Gaussian 09 GINC-KIMIK2025 CBGUSER 000201986 EM64L-G09RevD.01 8-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 248.15009999999984 0 1 AuxInfo=1/0/N:18,17,13,10,11,12,15,16,8,14,9,7,19,5,6,1,2,3,4/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s7;s8;s8;s9;s6;s11s14;s12s14;s10;s13s17;s1s2s9;s5;s10;s11;s12;s13;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30227.inp" -scrdir="/scratch/" chk=000201986.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201986 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 29 19 6 6 7 8 20 14 9 10 11 12 13 19 17 21 15 22 16 23 18 24 15 16 25 26 18 27 28 1.3741 0.9991 1.2205 1.2216 1.222 1.4104 1.4117 1.0448 1.4677 1.4238 1.4151 1.4199 1.4127 1.4115 1.4639 1.3883 1.0906 1.3857 1.0905 1.389 1.0905 1.3873 1.0963 1.409 1.4061 1.0972 1.0972 1.4054 1.0928 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 7 8 3 3 4 5 5 9 5 5 11 7 7 13 7 7 17 8 8 15 8 8 16 9 9 18 6 6 15 11 11 14 12 12 14 10 10 18 13 13 17 1 1 2 1 5 5 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 19 19 19 29 8 20 20 4 14 14 9 10 10 11 12 12 13 19 19 17 21 21 15 22 22 16 23 23 18 24 24 15 16 16 14 25 25 14 26 26 18 27 27 17 28 28 2 9 9 111.8071 126.9031 116.6998 116.2136 124.5199 117.7765 117.7035 119.1815 121.7171 119.0376 116.8362 123.1389 119.9827 119.2727 121.2669 119.4591 120.2755 120.1026 119.5907 119.8938 120.302 119.8024 119.8138 120.662 119.493 120.9872 118.5374 120.4753 119.6557 119.7028 120.6403 119.7417 120.8869 119.3711 119.9042 120.6843 119.4101 120.8489 119.6481 119.5015 119.5344 120.4695 119.994 118.5289 112.8566 128.6121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 29 29 8 8 20 20 7 7 20 20 3 3 4 4 5 5 10 10 5 5 9 9 5 5 12 12 5 5 11 11 7 7 19 19 7 7 13 13 7 7 21 21 8 8 22 22 8 8 23 23 9 9 24 24 6 6 16 16 6 6 15 15 10 10 27 27 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 18 18 18 18 2 9 9 10 9 10 11 12 11 12 15 16 15 16 13 19 13 19 17 21 17 21 15 22 15 22 16 23 16 23 18 24 18 24 1 2 1 2 18 27 18 27 14 25 14 25 14 26 14 26 17 28 17 28 11 25 11 25 12 26 12 26 13 28 13 28 -0.1855 -179.6711 158.0256 -24.9073 -16.8362 160.2309 160.5805 -21.7879 -24.5361 153.0956 0.313 -179.2861 -179.5999 0.801 179.4045 -0.1811 2.258 -177.3275 -179.1705 -1.2081 -2.0994 175.8631 179.2637 -1.2154 1.5532 -178.926 -179.1143 -1.1575 -1.5541 176.4027 -0.795 179.2654 178.7981 -1.1415 -172.4063 8.172 8.0089 -171.4127 0.4526 179.9986 -177.5203 2.0257 -0.3602 179.443 -179.8835 -0.0802 0.3664 179.9362 -177.6145 1.9553 -0.8626 179.6671 179.0758 -0.3945 179.5689 -0.2374 -0.8358 179.3579 -179.5699 0.8548 0.835 -178.7403 1.0467 -179.4805 -178.5 0.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 7748 LenP2D= 25595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.76D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00745 0.00813 0.01372 0.01617 0.01636 0.01686 0.01790 0.01819 0.01888 0.01985 0.02028 0.02033 0.02039 0.02046 0.02063 0.02088 0.02103 0.02124 0.02139 0.02143 0.02158 0.02182 0.02212 0.04391 0.06302 0.09439 0.15543 0.15827 0.15980 0.15996 0.15998 0.15999 0.16000 0.16009 0.16108 0.16132 0.21011 0.21964 0.22075 0.22472 0.22732 0.23359 0.24258 0.24751 0.24977 0.24998 0.25001 0.25084 0.25513 0.28642 0.31559 0.33997 0.34011 0.34128 0.34486 0.34726 0.34747 0.34775 0.34992 0.36256 0.37960 0.40221 0.40455 0.41014 0.41724 0.42641 0.43793 0.43921 0.43941 0.44622 0.44985 0.45903 0.46375 0.47346 0.47723 0.49278 0.50106 0.64755 0.69481 0.93159 0.94603 RFO step: Lambda=-1.04155719D-06. 1 2 3 0.00188391 0.00000255 0.00000000 0.00000093 0.00000024 0.00000024 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 D65 D66 2.63612 1.87953 2.40488 2.44818 2.44864 2.64605 2.65427 1.96394 2.77689 2.73336 2.69620 2.70142 2.69844 2.68920 2.78061 2.65433 2.06370 2.64648 2.07040 2.65149 2.06386 2.65101 2.06573 2.67496 2.67182 2.06536 2.06592 2.68156 2.07056 2.06706 1.89727 2.27009 1.97089 2.03887 2.15977 2.06151 2.06190 2.07850 2.14358 2.05993 2.04353 2.16569 2.07239 2.09081 2.10296 2.08922 2.10886 2.09042 2.08268 2.11210 2.07909 2.09194 2.10163 2.10095 2.07906 2.11544 2.05967 2.10805 2.08560 2.08482 2.11268 2.07879 2.12251 2.08184 2.08840 2.11626 2.07839 2.11395 2.07666 2.09247 2.07627 2.10312 2.10359 2.09287 1.99263 2.19765 0.00511 -3.12848 2.86700 -0.32791 -0.18268 2.90560 2.79967 -0.40310 -0.43679 2.64363 0.01409 -3.11364 -3.12662 0.02883 3.13661 0.01669 0.04577 -3.07415 -3.12787 -0.03996 -0.03905 3.04886 3.10467 -0.04852 0.02085 -3.13234 -3.10182 -0.02040 -0.02234 3.05908 -0.01584 3.13387 3.10426 -0.02922 -3.06076 0.08939 0.10248 -3.03055 0.00192 3.12823 -3.08623 0.04009 0.00043 3.13220 -3.12947 0.00230 0.00265 3.12663 -3.07952 0.04446 -0.02181 3.14118 3.11144 -0.00875 3.13483 0.00283 -0.02086 3.13033 -3.13631 0.02251 0.01937 -3.10500 0.02912 -3.13388 -3.09706 0.02312 -0.00006 0.00002 0.00013 0.00005 0.00005 -0.00002 -0.00012 0.00008 0.00016 0.00022 0.00002 -0.00001 0.00005 -0.00012 0.00001 -0.00004 -0.00003 -0.00005 0.00000 -0.00003 -0.00001 -0.00007 0.00004 -0.00011 -0.00012 0.00001 0.00001 -0.00007 0.00000 0.00000 -0.00003 0.00012 -0.00005 -0.00007 0.00000 0.00000 0.00000 0.00018 -0.00006 -0.00012 -0.00007 0.00009 -0.00002 0.00001 0.00029 -0.00030 0.00005 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00005 -0.00003 -0.00001 -0.00007 -0.00007 0.00014 -0.00006 0.00001 0.00005 -0.00007 0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00011 0.00020 -0.00002 0.00004 -0.00001 0.00000 -0.00004 -0.00003 -0.00005 -0.00006 -0.00002 -0.00002 0.00007 0.00008 -0.00008 -0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 0.00003 -0.00007 0.00010 0.00010 0.00012 0.00003 0.00002 0.00014 -0.00007 0.00000 -0.00003 0.00002 -0.00009 -0.00009 -0.00002 0.00001 0.00007 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00012 -0.00008 -0.00003 -0.00004 -0.00006 -0.00002 -0.00001 -0.00021 -0.00012 0.00007 -0.00002 0.00006 -0.00003 -0.00003 0.00021 -0.00014 -0.00007 0.00003 0.00000 -0.00002 0.00008 0.00003 -0.00011 0.00004 -0.00010 0.00007 0.00004 -0.00005 0.00001 0.00003 -0.00006 0.00004 -0.00003 0.00002 0.00001 -0.00011 -0.00011 0.00021 -0.00014 0.00007 0.00007 -0.00013 0.00007 0.00006 -0.00003 0.00001 0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00016 0.00014 -0.00012 0.00069 -0.00214 -0.00212 -0.00119 -0.00117 0.00064 0.00090 -0.00034 -0.00008 -0.00012 -0.00015 -0.00013 -0.00016 -0.00008 -0.00027 -0.00010 -0.00029 0.00007 0.00011 0.00010 0.00014 0.00016 0.00014 -0.00008 -0.00011 -0.00016 0.00001 0.00011 0.00027 0.00002 -0.00012 0.00021 0.00007 0.00036 0.00123 0.00016 0.00104 -0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00002 0.00005 -0.00004 0.00001 -0.00020 -0.00015 0.00006 -0.00001 0.00020 0.00014 0.00005 0.00002 0.00008 0.00004 -0.00002 -0.00008 -0.00005 -0.00010 -0.00006 0.00001 -0.00011 -0.00005 -0.00026 -0.00002 0.00030 -0.00006 -0.00006 -0.00027 -0.00032 0.00017 -0.00010 0.00056 0.00006 0.00005 0.00007 -0.00009 0.00009 -0.00005 -0.00010 -0.00024 0.00003 -0.00015 -0.00002 -0.00012 0.00005 0.00000 -0.00007 0.00009 0.00009 -0.00006 0.00003 0.00001 0.00015 0.00076 -0.00031 -0.00022 -0.00016 0.00008 0.00008 0.00014 0.00016 -0.00027 -0.00032 0.00029 -0.00001 -0.00006 0.00085 -0.00079 0.00015 0.00018 -0.00035 0.00000 0.00012 -0.00012 -0.00002 0.00030 -0.00033 0.00019 -0.00017 -0.00002 -0.00004 -0.00003 0.00006 -0.00002 -0.00010 0.00011 -0.00002 -0.00012 0.00014 0.00006 -0.00004 -0.00002 -0.00009 0.00007 0.00002 -0.00039 0.00000 0.00039 -0.00023 -0.00046 0.00380 0.00455 0.00065 0.00140 -0.00398 -0.00476 -0.00073 -0.00151 0.00070 0.00098 -0.00058 -0.00030 0.00127 0.00123 0.00054 0.00050 -0.00090 -0.00150 -0.00015 -0.00075 -0.00029 -0.00053 0.00044 0.00020 0.00048 -0.00058 -0.00033 -0.00139 -0.00046 -0.00015 -0.00040 -0.00009 -0.00097 -0.00122 -0.00103 -0.00127 -0.00035 -0.00024 0.00023 0.00034 -0.00017 -0.00017 0.00006 0.00006 -0.00003 -0.00026 0.00099 0.00076 -0.00004 0.00014 -0.00035 -0.00018 0.00008 0.00008 -0.00021 -0.00020 0.00002 0.00025 0.00031 0.00053 0.00045 0.00027 0.00034 0.00016 -0.00020 0.00001 0.00022 0.00004 0.00004 -0.00015 -0.00029 0.00018 0.00004 0.00049 0.00006 0.00001 0.00009 -0.00017 0.00001 -0.00007 -0.00009 -0.00017 0.00002 -0.00011 -0.00003 -0.00014 0.00007 -0.00012 -0.00016 0.00005 0.00006 -0.00012 0.00001 0.00000 -0.00006 0.00064 -0.00024 -0.00025 -0.00010 0.00005 0.00005 0.00035 0.00002 -0.00034 -0.00029 0.00029 -0.00002 0.00002 0.00089 -0.00090 0.00019 0.00007 -0.00029 0.00004 0.00007 -0.00011 0.00000 0.00024 -0.00029 0.00016 -0.00015 -0.00001 -0.00015 -0.00013 0.00028 -0.00015 -0.00002 0.00018 -0.00015 -0.00005 0.00020 0.00004 -0.00003 -0.00001 -0.00008 0.00003 0.00005 -0.00037 -0.00017 0.00054 -0.00036 0.00023 0.00166 0.00243 -0.00054 0.00024 -0.00333 -0.00386 -0.00107 -0.00159 0.00058 0.00083 -0.00070 -0.00045 0.00119 0.00095 0.00044 0.00021 -0.00083 -0.00139 -0.00004 -0.00061 -0.00013 -0.00039 0.00035 0.00009 0.00032 -0.00057 -0.00022 -0.00111 -0.00044 -0.00028 -0.00019 -0.00002 -0.00062 0.00001 -0.00087 -0.00023 -0.00037 -0.00021 0.00018 0.00034 -0.00018 -0.00015 0.00008 0.00011 -0.00008 -0.00025 0.00078 0.00061 0.00002 0.00013 -0.00015 -0.00004 0.00013 0.00010 -0.00013 -0.00016 0.00000 0.00017 0.00026 0.00043 0.00039 0.00028 0.00023 0.00012 2.63592 1.87955 2.40510 2.44822 2.44868 2.64591 2.65398 1.96413 2.77694 2.73385 2.69626 2.70143 2.69853 2.68902 2.78062 2.65426 2.06361 2.64632 2.07042 2.65138 2.06383 2.65086 2.06581 2.67485 2.67166 2.06542 2.06598 2.68143 2.07057 2.06705 1.89721 2.27074 1.97065 2.03862 2.15967 2.06156 2.06195 2.07885 2.14360 2.05959 2.04324 2.16598 2.07236 2.09083 2.10384 2.08832 2.10905 2.09049 2.08239 2.11214 2.07916 2.09183 2.10163 2.10120 2.07877 2.11560 2.05952 2.10804 2.08546 2.08468 2.11296 2.07864 2.12248 2.08202 2.08825 2.11621 2.07859 2.11399 2.07663 2.09247 2.07619 2.10315 2.10364 2.09250 1.99247 2.19818 0.00475 -3.12826 2.86866 -0.32548 -0.18321 2.90584 2.79633 -0.40696 -0.43786 2.64204 0.01467 -3.11281 -3.12733 0.02838 3.13779 0.01764 0.04621 -3.07394 -3.12869 -0.04135 -0.03910 3.04825 3.10454 -0.04892 0.02121 -3.13225 -3.10150 -0.02097 -0.02257 3.05797 -0.01628 3.13360 3.10407 -0.02924 -3.06138 0.08941 0.10162 -3.03078 0.00154 3.12802 -3.08605 0.04043 0.00025 3.13205 -3.12939 0.00241 0.00257 3.12638 -3.07874 0.04507 -0.02179 3.14131 3.11129 -0.00879 3.13495 0.00292 -0.02099 3.13017 -3.13631 0.02268 0.01963 -3.10457 0.02951 -3.13360 -3.09683 0.02324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000065 0.008493 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.162457e-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 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 29 19 6 6 7 8 20 14 9 10 11 12 13 19 17 21 15 22 16 23 18 24 15 16 25 26 18 27 28 1.395 0.9946 1.2726 1.2955 1.2958 1.4002 1.4046 1.0393 1.4695 1.4464 1.4268 1.4295 1.428 1.4231 1.4714 1.4046 1.0921 1.4005 1.0956 1.4031 1.0921 1.4029 1.0931 1.4155 1.4139 1.0929 1.0932 1.419 1.0957 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 19 7 7 8 3 3 4 5 5 9 5 5 11 7 7 13 7 7 17 8 8 15 8 8 16 9 9 18 6 6 15 11 11 14 12 12 14 10 10 18 13 13 17 1 1 2 1 5 5 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 19 19 19 29 8 20 20 4 14 14 9 10 10 11 12 12 13 19 19 17 21 21 15 22 22 16 23 23 18 24 24 15 16 16 14 25 25 14 26 26 18 27 27 17 28 28 2 9 9 108.7058 130.0668 112.9237 116.8184 123.7459 118.116 118.1381 119.089 122.818 118.0253 117.0858 124.085 118.739 119.7945 120.4906 119.7034 120.8288 119.7721 119.3285 121.0143 119.1232 119.8591 120.4145 120.3757 119.1214 121.2057 118.0104 120.7823 119.4963 119.4512 121.0477 119.1061 121.6108 119.2808 119.6567 121.2529 119.0828 121.1203 118.984 119.8899 118.9617 120.4997 120.5271 119.9126 114.1696 125.916 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 D65 29 29 8 8 20 20 7 7 20 20 3 3 4 4 5 5 10 10 5 5 9 9 5 5 12 12 5 5 11 11 7 7 19 19 7 7 13 13 7 7 21 21 8 8 22 22 8 8 23 23 9 9 24 24 6 6 16 16 6 6 15 15 10 10 27 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 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-177.9033 1.6682 -179.5583 -177.4486 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15009999999984 AuxInfo=1/0/N:18,17,13,10,11,12,15,16,8,14,9,7,19,5,6,1,2,3,4/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s7;s8;s8;s9;s6;s11s14;s12s14;s10;s13s17;s1s2s9;s5;s10;s11;s12;s13;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231472 0.000000 10.357703 8.439231 0.000000 10.348502 8.738252 2.162708 0.000000 4.228152 2.723018 6.319543 6.343795 0.000000 9.733956 7.966117 1.221565 1.221984 5.670013 0.000000 3.691599 2.980093 7.434841 7.155782 1.410396 6.653694 0.000000 5.568859 3.938539 4.949467 4.947066 1.411724 4.259993 2.524546 0.000000 2.365078 2.421207 8.707787 8.481549 2.444291 7.961882 1.423777 3.760091 0.000000 4.807702 4.383504 7.543331 6.957317 2.467857 6.640995 1.415112 3.044777 2.446545 0.000000 6.379115 4.420356 4.122375 4.721412 2.412214 3.756404 3.738991 1.419867 4.850303 4.346503 0.000000 6.355749 5.029620 4.724232 4.123959 2.483768 3.758968 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2.483448 6.962511 6.359297 6.422477 4.270176 3.764012 0.000000 3.834853 1.939756 6.663408 6.962881 1.044778 6.166821 2.098799 2.094646 2.611709 3.364409 2.577667 3.354699 4.009243 4.725630 3.946024 4.492068 4.513619 4.780576 2.477880 0.000000 5.796821 5.087019 6.765212 6.101455 2.715774 5.838132 2.177128 2.780932 3.438267 1.090552 3.996559 2.524413 3.890878 4.576341 4.744636 3.597876 2.147528 3.413253 4.686579 3.714427 0.000000 6.143354 4.032067 4.786810 5.683890 2.626855 4.632702 3.999150 2.183536 4.901087 4.819294 1.090537 3.442234 6.249078 3.406954 2.147431 3.903653 6.166957 6.789312 4.818592 2.373498 4.625809 0.000000 6.099881 5.142317 5.682447 4.782345 2.751464 4.630497 2.816550 2.180815 4.032693 2.532161 3.445082 1.090455 4.756774 3.405663 3.906471 2.147034 3.582622 4.580940 4.962094 3.718962 2.135253 4.350090 0.000000 2.302020 3.887868 10.821723 10.441983 4.603052 10.019225 3.433085 5.886687 2.161588 3.897433 7.011500 6.323584 1.096254 8.581528 8.276987 7.706980 3.412736 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85946 0.94785 0.88161 1.11832 1.09557 1.25578 0.33247 0.31872 0.49655 1.13241 0.85928 0.96534 0.85203 1.19225 1.16723 1.06094 0.36087 0.30035 0.38336 1.13259 0.85895 0.98050 0.90585 1.21266 1.07779 1.06279 0.33984 0.29842 0.32872 1.13259 0.85895 0.98045 0.90547 1.33532 0.99366 1.02439 0.41263 0.24882 0.30596 1.15908 0.83115 0.81283 0.78649 0.95121 1.01428 1.15896 0.11367 0.22849 0.46176 1.15948 0.83053 0.90025 0.55662 1.03195 0.97485 0.98084 0.18494 0.13228 0.21511 1.17438 0.81391 0.76528 0.34064 0.87305 0.91069 0.79038 -0.08734 -0.06654 0.16035 1.17441 0.81406 0.77008 0.32201 0.83453 0.89961 0.83515 -0.08119 -0.07198 0.01380 1.17421 0.81392 0.74637 0.44911 0.92221 0.88615 0.85028 -0.09486 -0.02645 0.24261 1.17429 0.81407 0.75084 0.51916 0.95059 0.90280 0.79762 0.17669 0.04928 0.24642 1.17431 0.81408 0.74735 0.56057 0.92147 0.88883 0.83399 0.08992 0.18376 0.21071 1.17429 0.81407 0.74886 0.53285 0.93619 0.88365 0.83159 0.08592 0.16039 0.18985 1.17439 0.81397 0.75684 0.55911 0.94424 0.93388 0.73666 0.16696 -0.00336 0.21218 1.17432 0.81401 0.76424 0.35301 0.78730 0.91841 0.89555 -0.04221 -0.08737 0.07664 1.17437 0.81403 0.75573 0.54818 0.94763 0.86928 0.80520 0.11222 0.14284 0.18037 1.17437 0.81401 0.75409 0.56680 0.92869 0.87824 0.81518 0.09560 0.16805 0.18746 1.17442 0.81408 0.75950 0.52884 0.91720 0.95145 0.74151 -0.03659 0.15000 0.22159 1.17434 0.81415 0.75194 0.52072 0.92425 0.93090 0.78110 0.07606 0.03805 0.23665 1.17453 0.81381 0.80618 0.18412 0.79374 0.94277 0.75138 0.08865 0.14088 0.15358 0.46692 0.16752 0.51550 0.19990 0.51503 0.23215 0.51522 0.19905 0.50996 0.20908 0.50607 0.21063 0.50622 0.21070 0.51648 0.24448 0.51737 0.24039 0.46655 0.14287 -7.2665 0.2215 0.4333 7.2828 -135.3002 -98.0069 -110.0524 -1.6929 3.9840 -0.4512 -20.8470 16.4462 4.4008 -1.6929 3.9840 -0.4512 -319.1669 4.9519 -15.2715 -42.4973 -40.7873 -3.0194 11.9889 -9.6510 -4.4656 -2.8011 -8444.5640 -1226.5222 -265.0699 24.1610 91.3336 -10.1643 73.7839 -6.2908 49.6844 -1225.0600 -1285.2168 -262.9866 83.9518 44.6178 -0.2918 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 0 248.15009999999984 AuxInfo=1/0/N:18,17,13,10,11,12,15,16,8,14,9,7,19,5,6,1,2,3,4/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s7;s8;s8;s9;s6;s11s14;s12s14;s10;s13s17;s1s2s9;s5;s10;s11;s12;s13;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309988 0.000000 10.434941 8.330582 0.000000 10.550790 8.732455 2.285266 0.000000 4.258831 2.660972 6.396079 6.424727 0.000000 9.826014 7.863051 1.295521 1.295766 5.697014 0.000000 3.747594 2.961467 7.558068 7.290642 1.400231 6.731681 0.000000 5.617950 3.847311 5.038667 5.035648 1.404578 4.295051 2.542711 0.000000 2.406640 2.445719 8.830371 8.655145 2.453999 8.059446 1.446430 3.796569 0.000000 4.868060 4.377769 7.756488 7.142894 2.482301 6.790561 1.426767 3.102316 2.463158 0.000000 6.341134 4.244928 4.178192 4.800873 2.417617 3.770535 3.752404 1.429528 4.851340 4.427007 0.000000 6.533625 5.028263 4.807914 4.179949 2.501988 3.775832 3.140631 1.427955 4.499084 3.147979 2.458781 0.000000 2.750980 3.696867 10.032861 9.656231 3.752022 9.178249 2.482503 5.008224 1.423062 2.824601 6.164135 5.482386 0.000000 8.375310 6.447124 2.373185 2.373663 4.227748 1.469469 5.280114 2.825602 6.596446 5.431324 2.427670 2.435348 7.736880 0.000000 7.706739 5.597633 2.778444 3.654225 3.713762 2.492265 4.977071 2.463310 6.167054 5.435028 1.400458 2.838294 7.437660 1.415529 0.000000 7.866638 6.213382 3.651764 2.777343 3.766767 2.490266 4.531142 2.456908 5.892919 4.451220 2.826095 1.403109 6.882017 1.413866 2.463160 0.000000 5.022582 5.155996 9.099817 8.334785 3.757622 8.088465 2.462245 4.497883 2.827514 1.404611 5.824874 4.445253 2.430941 6.770605 6.835460 5.702032 0.000000 4.153071 4.897651 10.164395 9.526468 4.268916 9.203135 2.869213 5.302816 2.462064 2.459031 6.583583 5.473076 1.402852 7.823943 7.735958 6.813586 1.419018 0.000000 1.394974 1.272608 9.073524 9.204294 2.874196 8.460906 2.533199 4.236004 1.471436 3.818342 4.967763 5.212040 2.503073 7.004923 6.337652 6.531126 4.297950 3.798274 0.000000 3.753814 1.786979 6.729367 7.043097 1.039275 6.189614 2.043127 2.090479 2.534886 3.351629 2.590996 3.366753 3.949441 4.747310 3.971561 4.515287 4.497743 4.751529 2.380247 0.000000 5.856849 5.069678 7.010904 6.278164 2.737826 6.002058 2.185326 2.846797 3.457521 1.092065 4.115164 2.579677 3.915015 4.727431 4.907826 3.709621 2.160607 3.440405 4.708042 3.734645 0.000000 6.000039 3.778192 4.839450 5.773760 2.619318 4.654920 3.975421 2.183671 4.837576 4.871363 1.095608 3.449529 6.208380 3.423893 2.165514 3.921672 6.218243 6.805788 4.682166 2.380251 4.732201 0.000000 6.365100 5.214620 5.766930 4.823190 2.776273 4.645177 2.921734 2.192955 4.216086 2.620474 3.453809 1.092146 4.977895 3.420362 3.928854 2.157086 3.736073 4.794916 5.142881 3.732308 2.119633 4.359469 0.000000 2.343790 3.953932 10.971540 10.665789 4.615064 10.154387 3.461155 5.934281 2.163604 3.917460 7.013627 6.486094 1.093139 8.702658 8.328125 7.888461 3.431297 2.175449 2.684056 4.625948 5.007624 6.949906 5.998918 0.000000 8.396644 6.185361 2.436222 3.979864 4.598125 2.693363 5.914860 3.462872 7.031028 6.443920 2.181822 3.930915 8.344074 2.170619 1.092944 3.444409 7.845926 8.711064 7.055411 4.688336 5.930303 2.518865 5.021227 9.192490 0.000000 8.651656 7.142116 3.973490 2.430920 4.674801 2.687510 5.250577 3.456130 6.606471 4.949999 3.918778 2.180723 7.461981 2.167217 3.443345 1.093240 6.056094 7.236940 7.358014 5.485229 4.136276 5.014377 2.502235 8.485321 4.330052 0.000000 6.088779 6.231679 9.427874 8.464963 4.638456 8.358036 3.446662 5.171296 3.922845 2.159859 6.493378 4.886791 3.425073 7.141228 7.368627 5.996727 1.095693 2.182611 5.392807 5.461207 2.470762 6.982184 4.102310 4.341902 8.391856 6.190268 0.000000 4.781082 5.845208 11.188959 10.455563 5.362745 10.196536 3.963013 6.378923 3.453814 3.448590 7.669785 6.472946 2.173038 8.843068 8.804754 7.782214 2.187909 1.093840 4.674880 5.826284 4.339552 7.893107 5.725194 2.517472 9.787196 8.128516 2.520759 0.000000 0.994606 2.354094 10.655823 10.946597 4.745794 10.145726 4.478566 6.048447 3.253395 5.704072 6.588325 7.068968 3.739844 8.720936 7.938473 8.343003 5.967925 5.142644 1.955794 4.058994 6.641393 6.119575 7.010147 3.305962 8.529642 9.180338 7.044558 5.769342 0.000000 0.8986723 0.1614563 0.1398794 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= 201 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 7714 LenP2D= 25421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -910.164123566651 -910.149196912210 0.014926654441 -910.523455114978 -0.374258202768 -910.538151047139 -0.014695932161 -910.581737496313 -0.043586449175 -910.586963581737 -0.005226085424 -910.587595755604 -0.000632173867 -910.587621530323 -0.000025774719 -910.587640324654 -0.000018794331 -910.587644982812 -0.000004658158 -910.587742099445 -0.000097116633 -910.587742154611 -0.000000055166 -910.587742146193 0.000000008418 -910.587742286807 -0.000000140615 -910.587742345099 -0.000000058292 -910.587742347854 -0.000000002755 -910.587742348043 -0.000000000189 -910.587742348051 -0.000000000008 -910.587742348064 -0.000000000013 -910.587742348 19 9.074150648709e+02 -4.738193524032e+03 1.614737912629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.85885640e+00 8.71479628e-02 1.70489877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 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 -0.027971889 -0.002086301 -0.009569429 0.052909412 -0.046188612 0.017924909 0.057934551 -0.065052403 0.045762615 0.028572649 0.076864679 -0.053891342 0.003488887 -0.002255506 0.000498846 -0.070667061 -0.009451410 0.006664459 0.012539159 -0.014236926 0.003784959 -0.017197648 -0.007776460 0.006610487 -0.003134752 0.000945199 -0.000365519 0.009821797 0.000458252 0.001518722 -0.004637993 -0.000328572 -0.000334304 -0.005174306 0.004078092 -0.002643985 -0.011876790 -0.007111466 -0.002314246 -0.010233542 -0.001854804 0.001803140 0.015610930 -0.006091315 0.002985181 0.010916441 0.008518814 -0.006324479 -0.001308031 0.011755509 0.000152669 -0.007332079 0.009548681 -0.001659914 -0.031969669 0.032289123 -0.010435003 -0.002373983 0.010821598 -0.004598625 0.000472356 -0.000173594 0.001080775 -0.002433208 -0.001609283 0.001776791 -0.000303934 -0.000347697 -0.000976228 0.002564763 0.000171898 0.000628462 -0.000762681 0.002097341 -0.001410896 0.000036164 -0.002312884 0.001152344 0.000966466 0.001691101 0.000806803 -0.003258797 0.002155732 -0.000395119 0.004802789 0.005481212 0.001767925 0.076864679 0.020083414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -910.608165751399 -910.608258181455 -0.000092430057 -910.608249239829 0.000008941626 -910.608259652062 -0.000010412233 -910.608308253364 -0.000048601302 -910.608295641284 0.000012612080 -910.608308169318 -0.000012528034 -910.608308848376 -0.000000679059 -910.608308959507 -0.000000111130 -910.608308963956 -0.000000004449 -910.608308964143 -0.000000000187 -910.608308964145 -0.000000000002 -910.608308964142 0.000000000003 -910.608308964 13 9.064275962093e+02 -4.705830570880e+03 1.599171301325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V -18.831978 -18.790398 -18.788113 -18.788016 -14.199857 -14.054470 -10.062293 -9.991508 -9.986972 -9.969408 -9.951378 -9.939999 -9.939445 -9.939375 -9.936713 -9.935690 -9.935516 -9.932972 -9.927861 -1.096040 -1.039867 -0.957520 -0.940410 -0.903413 -0.818288 -0.799884 -0.742866 -0.726359 -0.712317 -0.697598 -0.647530 -0.623761 -0.592566 -0.583126 -0.560806 -0.545891 -0.513527 -0.503230 -0.489188 -0.479366 -0.457892 -0.450702 -0.448300 -0.432470 -0.427931 -0.425419 -0.417343 -0.413052 -0.406188 -0.403956 -0.383392 -0.380491 -0.366055 -0.354048 -0.349544 -0.337564 -0.332159 -0.313618 -0.297318 -0.265245 -0.262259 -0.259664 -0.257084 -0.253650 -0.246932 -0.227523 -0.204212 -0.129821 -0.108613 -0.067632 -0.063505 -0.028344 -0.020200 0.021530 0.059569 0.066531 0.078245 0.088505 0.096376 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1.751668 22.230888 22.286450 22.462949 22.519578 22.543223 22.548391 22.561835 22.595617 22.647719 22.659584 22.687110 22.746250 22.750217 31.355677 31.524845 41.442646 41.459892 41.521446 41.565723 29.116071 29.117199 29.116942 29.117103 22.046900 22.044094 15.956792 15.956277 15.957043 15.954509 15.953393 15.954237 15.954439 15.955749 15.954438 15.954228 15.954482 15.954167 15.955510 2.486947 2.493540 2.792873 2.813795 1.905621 1.572870 1.605589 1.795809 1.675327 1.632345 1.757090 1.901449 1.758040 1.500332 1.694130 1.774891 1.605179 1.294969 1.539802 1.622643 2.338607 1.684479 1.895601 1.886019 1.443312 1.433992 1.600346 1.914556 1.338067 1.459312 1.541193 1.641802 1.336244 1.911199 1.187332 1.666660 1.441810 1.420666 1.286129 2.371682 1.857911 1.550698 1.362611 1.850581 2.039874 2.378152 2.578604 1.599547 2.359135 1.915987 1.422927 1.595003 1.887284 1.864410 1.598112 2.051339 1.697315 1.843288 1.783021 1.804658 2.116384 1.406561 1.639614 1.586005 1.900355 1.496376 1.914538 1.470789 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57.407068 57.392082 57.395973 57.397801 57.399032 57.382946 57.381625 80.066699 80.070272 105.852858 105.851972 105.841344 105.838670 9.064275962093D+02 PT2578.800S Wed Nov 8 07:37:32 2017 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 O O O O 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 -0.438615 -0.274052 -0.198116 -0.198251 -0.517921 0.033144 0.325204 0.489513 0.036456 -0.381736 -0.425000 -0.357667 -0.294864 0.346099 -0.349848 -0.382501 -0.221981 -0.248160 0.150376 0.365562 0.284603 0.252827 0.285727 0.280963 0.283296 0.283076 0.239040 0.242243 0.390582 0.00000 -14.05447 -10.06229 -9.99151 -9.98697 -9.96941 -9.95138 -9.94000 -9.93945 -9.93938 -9.93671 -9.93569 -9.93552 -9.93297 -9.92786 -1.09604 -1.03987 -0.95752 -0.94041 -0.90341 -0.81829 -0.79988 -0.74287 -0.72636 -0.71232 -0.69760 -0.64753 -0.62376 -0.59257 -0.58313 -0.56081 -0.54589 -0.51353 -0.50323 -0.48919 -0.47937 -0.45789 -0.45070 -0.44830 -0.43247 -0.42793 -0.42542 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|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|V|V|V|V|V -18.83198 -18.79040 -18.78811 -18.78802 -14.19986 -14.05447 -10.06229 -9.99151 -9.98697 -9.96941 -9.95138 -9.94000 -9.93945 -9.93938 -9.93671 -9.93569 -9.93552 -9.93297 -9.92786 -1.09604 -1.03987 -0.95752 -0.94041 -0.90341 -0.81829 -0.79988 -0.74287 -0.72636 -0.71232 -0.69760 -0.64753 -0.62376 -0.59257 -0.58313 -0.56081 -0.54589 -0.51353 -0.50323 -0.48919 -0.47937 -0.45789 -0.45070 -0.44830 -0.43247 -0.42793 -0.42542 -0.41734 -0.41305 -0.40619 -0.40396 -0.38339 -0.38049 -0.36606 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0.90529 0.82468 -0.07059 -0.09254 0.04415 1.17424 0.81396 0.74489 0.46689 0.91343 0.87673 0.84947 -0.10061 -0.04396 0.25456 1.17432 0.81409 0.75034 0.52813 0.94653 0.89538 0.79481 0.16028 0.04648 0.25320 1.17434 0.81409 0.74773 0.57277 0.91710 0.88966 0.82110 0.08779 0.17235 0.21550 1.17432 0.81408 0.74889 0.54513 0.92711 0.88504 0.82148 0.07557 0.15099 0.20279 1.17441 0.81399 0.75727 0.56663 0.94255 0.92959 0.72973 0.15586 0.00784 0.21662 1.17435 0.81404 0.76512 0.35773 0.77731 0.92228 0.88642 -0.07310 -0.11079 0.10234 1.17439 0.81405 0.75664 0.55383 0.93999 0.87923 0.79278 0.11004 0.13805 0.18673 1.17439 0.81402 0.75525 0.57042 0.92463 0.88542 0.80161 0.09929 0.15876 0.18996 1.17445 0.81409 0.76007 0.53967 0.91261 0.94779 0.73199 -0.03485 0.14492 0.22696 1.17437 0.81418 0.75165 0.53279 0.92224 0.92154 0.77534 0.07841 0.03606 0.24282 1.17462 0.81383 0.80370 0.23732 0.78116 0.92641 0.73529 0.07076 0.13376 0.16837 0.46639 0.16070 0.51478 0.21500 0.51268 0.23513 0.51452 0.21336 0.51133 0.20984 0.50651 0.20619 0.50669 0.20734 0.51485 0.24867 0.51435 0.24522 0.47004 0.13806 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 O O O O 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 -0.429169 -0.314968 -0.222689 -0.223169 -0.500890 0.019104 0.330500 0.465919 0.050400 -0.363556 -0.412419 -0.345397 -0.294502 0.384285 -0.345713 -0.373750 -0.217710 -0.249404 0.154789 0.372907 0.270226 0.252190 0.272115 0.278822 0.287302 0.285968 0.236485 0.240428 0.391894 0.00000 -3.16883008e+00 1.74214693e-01 1.24235938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0544 0.4428 0.3158 8.0727 -139.4241 -97.3988 -111.0334 -1.2097 2.5564 -0.8971 -23.4720 18.5533 4.9187 -1.2097 2.5564 -0.8971 -356.7187 5.0214 -16.8979 -48.3600 -33.1409 -2.8556 12.3990 -7.6633 -3.9574 -1.6990 -8920.5463 -1249.4416 -234.3460 45.7752 52.8871 36.9102 70.9856 -10.0444 56.7975 -1269.4325 -1323.5451 -271.6978 67.0949 26.1003 12.9307 0 -910.608309 4.955E-9 9.049E-5 -17.4508538,13.793926,3.6569278,-0.8994004,1.9006288,-0.6669569 C01 [X(C13H10N2O4)] -3.1688301 0.1742147 0.1242359 @ 0.000026353 0.000051949 0.000036761 -0.000000024 -0.000177387 0.000045310 0.000030669 -0.000070578 -0.000038216 0.000017976 0.000009182 -0.000088519 0.000212737 0.000220727 -0.000131492 0.000111126 0.000113074 0.000163091 0.000159802 -0.000079510 0.000147418 -0.000134103 -0.000050342 0.000046086 -0.000156852 0.000071018 0.000025666 -0.000051689 0.000028286 -0.000061894 0.000008879 0.000042986 -0.000024359 0.000038932 -0.000001022 0.000021572 0.000096571 -0.000050378 0.000016018 -0.000494157 -0.000062050 -0.000008721 0.000126777 0.000025859 -0.000026863 0.000155411 -0.000012266 -0.000009250 -0.000018170 -0.000035156 0.000008131 0.000039564 -0.000031442 0.000001044 -0.000126544 0.000138620 -0.000143681 -0.000012791 -0.000072417 0.000023717 -0.000040047 0.000001588 0.000020603 0.000012789 -0.000002550 0.000011734 0.000041370 -0.000005852 -0.000032341 -0.000028131 -0.000026520 -0.000011020 -0.000007989 -0.000017262 0.000012106 -0.000019505 0.000019458 -0.000015399 -0.000002631 -0.000001395 0.000002181 -0.000001970 -0.000007882 -0.000003113 0.000015647 -0.000018738 0.000013432 248.15009999999984 AuxInfo=1/0/N:18,17,13,10,11,12,15,16,8,14,9,7,19,5,6,1,2,3,4/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s7;s8;s8;s9;s6;s11s14;s12s14;s10;s13s17;s1s2s9;s5;s10;s11;s12;s13;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000201986 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:18,17,13,10,11,12,15,16,8,14,9,7,19,5,6,1,2,3,4/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s7;s8;s8;s9;s6;s11s14;s12s14;s10;s13s17;s1s2s9;s5;s10;s11;s12;s13;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28110.inp" -scrdir="/scratch/" chk=000201986-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201986 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000535 0.000100 0.020529 0.007817 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.535522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.6233475445 210 496 210 67 67 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 29 29 29 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 0 248.15009999999984 AuxInfo=1/0/N:18,17,13,10,11,12,15,16,8,14,9,7,19,5,6,1,2,3,4/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s7;s8;s8;s9;s6;s11s14;s12s14;s10;s13s17;s1s2s9;s5;s10;s11;s12;s13;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309989 0.000000 10.434942 8.330583 0.000000 10.550790 8.732455 2.285266 0.000000 4.258831 2.660972 6.396079 6.424727 0.000000 9.826014 7.863051 1.295521 1.295765 5.697014 0.000000 3.747594 2.961467 7.558069 7.290642 1.400231 6.731681 0.000000 5.617950 3.847311 5.038666 5.035648 1.404578 4.295051 2.542712 0.000000 2.406639 2.445719 8.830372 8.655146 2.454000 8.059446 1.446430 3.796570 0.000000 4.868060 4.377769 7.756489 7.142894 2.482301 6.790561 1.426767 3.102316 2.463158 0.000000 6.341134 4.244929 4.178192 4.800872 2.417617 3.770535 3.752404 1.429528 4.851341 4.427006 0.000000 6.533626 5.028264 4.807914 4.179949 2.501989 3.775832 3.140632 1.427955 4.499084 3.147979 2.458781 0.000000 2.750980 3.696867 10.032861 9.656231 3.752022 9.178249 2.482503 5.008225 1.423062 2.824601 6.164135 5.482386 0.000000 8.375310 6.447124 2.373185 2.373663 4.227748 1.469469 5.280114 2.825602 6.596446 5.431323 2.427670 2.435348 7.736880 0.000000 7.706739 5.597633 2.778444 3.654225 3.713762 2.492265 4.977071 2.463310 6.167055 5.435028 1.400457 2.838295 7.437660 1.415529 0.000000 7.866638 6.213383 3.651765 2.777343 3.766767 2.490266 4.531143 2.456908 5.892920 4.451220 2.826095 1.403109 6.882017 1.413867 2.463161 0.000000 5.022582 5.155996 9.099817 8.334785 3.757622 8.088464 2.462245 4.497883 2.827514 1.404612 5.824873 4.445253 2.430941 6.770605 6.835460 5.702032 0.000000 4.153071 4.897651 10.164395 9.526467 4.268916 9.203135 2.869213 5.302816 2.462064 2.459031 6.583583 5.473076 1.402852 7.823943 7.735958 6.813585 1.419018 0.000000 1.394974 1.272608 9.073524 9.204294 2.874196 8.460905 2.533199 4.236004 1.471436 3.818341 4.967763 5.212040 2.503073 7.004923 6.337652 6.531125 4.297950 3.798274 0.000000 3.753815 1.786979 6.729367 7.043096 1.039274 6.189614 2.043127 2.090478 2.534887 3.351628 2.590996 3.366753 3.949441 4.747310 3.971561 4.515287 4.497742 4.751528 2.380247 0.000000 5.856850 5.069679 7.010904 6.278164 2.737827 6.002058 2.185327 2.846798 3.457522 1.092066 4.115164 2.579677 3.915015 4.727431 4.907826 3.709621 2.160607 3.440405 4.708042 3.734645 0.000000 6.000040 3.778192 4.839449 5.773759 2.619318 4.654919 3.975421 2.183670 4.837577 4.871363 1.095608 3.449529 6.208380 3.423892 2.165514 3.921672 6.218243 6.805788 4.682167 2.380251 4.732201 0.000000 6.365100 5.214621 5.766930 4.823191 2.776273 4.645178 2.921734 2.192956 4.216086 2.620473 3.453809 1.092146 4.977895 3.420362 3.928855 2.157087 3.736072 4.794916 5.142881 3.732308 2.119633 4.359469 0.000000 2.343789 3.953932 10.971540 10.665789 4.615065 10.154387 3.461154 5.934281 2.163603 3.917460 7.013627 6.486094 1.093139 8.702658 8.328125 7.888461 3.431297 2.175449 2.684056 4.625948 5.007624 6.949906 5.998918 0.000000 8.396643 6.185360 2.436223 3.979864 4.598124 2.693364 5.914859 3.462871 7.031027 6.443920 2.181821 3.930915 8.344074 2.170618 1.092943 3.444410 7.845925 8.711063 7.055411 4.688335 5.930303 2.518864 5.021227 9.192489 0.000000 8.651656 7.142116 3.973490 2.430920 4.674801 2.687510 5.250577 3.456130 6.606472 4.949998 3.918778 2.180722 7.461981 2.167218 3.443345 1.093240 6.056094 7.236940 7.358013 5.485228 4.136276 5.014377 2.502235 8.485321 4.330051 0.000000 6.088778 6.231679 9.427874 8.464963 4.638456 8.358036 3.446662 5.171296 3.922846 2.159859 6.493378 4.886791 3.425072 7.141228 7.368627 5.996727 1.095693 2.182610 5.392806 5.461207 2.470762 6.982184 4.102309 4.341902 8.391855 6.190268 0.000000 4.781082 5.845208 11.188960 10.455563 5.362746 10.196536 3.963014 6.378923 3.453814 3.448590 7.669785 6.472947 2.173039 8.843068 8.804754 7.782214 2.187909 1.093840 4.674881 5.826284 4.339552 7.893108 5.725193 2.517472 9.787196 8.128516 2.520759 0.000000 0.994607 2.354094 10.655824 10.946597 4.745795 10.145727 4.478566 6.048448 3.253395 5.704072 6.588326 7.068969 3.739845 8.720936 7.938474 8.343004 5.967926 5.142644 1.955794 4.058994 6.641394 6.119575 7.010147 3.305963 8.529642 9.180338 7.044558 5.769342 0.000000 C13H10N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:18,17,13,10,11,12,15,16,8,14,9,7,19,5,6,1,2,3,4/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s7;s8;s8;s9;s6;s11s14;s12s14;s10;s13s17;s1s2s9;s5;s10;s11;s12;s13;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8986722 0.1614563 0.1398794 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= 9045 NPrTT= 47400 LenC2= 7714 LenP2D= 25421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -910.171061323531 -910.318079416638 -0.147018093107 -910.516475328011 -0.198395911372 -909.764101686632 0.752373641379 -910.531799021444 -0.767697334813 -910.598624298676 -0.066825277232 -910.597049338415 0.001574960262 -910.598469253433 -0.001419915018 -910.608305241545 -0.009835988112 -910.608355695024 -0.000050453479 -910.608368827061 -0.000013132037 -910.608299774012 0.000069053049 -910.608298921439 0.000000852573 -910.608300140172 -0.000001218733 -910.608300157179 -0.000000017007 -910.608300212130 -0.000000054952 -910.608300215128 -0.000000002998 -910.608300215813 -0.000000000684 -910.608300215860 -0.000000000047 -910.608300215837 0.000000000023 -910.608300216 20 9.064276953455e+02 -4.705830683797e+03 1.599171340691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138734. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 1.87D+03 3.86D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 5.30D+02 5.97D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.52D+00 1.23D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.84D-03 6.98D-03. 80 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 4.55D-07 7.07D-05. 20 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 6.66D-11 1.54D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 1.32D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.32D-14 Solved reduced A of dimension 450 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.456 12.636 188.474 3.310 10.077 77.284 798.201 27.714 456.388 10.718 54.238 138.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1854.100S Wed Nov 8 07:45:25 2017 -18.83197 -18.79040 -18.78811 -18.78802 -14.19986 -14.05447 -10.06229 -9.99150 -9.98697 -9.96941 -9.95137 -9.94000 -9.93944 -9.93937 -9.93671 -9.93569 -9.93551 -9.93297 -9.92786 -1.09604 -1.03986 -0.95752 -0.94041 -0.90341 -0.81829 -0.79988 -0.74287 -0.72636 -0.71232 -0.69760 -0.64753 -0.62376 -0.59257 -0.58312 -0.56080 -0.54589 -0.51353 -0.50323 -0.48919 -0.47937 -0.45789 -0.45070 -0.44830 -0.43247 -0.42793 -0.42542 -0.41734 -0.41305 -0.40619 -0.40395 -0.38339 -0.38049 -0.36605 -0.35404 -0.34954 -0.33756 -0.33216 -0.31362 -0.29732 -0.26524 -0.26226 -0.25966 -0.25708 -0.25365 -0.24693 -0.22752 -0.20421 -0.12982 -0.10862 -0.06763 -0.06350 -0.02834 -0.02020 0.02153 0.05958 0.06653 0.07825 0.08851 0.09638 0.09894 0.11218 0.11668 0.12756 0.13509 0.14366 0.14898 0.15116 0.15344 0.16299 0.17462 0.18409 0.19150 0.19612 0.21101 0.21479 0.23130 0.24268 0.24896 0.24929 0.26079 0.26326 0.27523 0.28137 0.28722 0.30447 0.31403 0.31744 0.32069 0.32986 0.33326 0.33703 0.34362 0.34829 0.35317 0.35801 0.36857 0.36895 0.37261 0.37937 0.38709 0.38949 0.39448 0.40330 0.40846 0.41146 0.42639 0.43867 0.44445 0.45100 0.46150 0.48288 0.49074 0.49458 0.50110 0.53337 0.54122 0.55041 0.56463 0.57578 0.58582 0.59086 0.59912 0.60494 0.60937 0.62577 0.63717 0.63858 0.66183 0.67648 0.68348 0.68787 0.69513 0.70658 0.74322 0.74615 0.77102 0.80949 0.82040 0.84895 0.86502 0.88278 0.89382 0.89710 0.90805 0.92607 0.93674 0.94338 0.95014 0.97068 0.99789 1.02425 1.03316 1.04216 1.05105 1.09551 1.13203 1.16494 1.18231 1.20310 1.23022 1.25670 1.31160 1.32978 1.36748 1.44977 1.46319 1.50352 1.55095 1.59628 1.69779 1.75166 22.23089 22.28645 22.46295 22.51958 22.54322 22.54839 22.56184 22.59562 22.64772 22.65959 22.68711 22.74625 22.75022 31.35568 31.52484 41.44265 41.45989 41.52145 41.56572 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 O O O O 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 -0.429177 -0.314968 -0.222687 -0.223172 -0.500906 0.019106 0.330525 0.465956 0.050471 -0.363582 -0.412427 -0.345488 -0.294569 0.384280 -0.345649 -0.373807 -0.217676 -0.249390 0.154790 0.372917 0.270238 0.252202 0.272122 0.278843 0.287279 0.285990 0.236472 0.240418 0.391890 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 19 O O O O N N C C C C C C C C C C C C C -0.037286 -0.314968 -0.222687 -0.223172 -0.127989 0.019106 0.330525 0.465956 0.050471 -0.093344 -0.160225 -0.073366 -0.015726 0.384280 -0.058370 -0.087818 0.018796 -0.008973 0.154790 0.00000 3.16435592e+00 2.23417676e-01 -1.55635511e-01 3.79455617e+02 1.26363358e+01 1.88474335e+02 3.30996048e+00 1.00768229e+01 7.72838399e+01 -4.8373 -2.2224 -0.0006 0.0006 0.0006 3.4537 33.3391 36.7368 59.8295 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 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 33.3341 36.7205 59.8278 83.8133 91.4583 133.9215 146.2121 182.3786 197.8101 255.4132 279.4506 288.5699 343.3777 403.7282 411.5312 416.7487 426.4304 493.8921 508.9649 513.9353 522.5174 582.0699 592.7766 605.0670 628.3520 656.1562 667.4428 684.5636 726.9630 740.2741 752.8856 772.8293 779.7017 809.4912 822.5858 838.3599 863.8280 884.2465 888.3856 971.0487 984.3851 989.7569 995.7396 999.0461 1015.7650 1045.5689 1098.6951 1110.9234 1120.7178 1164.3041 1178.8377 1184.2691 1224.9646 1231.6722 1264.4849 1306.5353 1324.8907 1343.3225 1351.2409 1382.4166 1399.4163 1435.8797 1446.5351 1465.7416 1489.5042 1527.9077 1577.5873 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