Gaussian 09 GINC-KIMIK2063 CBGUSER 000211219 EM64L-G09RevD.01 20-Nov-2017 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 220.1432999999999 0 1 AuxInfo=1/0/N:12,15,17,16,10,11,9,14,8,13,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31OONN2N2N2C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;;;s1s3;s3s5;s4;s7s9;s8;s9;s2s6s11;s5s6;s14;s1;s2;s10;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21247.inp" -scrdir="/scratch/" chk=000211219.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 000211219 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R31 R32 1 1 2 2 3 3 3 4 5 5 6 6 7 8 9 9 10 11 11 12 12 12 14 15 15 15 16 16 16 17 17 17 7 16 13 17 4 7 8 9 8 14 13 14 10 11 10 12 18 13 19 20 21 22 15 23 24 25 26 27 28 29 30 31 1.3516 1.4598 1.3542 1.4616 1.3946 1.425 1.4218 1.3546 1.3783 1.3674 1.369 1.3744 1.3885 1.4024 1.4437 1.4782 1.0659 1.4097 1.0907 1.1026 1.0983 1.1026 1.4897 1.1025 1.1016 1.1024 1.0936 1.0981 1.0936 1.0953 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 7 13 4 4 7 3 8 13 1 1 3 3 3 5 4 4 10 7 7 9 8 8 13 9 9 9 20 20 21 2 2 6 5 5 6 14 14 14 23 23 24 1 1 1 26 26 27 2 2 2 29 29 30 1 2 3 3 3 4 5 6 7 7 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 16 16 16 17 17 17 17 17 17 16 17 7 8 8 9 14 14 3 10 10 5 11 11 10 12 12 9 18 18 13 19 19 20 21 22 21 22 22 6 11 11 6 15 15 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 114.368 117.4303 109.4097 120.1557 130.4345 106.6531 117.5373 116.4577 118.1058 134.4527 107.4415 116.1157 121.6088 122.2756 110.8547 122.4969 126.6484 105.641 128.6106 125.7484 115.9376 122.501 121.5614 111.2448 111.9853 111.2444 107.7589 106.6033 107.7581 120.1682 116.354 123.4778 124.3139 117.8318 117.8533 111.7608 111.4534 110.5615 108.3644 107.4689 107.0276 110.1625 101.1209 110.1665 111.4161 112.0535 111.407 101.2809 109.8181 109.8289 112.3028 112.3052 110.8908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 7 17 17 13 13 13 7 8 4 4 8 8 4 4 7 7 3 3 14 14 8 8 14 14 13 13 1 1 3 3 3 3 5 5 4 4 12 12 4 4 4 10 10 10 8 8 19 19 5 5 5 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 7 7 16 16 16 13 13 17 17 17 4 4 7 7 7 7 8 8 8 8 9 9 8 8 14 14 13 13 14 14 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 3 10 26 27 28 6 11 29 30 31 9 9 1 10 1 10 5 11 5 11 10 12 3 11 6 15 2 11 5 15 9 18 9 18 13 19 13 19 7 18 7 18 20 21 22 20 21 22 2 6 2 6 23 24 25 23 24 25 179.9529 -0.0441 62.1005 -179.9562 -62.0216 0.0093 -179.9784 -179.9521 61.1515 -61.0484 0.0044 179.9965 179.998 -0.0043 0.0069 -179.9954 179.9996 -0.0183 -0.0102 179.9719 -0.0028 179.9977 -179.9858 0.0322 -0.0924 179.5379 179.984 -0.0291 0.0904 -179.5399 179.9996 -0.0044 0.0025 179.9984 -179.9591 0.0003 0.022 179.9814 0.0002 -179.9959 179.9996 0.0035 -59.3608 179.9837 59.3295 120.6398 -0.0157 -120.6699 179.9638 -0.0235 0.004 -179.9833 16.6623 138.0853 -103.0041 -163.683 -42.26 76.6506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7584 LenP2D= 24624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.70D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00877 0.00901 0.01022 0.01299 0.01376 0.01416 0.01734 0.01802 0.01915 0.01998 0.01999 0.02019 0.02047 0.02082 0.02296 0.02317 0.02333 0.02609 0.03503 0.07309 0.07389 0.07413 0.07549 0.10014 0.10107 0.10606 0.10634 0.14249 0.14394 0.15878 0.16000 0.16000 0.16000 0.16002 0.16007 0.16015 0.16019 0.16087 0.16274 0.16674 0.17171 0.19253 0.22759 0.23942 0.24321 0.24807 0.25000 0.25004 0.25015 0.25322 0.25683 0.26959 0.27499 0.30580 0.32545 0.33317 0.33402 0.33433 0.33500 0.33586 0.33876 0.33897 0.34134 0.34222 0.34304 0.34400 0.34418 0.34702 0.34971 0.35437 0.36864 0.38258 0.38418 0.38965 0.41238 0.42178 0.43363 0.45511 0.46685 0.48970 0.49093 0.50361 0.51788 0.51954 0.54434 0.55280 RFO step: Lambda=-2.04796282D-08. 1 2 0.00078971 0.00000046 0.00000044 0.00000013 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 R31 R32 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 A47 A48 A49 A50 A51 A52 A53 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 2.59596 2.78597 2.61076 2.79572 2.68157 2.64945 2.67996 2.56603 2.58744 2.57308 2.57063 2.59429 2.65229 2.66400 2.71160 2.84473 2.05343 2.67381 2.05623 2.08736 2.08312 2.08727 2.84991 2.07787 2.08781 2.08767 2.09081 2.07647 2.09079 2.07799 2.08424 2.08423 1.99444 2.03989 1.93358 2.05418 2.29542 1.82725 2.03644 2.03002 2.12336 2.29297 1.86685 2.05016 2.08489 2.14814 1.95401 2.10027 2.22890 1.84308 2.22521 2.21489 2.01089 2.13053 2.14176 1.93764 1.93252 1.93755 1.88996 1.87398 1.89017 2.08492 2.04280 2.15547 2.18541 2.05485 2.04293 1.91807 1.92547 1.92570 1.91338 1.91395 1.86664 1.93128 1.83081 1.93121 1.92519 1.91871 1.92519 1.81789 1.93065 1.93064 1.94150 1.94151 1.90106 -3.14135 -0.00039 1.06547 3.14153 -1.06562 -0.00012 3.14150 -3.14132 1.05428 -1.05373 0.00014 3.14131 3.14117 0.00007 0.00008 -3.14102 3.13907 -0.00222 -0.00306 3.13883 -0.00031 3.14110 -3.14158 -0.00029 0.00020 -3.14110 3.14141 -0.00021 0.00004 3.14135 -3.14128 0.00054 -0.00025 3.14157 3.14142 0.00000 0.00014 -3.14128 0.00036 -3.14146 -3.14103 0.00034 -1.04703 3.13624 1.03611 2.09434 -0.00558 -2.10571 -3.14150 0.00013 -0.00008 3.14155 -0.00243 2.10936 -2.11509 3.13943 -1.03196 1.02677 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 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0.00001 0.00006 -0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00009 -0.00009 -0.00011 0.00008 0.00010 0.00000 0.00011 -0.00017 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00007 0.00005 0.00001 0.00001 0.00000 0.00007 -0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00011 -0.00001 -0.00010 0.00002 -0.00003 0.00001 -0.00004 0.00012 0.00003 0.00004 0.00009 -0.00002 -0.00016 -0.00005 0.00011 -0.00007 0.00006 0.00007 -0.00004 0.00018 0.00007 -0.00001 0.00001 -0.00006 -0.00004 -0.00019 -0.00009 -0.00010 0.00001 0.00002 0.00001 0.00000 -0.00009 -0.00009 -0.00010 0.00011 -0.00005 0.00009 -0.00007 -0.00155 -0.00157 -0.00168 -0.00168 -0.00170 -0.00180 0.00004 0.00005 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00006 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00004 0.00005 0.00002 0.00007 -0.00005 0.00010 0.00003 -0.00017 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00012 0.00008 0.00006 0.00005 0.00005 -0.00008 0.00017 0.00001 0.00002 0.00000 0.00004 0.00004 -0.00001 -0.00017 -0.00001 -0.00016 0.00064 0.00057 0.00064 0.00057 0.00010 0.00003 -0.00013 -0.00006 0.00006 0.00015 0.00022 -0.00005 -0.00001 -0.00010 0.00004 -0.00013 0.00022 0.00005 0.00008 0.00001 0.00001 -0.00006 -0.00021 -0.00004 -0.00013 0.00004 -0.00035 -0.00035 -0.00036 -0.00044 -0.00043 -0.00045 -0.00021 0.00005 -0.00015 0.00012 -0.00034 -0.00016 -0.00035 -0.00025 -0.00007 -0.00027 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00007 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00001 -0.00006 0.00007 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00005 0.00002 -0.00004 -0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00006 -0.00004 -0.00009 0.00015 0.00005 0.00010 0.00013 -0.00035 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00019 0.00013 0.00008 0.00006 0.00004 -0.00001 0.00010 0.00000 0.00002 -0.00001 0.00004 0.00002 -0.00003 -0.00028 -0.00001 -0.00027 0.00066 0.00055 0.00065 0.00053 0.00022 0.00007 -0.00009 0.00003 0.00004 -0.00001 0.00017 0.00006 -0.00008 -0.00004 0.00011 -0.00017 0.00039 0.00012 0.00007 0.00003 -0.00005 -0.00010 -0.00040 -0.00012 -0.00022 0.00005 -0.00034 -0.00033 -0.00036 -0.00052 -0.00052 -0.00054 -0.00010 0.00001 -0.00006 0.00005 -0.00189 -0.00173 -0.00203 -0.00193 -0.00177 -0.00207 2.59597 2.78599 2.61075 2.79572 2.68159 2.64943 2.67998 2.56605 2.58744 2.57311 2.57060 2.59427 2.65228 2.66402 2.71160 2.84470 2.05344 2.67380 2.05622 2.08737 2.08312 2.08728 2.84986 2.07787 2.08782 2.08769 2.09081 2.07648 2.09079 2.07800 2.08424 2.08424 1.99444 2.03987 1.93358 2.05417 2.29543 1.82724 2.03639 2.03009 2.12333 2.29299 1.86686 2.05013 2.08487 2.14819 1.95400 2.10021 2.22897 1.84309 2.22518 2.21491 2.01089 2.13050 2.14180 1.93765 1.93257 1.93757 1.88992 1.87395 1.89016 2.08493 2.04282 2.15543 2.18539 2.05491 2.04289 1.91797 1.92562 1.92575 1.91348 1.91408 1.86630 1.93128 1.83084 1.93121 1.92516 1.91874 1.92517 1.81789 1.93065 1.93064 1.94148 1.94150 1.90108 -3.14155 -0.00026 1.06555 3.14159 -1.06558 -0.00013 -3.14159 -3.14132 1.05430 -1.05374 0.00018 3.14133 3.14114 -0.00021 0.00007 -3.14128 3.13973 -0.00168 -0.00241 3.13937 -0.00008 3.14116 3.14152 -0.00026 0.00024 -3.14111 3.14158 -0.00016 -0.00004 3.14131 -3.14117 0.00037 0.00015 -3.14150 3.14149 0.00002 0.00009 -3.14138 -0.00004 -3.14158 -3.14125 0.00039 -1.04737 3.13590 1.03575 2.09381 -0.00610 -2.10625 3.14158 0.00013 -0.00014 -3.14159 -0.00432 2.10764 -2.11711 3.13749 -1.03374 1.02470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.004000 0.000790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.967541e-08 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 R31 R32 1 1 2 2 3 3 3 4 5 5 6 6 7 8 9 9 10 11 11 12 12 12 14 15 15 15 16 16 16 17 17 17 7 16 13 17 4 7 8 9 8 14 13 14 10 11 10 12 18 13 19 20 21 22 15 23 24 25 26 27 28 29 30 31 1.3737 1.4743 1.3816 1.4794 1.419 1.402 1.4182 1.3579 1.3692 1.3616 1.3603 1.3728 1.4035 1.4097 1.4349 1.5054 1.0866 1.4149 1.0881 1.1046 1.1023 1.1045 1.5081 1.0996 1.1048 1.1047 1.1064 1.0988 1.1064 1.0996 1.1029 1.1029 -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 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 A47 A48 A49 A50 A51 A52 A53 7 13 4 4 7 3 8 13 1 1 3 3 3 5 4 4 10 7 7 9 8 8 13 9 9 9 20 20 21 2 2 6 5 5 6 14 14 14 23 23 24 1 1 1 26 26 27 2 2 2 29 29 30 1 2 3 3 3 4 5 6 7 7 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 16 16 16 17 17 17 17 17 17 16 17 7 8 8 9 14 14 3 10 10 5 11 11 10 12 12 9 18 18 13 19 19 20 21 22 21 22 22 6 11 11 6 15 15 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 114.2728 116.877 110.7861 117.6959 131.518 104.6936 116.6794 116.3117 121.6598 131.3774 106.9628 117.4655 119.4552 123.0793 111.9566 120.3368 127.7066 105.601 127.4953 126.9037 115.2158 122.0703 122.7139 111.0184 110.725 111.0132 108.2866 107.3713 108.299 119.4569 117.0437 123.4994 125.2145 117.7342 117.0514 109.8972 110.3212 110.3344 109.6284 109.6611 106.9508 110.6544 104.8979 110.6503 110.305 109.9339 110.3051 104.1572 110.6179 110.6173 111.2398 111.2405 108.9227 -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 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 16 16 7 7 7 17 17 13 13 13 7 8 4 4 8 8 4 4 7 7 3 3 14 14 8 8 14 14 13 13 1 1 3 3 3 3 5 5 4 4 12 12 4 4 4 10 10 10 8 8 19 19 5 5 5 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 7 7 16 16 16 13 13 17 17 17 4 4 7 7 7 7 8 8 8 8 9 9 8 8 14 14 13 13 14 14 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 3 10 26 27 28 6 11 29 30 31 9 9 1 10 1 10 5 11 5 11 10 12 3 11 6 15 2 11 5 15 9 18 9 18 13 19 13 19 7 18 7 18 20 21 22 20 21 22 2 6 2 6 23 24 25 23 24 -179.9864 -0.0225 61.047 179.9967 -61.0558 -0.0068 -180.0052 -179.9845 60.4057 -60.3742 0.0083 179.9837 179.9757 0.004 0.0048 -179.9669 179.8555 -0.1274 -0.1752 179.842 -0.0176 179.9716 180.0009 -0.0169 0.0115 -179.9719 179.9895 -0.0123 0.0026 179.9861 -179.9819 0.0309 -0.0141 -180.0012 179.99 -0.0002 0.0081 -179.9821 0.0204 -179.9923 -179.9677 0.0195 -59.9907 179.6931 59.3646 119.9966 -0.3196 -120.6481 180.0055 0.0072 -0.0044 -180.0026 -0.1394 120.8576 -121.1855 179.8758 -59.1272 -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 0 0 0 220.1432999999999 AuxInfo=1/0/N:12,15,17,16,10,11,9,14,8,13,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31OONN2N2N2C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;;;s1s3;s3s5;s4;s7s9;s8;s9;s2s6s11;s5s6;s14;s1;s2;s10;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.544054 0.000000 2.381631 4.811804 0.000000 3.558676 5.077272 1.394563 0.000000 2.695237 4.110696 2.376256 3.663092 0.000000 5.118664 2.360358 4.201193 5.084586 2.424451 0.000000 1.351570 6.153942 1.425031 2.301382 2.956749 5.206071 0.000000 2.985963 3.606991 1.421847 2.441032 1.378286 2.780825 2.584692 0.000000 3.601081 6.431056 2.205066 1.354554 4.571278 6.303271 2.256790 3.552692 0.000000 2.526487 7.037804 2.268200 2.304666 4.287716 6.412377 1.388487 3.664613 1.443711 0.000000 4.381844 2.348598 2.465499 2.857469 2.435334 2.447548 3.832409 1.402432 4.185674 4.692499 0.000000 5.016738 7.364382 3.628395 2.484241 6.004598 7.568527 3.695683 4.893705 1.478216 2.610967 5.287423 0.000000 5.240178 1.354187 3.712745 4.262905 2.756915 1.369003 4.968299 2.384007 5.579807 5.979408 1.409692 6.696311 0.000000 3.972460 3.584919 3.625828 4.787010 1.367447 1.374428 4.323858 2.347830 5.828671 5.645289 2.759509 7.218649 2.332351 0.000000 4.495680 4.813876 4.822705 6.096989 2.447698 2.453860 5.209430 3.706738 7.009475 6.591873 4.249169 8.450882 3.694552 1.489692 0.000000 1.459773 8.003218 3.685484 4.655601 4.087819 6.505843 2.363424 4.440630 4.316992 2.945776 5.830969 5.551877 6.694866 5.285492 5.560693 0.000000 7.590344 1.461598 6.102330 6.495177 4.978172 2.717858 7.375299 4.790863 7.844161 8.360985 3.687254 8.817329 2.407005 4.092046 4.982318 9.030997 0.000000 3.003036 8.099494 3.310672 3.322052 5.172009 7.392504 2.216068 4.680970 2.240165 1.065853 5.752461 2.966179 7.022386 6.539383 7.364579 2.888561 9.412252 0.000000 4.986716 2.597300 2.749137 2.571101 3.430854 3.431364 4.173088 2.190933 3.915535 4.739729 1.090689 4.768692 2.187775 3.850125 5.339792 6.383792 4.055042 5.799824 0.000000 5.617034 7.345378 4.051864 2.820128 6.373138 7.752400 4.297802 5.194564 2.140547 3.334039 5.414579 1.102571 6.794917 7.517022 8.799985 6.223380 8.797663 3.728750 4.784424 0.000000 5.280758 8.394186 4.340562 3.393958 6.685388 8.440527 4.063145 5.698819 2.146408 2.754704 6.247210 1.098327 7.655166 7.966226 9.105279 5.528569 9.838301 2.689795 5.807992 1.777839 0.000000 5.617129 7.344379 4.051791 2.819927 6.373051 7.751863 4.297866 5.194392 2.140545 3.334199 5.414129 1.102576 6.794257 7.516945 8.802095 6.223870 8.796485 3.728995 4.783747 1.768071 1.777834 0.000000 3.948394 5.694410 4.796472 6.155106 2.563962 3.371608 4.883874 3.933046 6.892054 6.265670 4.767660 8.363968 4.478271 2.156927 1.102461 4.816436 5.993104 6.922462 5.839850 8.811665 8.906576 8.756047 0.000000 5.400500 4.924324 5.621206 6.840047 3.280955 2.666185 6.083855 4.430194 7.810291 7.453995 4.768441 9.229029 3.987949 2.152444 1.101572 6.447874 4.835039 8.242341 5.836950 9.607894 9.918153 9.482982 1.787211 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1.17439 0.81413 0.77352 0.31735 0.86092 0.91835 0.79156 -0.05337 -0.02689 0.22251 1.17420 0.81421 0.73711 0.53014 0.93051 0.88538 0.87008 0.22129 0.08169 0.32511 1.17423 0.81410 0.74390 0.53652 0.89055 0.95771 0.81740 0.05781 0.20949 0.23250 1.17415 0.81435 0.72590 0.70061 0.91380 0.90387 0.93761 0.19979 0.16944 0.22752 1.17442 0.81401 0.78666 0.24282 0.89622 0.84434 0.79035 0.05421 -0.00496 0.19963 1.17450 0.81416 0.78624 0.33054 0.85495 0.92391 0.74205 0.18524 -0.04023 0.21049 1.17416 0.81430 0.72763 0.70012 0.94438 0.87530 0.93008 0.21815 0.15613 0.21467 1.17434 0.81424 0.75357 0.68039 0.80589 0.86259 0.97897 0.11275 0.15160 0.18032 1.17435 0.81426 0.75539 0.66881 0.67623 0.97937 0.98495 0.06574 0.18621 0.20253 0.51978 0.20468 0.50195 0.19882 0.50717 0.24773 0.51169 0.25833 0.50716 0.24772 0.50645 0.24384 0.50689 0.25629 0.50643 0.25556 0.51598 0.25643 0.51315 0.23835 0.51598 0.25640 0.51573 0.25461 0.51361 0.24708 0.51358 0.24686 -1.7829 1.7604 -0.0363 2.5058 -72.4480 -92.5937 -100.8847 -5.8528 -0.0908 -0.1008 16.1941 -3.9515 -12.2426 -5.8528 -0.0908 -0.1008 -7.8010 23.5526 -0.7352 -22.6564 -6.3298 0.3663 6.0101 -0.7717 -0.1969 -0.4931 -4023.2826 -1750.6132 -126.0438 -206.0351 3.6505 -37.5410 -0.3294 -2.0260 -2.6841 -930.4353 -805.1427 -331.0864 0.4077 -1.7425 -5.8672 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 0 0 0 220.1432999999999 AuxInfo=1/0/N:12,15,17,16,10,11,9,14,8,13,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31OONN2N2N2C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;;;s1s3;s3s5;s4;s7s9;s8;s9;s2s6s11;s5s6;s14;s1;s2;s10;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.675432 0.000000 2.423761 4.825228 0.000000 3.623401 5.010031 1.419026 0.000000 2.825951 4.144466 2.382669 3.667052 0.000000 5.250138 2.368029 4.187816 5.023469 2.427854 0.000000 1.373725 6.161613 1.402027 2.321938 2.983588 5.210792 0.000000 3.064985 3.642581 1.418171 2.428067 1.369214 2.769894 2.571540 0.000000 3.619162 6.367771 2.198860 1.357884 4.577118 6.252826 2.261006 3.531222 0.000000 2.531007 7.015805 2.254727 2.315147 4.320919 6.405937 1.403534 3.654012 1.434919 0.000000 4.459860 2.385005 2.442288 2.771082 2.443177 2.444810 3.798953 1.409730 4.103331 4.637785 0.000000 5.061877 7.260178 3.644180 2.484926 6.024167 7.505666 3.733041 4.883132 1.505364 2.639583 5.192042 0.000000 5.347913 1.381552 3.697099 4.184109 2.763034 1.360318 4.953675 2.385140 5.507732 5.944796 1.414919 6.603013 0.000000 4.112443 3.596577 3.614821 4.752477 1.361616 1.372837 4.342972 2.324418 5.805418 5.664301 2.750234 7.198320 2.321787 0.000000 4.665650 4.826129 4.839845 6.101054 2.457567 2.458100 5.270189 3.703742 7.031035 6.661987 4.258329 8.481619 3.694719 1.508110 0.000000 1.474273 8.147729 3.716559 4.694339 4.257249 6.684535 2.392840 4.525884 4.298142 2.922034 5.907562 5.551981 6.822159 5.487432 5.830944 0.000000 7.730833 1.479434 6.120126 6.442425 5.002675 2.722688 7.391997 4.822627 7.796583 8.354423 3.729815 8.731849 2.438324 4.095512 4.970296 9.200397 0.000000 2.977795 8.099275 3.312795 3.356243 5.220975 7.409488 2.237706 4.686702 2.261036 1.086626 5.718704 3.025307 7.009812 6.580678 7.458936 2.807051 9.428102 0.000000 5.020324 2.649920 2.703008 2.435684 3.429470 3.432969 4.100907 2.190946 3.781886 4.631862 1.088110 4.610453 2.202295 3.838335 5.346435 6.396372 4.122284 5.712004 0.000000 5.656148 7.218943 4.062485 2.814684 6.375359 7.666618 4.324203 5.174599 2.163101 3.353518 5.308096 1.104582 6.682887 7.474353 8.805393 6.218337 8.688437 3.779329 4.621512 0.000000 5.306045 8.301206 4.347234 3.393541 6.711968 8.391730 4.095452 5.687667 2.157719 2.775050 6.157374 1.102338 7.572236 7.960050 9.155688 5.502124 9.764766 2.738748 5.653958 1.788676 0.000000 5.658471 7.210009 4.060788 2.810531 6.374222 7.661841 4.325833 5.171239 2.163003 3.356850 5.301158 1.104538 6.676057 7.472009 8.804501 6.222724 8.679984 3.784956 4.611957 1.780064 1.788780 0.000000 4.053278 5.709271 4.769779 6.136260 2.521807 3.372765 4.900855 3.887711 6.887137 6.302518 4.749835 8.380219 4.468328 2.147593 1.099563 5.044307 5.997837 6.981164 5.816194 8.776295 8.940608 8.777582 0.000000 5.391323 5.017410 5.516860 6.730983 3.191341 2.756676 5.984565 4.345732 7.693264 7.360750 4.754366 9.122476 4.033593 2.156918 1.104819 6.525025 4.964928 8.160557 5.821403 9.506873 9.815735 9.337609 1.801617 0.000000 5.397285 5.015439 5.519396 6.732420 3.193348 2.754802 5.988782 4.347490 7.695608 7.364608 4.754842 9.124161 4.032535 2.157032 1.104748 6.531806 4.961519 8.165037 5.821888 9.339745 9.819088 9.505905 1.801921 1.775612 0.000000 2.132683 8.577057 4.034508 4.834601 4.841985 7.237644 2.699274 4.971508 4.270242 2.892154 6.300163 5.388143 7.288336 6.093040 6.499082 1.106410 9.679630 2.575319 6.695002 6.202119 5.225410 5.941610 5.742926 7.073468 7.303706 0.000000 2.052771 8.544121 4.472164 5.598366 4.464015 6.832430 3.277913 5.029432 5.334800 3.993242 6.438852 6.631127 7.178173 5.534539 5.586373 1.098823 9.466183 3.900540 7.061338 7.278801 6.600919 7.282985 4.662498 6.243721 6.251506 1.809787 0.000000 2.132623 8.578581 4.034611 4.834905 4.840824 7.237806 2.699270 4.971701 4.270552 2.892481 6.301344 5.388349 7.289302 6.092214 6.497388 1.106398 9.680913 2.575699 6.696809 5.935728 5.227518 6.206433 5.739493 7.296205 7.078870 1.811894 1.809778 0.000000 8.651253 2.047851 6.872555 7.008796 5.991712 3.793480 8.201033 5.660467 8.364709 9.060326 4.432852 9.157926 3.303666 5.162838 6.069923 10.125408 1.099627 10.144756 4.593582 9.039099 10.225907 9.029408 7.095057 6.042313 6.038836 10.571232 10.449934 10.572862 0.000000 7.772921 2.134091 6.347816 6.794148 5.013075 2.695729 7.549352 5.010861 8.126080 8.582889 4.074416 9.132090 2.745853 3.993640 4.685243 9.220917 1.102931 9.637230 4.590578 9.212024 10.136114 9.029218 5.731404 4.445136 4.786599 9.644411 9.411842 9.812580 1.817793 0.000000 7.773938 2.134083 6.347442 6.793093 5.012561 2.695382 7.549608 5.010521 8.125337 8.582899 4.074206 9.130844 2.745622 3.993152 4.684877 9.222257 1.102929 9.637475 4.590428 9.034787 10.136142 9.202330 5.730250 4.790538 4.441541 9.812770 9.413641 9.646656 1.817800 1.794961 0.000000 0.7422891 0.2862579 0.2076863 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7561 LenP2D= 24541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.64D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -795.654789016328 -795.682442400916 -0.027653384588 -795.905827499260 -0.223385098344 -795.921799858603 -0.015972359343 -795.953548981347 -0.031749122744 -795.957560449814 -0.004011468466 -795.957906745940 -0.000346296126 -795.957927283183 -0.000020537243 -795.957931877698 -0.000004594516 -795.957879590844 0.000052286854 -795.957879583585 0.000000007259 -795.957879828332 -0.000000244747 -795.957879943968 -0.000000115635 -795.957879954612 -0.000000010644 -795.957879955041 -0.000000000429 -795.957879955112 -0.000000000071 -795.957879955117 -0.000000000005 -795.957879955 17 7.927181953476e+02 -4.219375869459e+03 1.449788443797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.01431793e-01 6.92609385e-01 -1.42998494e-02 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000680473 0.006241342 0.000023838 0.001158825 -0.011346001 0.000030558 -0.012470031 0.009951564 0.000032231 0.005483850 -0.020549865 -0.000032940 0.003398212 -0.001274232 0.000081365 0.001441458 -0.003777246 -0.000085326 0.023973629 -0.011534774 -0.000024856 -0.001949880 0.012612259 -0.000411285 0.008743631 0.022434935 0.000045784 0.007616786 -0.011063679 -0.000021357 -0.007168555 -0.007495980 0.000134069 -0.004171062 -0.014882206 -0.000025896 -0.010365053 0.018621271 -0.000418863 -0.010622886 -0.016841265 0.001903536 0.002252515 0.013217184 0.002011160 0.011782168 0.008647310 0.000011732 0.000076300 -0.007700310 -0.000044356 -0.014071823 0.006699879 0.000011058 -0.000659337 0.001172244 0.000108202 0.000201565 -0.001163121 -0.001577711 -0.001828730 0.002281193 0.000003829 0.000203967 -0.001165834 0.001568295 -0.001515747 -0.003491255 -0.000837360 0.001941576 -0.001997396 0.000043535 0.001510774 0.000038893 -0.002584825 -0.006501960 0.000322630 0.005134780 -0.007287639 0.004573439 0.000002421 -0.006488997 0.000331084 -0.005133404 0.007730360 0.000198308 0.000011202 0.004133209 0.003463328 0.002796771 0.004133350 0.003476303 -0.002756186 0.023973629 0.007208371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -795.964648621842 -795.964709210730 -0.000060588888 -795.964729519378 -0.000020308648 -795.964729304238 0.000000215139 -795.964729773764 -0.000000469526 -795.964729831289 -0.000000057525 -795.964729843757 -0.000000012468 -795.964729844074 -0.000000000317 -795.964729844114 -0.000000000040 -795.964729844118 -0.000000000005 -795.964729844 10 7.923953075485e+02 -4.208296317722e+03 1.444418957825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85929 0.95289 0.89366 1.12919 0.98657 1.30924 0.29644 0.18435 0.46303 1.13235 0.85933 0.94909 0.89244 0.98134 1.15929 1.28730 0.15787 0.36506 0.47034 1.15924 0.83092 0.83206 0.73792 0.98211 0.93010 1.15050 0.14667 0.07966 0.40873 1.16002 0.82999 0.90273 0.85314 0.99859 0.87597 0.95774 0.07542 0.10952 0.31389 1.15972 0.83029 0.88645 0.74423 1.01837 1.04799 0.87687 0.04403 0.13330 0.29871 1.15968 0.83037 0.88034 0.74071 1.13681 0.92368 0.89353 0.28087 -0.09482 0.31887 1.17437 0.81424 0.77672 0.19806 0.88825 0.78418 0.86452 0.01662 -0.05550 0.18775 1.17438 0.81414 0.77862 0.24054 0.83886 0.91987 0.79958 -0.01344 0.02163 0.20274 1.17441 0.81411 0.77312 0.33677 0.85959 0.91874 0.78410 -0.05525 -0.02998 0.22128 1.17422 0.81422 0.73633 0.54087 0.92235 0.88091 0.86866 0.21203 0.06979 0.32615 1.17424 0.81410 0.74496 0.54348 0.88951 0.95722 0.81205 0.05227 0.20805 0.23160 1.17418 0.81435 0.72550 0.70657 0.91072 0.89240 0.93582 0.20250 0.16801 0.22668 1.17444 0.81400 0.78559 0.25893 0.89426 0.83771 0.78752 0.05552 -0.00944 0.20099 1.17450 0.81416 0.78545 0.33836 0.85768 0.92007 0.74075 0.18221 -0.03162 0.20951 1.17418 0.81430 0.72770 0.70371 0.94249 0.86951 0.92740 0.21695 0.15854 0.21024 1.17436 0.81428 0.75072 0.68783 0.77147 0.88823 0.97160 0.10218 0.16907 0.18350 1.17437 0.81430 0.75240 0.67401 0.67513 0.97315 0.97829 0.06924 0.19146 0.20599 0.51142 0.22410 0.50160 0.19205 0.50657 0.24894 0.51030 0.26323 0.50657 0.24893 0.50768 0.24149 0.50564 0.25971 0.50567 0.25968 0.51112 0.26198 0.51240 0.23776 0.51112 0.26196 0.51360 0.25620 0.51038 0.25158 0.51038 0.25158 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 29 30 31 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.207024 -0.254404 -0.257916 -0.077005 -0.039961 -0.070040 0.350785 0.223082 0.203103 -0.545534 -0.427491 -0.756734 0.200461 0.008921 -0.745015 -0.513246 -0.508338 0.264481 0.306351 0.244491 0.226468 0.244494 0.250827 0.234652 0.234655 0.226898 0.249837 0.226921 0.230199 0.238037 0.238045 0.00000 -7.88092040e-01 6.28182556e-01 5.41043449e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0031 1.5967 0.0138 2.5617 -71.2602 -93.4703 -101.1577 -5.9075 -0.1013 0.0423 17.3692 -4.8409 -12.5283 -5.9075 -0.1013 0.0423 -9.2517 17.1444 0.3746 -26.7519 -1.0204 0.2231 5.9973 -2.4197 0.2934 -0.1218 -4026.3355 -1773.3963 -126.7916 -207.5523 4.0660 -22.0535 -1.2898 6.6248 -1.5703 -924.8659 -813.2866 -336.5986 0.5925 1.5799 6.4980 0 -795.9647298 7.913E-9 1.358E-5 12.9135527,-3.5990619,-9.3144908,-4.3920505,-0.0753437,0.0314763 C01 [X(C11H14N4O2)] -0.788092 0.6281826 0.0054104 @ 0.000009841 -0.000010557 -0.000000480 -0.000004243 0.000007582 0.000000083 -0.000001626 0.000018971 -0.000002153 0.000007395 -0.000015961 -0.000000984 -0.000033047 -0.000001782 0.000007498 -0.000024776 0.000001128 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AuxInfo=1/0/N:12,15,17,16,10,11,9,14,8,13,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31OONN2N2N2C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;;;s1s3;s3s5;s4;s7s9;s8;s9;s2s6s11;s5s6;s14;s1;s2;s10;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000211219 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:12,15,17,16,10,11,9,14,8,13,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31OONN2N2N2C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;;;s1s3;s3s5;s4;s7s9;s8;s9;s2s6s11;s5s6;s14;s1;s2;s10;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22023.inp" -scrdir="/scratch/" chk=000211219-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 000211219 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000138 0.000029 0.015590 0.004256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.477568e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.5173290736 198 464 198 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 31 31 31 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 0 0 0 220.1432999999999 AuxInfo=1/0/N:12,15,17,16,10,11,9,14,8,13,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31OONN2N2N2C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;;;s1s3;s3s5;s4;s7s9;s8;s9;s2s6s11;s5s6;s14;s1;s2;s10;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.675432 0.000000 2.423761 4.825227 0.000000 3.623401 5.010031 1.419026 0.000000 2.825951 4.144466 2.382669 3.667052 0.000000 5.250137 2.368030 4.187816 5.023469 2.427853 0.000000 1.373725 6.161613 1.402027 2.321937 2.983588 5.210791 0.000000 3.064986 3.642580 1.418171 2.428066 1.369214 2.769894 2.571540 0.000000 3.619163 6.367771 2.198860 1.357884 4.577120 6.252826 2.261007 3.531223 0.000000 2.531008 7.015805 2.254727 2.315147 4.320919 6.405936 1.403534 3.654012 1.434918 0.000000 4.459861 2.385004 2.442288 2.771082 2.443177 2.444810 3.798954 1.409731 4.103331 4.637785 0.000000 5.061878 7.260178 3.644180 2.484926 6.024167 7.505665 3.733041 4.883132 1.505364 2.639583 5.192042 0.000000 5.347913 1.381552 3.697098 4.184109 2.763034 1.360318 4.953675 2.385140 5.507732 5.944796 1.414918 6.603013 0.000000 4.112443 3.596578 3.614820 4.752477 1.361616 1.372837 4.342972 2.324418 5.805419 5.664301 2.750234 7.198319 2.321787 0.000000 4.665650 4.826129 4.839845 6.101053 2.457566 2.458100 5.270189 3.703742 7.031035 6.661986 4.258329 8.481618 3.694718 1.508110 0.000000 1.474273 8.147729 3.716560 4.694338 4.257250 6.684535 2.392840 4.525884 4.298142 2.922034 5.907562 5.551980 6.822159 5.487432 5.830944 0.000000 7.730833 1.479434 6.120125 6.442425 5.002675 2.722688 7.391997 4.822626 7.796583 8.354423 3.729815 8.731849 2.438324 4.095512 4.970295 9.200397 0.000000 2.977795 8.099274 3.312795 3.356243 5.220976 7.409487 2.237706 4.686702 2.261035 1.086626 5.718704 3.025306 7.009811 6.580678 7.458936 2.807051 9.428102 0.000000 5.020324 2.649919 2.703007 2.435683 3.429470 3.432968 4.100907 2.190945 3.781886 4.631861 1.088109 4.610453 2.202295 3.838335 5.346435 6.396372 4.122284 5.712004 0.000000 5.656149 7.218943 4.062486 2.814685 6.375360 7.666617 4.324204 5.174599 2.163101 3.353519 5.308097 1.104582 6.682887 7.474353 8.805393 6.218337 8.688437 3.779329 4.621512 0.000000 5.306046 8.301206 4.347234 3.393541 6.711968 8.391729 4.095452 5.687667 2.157719 2.775050 6.157374 1.102338 7.572236 7.960050 9.155688 5.502124 9.764766 2.738747 5.653958 1.788675 0.000000 5.658471 7.210009 4.060788 2.810531 6.374222 7.661841 4.325833 5.171239 2.163003 3.356850 5.301158 1.104538 6.676057 7.472009 8.804500 6.222723 8.679983 3.784956 4.611956 1.780064 1.788780 0.000000 4.053278 5.709270 4.769779 6.136260 2.521806 3.372765 4.900855 3.887710 6.887138 6.302517 4.749835 8.380219 4.468327 2.147593 1.099562 5.044308 5.997836 6.981164 5.816194 8.776295 8.940608 8.777581 0.000000 5.391323 5.017410 5.516860 6.730983 3.191341 2.756675 5.984566 4.345732 7.693265 7.360750 4.754367 9.122476 4.033593 2.156918 1.104819 6.525025 4.964927 8.160557 5.821402 9.506874 9.815735 9.337608 1.801617 0.000000 5.397285 5.015439 5.519396 6.732420 3.193348 2.754802 5.988782 4.347490 7.695609 7.364608 4.754842 9.124162 4.032535 2.157032 1.104749 6.531807 4.961518 8.165037 5.821888 9.339746 9.819088 9.505904 1.801921 1.775612 0.000000 2.132684 8.577058 4.034508 4.834601 4.841986 7.237644 2.699275 4.971509 4.270243 2.892154 6.300164 5.388143 7.288336 6.093040 6.499082 1.106410 9.679630 2.575320 6.695002 6.202120 5.225410 5.941610 5.742926 7.073469 7.303707 0.000000 2.052771 8.544121 4.472164 5.598366 4.464015 6.832429 3.277913 5.029432 5.334800 3.993242 6.438853 6.631127 7.178172 5.534539 5.586372 1.098824 9.466183 3.900540 7.061338 7.278802 6.600920 7.282985 4.662498 6.243721 6.251506 1.809787 0.000000 2.132623 8.578582 4.034611 4.834905 4.840825 7.237806 2.699270 4.971701 4.270552 2.892482 6.301344 5.388349 7.289302 6.092214 6.497388 1.106398 9.680913 2.575699 6.696809 5.935729 5.227518 6.206432 5.739494 7.296205 7.078870 1.811894 1.809778 0.000000 8.651253 2.047851 6.872554 7.008795 5.991711 3.793480 8.201033 5.660466 8.364709 9.060325 4.432851 9.157926 3.303666 5.162837 6.069922 10.125408 1.099627 10.144755 4.593582 9.039099 10.225907 9.029408 7.095056 6.042312 6.038835 10.571232 10.449933 10.572862 0.000000 7.772921 2.134091 6.347816 6.794147 5.013074 2.695729 7.549351 5.010861 8.126080 8.582888 4.074415 9.132090 2.745853 3.993639 4.685242 9.220917 1.102931 9.637230 4.590578 9.212024 10.136113 9.029218 5.731404 4.445135 4.786599 9.644411 9.411841 9.812579 1.817793 0.000000 7.773938 2.134083 6.347442 6.793093 5.012561 2.695383 7.549608 5.010521 8.125338 8.582898 4.074205 9.130844 2.745623 3.993152 4.684878 9.222258 1.102929 9.637475 4.590428 9.034787 10.136142 9.202330 5.730249 4.790538 4.441541 9.812771 9.413641 9.646656 1.817799 1.794961 0.000000 C11H14N4O2 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 0 0 0 220.1432999999999 AuxInfo=1/0/N:12,15,17,16,10,11,9,14,8,13,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:31OONN2N2N2C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHH/rB:;;s3;;;s1s3;s3s5;s4;s7s9;s8;s9;s2s6s11;s5s6;s14;s1;s2;s10;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7422891 0.2862579 0.2076863 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= 8515 NPrTT= 43764 LenC2= 7561 LenP2D= 24541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.64D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -795.668242719223 -795.689009396146 -0.020766676923 -795.913601244658 -0.224591848512 -795.929077027075 -0.015475782418 -795.960670605653 -0.031593578577 -795.964340475189 -0.003669869536 -795.964677840508 -0.000337365319 -795.964698444489 -0.000020603981 -795.964702795111 -0.000004350623 -795.964749126642 -0.000046331530 -795.964749287681 -0.000000161039 -795.964749334473 -0.000000046791 -795.964749428606 -0.000000094134 -795.964749438047 -0.000000009441 -795.964749439032 -0.000000000985 -795.964749439073 -0.000000000041 -795.964749439072 0.000000000001 -795.964749439 17 7.923951724142e+02 -4.208296029417e+03 1.444418778490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 4.46D+02 1.17D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.87D+02 2.77D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 9.56D-01 7.76D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 5.65D-04 1.93D-03. 67 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 9.86D-08 2.49D-05. 14 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 4.96D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.01D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.935 -1.412 180.081 0.014 0.003 81.152 397.087 10.116 345.213 0.034 0.052 127.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1639.700S 2017-11-20T01:25:27.000+01:00 -18.80935 -18.79896 -14.07919 -14.01157 -13.99683 -13.99458 -10.00147 -9.99995 -9.99104 -9.97440 -9.95967 -9.94277 -9.93507 -9.91008 -9.90100 -9.89499 -9.88533 -0.99918 -0.98373 -0.95505 -0.90266 -0.82046 -0.77106 -0.73223 -0.70875 -0.66489 -0.65740 -0.65364 -0.63947 -0.58320 -0.56178 -0.53526 -0.50938 -0.49740 -0.47912 -0.44972 -0.43351 -0.43314 -0.41774 -0.41247 -0.40227 -0.40178 -0.39348 -0.38526 -0.37722 -0.36678 -0.36582 -0.35623 -0.34468 -0.34318 -0.34032 -0.30893 -0.29929 -0.29352 -0.28999 -0.26447 -0.24696 -0.23352 -0.22278 -0.20902 -0.20076 -0.19338 -0.06794 -0.04767 -0.00410 0.02557 0.03364 0.04875 0.07891 0.08987 0.09324 0.10295 0.10983 0.11381 0.11733 0.13609 0.14460 0.15110 0.15823 0.16067 0.16571 0.17358 0.18011 0.18282 0.18390 0.18521 0.19164 0.19447 0.19854 0.20166 0.21686 0.22258 0.22539 0.23171 0.24312 0.24995 0.25602 0.25810 0.26111 0.26993 0.27742 0.27752 0.28961 0.30516 0.30842 0.31247 0.31848 0.32351 0.33386 0.35178 0.35325 0.35773 0.37186 0.37785 0.38834 0.39400 0.40182 0.41619 0.42203 0.42549 0.44398 0.45687 0.46226 0.48398 0.48406 0.49343 0.52105 0.53345 0.55870 0.56372 0.57171 0.60401 0.62350 0.64312 0.65040 0.66037 0.66720 0.68965 0.69113 0.71541 0.73174 0.75475 0.77684 0.78795 0.81072 0.82497 0.83080 0.86343 0.87029 0.87844 0.89347 0.93059 0.93951 0.94965 0.97406 0.99626 1.03251 1.03768 1.05621 1.05817 1.06911 1.07096 1.07656 1.08176 1.08842 1.10133 1.13395 1.15016 1.16839 1.22575 1.27059 1.28027 1.28861 1.32084 1.36326 1.42097 1.42872 1.48573 1.49801 1.76789 1.77363 22.33624 22.38375 22.45777 22.49328 22.50922 22.52050 22.53264 22.63307 22.63871 22.71087 22.71639 31.48322 31.53123 31.54412 31.56231 41.53907 41.54600 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 29 30 31 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.206989 -0.254401 -0.257929 -0.076993 -0.039886 -0.070003 0.350719 0.223024 0.203104 -0.545511 -0.427420 -0.756735 0.200406 0.008807 -0.744989 -0.513292 -0.508303 0.264493 0.306355 0.244489 0.226467 0.244493 0.250817 0.234655 0.234659 0.226917 0.249844 0.226942 0.230191 0.238029 0.238037 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 N N N N C C C C C C C C C C C -0.206989 -0.254401 -0.257929 -0.076993 -0.039886 -0.070003 0.350719 0.223024 0.203104 -0.281018 -0.121065 -0.041285 0.200406 0.008807 -0.024859 0.190411 0.197954 0.00000 8.05924647e-01 6.05263514e-01 -2.01713015e-03 2.35934558e+02 -1.41243966e+00 1.80080734e+02 1.35122051e-02 3.28467304e-03 8.11523356e+01 -98.9222 0.0006 0.0007 0.0009 1.6037 5.0691 8.5851 19.5249 56.6273 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 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|A|A|A|A|A|A|A|A|A -98.9196 19.3593 56.6254 64.2836 93.3295 100.5570 120.2933 131.7851 170.1885 173.0899 190.9950 198.4524 222.6433 226.1856 237.5572 251.2903 285.2718 358.6245 394.3751 401.9845 466.5457 547.5748 572.2155 585.1860 597.5082 631.9813 632.8919 664.7318 677.9039 723.8782 761.0439 779.9035 824.8019 893.2633 912.4515 936.8040 951.9502 972.6610 983.0924 1011.8474 1026.9880 1044.5248 1050.6942 1069.4325 1111.3853 1113.2420 1114.2440 1147.8071 1151.7162 1165.2707 1198.2102 1282.7268 1316.0868 1346.5720 1370.7551 1394.3039 1399.6543 1404.8616 1414.1409 1431.1528 1447.9687 1450.9208 1459.3990 1460.2806 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