Gaussian 09 GINC-KIMIK2030 CBGUSER 000249459 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:15,17,19,18,12,13,16,14,6,8,11,10,7,5,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s3;s5;s4s5;s6;s1s7s8;s3;s4s10;s6;s8;s10;s12;s11;s13s15;s14;s16s18;s12;s13;s14;s16;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27272.inp" -scrdir="/scratch/" chk=000249459.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 000249459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 5 6 6 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 9 3 5 10 7 11 6 7 8 12 9 9 13 11 14 16 15 20 17 21 18 22 17 24 19 23 25 19 26 27 1.1961 1.2364 1.3515 1.4437 1.3068 1.411 1.4658 1.4598 1.429 1.3843 1.5449 1.4911 1.3844 1.4243 1.4194 1.421 1.4089 1.0919 1.4091 1.0913 1.3794 1.0961 1.3942 1.0916 1.3805 1.0938 1.0893 1.4178 1.091 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 7 3 3 6 5 5 8 4 4 5 6 6 9 1 1 7 3 3 11 4 4 10 6 6 15 8 8 17 10 10 18 12 12 17 11 11 19 13 13 15 14 14 19 16 16 18 3 3 3 4 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 5 10 10 11 6 7 7 8 12 12 5 9 9 9 13 13 7 8 8 11 14 14 10 16 16 15 20 20 17 21 21 18 22 22 17 24 24 19 23 23 15 25 25 19 26 26 18 27 27 124.2053 119.7542 116.0405 115.6534 129.8907 121.1164 108.9929 108.4918 130.3348 121.1734 124.7321 127.7035 107.5643 110.8509 120.4601 128.6889 126.4317 129.4682 104.1 120.0493 119.7826 120.1681 122.4083 118.5747 119.017 117.8564 120.696 121.4476 118.4243 120.8142 120.7615 119.5514 118.4613 121.9873 121.265 118.8905 119.8445 119.8563 118.3091 121.8346 120.8207 119.1898 119.9894 120.5202 120.3312 119.1487 120.887 120.1603 118.9527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 10 10 2 2 5 5 11 11 7 7 3 3 7 7 3 3 6 6 5 5 12 12 5 5 8 8 4 4 5 5 6 6 13 13 6 6 9 9 3 3 14 14 3 3 11 11 4 4 10 10 6 6 20 20 8 8 21 21 10 10 22 22 12 12 24 24 11 11 23 23 14 14 26 26 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 5 5 5 5 10 10 10 10 7 7 11 11 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 6 7 6 7 11 14 11 14 5 9 10 16 8 12 8 12 4 9 4 9 9 13 9 13 15 20 15 20 1 8 1 8 1 7 1 7 17 21 17 21 4 16 4 16 18 22 18 22 19 23 19 23 17 24 17 24 15 25 15 25 19 26 19 26 13 25 13 25 18 27 18 27 16 27 16 27 0.008 179.9739 -179.9642 0.0018 -179.9769 0.023 -0.0035 179.9965 -0.0041 -179.9908 0.0022 -179.9924 179.9794 -0.0164 0.0102 -179.9856 0.0022 179.9912 179.9745 -0.0364 0.0217 -179.9981 -179.9821 -0.0019 179.9923 -0.0014 -0.003 -179.9967 -0.0533 -179.9641 179.9581 0.0473 -179.9494 -0.0424 0.0724 179.9795 0.0056 -179.9829 179.982 -0.0065 0.0016 179.9962 -179.9983 -0.0038 -179.9981 0.005 0.0018 -179.9951 179.9983 0.0009 0.0036 -179.9939 0.004 -179.9915 179.9976 0.0022 -0.0046 179.9981 179.9839 -0.0134 0.0003 -179.9987 179.9971 -0.0019 -0.0002 179.997 179.9952 -0.0075 -0.0015 179.9996 179.9959 -0.003 -0.0005 179.9984 179.9986 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44974 LenC2= 7601 LenP2D= 25648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.34D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00737 0.01265 0.01492 0.01510 0.01642 0.01651 0.01712 0.01755 0.01776 0.01852 0.01981 0.01991 0.02030 0.02072 0.02077 0.02098 0.02105 0.02129 0.02144 0.02162 0.02168 0.02186 0.02226 0.04609 0.15470 0.15773 0.16000 0.16000 0.16000 0.16002 0.16010 0.16063 0.18415 0.21793 0.22005 0.22512 0.22668 0.22805 0.24522 0.24784 0.25000 0.25000 0.25007 0.25116 0.25151 0.26989 0.30812 0.33324 0.33915 0.34153 0.34389 0.34547 0.34596 0.34642 0.34684 0.34734 0.34955 0.35442 0.37639 0.38491 0.39970 0.41468 0.41624 0.42239 0.42771 0.44059 0.44678 0.46895 0.47182 0.48029 0.48670 0.52598 0.55437 0.66291 0.97746 RFO step: Lambda=-6.96407033D-07. 1 2 0.00032536 0.00000013 0.00000179 0.00000179 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 A47 A48 A49 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.37405 2.50644 2.58343 2.71982 2.52438 2.64955 2.76069 2.72055 2.70742 2.66322 2.88625 2.83360 2.65184 2.72940 2.66994 2.69415 2.68126 2.06405 2.67947 2.06877 2.65333 2.06515 2.68004 2.07017 2.64783 2.06706 2.06924 2.69494 2.06905 2.06881 2.14448 2.10259 2.03611 1.98850 2.25229 2.10024 1.93066 1.87782 2.29779 2.10758 2.20455 2.21240 1.86623 1.91798 2.11514 2.25007 2.21837 2.23273 1.83209 2.08221 2.07878 2.12219 2.15476 2.07174 2.05669 2.05509 2.10200 2.12610 2.06415 2.09672 2.12231 2.07574 2.06859 2.13886 2.12101 2.08100 2.08117 2.10468 2.04711 2.13140 2.10340 2.09362 2.08617 2.10534 2.08816 2.08969 2.10173 2.09269 2.08877 0.00023 -3.14127 3.14133 -0.00017 3.14128 -0.00032 0.00017 -3.14144 0.00009 3.14156 -0.00008 3.14150 3.14159 0.00000 -0.00009 3.14150 0.00004 -3.14145 -3.14148 0.00022 -0.00008 3.14157 3.14151 -0.00003 -3.14157 0.00000 0.00002 -3.14159 0.00029 3.14144 -3.14140 -0.00025 3.14135 0.00020 -0.00030 -3.14144 0.00001 3.14159 -3.14152 0.00006 -0.00004 3.14156 3.14156 -0.00002 -3.14155 0.00001 0.00003 3.14159 -3.14158 0.00001 0.00000 -3.14159 0.00000 3.14158 -3.14158 0.00001 0.00001 3.14159 -3.14157 0.00001 -0.00001 3.14157 -3.14157 0.00001 -0.00001 -3.14159 3.14159 0.00001 0.00001 3.14159 -3.14158 0.00000 -0.00001 -3.14159 -3.14159 0.00001 -0.00041 0.00042 -0.00002 -0.00011 -0.00016 -0.00005 0.00000 0.00005 -0.00001 0.00004 0.00010 0.00008 0.00004 0.00004 0.00008 0.00001 0.00012 0.00000 0.00011 0.00003 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-0.00001 0.00001 -0.00047 0.00009 -0.00037 0.00019 0.00038 -0.00019 0.00042 -0.00014 -0.00003 0.00001 -0.00007 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00063 0.00011 -0.00008 -0.00014 -0.00004 -0.00009 -0.00010 -0.00003 0.00017 0.00032 0.00024 0.00009 0.00010 0.00013 0.00005 0.00020 0.00000 0.00020 0.00006 0.00010 -0.00004 0.00016 0.00003 0.00018 -0.00002 0.00005 0.00021 0.00005 0.00002 -0.00012 0.00005 0.00007 0.00025 -0.00003 -0.00012 0.00015 0.00001 -0.00012 0.00011 0.00000 0.00007 -0.00007 0.00001 -0.00005 0.00004 0.00000 0.00010 -0.00010 0.00007 0.00011 -0.00018 -0.00026 0.00013 0.00013 -0.00003 0.00005 -0.00002 0.00002 0.00017 -0.00019 0.00010 -0.00016 0.00006 -0.00008 -0.00011 0.00019 0.00007 -0.00024 0.00017 0.00002 -0.00023 0.00021 0.00007 0.00009 -0.00016 -0.00019 0.00026 -0.00007 -0.00069 -0.00079 0.00057 0.00047 0.00075 0.00081 -0.00048 -0.00042 -0.00024 -0.00015 0.00022 0.00023 0.00012 0.00001 0.00021 0.00010 -0.00011 -0.00018 -0.00020 -0.00027 -0.00006 -0.00009 0.00003 0.00000 0.00009 0.00007 -0.00003 -0.00004 0.00027 0.00015 0.00034 0.00022 -0.00022 -0.00010 -0.00018 -0.00007 0.00003 0.00000 -0.00001 -0.00004 0.00014 0.00012 0.00007 0.00005 -0.00013 -0.00004 -0.00006 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00005 -0.00006 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00040 0.00075 -0.00013 -0.00056 -0.00024 -0.00017 -0.00001 0.00017 -0.00004 0.00004 0.00026 0.00018 0.00004 0.00015 0.00022 0.00004 0.00025 0.00001 0.00022 0.00007 -0.00007 -0.00001 0.00005 0.00002 0.00010 -0.00005 0.00005 0.00026 0.00003 0.00003 -0.00023 -0.00001 0.00024 0.00043 0.00012 -0.00013 0.00001 0.00003 -0.00021 0.00017 -0.00025 0.00026 -0.00001 0.00008 -0.00014 0.00007 -0.00001 0.00013 -0.00011 0.00009 0.00029 -0.00038 -0.00037 0.00009 0.00028 -0.00001 -0.00004 0.00005 0.00008 0.00017 -0.00024 0.00020 -0.00023 0.00003 -0.00013 -0.00007 0.00020 0.00000 -0.00014 0.00014 0.00003 -0.00024 0.00021 0.00008 0.00009 -0.00017 -0.00018 0.00029 -0.00011 -0.00060 -0.00076 0.00059 0.00043 0.00072 0.00077 -0.00044 -0.00039 -0.00024 -0.00003 0.00021 0.00022 0.00007 0.00002 0.00022 0.00017 -0.00009 -0.00026 -0.00023 -0.00040 0.00005 -0.00002 0.00010 0.00003 0.00002 0.00003 -0.00004 -0.00003 -0.00020 0.00024 -0.00003 0.00041 0.00016 -0.00029 0.00023 -0.00021 0.00000 0.00001 -0.00008 -0.00007 0.00012 0.00011 0.00006 0.00006 -0.00012 -0.00003 -0.00006 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00004 -0.00006 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 2.37365 2.50719 2.58330 2.71926 2.52414 2.64938 2.76068 2.72071 2.70738 2.66326 2.88651 2.83378 2.65188 2.72955 2.67016 2.69419 2.68151 2.06407 2.67970 2.06884 2.65326 2.06514 2.68009 2.07019 2.64794 2.06701 2.06929 2.69520 2.06909 2.06884 2.14425 2.10258 2.03635 1.98893 2.25241 2.10010 1.93067 1.87785 2.29758 2.10775 2.20430 2.21267 1.86622 1.91806 2.11499 2.25013 2.21835 2.23286 1.83198 2.08230 2.07907 2.12181 2.15439 2.07182 2.05697 2.05508 2.10196 2.12615 2.06423 2.09689 2.12207 2.07594 2.06836 2.13889 2.12088 2.08094 2.08137 2.10467 2.04698 2.13154 2.10343 2.09337 2.08638 2.10542 2.08825 2.08951 2.10155 2.09297 2.08866 -0.00036 3.14116 -3.14126 0.00026 -3.14118 0.00045 -0.00027 3.14136 -0.00015 3.14153 0.00013 -3.14146 -3.14153 0.00002 0.00013 -3.14151 -0.00005 3.14147 3.14148 -0.00018 -0.00002 3.14155 -3.14157 0.00000 -3.14156 0.00003 -0.00002 3.14157 0.00009 -3.14150 -3.14143 0.00016 3.14151 -0.00008 -0.00007 3.14153 0.00002 -3.14159 3.14159 -0.00002 0.00007 -3.14152 -3.14156 0.00003 3.14152 -0.00002 -0.00004 -3.14158 3.14158 -0.00001 -0.00001 3.14159 0.00002 -3.14159 -3.14157 0.00001 -0.00002 3.14159 3.14158 0.00000 0.00001 -3.14157 3.14155 -0.00003 0.00000 3.14158 -3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00001 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000417 0.000058 0.001493 0.000325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.374493e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 5 6 6 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 9 3 5 10 7 11 6 7 8 12 9 9 13 11 14 16 15 20 17 21 18 22 17 24 19 23 25 19 26 27 1.2563 1.3264 1.3671 1.4393 1.3358 1.4021 1.4609 1.4397 1.4327 1.4093 1.5273 1.4995 1.4033 1.4443 1.4129 1.4257 1.4189 1.0923 1.4179 1.0947 1.4041 1.0928 1.4182 1.0955 1.4012 1.0938 1.095 1.4261 1.0949 1.0948 -DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A47 A48 A49 2 2 5 7 3 3 6 5 5 8 4 4 5 6 6 9 1 1 7 3 3 11 4 4 10 6 6 15 8 8 17 10 10 18 12 12 17 11 11 19 13 13 15 14 14 19 16 16 18 3 3 3 4 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 5 10 10 11 6 7 7 8 12 12 5 9 9 9 13 13 7 8 8 11 14 14 10 16 16 15 20 20 17 21 21 18 22 22 17 24 24 19 23 23 15 25 25 19 26 26 18 27 27 122.8696 120.4697 116.6606 113.9327 129.0467 120.3347 110.6186 107.591 131.6536 120.7554 126.3116 126.7614 106.927 109.8924 121.1884 128.9193 127.103 127.926 104.971 119.3019 119.1053 121.5928 123.4584 118.7018 117.8398 117.7481 120.4356 121.8164 118.2672 120.1334 121.5994 118.931 118.5214 122.5476 121.525 119.2327 119.2424 120.589 117.2909 122.12 120.516 119.9555 119.5285 120.6271 119.6426 119.7302 120.4203 119.9021 119.6776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 10 10 2 2 5 5 11 11 7 7 3 3 7 7 3 3 6 6 5 5 12 12 5 5 8 8 4 4 5 5 6 6 13 13 6 6 9 9 3 3 14 14 3 3 11 11 4 4 10 10 6 6 20 20 8 8 21 21 10 10 22 22 12 12 24 24 11 11 23 23 14 14 26 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 5 5 5 5 10 10 10 10 7 7 11 11 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 6 7 6 7 11 14 11 14 5 9 10 16 8 12 8 12 4 9 4 9 9 13 9 13 15 20 15 20 1 8 1 8 1 7 1 7 17 21 17 21 4 16 4 16 18 22 18 22 19 23 19 23 17 24 17 24 15 25 15 25 19 26 19 26 13 25 13 25 18 27 18 27 16 27 16 0.0132 180.0187 -180.015 -0.0095 -180.0178 -0.0186 0.0096 180.0089 0.0051 179.9981 -0.0047 -180.0051 -180.0004 -0.0002 -0.0054 -180.0052 0.0021 180.0081 180.0067 0.0126 -0.0043 179.9985 -180.0045 -0.0016 -179.9989 0.0 0.0013 180.0002 0.0168 -180.0085 -179.9891 -0.0145 179.986 0.0116 -0.0172 180.0085 0.0006 -180.0003 180.0041 0.0032 -0.0025 -180.0022 -180.0018 -0.0014 180.0024 0.0005 0.0016 -180.0003 180.0006 0.0006 0.0003 180.0002 -0.0002 -180.0008 -179.999 0.0003 0.0005 179.9996 180.0015 0.0006 -0.0007 -180.0011 180.0012 0.0009 -0.0008 180.0001 -180.0002 0.0007 0.0006 -180.0001 180.0006 0.0 -0.0003 180.0003 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:15,17,19,18,12,13,16,14,6,8,11,10,7,5,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s3;s5;s4s5;s6;s1s7s8;s3;s4s10;s6;s8;s10;s12;s11;s13s15;s14;s16s18;s12;s13;s14;s16;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.866576 0.000000 4.817774 1.236387 0.000000 3.055246 4.140107 2.903998 0.000000 3.578996 2.287806 1.351534 2.452051 0.000000 3.566558 2.988379 2.552690 3.638847 1.465796 0.000000 2.451974 3.606809 2.448884 1.306766 1.459847 2.381708 0.000000 2.433456 4.337436 3.671974 3.671588 2.349322 1.429005 2.394272 0.000000 1.196134 4.707863 3.715444 2.561950 2.424664 2.404670 1.544880 1.491136 0.000000 5.170210 2.320460 1.443681 2.484653 2.371502 3.797740 2.740144 4.660890 4.261308 0.000000 4.439874 3.604770 2.484377 1.410950 2.750284 4.186612 2.301057 4.634840 3.796611 1.424297 0.000000 4.824437 3.117943 3.228617 4.954877 2.586804 1.384307 3.739000 2.450774 3.715943 4.644543 5.317449 0.000000 3.120766 5.423442 4.931401 5.007025 3.662182 2.442168 3.757539 1.384352 2.592415 6.013097 6.017151 2.847359 0.000000 6.579498 2.766863 2.476830 3.771289 3.674658 5.017297 4.158488 6.012216 5.680222 1.419423 2.464818 5.648825 7.336408 0.000000 5.185269 4.513339 4.613111 6.008569 3.812116 2.392511 4.720965 2.782436 4.259241 6.006224 6.560385 1.408942 2.437688 7.052125 0.000000 5.427306 4.771547 3.775828 2.434713 4.170961 5.605573 3.597335 5.981469 4.991877 2.451775 1.420964 6.731880 7.353511 2.826921 7.981337 0.000000 4.504348 5.480727 5.302295 6.033010 4.224932 2.779516 4.731608 2.399814 3.833850 6.576827 6.853091 2.442884 1.409116 7.778421 1.394151 8.248632 0.000000 7.240531 4.144530 3.735180 4.226272 4.789921 6.207723 4.953320 7.057794 6.496945 2.418439 2.815689 6.955405 8.421388 1.379400 8.347317 2.434144 8.986910 0.000000 6.742139 4.973499 4.243171 3.698793 4.987144 6.452927 4.725289 7.042366 6.204558 2.799490 2.424427 7.420973 8.426636 2.428802 8.754816 1.380456 9.192627 1.417750 0.000000 5.721324 2.538585 3.059741 5.347764 2.895958 2.156819 4.264820 3.444197 4.560496 4.497613 5.429061 1.091929 3.939278 5.267726 2.186943 6.795964 3.436553 6.630287 7.292284 0.000000 2.978155 6.424560 5.827755 5.440544 4.505832 3.438271 4.300436 2.157568 2.884388 6.787911 6.601474 3.938645 1.091289 8.158056 3.427694 7.859590 2.179343 9.159740 9.025705 5.030566 0.000000 7.257235 2.442425 2.674589 4.648374 4.012589 5.175234 4.805265 6.346505 6.256644 2.167767 3.446858 5.542004 7.592124 1.096131 6.945855 3.922819 7.840090 2.169369 3.436503 4.963730 8.502247 0.000000 5.308872 5.727620 4.646533 2.629064 4.801114 6.158948 3.925187 6.300482 5.115698 3.434689 2.165540 7.387583 7.627470 3.920564 8.551135 1.093768 8.656791 3.437323 2.166757 7.577122 7.994130 5.016328 0.000000 6.271263 5.029812 5.352245 7.018515 4.727190 3.379837 5.748796 3.873958 5.349708 6.784475 7.470422 2.159328 3.424074 7.708233 1.091559 8.887401 2.156339 9.046677 9.571739 2.506112 4.326028 7.465532 9.516010 0.000000 5.249042 6.517926 6.385929 7.052709 5.312671 3.868791 5.761392 3.385069 4.739450 7.666143 7.921502 3.426559 2.160893 8.862674 2.156029 9.308756 1.089320 10.075963 10.273594 4.333493 2.498574 8.901203 9.681488 2.481850 0.000000 8.330022 4.821820 4.621724 5.316751 5.769916 7.150011 6.025774 8.074878 7.570599 3.414070 3.906431 7.790249 9.424773 2.147774 9.195820 3.410687 9.919311 1.090983 2.169568 7.356599 10.195852 2.511027 4.326624 9.826118 11.005214 0.000000 7.566254 6.040084 5.335345 4.580718 6.057296 7.522359 5.699190 8.053923 7.131629 3.891690 3.419206 8.510409 9.435653 3.406532 9.838345 2.148093 10.246142 2.168598 1.092400 8.382447 9.987475 4.327531 2.506275 10.662595 11.322752 2.477963 0.000000 0.9199165 0.2648110 0.2056203 -9.97438 -9.97081 -9.97039 -9.96736 -9.94600 -9.93407 -9.93361 -9.93129 -9.93060 -9.93018 -9.92998 -9.92930 -9.92687 -9.92516 -1.09422 -1.00414 -0.90911 -0.83307 -0.81978 -0.80198 -0.75619 -0.72140 -0.70809 -0.70020 -0.65069 -0.63094 -0.58927 -0.57367 -0.56135 -0.52992 -0.51926 -0.50919 -0.47269 -0.47009 -0.46247 -0.44758 -0.43220 -0.42231 -0.41833 -0.40928 -0.40653 -0.40592 -0.40151 -0.38482 -0.37319 -0.35161 -0.34885 -0.34312 -0.33858 -0.33165 -0.32725 -0.28423 -0.25990 -0.25553 -0.24406 -0.24373 -0.23616 -0.21182 -0.21024 -0.13017 -0.11533 -0.06740 -0.05188 -0.03790 -0.01046 0.04803 0.06901 0.08818 0.10232 0.10949 0.11122 0.11301 0.11932 0.12087 0.12885 0.13834 0.14468 0.15172 0.16219 0.17090 0.18197 0.19544 0.20383 0.21370 0.21965 0.22639 0.23445 0.24500 0.25143 0.25187 0.25561 0.26288 0.27968 0.27973 0.28645 0.29361 0.29515 0.30884 0.31058 0.31846 0.32617 0.33581 0.34301 0.34391 0.34849 0.35216 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13246 0.85916 0.97973 0.83809 1.34491 1.11155 0.94494 0.36985 0.17901 0.31959 1.13254 0.85906 0.96938 0.94992 1.35677 0.89425 1.10912 0.43116 0.18209 0.39188 1.15931 0.83072 0.86627 0.63216 1.04175 0.97465 1.03348 0.13634 0.01837 0.34037 1.15975 0.83022 0.88806 0.77793 0.93812 1.15807 0.82754 -0.14980 0.20405 0.26118 1.17418 0.81389 0.75372 0.33964 0.88853 0.89185 0.85147 -0.08677 0.08246 0.20978 1.17431 0.81371 0.75589 0.44146 0.89737 0.94972 0.78066 -0.17372 -0.22811 0.21373 1.17437 0.81381 0.76481 0.45131 0.91509 0.89451 0.77213 0.01980 0.35115 0.21966 1.17429 0.81372 0.75130 0.45480 0.93662 0.90513 0.79356 -0.09634 -0.30833 0.23625 1.17451 0.81362 0.79133 0.31498 0.92425 0.89322 0.69982 0.34154 0.07692 0.15260 1.17431 0.81385 0.76320 0.32482 0.83185 0.92820 0.83996 -0.06137 -0.12127 0.21515 1.17435 0.81390 0.76657 0.37253 0.91389 0.88280 0.79780 -0.08510 0.08643 0.22082 1.17434 0.81398 0.75329 0.55662 0.92990 0.95702 0.74752 0.10777 0.16194 0.22073 1.17436 0.81396 0.75536 0.56778 0.93621 0.95642 0.73279 0.07287 0.19472 0.20890 1.17434 0.81403 0.75272 0.55281 0.91335 0.96360 0.75671 0.04858 0.19432 0.22164 1.17441 0.81408 0.75958 0.51931 0.92944 0.94540 0.73411 0.01455 0.09332 0.23273 1.17437 0.81399 0.75751 0.55755 0.91479 0.96301 0.74537 0.02558 0.16579 0.21600 1.17439 0.81412 0.75695 0.51535 0.95088 0.91553 0.75299 0.15816 -0.05160 0.23799 1.17439 0.81410 0.75806 0.53111 0.94357 0.92763 0.74632 0.07207 0.00722 0.23240 1.17439 0.81411 0.75816 0.52593 0.95213 0.91946 0.74664 0.12446 -0.03633 0.23569 0.51012 0.18795 0.51403 0.20302 0.50647 0.19794 0.51035 0.21349 0.51660 0.24248 0.51738 0.24044 0.51591 0.23987 0.51582 0.24148 0.7771 -2.8168 0.0004 2.9220 -73.2094 -119.5170 -110.3911 4.9185 -0.0006 0.0002 27.8298 -18.4778 -9.3519 4.9185 -0.0006 0.0002 17.8694 -38.1925 0.0963 9.2621 -15.9624 0.0643 -1.9685 5.5284 0.0441 0.0113 -4146.2428 -1580.0523 -115.4985 31.6087 0.0119 90.1630 0.0538 0.0577 0.0385 -978.9208 -979.3010 -264.6526 -0.0010 0.0050 -9.2765 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 0 240.17269999999985 AuxInfo=1/0/N:15,17,19,18,12,13,16,14,6,8,11,10,7,5,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s3;s5;s4s5;s6;s1s7s8;s3;s4s10;s6;s8;s10;s12;s11;s13s15;s14;s16s18;s12;s13;s14;s16;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.967646 0.000000 4.852255 1.326353 0.000000 3.085432 4.249307 2.922990 0.000000 3.601989 2.365662 1.367092 2.476846 0.000000 3.616619 3.007311 2.553316 3.675298 1.460896 0.000000 2.495204 3.670450 2.435067 1.335844 1.439652 2.384968 0.000000 2.478388 4.369761 3.671917 3.702831 2.334945 1.432702 2.400925 0.000000 1.256294 4.743150 3.688483 2.561131 2.384481 2.400625 1.527337 1.499475 0.000000 5.210697 2.401399 1.439267 2.506974 2.388761 3.803159 2.740342 4.669229 4.244390 0.000000 4.458394 3.703806 2.488444 1.402084 2.759821 4.195515 2.295628 4.639997 3.771050 1.444335 0.000000 4.893441 3.117297 3.258780 5.018797 2.618613 1.409315 3.768080 2.470600 3.736972 4.674172 5.355713 0.000000 3.154844 5.467196 4.956771 5.050886 3.672698 2.470661 3.780884 1.403295 2.619444 6.043130 6.040029 2.880110 0.000000 6.615611 2.800571 2.458853 3.791976 3.679700 5.003293 4.152883 6.005991 5.655874 1.412874 2.494079 5.651680 7.351286 0.000000 5.246159 4.520943 4.649221 6.071349 3.841410 2.421019 4.751346 2.802670 4.286183 6.041956 6.599716 1.418864 2.462522 7.063919 0.000000 5.459584 4.859064 3.775013 2.432772 4.184781 5.620337 3.608080 5.999142 4.985639 2.458035 1.425683 6.772067 7.387997 2.850878 8.025285 0.000000 4.549574 5.516432 5.343438 6.091694 4.252512 2.816822 4.763966 2.421643 3.864660 6.619264 6.891362 2.475641 1.417917 7.802119 1.418214 8.295257 0.000000 7.290782 4.204056 3.738770 4.250361 4.815057 6.219468 4.967755 7.076267 6.493989 2.426312 2.848761 6.985753 8.460503 1.404080 8.386002 2.453691 9.036057 0.000000 6.795684 5.056670 4.253374 3.720449 5.018005 6.478394 4.751007 7.073976 6.213915 2.814108 2.455391 7.468091 8.477004 2.458742 8.808537 1.401172 9.253656 1.426102 0.000000 5.790520 2.521688 3.099233 5.413570 2.937388 2.176862 4.292991 3.462097 4.576520 4.531092 5.473260 1.092250 3.972326 5.272162 2.200055 6.837760 3.471875 6.661001 7.339049 0.000000 2.981519 6.467835 5.841437 5.461672 4.502927 3.461418 4.309347 2.170285 2.903215 6.804431 6.604869 3.974768 1.094744 8.162531 3.463204 7.875919 2.199010 9.185791 9.060250 5.066942 0.000000 7.282119 2.435218 2.651491 4.663721 4.007749 5.144259 4.786930 6.323297 6.218059 2.159861 3.470088 5.523521 7.590271 1.092830 6.938169 3.943263 7.846526 2.194711 3.464961 4.947693 8.492383 0.000000 5.330970 5.814774 4.642357 2.613309 4.807853 6.171859 3.934523 6.316139 5.109959 3.439197 2.158499 7.426456 7.657333 3.944370 8.592430 1.093839 8.698470 3.459100 2.188510 7.617139 8.004472 5.036454 0.000000 6.334536 5.039110 5.403843 7.090336 4.769694 3.415599 5.786412 3.898041 5.380756 6.833085 7.522027 2.175183 3.447880 7.732726 1.095487 8.941975 2.174705 9.097385 9.636279 2.529839 4.362191 7.472131 9.566779 0.000000 5.301928 6.552920 6.432301 7.118679 5.346099 3.911638 5.802560 3.418443 4.784804 7.714250 7.966299 3.458897 2.181747 8.891127 2.177405 9.362687 1.094994 10.130555 10.341323 4.367903 2.538350 8.911270 9.731299 2.493042 0.000000 8.383288 4.859500 4.621543 5.345017 5.792593 7.155427 6.040522 8.089759 7.567851 3.420545 3.943590 7.809535 9.460038 2.165853 9.224546 3.440367 9.962010 1.094896 2.186606 7.374077 10.220161 2.533729 4.362331 9.865840 11.052695 0.000000 7.615948 6.125286 5.348065 4.597062 6.088526 7.549345 5.725449 8.086468 7.142023 3.908807 3.446483 8.559692 9.486273 3.444387 9.893933 2.165922 10.307996 2.185931 1.094768 8.431795 10.021163 4.367844 2.528626 10.729223 11.391485 2.511119 0.000000 0.8972478 0.2626758 0.2031904 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 44974 LenC2= 7581 LenP2D= 25551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.38D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.904170472262 -834.741800427354 0.162370044908 -835.114979027713 -0.373178600360 -834.949098441576 0.165880586138 -835.178612357948 -0.229513916372 -835.220733320404 -0.042120962456 -835.222915092165 -0.002181771761 -835.223423205493 -0.000508113329 -835.223491313231 -0.000068107738 -835.223494516430 -0.000003203199 -835.223538028653 -0.000043512223 -835.223537451136 0.000000577516 -835.223538403425 -0.000000952289 -835.223538443085 -0.000000039659 -835.223538491051 -0.000000047966 -835.223538510573 -0.000000019522 -835.223538511044 -0.000000000471 -835.223538511037 0.000000000007 -835.223538511054 -0.000000000017 -835.223538511075 -0.000000000021 -835.223538511 20 8.322182236592e+02 -4.516762580600e+03 1.564036090498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05721402e-01 -1.10819569e+00 1.74386823e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016571621 0.089033350 -0.000026746 -0.014001832 -0.100698562 0.000000700 0.020274922 0.079047278 0.000033625 0.023989383 0.016271959 -0.000000114 -0.018823590 0.029428913 0.000019959 0.018694902 0.009839929 -0.000010093 -0.014590132 -0.026249902 -0.000114593 0.007436879 -0.002964386 -0.000102279 0.024859876 -0.084445393 0.000186764 0.011766974 -0.001084931 -0.000020202 -0.011593144 0.012473420 0.000012080 -0.002070421 -0.017834879 0.000012783 -0.010243760 0.006416045 -0.000007713 -0.023271545 -0.013917898 -0.000010749 -0.000227265 -0.014712201 0.000007929 -0.009181554 0.010030355 -0.000000194 -0.012505358 0.008569656 0.000007877 0.014950164 0.002993750 0.000002418 0.016721227 -0.002710417 0.000005234 0.000002644 -0.000267762 -0.000002444 -0.000383828 0.002692958 0.000006935 -0.000335326 0.001795733 0.000003718 -0.001881925 -0.000154420 -0.000003367 -0.002050039 -0.001853150 -0.000004462 -0.004042584 -0.000663072 0.000002015 0.001542047 -0.002256713 0.000000516 0.001534906 0.001220340 0.000000402 0.100698562 0.022013907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.240368609021 -835.240721041017 -0.000352431995 -835.240648836620 0.000072204397 -835.240727981333 -0.000079144713 -835.240728366095 -0.000000384763 -835.240731113320 -0.000002747225 -835.240805127002 -0.000074013682 -835.240805434761 -0.000000307759 -835.240805294619 0.000000140142 -835.240805443346 -0.000000148727 -835.240805457039 -0.000000013694 -835.240805458615 -0.000000001576 -835.240805458851 -0.000000000236 -835.240805458876 -0.000000000025 -835.240805458895 -0.000000000019 -835.240805459 15 8.313408039285e+02 -4.494878730766e+03 1.553666992156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13257 0.85907 0.98373 0.86418 1.34462 1.07325 0.93529 0.38674 0.20748 0.33264 1.13273 0.85894 0.98022 0.96309 1.34776 0.82209 1.11873 0.46015 0.19903 0.42172 1.15940 0.83070 0.85932 0.69768 1.02366 0.95590 1.02395 0.12173 0.05209 0.35249 1.15983 0.83014 0.89377 0.79828 0.92772 1.14718 0.82167 -0.13383 0.19543 0.26023 1.17422 0.81386 0.75889 0.32881 0.89044 0.89111 0.83893 -0.09849 0.05435 0.20410 1.17432 0.81374 0.75429 0.45865 0.89409 0.94347 0.78016 -0.17031 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0.0679 0.0211 -987.4087 -991.0243 -272.6342 -0.0009 0.0115 -10.8334 0 -835.2408055 7.94E-9 1.263E-4 22.1497287,-14.7700829,-7.3796457,4.3493547,-0.0009499,0.000332 C01 [X(C15H8N2O2)] 0.3524234 -1.1016661 -0.0000122 @ 0.000090083 -0.000403747 0.000020273 -0.000067326 -0.000411564 0.000020947 0.000159583 0.000487012 -0.000054192 -0.000127397 -0.000214487 -0.000004270 -0.000014495 -0.000096018 0.000002399 -0.000031515 0.000068673 0.000004708 0.000232242 0.000137236 0.000039677 0.000033889 -0.000061799 0.000023494 -0.000156212 0.000514023 -0.000067034 -0.000298058 -0.000069661 0.000013675 0.000096216 0.000098555 0.000002284 0.000120096 -0.000045328 -0.000002707 0.000068505 0.000066042 0.000000888 0.000122455 0.000008338 0.000003464 -0.000122769 -0.000021592 -0.000000588 -0.000033207 0.000050125 -0.000000249 -0.000052301 -0.000083349 -0.000000698 -0.000065352 -0.000132064 -0.000000747 0.000089923 0.000108741 -0.000000960 0.000001602 -0.000004328 0.000000157 -0.000040164 0.000009261 0.000000412 -0.000016622 0.000008000 -0.000001101 -0.000026225 -0.000013100 0.000000035 0.000012532 -0.000018368 0.000000558 -0.000020023 0.000035817 -0.000000446 0.000023064 0.000006966 -0.000000321 0.000021476 -0.000023386 0.000000345 240.17269999999985 AuxInfo=1/0/N:15,17,19,18,12,13,16,14,6,8,11,10,7,5,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s3;s5;s4s5;s6;s1s7s8;s3;s4s10;s6;s8;s10;s12;s11;s13s15;s14;s16s18;s12;s13;s14;s16;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000249459 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:15,17,19,18,12,13,16,14,6,8,11,10,7,5,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s3;s5;s4s5;s6;s1s7s8;s3;s4s10;s6;s8;s10;s12;s11;s13s15;s14;s16s18;s12;s13;s14;s16;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4747.inp" -scrdir="/scratch/" chk=000249459-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 000249459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000519 0.000126 0.001376 0.000449 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -8.052029e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.6301468879 206 488 206 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:15,17,19,18,12,13,16,14,6,8,11,10,7,5,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s3;s5;s4s5;s6;s1s7s8;s3;s4s10;s6;s8;s10;s12;s11;s13s15;s14;s16s18;s12;s13;s14;s16;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.967646 0.000000 4.852255 1.326352 0.000000 3.085432 4.249307 2.922990 0.000000 3.601990 2.365662 1.367092 2.476847 0.000000 3.616618 3.007311 2.553316 3.675297 1.460896 0.000000 2.495205 3.670450 2.435068 1.335844 1.439653 2.384967 0.000000 2.478388 4.369761 3.671918 3.702831 2.334945 1.432703 2.400926 0.000000 1.256294 4.743150 3.688484 2.561131 2.384482 2.400625 1.527337 1.499475 0.000000 5.210698 2.401399 1.439267 2.506975 2.388762 3.803159 2.740342 4.669230 4.244391 0.000000 4.458394 3.703806 2.488444 1.402084 2.759821 4.195514 2.295628 4.639997 3.771050 1.444335 0.000000 4.893441 3.117297 3.258780 5.018797 2.618613 1.409316 3.768080 2.470600 3.736972 4.674173 5.355714 0.000000 3.154844 5.467195 4.956770 5.050885 3.672697 2.470660 3.780884 1.403294 2.619444 6.043131 6.040028 2.880109 0.000000 6.615611 2.800570 2.458853 3.791976 3.679700 5.003293 4.152883 6.005992 5.655875 1.412873 2.494080 5.651680 7.351285 0.000000 5.246158 4.520943 4.649220 6.071349 3.841409 2.421019 4.751346 2.802670 4.286183 6.041956 6.599715 1.418863 2.462522 7.063918 0.000000 5.459584 4.859064 3.775013 2.432772 4.184781 5.620337 3.608080 5.999142 4.985638 2.458035 1.425682 6.772067 7.387996 2.850878 8.025284 0.000000 4.549573 5.516432 5.343438 6.091694 4.252512 2.816822 4.763966 2.421643 3.864659 6.619265 6.891362 2.475641 1.417916 7.802119 1.418214 8.295257 0.000000 7.290782 4.204056 3.738770 4.250361 4.815057 6.219467 4.967754 7.076267 6.493989 2.426311 2.848761 6.985753 8.460502 1.404079 8.386001 2.453691 9.036057 0.000000 6.795684 5.056669 4.253374 3.720449 5.018005 6.478394 4.751007 7.073976 6.213915 2.814107 2.455391 7.468091 8.477003 2.458742 8.808536 1.401172 9.253656 1.426102 0.000000 5.790520 2.521688 3.099233 5.413569 2.937387 2.176862 4.292991 3.462097 4.576520 4.531091 5.473260 1.092251 3.972326 5.272161 2.200055 6.837760 3.471876 6.661000 7.339049 0.000000 2.981519 6.467835 5.841437 5.461672 4.502926 3.461418 4.309347 2.170285 2.903214 6.804431 6.604868 3.974767 1.094744 8.162531 3.463204 7.875918 2.199010 9.185790 9.060250 5.066942 0.000000 7.282120 2.435218 2.651491 4.663721 4.007749 5.144259 4.786930 6.323298 6.218059 2.159860 3.470088 5.523522 7.590271 1.092830 6.938169 3.943263 7.846526 2.194710 3.464960 4.947693 8.492383 0.000000 5.330971 5.814773 4.642358 2.613309 4.807854 6.171858 3.934523 6.316140 5.109959 3.439198 2.158499 7.426456 7.657333 3.944370 8.592430 1.093840 8.698470 3.459101 2.188511 7.617138 8.004472 5.036454 0.000000 6.334536 5.039111 5.403843 7.090336 4.769694 3.415600 5.786413 3.898041 5.380756 6.833085 7.522028 2.175183 3.447880 7.732726 1.095488 8.941974 2.174705 9.097385 9.636279 2.529840 4.362192 7.472131 9.566779 0.000000 5.301928 6.552921 6.432301 7.118679 5.346099 3.911639 5.802560 3.418443 4.784804 7.714251 7.966299 3.458897 2.181747 8.891127 2.177405 9.362687 1.094994 10.130554 10.341323 4.367904 2.538350 8.911270 9.731299 2.493042 0.000000 8.383288 4.859500 4.621544 5.345017 5.792594 7.155428 6.040522 8.089760 7.567852 3.420545 3.943591 7.809536 9.460038 2.165854 9.224546 3.440368 9.962010 1.094896 2.186606 7.374077 10.220161 2.533729 4.362332 9.865841 11.052696 0.000000 7.615948 6.125286 5.348065 4.597062 6.088527 7.549345 5.725449 8.086469 7.142024 3.908807 3.446483 8.559693 9.486273 3.444387 9.893933 2.165923 10.307996 2.185932 1.094769 8.431795 10.021163 4.367844 2.528626 10.729224 11.391485 2.511119 0.000000 C15H8N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:15,17,19,18,12,13,16,14,6,8,11,10,7,5,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:27O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s3;s5;s4s5;s6;s1s7s8;s3;s4s10;s6;s8;s10;s12;s11;s13s15;s14;s16s18;s12;s13;s14;s16;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8972478 0.2626758 0.2031904 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= 44974 LenC2= 7581 LenP2D= 25551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.38D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.922094680058 -834.893880660405 0.028214019653 -832.136707762638 2.757172897767 -834.874717595691 -2.738009833054 -834.823303322176 0.051414273516 -835.210322811486 -0.387019489310 -835.231190268293 -0.020867456807 -835.239025784800 -0.007835516507 -835.240376556229 -0.001350771429 -835.240572157890 -0.000195601661 -835.240596628411 -0.000024470521 -835.240660744361 -0.000064115950 -835.240716472720 -0.000055728359 -835.240727236335 -0.000010763615 -835.240730559786 -0.000003323451 -835.240805255400 -0.000074695615 -835.240805399166 -0.000000143766 -835.240805384386 0.000000014780 -835.240805470789 -0.000000086403 -835.240805645746 -0.000000174957 -835.240805648997 -0.000000003251 -835.240805649466 -0.000000000470 -835.240805649560 -0.000000000094 -835.240805649569 -0.000000000009 -835.240805649583 -0.000000000014 -835.240805650 25 8.313408056794e+02 -4.494878766107e+03 1.553667007890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746206. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.08D-14 1.19D-09 XBig12= 1.40D+03 1.88D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.08D-14 1.19D-09 XBig12= 6.17D+02 4.37D+00. 81 vectors produced by pass 2 Test12= 1.08D-14 1.19D-09 XBig12= 1.83D+00 1.26D-01. 81 vectors produced by pass 3 Test12= 1.08D-14 1.19D-09 XBig12= 2.02D-03 4.44D-03. 76 vectors produced by pass 4 Test12= 1.08D-14 1.19D-09 XBig12= 6.07D-07 6.92D-05. 22 vectors produced by pass 5 Test12= 1.08D-14 1.19D-09 XBig12= 4.06D-11 6.00D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.19D-09 XBig12= 6.32D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 424 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.587 -1.871 202.719 -0.007 0.005 64.896 736.862 29.186 619.068 -0.012 0.022 98.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1841.200S Sat Feb 3 12:50:25 2018 -18.77700 -18.77486 -14.15932 -14.03351 -10.00816 -9.98152 -9.98049 -9.97595 -9.97420 -9.95098 -9.94009 -9.93754 -9.93721 -9.93698 -9.93576 -9.93567 -9.93454 -9.93351 -9.93159 -1.03465 -0.96922 -0.90581 -0.83247 -0.81558 -0.79753 -0.75754 -0.71924 -0.70614 -0.69864 -0.65284 -0.63008 -0.58790 -0.57381 -0.56487 -0.53002 -0.52210 -0.50968 -0.47338 -0.46287 -0.45402 -0.44780 -0.42991 -0.41864 -0.41561 -0.41182 -0.40508 -0.40178 -0.39509 -0.37977 -0.37004 -0.35241 -0.34582 -0.34215 -0.34092 -0.32799 -0.32791 -0.28481 -0.25857 -0.25433 -0.24579 -0.24383 -0.23023 -0.21590 -0.21153 -0.13963 -0.12484 -0.07238 -0.05636 -0.04464 -0.01916 0.04024 0.05930 0.08183 0.09229 0.09978 0.10339 0.10745 0.11454 0.11553 0.12601 0.13226 0.14164 0.14523 0.14951 0.16483 0.17588 0.19074 0.19453 0.20768 0.21210 0.22109 0.23374 0.23688 0.24528 0.24853 0.25189 0.25901 0.27497 0.27876 0.28504 0.28779 0.28884 0.30288 0.31071 0.31809 0.32293 0.32834 0.33325 0.34239 0.34276 0.34339 0.35393 0.35502 0.35621 0.37187 0.37662 0.38111 0.38307 0.38562 0.39268 0.39925 0.40951 0.40987 0.41278 0.43201 0.43527 0.44245 0.45120 0.45984 0.46181 0.50631 0.51659 0.51873 0.52481 0.53703 0.54178 0.58104 0.58206 0.58297 0.59441 0.59532 0.59843 0.60785 0.62117 0.64367 0.64931 0.66333 0.69355 0.69601 0.71217 0.73912 0.75246 0.76383 0.77953 0.80919 0.83412 0.85202 0.89270 0.90018 0.91534 0.91943 0.93789 0.95289 0.96592 0.98121 0.99002 1.00546 1.01235 1.06051 1.06654 1.08868 1.11753 1.13077 1.13317 1.15436 1.18093 1.19558 1.22381 1.24466 1.27199 1.31852 1.44144 1.45347 1.47061 1.50635 1.64545 1.70742 22.22825 22.33199 22.46638 22.52377 22.54908 22.55811 22.56769 22.57778 22.62578 22.64162 22.65717 22.68119 22.72072 22.74326 22.76853 31.43811 31.54406 41.51561 41.53928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C C C C C H H H H H H H H -0.119571 -0.304455 -0.076915 0.099568 0.143743 0.349844 -0.332655 0.338758 -0.201379 0.308848 0.055191 -0.407681 -0.407135 -0.389215 -0.211864 -0.328427 -0.220371 -0.208244 -0.219005 0.305197 0.285616 0.302652 0.274841 0.238375 0.240008 0.242151 0.242123 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 N N C C C C C C C C C C C C C C C -0.119571 -0.304455 -0.076915 0.099568 0.143743 0.349844 -0.332655 0.338758 -0.201379 0.308848 0.055191 -0.102484 -0.121519 -0.086563 0.026511 -0.053586 0.019638 0.033907 0.023118 0.00000 -3.59211304e-01 -1.09947671e+00 1.18750479e-05 3.55587419e+02 -1.87127554e+00 2.02719313e+02 -6.58048699e-03 5.22859337e-03 6.48957805e+01 -7.8524 -5.1625 -2.4122 -0.0008 -0.0006 0.0005 54.7556 89.3121 133.9103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.7468 89.3090 133.9102 148.6418 150.3811 175.2942 251.0410 284.4422 307.9471 319.8367 340.7501 374.2193 414.4434 449.9075 471.4667 507.7558 529.6729 554.8681 560.1611 568.5170 602.1873 637.2770 658.4659 684.0059 695.6033 739.0115 770.3939 782.7164 785.2243 793.4078 851.8689 859.5145 894.4362 903.9296 916.1292 979.9610 980.4181 992.3306 1003.5280 1006.7081 1017.0315 1030.2165 1058.0485 1085.3865 1115.5745 1146.9874 1169.0414 1183.9199 1200.6635 1216.4418 1252.6091 1271.6615 1294.6986 1327.0914 1384.5482 1392.5110 1420.8934 1442.6073 1454.3786 1468.6001 1507.7017 1529.5443 1567.8721 1595.5610 1604.7955 1616.7047 1643.9708 3138.8711 3144.9585 3152.6840 3160.7143 3167.8702 3176.4590 3184.8597 3188.1780 6.2580 5.3984 5.0511 7.8159 5.7236 5.6038 8.8984 6.6967 7.6002 5.7308 6.7939 9.3341 3.4368 3.7464 4.2265 8.0538 8.5805 3.7269 9.3449 8.7897 5.2781 7.4171 5.1806 6.9333 7.3484 3.1672 1.8756 3.0730 1.3313 6.5831 3.7273 7.0451 1.4677 8.2289 1.5332 1.4300 1.3737 5.1261 1.3283 1.3590 2.0408 2.5366 4.2527 2.3381 1.8900 1.5805 1.2996 1.7675 1.9962 2.2621 2.3828 4.7077 2.1973 2.9828 3.7695 6.5950 2.9132 2.9048 2.6888 3.3542 6.0638 11.6756 7.3944 7.1831 7.5650 7.1402 12.0398 1.0866 1.0869 1.0917 1.0911 1.0981 1.0960 1.0981 1.0965 0.0111 0.0254 0.0534 0.1017 0.0763 0.1015 0.3304 0.3192 0.4246 0.3454 0.4648 0.7701 0.3478 0.4468 0.5535 1.2234 1.4183 0.6761 1.7276 1.6738 1.1277 1.7748 1.3234 1.9112 2.0949 1.0191 0.6559 1.1092 0.4836 2.4416 1.5937 3.0665 0.6918 3.9615 0.7582 0.8091 0.7779 2.9741 0.7881 0.8115 1.2437 1.5862 2.8049 1.6229 1.3858 1.2251 1.0464 1.4596 1.6955 1.9722 2.2028 4.4854 2.1701 3.0951 4.2575 7.5346 3.4653 3.5618 3.3509 4.2623 8.1213 16.0936 10.7096 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