Gaussian 09 GINC-KIMIK2064 CBGUSER 000289679 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.1652999999999 0 1 AuxInfo=1/0/N:12,11,10,9,15,16,17,18,14,13,7,6,8,5,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:28ON2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s1;s2s6;s1s2s3;s6;s7;s9;s10s11;;s4s13;s13;s13;s5s15;s5s16;s9;s10;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12333.inp" -scrdir="/scratch/" chk=000289679.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289679 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 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 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 R29 R30 1 1 2 2 3 3 3 4 5 5 6 6 7 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 18 6 8 7 8 4 8 23 14 17 18 7 9 10 11 19 12 20 12 21 22 14 15 16 24 17 25 18 26 27 28 1.401 1.4484 1.4228 1.325 1.3634 1.3954 1.028 1.3069 1.3587 1.3584 1.4328 1.3865 1.3954 1.3996 1.0857 1.3979 1.0889 1.4074 1.0905 1.0905 1.4778 1.4062 1.4034 1.0999 1.4029 1.0863 1.4036 1.0926 1.0965 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 8 3 17 1 1 7 2 2 6 1 1 2 6 6 11 7 7 12 9 9 12 10 10 11 14 14 15 4 4 13 13 13 17 13 13 18 5 5 15 5 5 16 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 8 8 23 23 14 18 7 9 9 6 10 10 2 3 3 11 19 19 12 20 20 12 21 21 11 22 22 15 16 16 13 24 24 17 25 25 18 26 26 15 27 27 16 28 28 102.954 105.1269 117.7935 124.6988 117.5077 118.9036 117.8509 108.569 127.8007 123.6303 108.7046 131.7285 119.5669 114.6454 109.3472 136.0074 115.5538 122.0306 122.4155 117.2456 120.6823 122.0721 121.9188 119.0334 119.0478 122.0846 119.0697 118.8457 118.7168 122.4355 118.8477 118.3924 126.2806 115.327 118.6632 121.253 120.0839 118.7433 120.6349 120.6218 122.9653 115.9536 121.0811 122.9296 116.0266 121.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 8 8 6 6 8 8 7 7 8 23 4 4 23 23 3 3 18 18 17 17 1 1 9 9 1 1 7 7 2 2 6 6 6 6 19 19 7 7 20 20 9 9 21 21 15 15 16 16 14 14 16 16 14 14 15 15 13 13 25 25 13 13 26 26 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 6 6 8 8 7 7 8 8 4 4 8 8 8 8 14 14 17 17 18 18 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 9 2 3 6 10 1 3 14 14 1 2 1 2 13 24 15 27 16 28 2 10 2 10 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 4 24 4 24 17 25 17 25 18 26 18 26 5 27 5 27 5 28 5 28 -0.0005 179.9995 0.0001 -179.9965 -0.0006 179.9998 0.0003 179.9957 179.9916 0.0145 -179.9819 0.0226 -0.0031 -179.9986 -179.9987 -0.0055 -0.0002 -180.0 0.0003 180.0 0.0007 -179.9997 -179.9993 0.0003 179.9996 -0.0002 -0.0003 179.9998 179.9994 -0.0005 -0.0001 180.0 0.0002 -179.9999 180.0 0.0 -0.0001 -180.0 179.9999 0.0 0.0 179.9999 -179.9999 0.0 179.9967 0.0027 -0.0034 -179.9974 -180.0 0.0 0.0001 -179.9999 -180.0 -0.0001 -0.0001 179.9998 0.0 179.9998 -179.9999 -0.0002 -0.0001 -179.9998 180.0 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6779 LenP2D= 22279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.74D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01060 0.01618 0.01719 0.01725 0.01753 0.01757 0.01763 0.01779 0.01875 0.01928 0.02024 0.02032 0.02032 0.02043 0.02047 0.02065 0.02066 0.02066 0.02098 0.02114 0.02134 0.02161 0.02188 0.02192 0.02923 0.12920 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16028 0.16093 0.18745 0.22000 0.22006 0.22054 0.22614 0.22835 0.22994 0.24155 0.24729 0.25000 0.25001 0.25393 0.30409 0.32297 0.33753 0.34007 0.34073 0.34519 0.34755 0.34765 0.34960 0.35265 0.35334 0.36243 0.36854 0.40284 0.41196 0.42411 0.42591 0.42992 0.43116 0.43388 0.44868 0.45252 0.45664 0.46508 0.46812 0.49301 0.51275 0.52535 0.55284 0.56885 0.70206 RFO step: Lambda=-6.66890310D-06. 1 2 3 0.00134280 0.00000149 0.00000000 0.00000052 0.00000012 0.00000012 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 R29 R30 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 D57 D58 D59 D60 D61 D62 D63 D64 2.68848 2.72387 2.69612 2.49075 2.59392 2.60596 1.94826 2.49334 2.58285 2.59277 2.69252 2.63947 2.66233 2.68070 2.06601 2.67478 2.06635 2.68768 2.06930 2.06959 2.76971 2.68653 2.69195 2.09563 2.66804 2.07221 2.66085 2.06677 2.07100 2.07058 1.78659 1.81588 2.10841 2.13817 2.03660 2.05224 2.03512 1.87932 2.23797 2.16590 1.91753 2.27643 2.08923 2.02545 1.95309 2.30464 2.01818 2.13593 2.12907 2.04885 2.10758 2.12675 2.12040 2.07794 2.08484 2.12381 2.08112 2.07825 2.09437 2.13555 2.05326 2.10193 2.13635 2.04491 2.08073 2.10827 2.09419 2.07484 2.09073 2.11762 2.15832 2.01993 2.10494 2.16410 2.01555 2.10354 0.00000 3.14159 -0.00001 -3.14159 -0.00001 3.14159 0.00001 -3.14159 -3.14158 0.00001 -3.14154 0.00006 0.00005 -3.14153 3.14156 0.00001 0.00000 3.14159 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14158 -0.00003 0.00001 3.14156 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00028 -0.00107 -0.00009 0.00077 -0.00017 0.00034 -0.00015 -0.00026 -0.00028 -0.00002 0.00011 -0.00016 0.00008 -0.00005 -0.00015 -0.00016 -0.00007 -0.00019 -0.00004 -0.00003 0.00033 -0.00017 -0.00018 -0.00014 0.00002 -0.00014 -0.00009 0.00000 0.00003 0.00000 0.00014 -0.00041 -0.00046 0.00029 0.00017 -0.00032 0.00012 -0.00022 -0.00006 0.00029 0.00020 0.00014 -0.00034 0.00028 -0.00012 -0.00017 -0.00013 0.00007 0.00006 0.00009 -0.00007 -0.00002 0.00000 0.00004 -0.00005 0.00010 -0.00001 -0.00009 -0.00007 0.00005 0.00002 -0.00022 0.00025 -0.00003 0.00000 0.00003 -0.00004 0.00004 0.00001 -0.00005 -0.00007 0.00000 0.00008 -0.00012 -0.00003 0.00015 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 -0.00049 0.00011 0.00027 0.00023 0.00002 0.00002 0.00037 0.00000 0.00014 -0.00022 -0.00016 -0.00010 -0.00013 -0.00007 -0.00012 -0.00006 -0.00011 -0.00004 -0.00004 -0.00038 -0.00010 0.00009 -0.00001 -0.00014 -0.00007 -0.00025 -0.00001 0.00001 0.00002 0.00002 -0.00014 0.00027 -0.00051 0.00024 0.00010 -0.00014 -0.00015 -0.00007 0.00021 0.00014 -0.00005 -0.00009 0.00013 0.00027 -0.00039 -0.00014 0.00019 -0.00005 -0.00005 0.00000 0.00005 0.00001 -0.00008 0.00007 0.00006 -0.00002 -0.00004 0.00015 -0.00001 -0.00014 0.00027 -0.00046 0.00020 0.00010 -0.00006 -0.00004 0.00009 -0.00012 0.00003 0.00006 -0.00002 -0.00004 0.00004 -0.00009 0.00005 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 0.00000 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 0.00000 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 0.00000 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 0.00104 -0.00324 -0.00010 0.00142 -0.00024 0.00064 -0.00033 -0.00023 -0.00048 0.00013 0.00016 -0.00032 0.00025 -0.00005 -0.00042 -0.00031 -0.00019 -0.00042 -0.00009 -0.00007 0.00067 -0.00035 -0.00021 -0.00037 0.00006 -0.00036 -0.00029 0.00000 0.00009 0.00001 0.00035 -0.00166 -0.00191 0.00113 0.00078 -0.00161 0.00040 -0.00111 -0.00030 0.00141 0.00105 0.00036 -0.00141 0.00137 -0.00021 -0.00117 -0.00068 0.00043 0.00025 0.00040 -0.00038 -0.00001 -0.00008 0.00029 -0.00021 0.00036 0.00007 -0.00043 -0.00012 0.00017 -0.00005 -0.00084 0.00097 -0.00013 0.00008 0.00018 -0.00026 0.00026 -0.00001 -0.00024 -0.00024 -0.00012 0.00036 -0.00045 -0.00036 0.00081 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00005 0.00005 -0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00161 -0.00373 0.00001 0.00169 -0.00001 0.00065 -0.00031 0.00015 -0.00047 0.00027 -0.00006 -0.00048 0.00015 -0.00018 -0.00049 -0.00043 -0.00024 -0.00053 -0.00013 -0.00011 0.00030 -0.00045 -0.00012 -0.00038 -0.00008 -0.00043 -0.00054 -0.00001 0.00010 0.00002 0.00037 -0.00180 -0.00164 0.00062 0.00102 -0.00151 0.00026 -0.00126 -0.00037 0.00163 0.00119 0.00031 -0.00150 0.00150 0.00006 -0.00156 -0.00082 0.00062 0.00020 0.00035 -0.00039 0.00003 -0.00007 0.00021 -0.00014 0.00042 0.00005 -0.00047 0.00003 0.00016 -0.00019 -0.00058 0.00051 0.00007 0.00018 0.00012 -0.00030 0.00034 -0.00013 -0.00021 -0.00019 -0.00014 0.00032 -0.00041 -0.00045 0.00086 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00004 0.00005 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.69008 2.72014 2.69613 2.49244 2.59391 2.60662 1.94795 2.49348 2.58238 2.59303 2.69246 2.63899 2.66248 2.68052 2.06552 2.67434 2.06611 2.68715 2.06917 2.06948 2.77001 2.68608 2.69183 2.09525 2.66795 2.07178 2.66031 2.06676 2.07110 2.07060 1.78697 1.81408 2.10678 2.13879 2.03762 2.05073 2.03538 1.87806 2.23760 2.16752 1.91872 2.27674 2.08773 2.02695 1.95316 2.30307 2.01736 2.13656 2.12927 2.04921 2.10719 2.12678 2.12033 2.07815 2.08471 2.12423 2.08117 2.07778 2.09440 2.13571 2.05307 2.10135 2.13686 2.04498 2.08091 2.10839 2.09389 2.07518 2.09060 2.11741 2.15814 2.01979 2.10526 2.16369 2.01510 2.10440 0.00000 3.14159 0.00001 -3.14159 0.00000 -3.14159 -0.00001 3.14159 -3.14159 0.00000 -3.14156 0.00003 0.00004 -3.14156 -3.14155 -0.00001 0.00000 -3.14159 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14156 0.00002 -0.00003 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001066 0.000165 0.004103 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.163615e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 5 5 6 6 7 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 18 6 8 7 8 4 8 23 14 17 18 7 9 10 11 19 12 20 12 21 22 14 15 16 24 17 25 18 26 27 28 1.4227 1.4414 1.4267 1.318 1.3726 1.379 1.031 1.3194 1.3668 1.372 1.4248 1.3967 1.4088 1.4186 1.0933 1.4154 1.0935 1.4223 1.095 1.0952 1.4657 1.4217 1.4245 1.109 1.4119 1.0966 1.4081 1.0937 1.0959 1.0957 -DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 7 4 4 8 3 17 1 1 7 2 2 6 1 1 2 6 6 11 7 7 12 9 9 12 10 10 11 14 14 15 4 4 13 13 13 17 13 13 18 5 5 15 5 5 16 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 8 8 23 23 14 18 7 9 9 6 10 10 2 3 3 11 19 19 12 20 20 12 21 21 11 22 22 15 16 16 13 24 24 17 25 25 18 26 26 15 27 27 16 28 28 102.3644 104.0421 120.8033 122.5081 116.6886 117.5848 116.6038 107.6771 128.2261 124.0968 109.8664 130.4296 119.704 116.05 111.9041 132.0459 115.633 122.38 121.987 117.3907 120.7555 121.8538 121.4901 119.0572 119.4527 121.6854 119.2397 119.0749 119.9987 122.3582 117.6432 120.4315 122.4036 117.1648 119.2169 120.795 119.9881 118.8795 119.7899 121.3306 123.6629 115.7332 120.6039 123.9937 115.4825 120.5238 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 6 6 8 8 7 7 8 23 4 4 23 23 3 3 18 18 17 17 1 1 9 9 1 1 7 7 2 2 6 6 6 6 19 19 7 7 20 20 9 9 21 21 15 15 16 16 14 14 16 16 14 14 15 15 13 13 25 25 13 13 26 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 6 6 8 8 7 7 8 8 4 4 8 8 8 8 14 14 17 17 18 18 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 9 2 3 6 10 1 3 14 14 1 2 1 2 13 24 15 27 16 28 2 10 2 10 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 4 24 4 24 17 25 17 25 18 26 18 26 5 27 5 27 5 28 5 -0.0001 179.9999 -0.0004 -179.9998 -0.0008 -180.0003 0.0007 180.0 -179.9991 0.0007 -179.9973 0.0034 0.0029 -179.9964 -180.0021 0.0005 0.0001 -180.0 -0.0001 -180.0001 0.0005 180.0001 -179.9995 0.0001 -180.0001 0.0 -0.0001 180.0 179.9995 -0.0005 0.0 180.0 0.0 -179.9999 179.9999 0.0 0.0 180.0 -180.0001 0.0 0.0 -180.0 180.0 0.0 180.0008 -0.0017 0.0007 -180.0018 180.0001 0.0 0.0001 180.0001 -180.0 0.0001 -0.0001 180.0 -0.0002 180.0 -180.0001 0.0001 0.0001 180.0 -180.0 -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|-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 0 228.1652999999999 AuxInfo=1/0/N:12,11,10,9,15,16,17,18,14,13,7,6,8,5,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:28ON2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s1;s2s6;s1s2s3;s6;s7;s9;s10s11;;s4s13;s13;s13;s5s15;s5s16;s9;s10;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335317 0.000000 2.320304 2.522428 0.000000 3.594894 2.997949 1.363385 0.000000 8.662602 7.543278 6.403256 5.070318 0.000000 1.400971 2.320517 3.484486 4.590751 9.557852 0.000000 2.300913 1.422771 3.574697 4.326376 8.965377 1.432833 0.000000 1.448358 1.324954 1.395353 2.362193 7.354552 2.229392 2.182578 0.000000 2.503267 3.649674 4.773592 5.945372 10.939339 1.386528 2.485161 3.594220 0.000000 3.612826 2.571829 4.938713 5.569289 9.922001 2.444033 1.395401 3.558080 2.889889 0.000000 3.705619 4.181370 5.831244 6.868099 11.704466 2.356996 2.784669 4.520367 1.399578 2.454546 0.000000 4.126046 3.769024 5.896155 6.711100 11.252610 2.742367 2.384768 4.504754 2.454081 1.397858 1.407404 0.000000 5.958516 5.227230 3.652331 2.393485 2.818324 6.983028 6.622264 4.753699 8.338598 7.766673 9.242309 8.994644 0.000000 4.617753 4.302258 2.299871 1.306945 4.295612 5.753782 5.609580 3.557690 7.067866 6.872101 8.075965 7.991543 1.477796 0.000000 7.098898 6.586675 4.781389 3.657685 2.426698 8.219275 7.962362 6.003570 9.545334 9.142237 10.521335 10.343803 1.406191 2.481571 0.000000 6.371172 5.118501 4.215352 2.852173 2.426541 7.176488 6.539968 5.005240 8.562305 7.506160 9.286545 8.828685 1.403385 2.525482 2.418916 0.000000 8.353714 7.594516 6.036139 4.809019 1.358736 9.399194 9.004505 7.169903 10.752809 10.096107 11.653087 11.361677 2.416226 3.763705 1.402937 2.756234 0.000000 7.769465 6.414953 5.616376 4.253000 1.358369 8.538777 7.825948 6.390839 9.925265 8.702683 10.596084 10.057482 2.415371 3.792415 2.756814 1.403587 2.327191 0.000000 2.827202 4.484917 5.140660 6.418844 11.480538 2.167500 3.472997 4.156813 1.085716 3.975583 2.183281 3.447663 8.785429 7.428769 9.905168 9.158952 11.176799 10.547450 0.000000 4.465013 2.900745 5.414537 5.805631 9.734486 3.439394 2.164136 4.109458 3.978775 1.088886 3.448465 2.180852 7.820845 7.107370 9.222480 7.366410 10.053977 8.453953 5.064465 0.000000 4.629959 5.271040 6.836584 7.918496 12.787474 3.353279 3.874667 5.560507 2.151611 3.427653 1.090498 2.158786 10.301327 9.104789 11.563475 10.371869 12.715226 11.685242 2.511094 4.332268 0.000000 5.216110 4.696382 6.934559 7.680629 12.058267 3.832448 3.376313 5.539370 3.426479 2.150471 2.156599 1.090509 9.911703 8.974883 11.281196 9.648200 12.246523 10.821661 4.331858 2.506075 2.463003 0.000000 2.393578 3.365663 1.027981 2.123969 6.884556 3.754141 4.191826 2.080567 4.883043 5.586489 6.093880 6.379765 4.068059 2.597534 4.980017 4.884742 6.327649 6.256495 5.031394 6.189130 7.021211 7.453595 0.000000 4.805452 4.990725 2.634706 2.149214 4.849949 6.083352 6.182245 4.021611 7.308182 7.515734 8.439748 8.526356 2.187304 1.099893 2.634829 3.470143 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4.722374 6.935285 7.687374 12.225255 3.861038 3.408981 5.557543 3.458405 2.171921 2.176257 1.095178 9.977145 8.989553 11.353123 9.778573 12.356711 10.988918 4.369268 2.527609 2.492894 0.000000 2.415919 3.321788 1.030977 2.113796 6.883773 3.787103 4.170023 2.059544 4.945288 5.575746 6.158823 6.414673 4.018863 2.555349 4.930281 4.887242 6.292087 6.254690 5.124437 6.156881 7.098996 7.488044 0.000000 4.714163 4.895722 2.564668 2.130451 4.923714 6.009731 6.084882 3.942408 7.249568 7.424789 8.391321 8.463590 2.205015 1.108958 2.693885 3.503248 4.100688 4.644066 7.473564 7.771394 9.376100 9.492059 2.349593 0.000000 7.155706 7.018779 4.915337 4.049315 3.426696 8.409220 8.327218 6.258345 9.684599 9.592816 10.779929 10.737280 2.195403 2.735520 1.096566 3.442049 2.177950 3.860048 9.934115 9.779166 11.789057 11.723627 4.810603 2.461034 0.000000 5.936848 4.398932 3.914352 2.599352 3.438160 6.597347 5.806454 4.520753 7.989815 6.665574 8.612686 8.040294 2.184832 2.767450 3.432391 1.093689 3.865300 2.186389 8.684087 6.437166 9.707456 8.807631 4.710682 3.861338 4.359331 0.000000 9.310943 8.710860 6.983311 5.839056 2.090424 10.441486 10.110659 8.217465 11.785318 11.237322 12.752322 12.505517 3.444646 4.680671 2.184006 3.867340 1.095926 3.307394 12.159078 11.215589 13.806773 13.408323 7.098600 4.807512 2.517896 4.960456 0.000000 8.461527 6.882494 6.357942 4.994279 2.092035 9.120863 8.263157 7.052272 10.509632 8.993526 11.073699 10.397759 3.440574 4.704964 3.859421 2.179537 3.304373 1.095702 11.217081 8.605184 12.167979 11.076171 7.043751 5.627127 4.954632 2.533274 4.174661 0.000000 1.7574968 0.1351921 0.1255355 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 6748 LenP2D= 22181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.39D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -794.252106933901 -794.143168463329 0.108938470571 -794.463446903274 -0.320278439945 -794.488662259825 -0.025215356550 -794.519830716461 -0.031168456636 -794.523608739770 -0.003778023309 -794.523839842255 -0.000231102485 -794.523858578625 -0.000018736370 -794.523868387859 -0.000009809233 -794.523799943156 0.000068444702 -794.523799893005 0.000000050152 -794.523800182512 -0.000000289507 -794.523800244148 -0.000000061636 -794.523800258065 -0.000000013917 -794.523800258505 -0.000000000440 -794.523800258550 -0.000000000045 -794.523800258571 -0.000000000021 -794.523800259 17 7.912215005248e+02 -4.066274758941e+03 1.372530823032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10052872e+00 -1.64174424e+00 -1.38829820e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006832401 -0.003042739 0.000001405 -0.013787238 -0.003930094 0.000001265 0.013776465 0.019088479 -0.000009226 0.002173335 -0.000772474 0.000007234 -0.013291486 0.004545632 -0.000001107 -0.000124241 0.009334488 0.000001731 -0.008177546 -0.019181800 -0.000002478 0.007368575 -0.009121699 0.000002967 -0.003232953 -0.008846154 -0.000001053 -0.008170413 0.009316586 0.000002175 0.013322523 0.000295911 -0.000001549 0.009978484 0.007153028 -0.000000167 0.015386703 -0.015456902 0.000004110 -0.017027775 0.009055584 -0.000008986 -0.006523521 -0.001272044 -0.000000709 0.003713994 0.015075406 0.000000704 -0.005626384 -0.001479715 -0.000001068 0.003169761 0.003941131 -0.000000354 0.001958683 -0.004724525 -0.000000917 -0.000630689 0.003069021 0.000000498 0.003146959 -0.000641988 -0.000000505 0.002267093 0.002266405 0.000000011 0.000337904 -0.001066741 0.000001955 0.005052279 -0.005153189 0.000003458 0.000072832 -0.006659874 0.000000223 0.001303059 -0.000985969 0.000000028 0.000278563 0.000145237 0.000000156 0.000117433 -0.000951001 0.000000200 0.019181800 0.006545210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.528405895084 -794.528435851110 -0.000029956027 -794.528415162076 0.000020689034 -794.528445252114 -0.000030090038 -794.528446297616 -0.000001045502 -794.528446333180 -0.000000035564 -794.528446347902 -0.000000014722 -794.528446349071 -0.000000001170 -794.528446349129 -0.000000000058 -794.528446349146 -0.000000000017 -794.528446349 10 7.908394931513e+02 -4.052512820113e+03 1.365850482698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845809 -14.098473 -14.069571 -14.012952 -14.002206 -10.040556 -9.975772 -9.963837 -9.950354 -9.945867 -9.941965 -9.939361 -9.926575 -9.926374 -9.919641 -9.919126 -9.918351 -9.916593 -1.046524 -0.972835 -0.868499 -0.866678 -0.823022 -0.782190 -0.746919 -0.698062 -0.692759 -0.680825 -0.636863 -0.591746 -0.583874 -0.572524 -0.554258 -0.551435 -0.513042 -0.496767 -0.467831 -0.463012 -0.456945 -0.443643 -0.429119 -0.424373 -0.407850 -0.403669 -0.392195 -0.388708 -0.374541 -0.371198 -0.361145 -0.337864 -0.326074 -0.325694 -0.320666 -0.308728 -0.285605 -0.262133 -0.246876 -0.243212 -0.242813 -0.227852 -0.205370 -0.199298 -0.106746 -0.055251 -0.053510 -0.039247 -0.022604 0.002786 0.024432 0.037174 0.081313 0.084209 0.087809 0.100477 0.102159 0.113457 0.124422 0.134666 0.140601 0.142006 0.145983 0.147405 0.149428 0.160065 0.182457 0.194431 0.205766 0.215495 0.222709 0.227364 0.240752 0.242688 0.253963 0.255469 0.261681 0.275678 0.279630 0.280677 0.293504 0.297540 0.314173 0.318240 0.324710 0.325782 0.332137 0.339946 0.343725 0.352135 0.353301 0.360580 0.366855 0.370131 0.377437 0.381321 0.382832 0.393314 0.394047 0.403683 0.413695 0.419728 0.421109 0.422629 0.437599 0.438179 0.438572 0.452435 0.476490 0.476712 0.495459 0.516303 0.523788 0.542716 0.564604 0.575213 0.576580 0.589935 0.599084 0.610730 0.619281 0.625801 0.627099 0.636787 0.652164 0.653128 0.667392 0.671322 0.691016 0.725002 0.743470 0.762912 0.777567 0.840271 0.846698 0.861727 0.881722 0.902597 0.908592 0.918046 0.922249 0.955468 0.959256 0.974169 1.008816 1.029644 1.036803 1.059620 1.074215 1.116499 1.124438 1.149542 1.170112 1.188928 1.203106 1.256327 1.289022 1.327492 1.374369 1.443746 1.452020 1.478439 1.518843 1.721499 22.277395 22.291505 22.419690 22.502286 22.516815 22.517266 22.559867 22.604828 22.614609 22.652381 22.665478 22.709624 22.756542 31.402550 31.502411 31.507851 31.528833 41.501610 29.115907 22.045070 22.046656 22.046424 22.046853 15.955512 15.953752 15.953973 15.953419 15.955272 15.955724 15.955621 15.954254 15.955244 15.956721 15.953931 15.955257 15.956609 2.331403 2.102527 2.151438 1.884697 1.910909 1.605017 1.761704 1.661073 1.688314 1.838477 1.758305 1.565824 1.601379 1.720943 1.594037 1.693869 1.540940 1.609491 1.530166 1.439608 1.458268 1.370433 1.440384 1.454407 1.362938 1.412228 1.374573 1.213684 1.542786 1.867661 1.112082 1.447579 1.210268 1.420164 1.656644 1.680836 1.346024 1.856014 1.195040 2.003897 1.365193 1.430168 1.881962 1.610192 1.757292 1.469561 1.577523 1.669683 1.755661 2.075098 1.499451 2.572748 1.892458 1.761450 1.593839 1.891052 1.186355 1.669019 1.190994 1.529694 1.539447 1.533481 1.540110 1.310113 1.806249 1.698422 1.911140 1.208150 1.222580 1.564684 1.266769 1.604538 1.298368 1.464826 1.276916 1.143304 1.239101 1.137653 1.348294 1.295826 1.344816 1.868348 2.225286 1.310541 1.342403 1.828105 1.982336 1.907069 1.805576 1.412117 1.834105 2.150388 1.905728 1.468058 1.994027 1.496123 2.121881 1.499421 1.817720 2.220525 1.480469 2.506059 2.143387 2.368580 2.518630 1.511224 2.391844 2.351591 2.280599 1.533409 2.202486 2.612676 2.533431 1.921400 2.179926 2.337463 2.039824 2.406986 2.287617 2.459727 2.627103 2.488308 2.067581 2.331292 2.015041 2.667202 2.219136 2.018250 2.972715 2.488070 2.657787 2.392306 2.755048 2.645318 2.608313 2.629566 2.558346 2.839337 2.763205 2.792593 2.756455 2.829320 2.850146 2.871007 2.862700 3.011855 2.730284 2.843413 2.724207 2.689635 2.580583 2.933553 2.616532 2.652786 2.828339 2.790456 3.068105 3.088174 3.352552 3.598547 3.403484 3.573340 3.850166 5.451244 57.409038 57.412440 57.401261 57.406259 57.406166 57.406928 57.406219 57.396585 57.393740 57.396288 57.397971 57.381996 57.382215 80.093592 80.060171 80.055949 80.068131 105.842240 7.908394931513D+02 PT793.900S 2018-04-13T06:17:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.292215 -0.042827 -0.361447 0.058640 -0.000547 0.252026 0.057376 0.154173 -0.364051 -0.318337 -0.208722 -0.217806 0.456989 -0.386510 -0.328227 -0.302246 -0.332230 -0.336431 0.256488 0.258668 0.233967 0.233213 0.317870 0.221172 0.227772 0.278995 0.240983 0.243265 0.00000 -10.04056 -9.97577 -9.96384 -9.95035 -9.94587 -9.94196 -9.93936 -9.92657 -9.92637 -9.91964 -9.91913 -9.91835 -9.91659 -1.04652 -0.97284 -0.86850 -0.86668 -0.82302 -0.78219 -0.74692 -0.69806 -0.69276 -0.68082 -0.63686 -0.59175 -0.58387 -0.57252 -0.55426 -0.55144 -0.51304 -0.49677 -0.46783 -0.46301 -0.45695 -0.44364 -0.42912 -0.42437 -0.40785 -0.40367 -0.39219 -0.38871 -0.37454 -0.37120 -0.36115 -0.33786 -0.32607 -0.32569 -0.32067 -0.30873 -0.28561 -0.26213 -0.24688 -0.24321 -0.24281 -0.22785 -0.20537 -0.19930 -0.10675 -0.05525 -0.05351 -0.03925 -0.02260 0.00279 0.02443 0.03717 0.08131 0.08421 0.08781 0.10048 0.10216 0.11346 0.12442 0.13467 0.14060 0.14201 0.14598 0.14741 0.14943 0.16007 0.18246 0.19443 0.20577 0.21549 0.22271 0.22736 0.24075 0.24269 0.25396 0.25547 0.26168 0.27568 0.27963 0.28068 0.29350 0.29754 0.31417 0.31824 0.32471 0.32578 0.33214 0.33995 0.34372 0.35214 0.35330 0.36058 0.36685 0.37013 0.37744 0.38132 0.38283 0.39331 0.39405 0.40368 0.41370 0.41973 0.42111 0.42263 0.43760 0.43818 0.43857 0.45243 0.47649 0.47671 0.49546 0.51630 0.52379 0.54272 0.56460 0.57521 0.57658 0.58993 0.59908 0.61073 0.61928 0.62580 0.62710 0.63679 0.65216 0.65313 0.66739 0.67132 0.69102 0.72500 0.74347 0.76291 0.77757 0.84027 0.84670 0.86173 0.88172 0.90260 0.90859 0.91805 0.92225 0.95547 0.95926 0.97417 1.00882 1.02964 1.03680 1.05962 1.07421 1.11650 1.12444 1.14954 1.17011 1.18893 1.20311 1.25633 1.28902 1.32749 1.37437 1.44375 1.45202 1.47844 1.51884 1.72150 22.27739 22.29151 22.41969 22.50229 22.51682 22.51727 22.55987 22.60483 22.61461 22.65238 22.66548 22.70962 22.75654 31.40255 31.50241 31.50785 31.52883 41.50161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13242 0.85923 0.95712 0.90314 0.97797 1.16921 1.26146 0.19813 0.36090 0.47351 1.15979 0.83027 0.88942 0.76245 0.96603 1.03387 0.91537 0.06804 0.12829 0.29407 1.15908 0.83119 0.82927 0.70688 0.92869 0.97773 1.21153 0.09174 0.16143 0.45050 1.15990 0.83010 0.90364 0.77202 0.86332 1.14004 0.86062 -0.06116 0.22406 0.26008 1.15983 0.83029 0.89638 0.74631 1.11258 0.97914 0.81134 0.20455 -0.01663 0.28614 1.17439 0.81391 0.77137 0.31914 0.85216 0.84651 0.85754 -0.12822 0.02070 0.21057 1.17435 0.81399 0.76554 0.38161 0.84457 0.92817 0.82649 -0.04122 0.01507 0.23305 1.17441 0.81416 0.79172 0.21812 0.80497 0.84676 0.86575 0.00948 0.14599 0.18168 1.17434 0.81416 0.74871 0.54674 0.89464 0.94997 0.78680 0.04312 0.14967 0.24532 1.17438 0.81411 0.75256 0.54505 0.90972 0.94111 0.76507 0.01634 0.16428 0.23423 1.17442 0.81419 0.75501 0.52360 0.93428 0.90200 0.76388 0.13901 -0.04573 0.25138 1.17441 0.81419 0.75490 0.52420 0.91926 0.92136 0.76210 0.05258 0.04409 0.25116 1.17440 0.81403 0.76534 0.37597 0.90985 0.92566 0.75954 -0.15125 -0.24366 0.20888 1.17434 0.81415 0.76426 0.51905 0.88294 0.92434 0.80038 0.03573 0.21863 0.23959 1.17437 0.81406 0.75203 0.55185 0.91627 0.93820 0.76299 -0.01988 0.17787 0.25658 1.17437 0.81403 0.75412 0.56142 0.95325 0.91481 0.74787 0.11922 0.03879 0.22330 1.17444 0.81419 0.76931 0.49155 0.95750 0.87475 0.74729 0.16832 0.10654 0.22215 1.17444 0.81416 0.76846 0.49965 0.87875 0.95491 0.74399 0.11815 0.14922 0.22779 0.51122 0.23678 0.51168 0.23254 0.51495 0.25328 0.51512 0.25430 0.48637 0.20071 0.51244 0.27684 0.51325 0.26296 0.50898 0.21480 0.51618 0.24283 0.51589 0.24100 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 28 O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.293096 -0.047610 -0.348040 0.047387 -0.009932 0.261943 0.058378 0.146969 -0.353467 -0.316854 -0.212047 -0.218264 0.461230 -0.373413 -0.324346 -0.301175 -0.326021 -0.329515 0.251997 0.255778 0.231772 0.230589 0.312918 0.210713 0.223793 0.276221 0.240987 0.243106 0.00000 1.09992289e+00 -1.59153461e+00 -2.30786303e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7957 -4.0453 -0.0001 4.9174 -107.5280 -90.1523 -109.1034 13.0788 0.0004 -0.0002 -5.2668 12.1090 -6.8421 13.0788 0.0004 -0.0002 268.4466 0.6227 -0.0263 -0.1553 -69.5058 -0.0108 -2.9889 -1.1092 -0.0067 0.0030 -10350.7967 -755.5685 -114.6329 556.8133 0.0405 16.4814 -0.0085 0.0112 -0.0131 -1650.3898 -1843.7176 -178.6456 -0.0048 0.0059 -14.7779 0 -794.5284463 9.372E-9 3.438E-4 -3.9157445,9.002712,-5.0869675,9.7237969,0.0003106,-0.0001337 C01 [X(C13H10N4O1)] 1.0999229 -1.5915346 -0.0000231 @ -0.001158882 0.000556930 -0.000000108 -0.000038910 0.001010485 -0.000001231 -0.000630747 -0.000767439 -0.000000710 -0.000022573 0.000398629 0.000000399 0.000148927 -0.000335359 -0.000000265 0.000906368 0.000258796 -0.000000166 -0.000725275 -0.000096889 0.000000635 0.001198449 -0.001114626 0.000000831 -0.000084636 -0.000305946 -0.000000076 0.000394184 -0.000070407 0.000000070 -0.000066044 0.000147345 0.000000039 -0.000151497 -0.000116045 -0.000000016 -0.000387838 0.000383536 -0.000001235 0.000740857 -0.000545323 0.000002938 0.000261905 -0.000038913 -0.000000246 -0.000135939 -0.000280674 -0.000000319 -0.000101523 0.000206713 0.000000445 0.000167379 0.000146052 0.000000158 -0.000042382 0.000145948 0.000000025 -0.000006151 -0.000073441 0.000000012 -0.000025180 0.000048458 0.000000000 0.000006553 -0.000048195 -0.000000040 0.000060196 0.000154477 -0.000000267 -0.000125970 0.000150838 -0.000000876 -0.000035028 0.000139840 -0.000000055 -0.000019003 0.000024989 0.000000066 -0.000045045 0.000021113 -0.000000037 -0.000082193 -0.000000893 0.000000031 228.1652999999999 AuxInfo=1/0/N:12,11,10,9,15,16,17,18,14,13,7,6,8,5,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:28ON2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s1;s2s6;s1s2s3;s6;s7;s9;s10s11;;s4s13;s13;s13;s5s15;s5s16;s9;s10;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000289679 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:12,11,10,9,15,16,17,18,14,13,7,6,8,5,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:28ON2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s1;s2s6;s1s2s3;s6;s7;s9;s10s11;;s4s13;s13;s13;s5s15;s5s16;s9;s10;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12761.inp" -scrdir="/scratch/" chk=000289679-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 000289679 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 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 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| 0.001197 0.000344 0.017451 0.006395 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.042543e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.2944011003 200 472 200 62 62 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 28 28 28 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 0 228.1652999999999 AuxInfo=1/0/N:12,11,10,9,15,16,17,18,14,13,7,6,8,5,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:28ON2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s1;s2s6;s1s2s3;s6;s7;s9;s10s11;;s4s13;s13;s13;s5s15;s5s16;s9;s10;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341703 0.000000 2.337181 2.464454 0.000000 3.632449 2.971418 1.372642 0.000000 8.773068 7.681977 6.469553 5.140954 0.000000 1.422680 2.333942 3.497739 4.624162 9.699788 0.000000 2.298952 1.426726 3.534949 4.313024 9.108601 1.424821 0.000000 1.441412 1.318047 1.379017 2.392594 7.489573 2.231568 2.164565 0.000000 2.536545 3.673246 4.808303 5.994675 11.090519 1.396748 2.492450 3.607389 0.000000 3.630435 2.574383 4.901863 5.545754 10.068729 2.450370 1.408842 3.550230 2.906711 0.000000 3.754985 4.216179 5.864593 6.913529 11.875722 2.382758 2.810917 4.545633 1.418563 2.478113 0.000000 4.169460 3.794791 5.900078 6.725353 11.419305 2.766113 2.413109 4.521333 2.478485 1.415431 1.422257 0.000000 5.997274 5.269031 3.664448 2.418271 2.865272 7.042047 6.666024 4.810586 8.408327 7.809116 9.323744 9.062788 0.000000 4.632999 4.283858 2.302671 1.319416 4.330696 5.777911 5.598561 3.574340 7.107959 6.857535 8.119426 8.010975 1.465666 0.000000 7.127487 6.632861 4.802636 3.701906 2.449646 8.273330 8.007566 6.057382 9.608432 9.191249 10.600925 10.415940 1.421652 2.500571 0.000000 6.482877 5.233997 4.269427 2.897125 2.454664 7.308339 6.659753 5.132646 8.704427 7.617937 9.438535 8.964778 1.424521 2.532260 2.435071 0.000000 8.409391 7.677702 6.072310 4.861922 1.366785 9.484493 9.088045 7.253468 10.846247 10.184799 11.766259 11.470969 2.444163 3.787341 1.411865 2.771892 0.000000 7.889452 6.557181 5.673001 4.301892 1.372033 8.688099 7.974930 6.530168 10.084845 8.851247 10.772960 10.226448 2.439137 3.801625 2.764293 1.408061 2.330265 0.000000 2.869132 4.517678 5.203984 6.494205 11.634291 2.186720 3.486721 4.182221 1.093286 3.999978 2.202430 3.477214 8.866256 7.490601 9.975296 9.311179 11.273580 10.711468 0.000000 4.479482 2.896965 5.356881 5.755299 9.875156 3.448336 2.180844 4.097616 4.000169 1.093467 3.475733 2.198352 7.849840 7.072047 9.263244 7.460478 10.137369 8.593227 5.093427 0.000000 4.683163 5.310238 6.879841 7.972045 12.962276 3.382156 3.905705 5.590008 2.172621 3.459653 1.095024 2.180243 10.387294 9.155769 11.646467 10.528414 12.831241 11.866320 2.529717 4.369498 0.000000 5.263817 4.722374 6.935284 7.687373 12.225255 3.861038 3.408980 5.557542 3.458405 2.171921 2.176257 1.095177 9.977145 8.989552 11.353123 9.778573 12.356711 10.988918 4.369268 2.527609 2.492894 0.000000 2.415919 3.321788 1.030977 2.113795 6.883774 3.787102 4.170023 2.059544 4.945288 5.575745 6.158823 6.414674 4.018864 2.555350 4.930282 4.887243 6.292088 6.254690 5.124436 6.156881 7.098996 7.488043 0.000000 4.714164 4.895722 2.564668 2.130451 4.923713 6.009731 6.084882 3.942408 7.249568 7.424789 8.391321 8.463590 2.205014 1.108957 2.693885 3.503248 4.100687 4.644065 7.473563 7.771393 9.376100 9.492059 2.349594 0.000000 7.155707 7.018780 4.915337 4.049316 3.426696 8.409220 8.327219 6.258345 9.684599 9.592816 10.779930 10.737281 2.195404 2.735521 1.096566 3.442050 2.177950 3.860048 9.934115 9.779166 11.789057 11.723627 4.810604 2.461034 0.000000 5.936849 4.398932 3.914352 2.599352 3.438160 6.597347 5.806454 4.520753 7.989816 6.665574 8.612687 8.040295 2.184832 2.767450 3.432391 1.093689 3.865300 2.186388 8.684087 6.437167 9.707456 8.807631 4.710683 3.861338 4.359332 0.000000 9.310944 8.710861 6.983311 5.839057 2.090423 10.441486 10.110659 8.217465 11.785319 11.237322 12.752322 12.505518 3.444646 4.680671 2.184005 3.867340 1.095927 3.307394 12.159078 11.215589 13.806773 13.408322 7.098601 4.807512 2.517896 4.960456 0.000000 8.461527 6.882495 6.357942 4.994279 2.092036 9.120863 8.263157 7.052272 10.509632 8.993526 11.073699 10.397759 3.440574 4.704963 3.859421 2.179536 3.304373 1.095702 11.217081 8.605183 12.167979 11.076170 7.043752 5.627127 4.954633 2.533273 4.174661 0.000000 C13H10N4O 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 0 228.1652999999999 AuxInfo=1/0/N:12,11,10,9,15,16,17,18,14,13,7,6,8,5,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:28ON2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s1;s2s6;s1s2s3;s6;s7;s9;s10s11;;s4s13;s13;s13;s5s15;s5s16;s9;s10;s11;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7574970 0.1351921 0.1255355 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= 8256 NPrTT= 43186 LenC2= 6748 LenP2D= 22181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.39D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -794.274105524842 -794.169985119358 0.104120405484 -794.472428194533 -0.302443075175 -794.494884012822 -0.022455818289 -794.524727622317 -0.029843609495 -794.528281893693 -0.003554271377 -794.528465788119 -0.000183894426 -794.528479172599 -0.000013384480 -794.528482821565 -0.000003648966 -794.528446406043 0.000036415523 -794.528446183686 0.000000222356 -794.528446615671 -0.000000431984 -794.528446651859 -0.000000036188 -794.528446685285 -0.000000033426 -794.528446686157 -0.000000000872 -794.528446686202 -0.000000000045 -794.528446686242 -0.000000000040 -794.528446686 17 7.908394910132e+02 -4.052512815626e+03 1.365850476826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083800. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.83D-15 1.15D-09 XBig12= 1.34D+03 3.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.83D-15 1.15D-09 XBig12= 3.15D+02 4.55D+00. 84 vectors produced by pass 2 Test12= 9.83D-15 1.15D-09 XBig12= 1.88D+00 1.54D-01. 84 vectors produced by pass 3 Test12= 9.83D-15 1.15D-09 XBig12= 1.99D-03 7.72D-03. 74 vectors produced by pass 4 Test12= 9.83D-15 1.15D-09 XBig12= 3.74D-07 6.09D-05. 18 vectors produced by pass 5 Test12= 9.83D-15 1.15D-09 XBig12= 1.96D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.15D-09 XBig12= 1.32D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.253 9.354 169.222 -0.001 0.003 65.447 725.040 25.391 381.999 -0.003 0.008 97.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1279.400S 2018-04-13T06:23:05.000+02:00 -18.84581 -14.09847 -14.06957 -14.01295 -14.00221 -10.04056 -9.97577 -9.96384 -9.95035 -9.94587 -9.94196 -9.93936 -9.92657 -9.92637 -9.91964 -9.91913 -9.91835 -9.91659 -1.04652 -0.97284 -0.86850 -0.86668 -0.82302 -0.78219 -0.74692 -0.69806 -0.69276 -0.68082 -0.63686 -0.59175 -0.58387 -0.57252 -0.55426 -0.55144 -0.51304 -0.49677 -0.46783 -0.46301 -0.45695 -0.44364 -0.42912 -0.42437 -0.40785 -0.40367 -0.39220 -0.38871 -0.37454 -0.37120 -0.36115 -0.33786 -0.32607 -0.32569 -0.32067 -0.30873 -0.28561 -0.26213 -0.24688 -0.24321 -0.24281 -0.22785 -0.20537 -0.19930 -0.10675 -0.05525 -0.05351 -0.03925 -0.02260 0.00279 0.02443 0.03717 0.08131 0.08421 0.08781 0.10048 0.10216 0.11346 0.12442 0.13467 0.14060 0.14201 0.14598 0.14741 0.14943 0.16007 0.18246 0.19443 0.20577 0.21549 0.22271 0.22736 0.24075 0.24269 0.25396 0.25547 0.26168 0.27568 0.27963 0.28068 0.29350 0.29754 0.31417 0.31824 0.32471 0.32578 0.33214 0.33995 0.34372 0.35214 0.35330 0.36058 0.36685 0.37013 0.37744 0.38132 0.38283 0.39331 0.39405 0.40368 0.41370 0.41973 0.42111 0.42263 0.43760 0.43818 0.43857 0.45243 0.47649 0.47671 0.49546 0.51630 0.52379 0.54272 0.56460 0.57521 0.57658 0.58993 0.59908 0.61073 0.61928 0.62580 0.62710 0.63679 0.65216 0.65313 0.66739 0.67132 0.69102 0.72500 0.74347 0.76291 0.77757 0.84027 0.84670 0.86173 0.88172 0.90260 0.90859 0.91805 0.92225 0.95547 0.95926 0.97417 1.00882 1.02964 1.03680 1.05962 1.07422 1.11650 1.12444 1.14954 1.17011 1.18893 1.20311 1.25633 1.28902 1.32749 1.37437 1.44375 1.45202 1.47844 1.51884 1.72150 22.27739 22.29151 22.41969 22.50229 22.51682 22.51727 22.55987 22.60483 22.61461 22.65238 22.66548 22.70962 22.75654 31.40255 31.50241 31.50785 31.52883 41.50161 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 28 O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.293096 -0.047611 -0.348040 0.047386 -0.009931 0.261941 0.058379 0.146969 -0.353465 -0.316854 -0.212047 -0.218265 0.461228 -0.373413 -0.324346 -0.301173 -0.326023 -0.329515 0.251997 0.255778 0.231772 0.230589 0.312918 0.210713 0.223793 0.276221 0.240987 0.243106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N C C C C C C C C C C C C C -0.293096 -0.047611 -0.035122 0.047386 -0.009931 0.261941 0.058379 0.146969 -0.101468 -0.061076 0.019726 0.012325 0.461228 -0.162701 -0.100553 -0.024952 -0.085036 -0.086409 0.00000 1.09785416e+00 -1.59296199e+00 -2.29272510e-05 4.08253137e+02 9.35370664e+00 1.69222248e+02 -1.20519633e-03 2.74974452e-03 6.54465002e+01 -3.5242 -0.6907 -0.0007 -0.0005 -0.0003 8.1460 34.9612 35.9360 39.5621 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 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|A|A|A 34.8725 35.9225 39.5525 94.8506 143.2918 172.7103 211.1440 223.0305 241.3371 293.3943 320.0709 338.6756 369.5819 425.7101 444.9021 478.1298 533.3166 569.7084 574.9419 606.5201 614.7230 635.4162 651.7678 660.3416 727.5098 742.7191 744.0013 757.5612 807.7197 825.5408 846.6603 858.2189 863.5957 888.3414 925.3946 936.0343 936.2718 956.0451 967.7618 977.8849 989.2520 1002.9546 1055.9526 1064.4474 1087.8246 1091.9518 1137.6614 1163.6165 1178.2742 1212.7339 1239.5966 1249.2828 1280.3377 1298.2809 1329.2440 1352.9981 1400.3233 1404.3957 1438.2153 1457.0399 1465.1120 1519.4237 1537.6734 1579.3937 1580.6555 1591.7365 1622.1288 1660.4878 2980.1492 3122.8872 3138.0955 3139.2233 3147.6175 3156.7126 3174.3883 3174.4538 3181.2577 3399.8575 6.2901 4.0209 6.2786 6.3876 5.9687 6.7098 2.7979 7.1165 6.2935 5.9125 5.8746 5.6150 2.5391 3.1310 6.4331 6.8166 3.0010 3.8593 8.0007 7.1987 1.2581 7.0649 10.1194 7.0495 6.6225 3.4965 3.3334 1.3982 7.2373 1.3627 7.3565 1.3712 5.8589 1.2605 1.5120 6.0114 1.3773 6.9097 1.4435 1.3017 1.4256 2.0632 2.3350 4.5647 1.8995 2.1275 2.1873 1.2962 2.9363 1.3380 2.5078 2.0686 1.5185 6.1425 1.6332 1.5145 3.8582 2.0530 3.4438 2.6538 1.9931 1.7768 6.7297 6.2376 6.1701 6.0397 7.6136 10.1854 1.0874 1.0874 1.0895 1.0863 1.0976 1.0915 1.0956 1.0966 1.0993 1.0746 0.0045 0.0031 0.0058 0.0339 0.0722 0.1179 0.0735 0.2086 0.2160 0.2999 0.3546 0.3795 0.2043 0.3343 0.7502 0.9181 0.5029 0.7380 1.5582 1.5602 0.2801 1.6806 2.5327 1.8111 2.0651 1.1364 1.0871 0.4728 2.7820 0.5472 3.1070 0.5950 2.5745 0.5861 0.7629 3.1032 0.7113 3.7210 0.7966 0.7334 0.8220 1.2228 1.5340 3.0473 1.3243 1.4946 1.6680 1.0340 2.4018 1.1594 2.2704 1.9022 1.4666 6.1001 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