344892929919 1.073122104392 -830.628057484071 -1.283164554153 -830.553099944058 0.074957540014 -830.644881296066 -0.091781352008 -830.701452205088 -0.056570909022 -830.703984081546 -0.002531876458 -830.704460415054 -0.000476333508 -830.704493063885 -0.000032648832 -830.704497815482 -0.000004751597 -830.704531960044 -0.000034144563 -830.704531201384 0.000000758660 -830.704532249387 -0.000001048003 -830.704532242887 0.000000006500 -830.704532276864 -0.000000033978 -830.704532278688 -0.000000001824 -830.704532278732 -0.000000000044 -830.704532278751 -0.000000000019 -830.704532278772 -0.000000000022 -830.704532279 21 8.270868389571e+02 -4.259447444821e+03 1.441716859626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121608. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 6.47D+02 1.70D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 2.80D+02 4.50D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 1.32D+00 1.16D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 1.82D-03 3.71D-03. 67 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 5.12D-07 7.08D-05. 16 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 4.38D-11 6.20D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.03D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.640 -20.748 144.753 -13.599 -1.229 89.283 445.277 -90.093 318.086 -55.142 0.592 169.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1436S Thu Feb 8 03:27:59 2018 -18.82118 -18.77929 -18.77521 -14.09931 -14.05665 -14.04238 -14.03415 -10.04871 -10.04445 -10.02927 -9.99846 -9.99710 -9.98780 -9.98025 -9.96612 -9.94910 -9.90181 -1.02545 -0.99596 -0.95699 -0.94799 -0.91747 -0.90106 -0.84173 -0.75795 -0.71851 -0.70048 -0.66573 -0.65038 -0.61104 -0.58951 -0.56006 -0.54140 -0.52343 -0.50900 -0.47241 -0.46449 -0.45487 -0.44323 -0.43518 -0.41822 -0.40901 -0.40327 -0.39351 -0.38787 -0.37645 -0.37517 -0.36442 -0.35913 -0.35054 -0.33107 -0.32651 -0.31508 -0.29478 -0.28782 -0.27301 -0.26963 -0.25138 -0.24323 -0.23340 -0.22449 -0.14002 -0.09701 -0.07999 -0.06420 -0.01234 0.04548 0.06016 0.06934 0.07980 0.08243 0.10138 0.10306 0.11531 0.12380 0.13258 0.14536 0.14930 0.15488 0.15640 0.16093 0.16341 0.18031 0.18222 0.18632 0.18903 0.19586 0.20491 0.22910 0.23539 0.24000 0.24484 0.24795 0.25369 0.25752 0.26523 0.26572 0.27010 0.27532 0.28884 0.29514 0.29841 0.30966 0.31284 0.31536 0.33155 0.33592 0.36038 0.37215 0.37729 0.38352 0.38999 0.39768 0.41777 0.42158 0.43973 0.45251 0.45638 0.47526 0.48116 0.49413 0.50288 0.51786 0.53932 0.55586 0.56805 0.58905 0.60475 0.62243 0.62998 0.63803 0.64812 0.68904 0.69969 0.70541 0.72008 0.75635 0.76630 0.77170 0.79753 0.82137 0.82928 0.84566 0.85749 0.86497 0.87535 0.90298 0.92664 0.93358 0.94584 0.96058 0.98942 1.00622 1.03888 1.04955 1.05931 1.06134 1.07244 1.08510 1.12640 1.13887 1.16893 1.19042 1.23493 1.25126 1.26789 1.36205 1.40281 1.43866 1.49474 1.63424 1.68254 1.70829 22.28888 22.35687 22.43915 22.47655 22.51527 22.53212 22.55060 22.58624 22.61233 22.64006 31.44838 31.46907 31.49975 31.52112 41.48949 41.50608 41.53151 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 25 26 27 O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.242882 -0.207957 -0.205656 -0.158693 0.072358 -0.038125 0.007623 0.174776 0.068345 0.137023 -0.087740 -0.613038 0.179647 -0.338767 -0.208550 -0.353062 -0.670425 0.259100 0.260399 0.273742 0.279190 0.233231 0.238355 0.258705 0.213984 0.236668 0.231749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N N N C C C C C C C C C C -0.242882 -0.207957 -0.205656 -0.158693 0.072358 -0.038125 0.007623 0.174776 0.068345 0.137023 -0.087740 0.180203 0.179647 -0.059577 0.263036 -0.094358 0.011976 0.00000 -1.67244465e-02 3.63965854e-01 -9.01772581e-01 2.23640074e+02 -2.07482916e+01 1.44752762e+02 -1.35994975e+01 -1.22851990e+00 8.92834925e+01 -13.9574 -4.4007 -0.0005 -0.0004 0.0005 4.7072 10.9214 41.6740 46.6838 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 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|A|A|A|A|A|A|A|A|A -7.6667 41.5832 46.5598 76.8333 90.6163 99.0780 119.9930 155.7294 182.3116 238.9625 252.4475 257.4175 275.1754 295.8925 340.9044 364.4768 366.7835 442.5823 489.1235 500.1531 525.9930 550.7679 590.4178 617.6778 667.2061 731.9250 747.8364 758.3864 794.7205 797.8484 818.6144 852.2040 884.4332 914.2081 959.9336 960.3042 1014.9238 1065.0922 1098.5033 1113.7176 1122.9464 1125.8011 1132.4449 1179.8274 1214.5292 1248.9747 1255.7544 1275.2182 1299.5740 1344.9625 1356.2302 1383.0179 1400.4508 1406.8508 1443.6970 1462.5878 1470.7906 1471.9285 1473.4800 1484.5825 1498.7111 1532.9963 1540.7058 1600.7601 1634.5569 2997.9374 3016.5575 3021.1839 3077.4695 3094.9377 3111.8946 3117.5959 3145.2161 3157.9655 3174.4950 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