Gaussian 09 GINC-KIMIK2064 CBGUSER 000290588 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s5s7;s6s8;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1982.inp" -scrdir="/scratch/" chk=000290588.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290588 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 7 4 8 5 6 6 11 12 9 11 10 12 13 15 14 16 23 24 17 25 18 26 19 27 20 28 21 29 22 30 21 31 22 32 33 34 1.3747 1.4176 1.3748 1.4176 1.3471 1.3471 1.4519 1.4511 1.4511 1.4527 1.3731 1.4527 1.3731 1.4063 1.407 1.4063 1.407 1.0744 1.0744 1.3967 1.0898 1.3967 1.0898 1.3956 1.092 1.3956 1.092 1.3987 1.0896 1.3987 1.0896 1.3993 1.0897 1.3993 1.0897 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 4 1 2 3 3 6 4 4 5 1 1 9 2 2 10 7 7 13 8 8 14 5 5 7 6 6 8 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 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 20 20 20 21 21 21 22 22 22 7 8 5 6 6 11 11 5 12 12 9 11 11 10 12 12 13 15 15 14 16 16 7 23 23 8 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 21 31 31 22 32 32 19 33 33 20 34 34 108.2988 108.299 108.3371 108.3372 123.8268 109.5514 126.6218 123.8279 109.5514 126.6206 115.8006 108.5762 135.6232 115.7984 108.5753 135.6263 119.7873 120.3748 119.8379 119.7866 120.3756 119.8377 105.2364 124.8506 129.913 105.237 124.8478 129.9152 119.8084 120.1746 120.017 119.8082 120.175 120.0168 119.9195 119.7402 120.3403 119.9193 119.7408 120.3399 120.2381 119.7822 119.9797 120.2383 119.7818 119.9799 120.1477 119.8416 120.0107 120.1481 119.8412 120.0108 120.0483 119.9829 119.9687 120.0484 119.9829 119.9687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 7 3 3 8 4 4 1 1 2 2 3 3 11 11 3 3 6 6 4 4 5 5 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 1 1 1 2 2 2 3 3 4 4 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 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 7 7 4 8 8 5 5 6 6 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 9 11 6 10 12 6 11 5 12 4 12 4 12 7 23 7 23 8 24 8 24 13 15 13 15 5 23 5 23 14 16 14 16 6 24 6 24 17 25 17 25 19 27 19 27 18 26 18 26 20 28 20 28 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 34 -0.0023 179.9969 -0.0043 -0.0083 179.9962 -0.0072 179.9982 0.0077 -179.9971 0.02 -179.9812 -0.0013 0.0076 179.9875 -0.0102 -179.9989 179.9997 0.011 -0.0241 179.9967 179.9936 0.0144 179.9929 -0.0082 -0.0055 179.9934 0.0086 179.9965 -179.993 -0.0051 179.9896 -0.0114 -0.0057 179.9934 0.0185 179.9962 -179.986 -0.0083 179.9968 -0.0032 -0.0022 179.9979 -179.9975 0.0028 0.0015 -179.9983 179.9971 -0.0036 -0.0019 179.9974 -179.9976 0.0032 0.0014 -179.9977 0.0023 -179.9983 -179.9978 0.0016 0.0015 -179.9993 -179.9979 0.0014 -0.0009 -180.0 179.9988 -0.0002 -0.0005 179.9997 179.9987 -0.0012 -0.0017 179.9988 179.9989 -0.0006 -0.0005 179.9991 -179.9998 -0.0001 0.001 -179.9995 -179.9999 -0.0005 0.0 -179.9996 179.9999 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 9368 LenP2D= 30026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.72D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01391 0.01392 0.01402 0.01553 0.01553 0.01707 0.01707 0.01769 0.01769 0.01818 0.01818 0.01991 0.01991 0.02016 0.02016 0.02062 0.02062 0.02075 0.02075 0.02101 0.02101 0.02103 0.02103 0.02110 0.02110 0.02113 0.02113 0.02120 0.02120 0.02126 0.02126 0.12852 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16509 0.21965 0.22000 0.22000 0.22001 0.23477 0.23513 0.23775 0.23953 0.24877 0.25000 0.25000 0.25000 0.25000 0.25126 0.28887 0.32791 0.34587 0.34614 0.34832 0.34842 0.34852 0.34854 0.34856 0.34863 0.34868 0.35087 0.36507 0.36684 0.36942 0.37466 0.37892 0.38438 0.40128 0.41272 0.41352 0.41401 0.41627 0.41628 0.43307 0.44898 0.44900 0.45239 0.45820 0.45891 0.45914 0.46272 0.46415 0.49772 0.49860 0.53925 0.54910 0.57480 RFO step: Lambda=-7.87070822D-06. 1 2 3 0.00139092 0.00000167 0.00000000 0.00000053 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.75292 2.67140 2.75292 2.67139 2.57783 2.57783 2.76350 2.71152 2.71152 2.76417 2.62419 2.76417 2.62419 2.68857 2.68848 2.68857 2.68848 2.05228 2.05228 2.66206 2.07029 2.66206 2.07029 2.66322 2.06784 2.66322 2.06784 2.67494 2.06969 2.67494 2.06969 2.67373 2.06982 2.67373 2.06982 2.06991 2.06991 1.90418 1.90418 1.81708 1.81708 2.08248 1.96546 2.23525 2.08248 1.96546 2.23525 2.04425 1.89172 2.34722 2.04425 1.89172 2.34722 2.09659 2.10508 2.08151 2.09659 2.10508 2.08151 1.84634 2.19341 2.24343 1.84634 2.19341 2.24343 2.09940 2.09359 2.09020 2.09940 2.09359 2.09020 2.09699 2.08236 2.10384 2.09699 2.08236 2.10384 2.09851 2.08901 2.09567 2.09851 2.08901 2.09567 2.10071 2.08805 2.09442 2.10071 2.08806 2.09442 2.08924 2.09635 2.09759 2.08924 2.09635 2.09759 -0.00001 -3.14159 0.00000 -0.00004 -3.14157 0.00004 -3.14159 0.00001 -3.14157 0.00004 -3.14157 0.00001 0.00002 -3.14159 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14158 3.14159 0.00000 3.14152 -0.00007 -0.00007 3.14152 0.00000 3.14159 -3.14159 0.00000 3.14152 -0.00008 -0.00009 3.14150 -0.00001 3.14158 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00008 -0.00083 -0.00008 -0.00083 -0.00051 -0.00051 -0.00024 0.00044 0.00044 0.00028 -0.00013 0.00028 -0.00013 -0.00006 -0.00004 -0.00006 -0.00004 0.00000 0.00000 0.00010 0.00000 0.00010 0.00000 0.00007 0.00003 0.00007 0.00003 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00007 -0.00001 0.00002 0.00002 0.00008 0.00008 -0.00004 -0.00004 0.00027 0.00006 -0.00033 0.00027 0.00006 -0.00033 0.00012 0.00030 -0.00042 0.00012 0.00030 -0.00042 0.00004 -0.00011 0.00007 0.00004 -0.00011 0.00007 -0.00039 0.00016 0.00023 -0.00039 0.00016 0.00023 -0.00003 0.00005 -0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00212 -0.00217 0.00212 -0.00217 -0.00042 -0.00042 0.00050 0.00019 0.00019 0.00034 -0.00013 0.00034 -0.00013 -0.00038 -0.00031 -0.00038 -0.00031 -0.00046 -0.00046 -0.00022 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-0.00021 -0.00021 0.00006 -0.00010 0.00006 -0.00010 -0.00003 0.00007 -0.00003 0.00007 -0.00022 -0.00008 -0.00022 -0.00008 -0.00006 -0.00011 -0.00006 -0.00011 -0.00003 -0.00003 -0.00023 -0.00023 -0.00056 -0.00056 0.00078 0.00070 -0.00148 0.00078 0.00070 -0.00148 0.00066 0.00194 -0.00260 0.00066 0.00194 -0.00260 0.00025 -0.00057 0.00032 0.00025 -0.00057 0.00032 -0.00185 0.00094 0.00091 -0.00185 0.00094 0.00091 -0.00022 0.00034 -0.00012 -0.00022 0.00034 -0.00012 -0.00001 0.00026 -0.00026 -0.00001 0.00026 -0.00026 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00027 0.00019 0.00009 -0.00027 0.00018 0.00009 0.00022 -0.00012 -0.00010 0.00022 -0.00012 -0.00010 0.00002 -0.00001 -0.00001 0.00013 -0.00008 -0.00010 -0.00001 -0.00002 -0.00007 -0.00012 -0.00004 0.00002 -0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 0.00006 0.00006 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.75410 2.66796 2.75410 2.66796 2.57670 2.57670 2.76306 2.71279 2.71279 2.76505 2.62389 2.76505 2.62389 2.68817 2.68817 2.68817 2.68817 2.05207 2.05207 2.66212 2.07019 2.66212 2.07019 2.66320 2.06791 2.66320 2.06791 2.67472 2.06961 2.67472 2.06961 2.67368 2.06971 2.67368 2.06971 2.06987 2.06987 1.90395 1.90395 1.81652 1.81652 2.08326 1.96616 2.23377 2.08326 1.96616 2.23377 2.04491 1.89366 2.34462 2.04491 1.89365 2.34462 2.09685 2.10451 2.08183 2.09685 2.10451 2.08183 1.84449 2.19435 2.24434 1.84449 2.19435 2.24434 2.09918 2.09393 2.09008 2.09918 2.09393 2.09008 2.09698 2.08262 2.10358 2.09698 2.08262 2.10358 2.09847 2.08906 2.09566 2.09847 2.08906 2.09566 2.10044 2.08824 2.09450 2.10044 2.08824 2.09450 2.08946 2.09623 2.09749 2.08946 2.09623 2.09749 0.00001 3.14158 -0.00001 0.00009 3.14154 -0.00007 3.14159 -0.00001 3.14155 -0.00008 3.14158 0.00002 0.00000 -3.14155 0.00001 -3.14158 3.14159 0.00000 0.00004 -3.14155 -3.14159 0.00001 3.14154 -0.00005 -0.00006 3.14154 0.00000 3.14159 -3.14159 0.00000 3.14152 -0.00007 -0.00006 3.14154 0.00002 -3.14158 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000833 0.000150 0.004933 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.007675e-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 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 7 4 8 5 6 6 11 12 9 11 10 12 13 15 14 16 23 24 17 25 18 26 19 27 20 28 21 29 22 30 21 31 22 32 33 34 1.4568 1.4136 1.4568 1.4136 1.3641 1.3641 1.4624 1.4349 1.4349 1.4627 1.3887 1.4627 1.3887 1.4227 1.4227 1.4227 1.4227 1.086 1.086 1.4087 1.0956 1.4087 1.0956 1.4093 1.0943 1.4093 1.0943 1.4155 1.0952 1.4155 1.0952 1.4149 1.0953 1.4149 1.0953 1.0953 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 4 1 2 3 3 6 4 4 5 1 1 9 2 2 10 7 7 13 8 8 14 5 5 7 6 6 8 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 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 20 20 20 21 21 21 22 22 22 7 8 5 6 6 11 11 5 12 12 9 11 11 10 12 12 13 15 15 14 16 16 7 23 23 8 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 21 31 31 22 32 32 19 33 33 20 34 34 109.1013 109.1014 104.1111 104.1111 119.3172 112.6125 128.0703 119.3172 112.6125 128.0703 117.127 108.3873 134.4857 117.127 108.3874 134.4856 120.126 120.612 119.262 120.126 120.612 119.262 105.7877 125.6732 128.5391 105.7877 125.6733 128.539 120.2869 119.9536 119.7594 120.2869 119.9537 119.7594 120.1484 119.3105 120.5411 120.1484 119.3105 120.5411 120.2358 119.6913 120.0729 120.2358 119.6913 120.0728 120.3621 119.6367 120.0012 120.3621 119.6368 120.0012 119.7048 120.1122 120.183 119.7048 120.1122 120.183 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 7 3 3 8 4 4 1 1 2 2 3 3 11 11 3 3 6 6 4 4 5 5 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 1 1 1 2 2 2 3 3 4 4 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 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 7 7 4 8 8 5 5 6 6 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 9 11 6 10 12 6 11 5 12 4 12 4 12 7 23 7 23 8 24 8 24 13 15 13 15 5 23 5 23 14 16 14 16 6 24 6 24 17 25 17 25 19 27 19 27 18 26 18 26 20 28 20 28 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 -0.0003 180.0001 0.0002 -0.0026 180.0014 0.002 180.0002 0.0004 180.0015 0.0022 180.0013 0.0004 0.0011 -179.9998 -0.0003 -180.0001 179.9999 0.0 -0.0011 -180.001 -180.0002 -0.0001 179.9961 -0.0039 -0.004 179.996 0.0 179.9999 -179.9998 0.0 179.9956 -0.0044 -0.0052 179.9947 -0.0006 -180.0007 -179.9998 0.0001 180.0 -0.0002 -0.0001 179.9998 180.0 -0.0001 0.0 179.9999 -180.0001 -0.0003 -0.0001 179.9997 180.0 -0.0001 0.0 -180.0002 0.0001 179.9999 -179.9998 0.0001 0.0001 180.0 -179.9997 0.0001 0.0 180.0 -179.9999 0.0001 0.0001 180.0 -179.9998 0.0002 -0.0001 179.9999 -179.9999 0.0001 -0.0001 179.9999 -179.9999 0.0001 0.0 -180.0 180.0 0.0 0.0 -180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s5s7;s6s8;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.799680 0.000000 1.374742 4.667868 0.000000 4.667878 1.374750 3.704273 0.000000 2.206755 3.605887 1.347078 2.469867 0.000000 3.605878 2.206757 2.469860 1.347071 1.451906 0.000000 1.417557 5.671493 2.263428 4.369763 2.244624 3.656865 0.000000 5.671472 1.417572 4.369738 2.263451 3.656875 2.244641 5.891869 0.000000 2.431555 7.024519 3.603629 5.684433 3.692848 5.084760 1.452721 7.326985 0.000000 7.024498 2.431528 5.684414 3.603620 5.084767 3.692858 7.326977 1.452708 8.767892 0.000000 2.266057 4.411607 2.286615 3.067782 1.451093 2.593705 1.373098 4.821905 2.616731 6.274529 0.000000 4.411566 2.266057 3.067744 2.286617 2.593700 1.451103 4.821874 1.373100 6.274510 2.616750 3.944353 0.000000 3.727919 7.415744 4.736810 6.041174 4.495841 5.737027 2.473443 7.956854 1.406307 9.409169 3.143564 7.068874 0.000000 7.415736 3.727904 6.041174 4.736819 5.737057 4.495875 7.956857 2.473429 9.409186 1.406314 7.068909 3.143599 10.205133 0.000000 2.781838 8.145137 4.145767 6.851069 4.627166 6.075100 2.481330 8.274272 1.406968 9.681008 3.823829 7.100746 2.434375 10.169065 0.000000 8.145115 2.781804 6.851046 4.145744 6.075097 4.627163 8.274264 2.481333 9.681002 1.406971 7.100759 3.823845 10.169041 2.434382 10.701725 0.000000 4.856308 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2.178450 6.890005 4.101256 9.853778 3.444158 10.664791 1.094256 11.232801 3.922932 11.948687 2.179651 12.212749 3.444564 6.728231 4.912025 9.151633 4.351419 10.631810 0.000000 5.884226 9.291350 7.007568 7.845594 6.630831 7.811285 4.669405 9.983472 3.445924 11.439699 5.236984 9.179520 2.170809 12.314376 3.923931 12.121677 1.095232 13.702657 3.441350 13.530567 2.181043 14.270824 4.967944 9.597594 2.494987 11.994139 5.018157 11.629729 0.000000 9.291350 5.884227 7.845593 7.007568 7.811285 6.630831 9.983472 4.669406 11.439699 3.445924 9.179520 5.236984 12.314377 2.170809 12.121677 3.923931 13.702657 1.095232 13.530566 3.441350 14.270824 2.181043 9.597592 4.967941 11.994140 2.494988 11.629729 5.018157 14.416297 0.000000 4.874617 10.382534 6.330204 9.010741 6.836307 8.297866 4.675008 10.498712 3.444840 11.894526 6.011113 9.282333 3.921323 12.311989 2.170827 12.970173 3.441030 13.701358 1.095299 14.294230 2.179755 14.637883 6.538868 9.200166 5.016868 11.641346 2.507012 12.835613 4.348114 14.125477 0.000000 10.382534 4.874617 9.010740 6.330204 8.297866 6.836308 10.498712 4.675008 11.894527 3.444840 9.282333 6.011112 12.311990 3.921323 12.970173 2.170828 13.701360 3.441030 14.294231 1.095299 14.637884 2.179755 9.200164 6.538866 11.641348 5.016868 12.835614 2.507013 14.125478 4.348114 15.134094 0.000000 6.175152 10.833309 7.560786 9.382624 7.634001 9.013650 5.397103 11.264285 3.934377 12.720123 6.443834 10.232613 3.440627 13.381260 3.442288 13.602305 2.181561 14.789959 2.181745 14.989959 1.095347 15.548420 6.566363 10.402736 4.342629 12.875002 4.349965 13.268386 2.513868 15.363914 2.513248 15.705367 0.000000 10.833308 6.175152 9.382623 7.560785 9.013649 7.634001 11.264284 5.397103 12.720123 3.934377 10.232612 6.443833 13.381260 3.440627 13.602305 3.442288 14.789959 2.181561 14.989958 2.181745 15.548420 1.095347 10.402734 6.566359 12.875002 4.342629 13.268385 4.349965 15.363914 2.513867 15.705366 2.513248 16.640587 0.000000 1.4604390 0.0845577 0.0799298 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 9336 LenP2D= 29854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.19D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -951.479506754742 -951.513426836050 -0.033920081308 -951.669930131250 -0.156503295200 -951.215785263971 0.454144867279 -951.687965534379 -0.472180270408 -951.736573672753 -0.048608138374 -951.736880401271 -0.000306728517 -951.736895001666 -0.000014600395 -951.736897141022 -0.000002139356 -951.736982392155 -0.000085251133 -951.736985837197 -0.000003445042 -951.736983355574 0.000002481623 -951.736986609116 -0.000003253542 -951.736986697081 -0.000000087965 -951.736986698128 -0.000000001047 -951.736986698232 -0.000000000104 -951.736986698254 -0.000000000023 -951.736986698237 0.000000000017 -951.736986698 18 9.480403734821e+02 -5.194355788493e+03 1.805572001480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16167115e-05 1.13027451e-05 4.20044872e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024770587 -0.007694362 0.000003430 0.024763338 0.007697361 0.000001058 0.050940782 0.025821666 0.000008231 -0.050931951 -0.025826465 0.000024579 -0.018669515 -0.022920047 -0.000024648 0.018674703 0.022925630 -0.000047102 -0.013160410 0.001322399 -0.000010784 0.013145072 -0.001333409 -0.000022283 0.009526578 -0.001014574 -0.000003129 -0.009515966 0.001024049 -0.000004266 0.013089006 0.004544493 0.000021999 -0.013090930 -0.004546362 0.000045682 0.001666668 -0.006914219 0.000000999 -0.001659593 0.006903462 0.000000155 0.002134087 0.010603557 0.000001276 -0.002130743 -0.010593994 -0.000000113 -0.001456968 -0.010833561 -0.000003226 0.001451815 0.010836257 -0.000002455 -0.004720551 0.008334253 -0.000001146 0.004717589 -0.008338509 0.000000881 -0.012253491 -0.000775352 0.000004173 0.012258523 0.000775810 0.000003138 -0.001401511 -0.008215139 -0.000001456 0.001404528 0.008216967 -0.000000239 0.002195906 -0.002974881 0.000000398 -0.002201286 0.002980588 0.000000593 0.000891459 0.000981951 0.000001277 -0.000895254 -0.000988000 0.000001506 -0.001450036 -0.003582053 -0.000001183 0.001450669 0.003582180 -0.000000501 -0.002171893 0.003090769 0.000000623 0.002171701 -0.003090174 0.000000343 -0.004063526 -0.000594764 0.000000949 0.004061784 0.000594472 0.000001240 0.050940782 0.010780393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.749274749558 -951.749337116626 -0.000062367068 -951.749313475513 0.000023641113 -951.749340483054 -0.000027007541 -951.749341630444 -0.000001147389 -951.749341673661 -0.000000043217 -951.749341682187 -0.000000008527 -951.749341682916 -0.000000000729 -951.749341682988 -0.000000000072 -951.749341682995 -0.000000000007 -951.749341683 10 9.471457953425e+02 -5.167005452230e+03 1.792541049678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.853228 -18.853227 -14.061799 -14.061799 -9.987029 -9.987023 -9.966932 -9.966750 -9.942026 -9.942019 -9.927052 -9.927045 -9.925394 -9.925391 -9.922384 -9.922379 -9.922046 -9.922046 -9.921129 -9.921124 -9.920670 -9.920670 -1.046380 -1.045116 -0.833712 -0.806161 -0.796535 -0.785849 -0.744480 -0.742436 -0.692911 -0.691368 -0.690631 -0.687595 -0.610066 -0.596895 -0.583801 -0.567190 -0.557159 -0.543691 -0.526917 -0.509259 -0.498579 -0.477934 -0.451726 -0.442053 -0.431536 -0.426750 -0.424162 -0.418625 -0.411231 -0.410182 -0.398207 -0.393795 -0.389346 -0.389048 -0.378028 -0.350014 -0.348319 -0.343386 -0.336987 -0.327719 -0.325264 -0.314671 -0.313983 -0.313752 -0.275505 -0.272860 -0.271224 -0.268514 -0.249716 -0.242017 -0.241279 -0.218533 -0.216996 -0.099425 -0.092626 -0.064039 -0.051992 -0.050292 -0.008606 -0.000268 0.010725 0.019991 0.059692 0.078632 0.081276 0.085972 0.098089 0.099827 0.100755 0.109586 0.110668 0.121696 0.121720 0.133213 0.134344 0.154660 0.155875 0.160954 0.172669 0.176036 0.190151 0.192419 0.198634 0.200994 0.209217 0.211334 0.216421 0.238623 0.245777 0.247740 0.249220 0.253059 0.256733 0.264109 0.264918 0.273836 0.286079 0.287657 0.297641 0.309601 0.310709 0.312302 0.316061 0.317163 0.320848 0.325064 0.336238 0.346923 0.352203 0.356096 0.356539 0.358820 0.361728 0.365436 0.370715 0.376074 0.381344 0.387844 0.394556 0.394816 0.395191 0.401671 0.407195 0.413902 0.414126 0.427622 0.436548 0.443968 0.451088 0.451107 0.452983 0.457207 0.472703 0.477817 0.483674 0.493091 0.502388 0.526047 0.536792 0.549009 0.549675 0.558799 0.576896 0.579865 0.580454 0.583823 0.603728 0.609892 0.615104 0.633721 0.649565 0.650248 0.659187 0.673029 0.674559 0.689030 0.706495 0.718312 0.722616 0.729387 0.752015 0.765046 0.832912 0.852339 0.874233 0.876390 0.891222 0.918880 0.925448 0.942089 0.949800 0.952188 0.956212 0.971665 0.993364 1.009444 1.022477 1.032204 1.040871 1.044474 1.072291 1.102723 1.127247 1.130346 1.162268 1.167747 1.197988 1.208042 1.247058 1.262387 1.297150 1.307826 1.363626 1.371644 1.402327 1.421894 1.481001 1.485058 1.736284 1.765065 22.233652 22.370596 22.456778 22.471185 22.487101 22.539633 22.539756 22.573351 22.585967 22.614920 22.658797 22.666643 22.669389 22.707790 22.730314 22.740106 22.765178 22.766765 31.474591 31.492272 41.497997 41.501474 29.115703 29.115759 22.047565 22.047702 15.953242 15.953864 15.952296 15.950450 15.953371 15.954169 15.952013 15.952780 15.954315 15.954698 15.955355 15.955922 15.955938 15.955982 15.954119 15.954696 15.955790 15.955833 2.386235 2.404327 2.069633 1.813583 1.559600 1.980030 1.779636 1.783493 1.679957 1.611129 1.628005 1.761230 1.775943 1.641375 1.686810 1.504029 1.547731 1.670253 1.730971 1.510614 1.187576 1.294078 1.309587 1.403061 1.454905 1.507763 1.372393 1.425579 1.500592 1.532648 1.543538 1.353186 1.203143 1.207653 1.537797 2.183609 0.990892 1.052689 2.257281 1.441458 1.476253 1.431716 1.621798 1.491060 1.299103 1.392576 2.140539 2.046013 1.695828 1.141457 1.215452 1.469231 1.366293 2.027275 1.623318 1.524508 1.382774 1.443751 1.758256 3.102909 1.690051 2.980523 1.871420 1.234692 1.286709 2.285534 1.751057 1.775393 1.766905 1.532398 1.245810 1.159593 1.170847 1.230660 1.278385 1.367607 1.360170 1.238913 1.483459 1.434554 2.051891 1.098696 1.242471 0.933330 1.014364 1.766370 1.386294 1.113226 1.745141 1.267736 1.667177 1.277038 2.017816 1.439034 1.409788 1.286492 1.880792 1.316246 1.431817 1.417909 2.056762 1.347338 1.742801 1.327375 1.657656 1.945486 1.421658 1.511016 1.779851 1.838434 1.960788 1.425560 1.502105 1.838113 1.757842 1.709997 1.462197 1.748975 1.422186 2.044482 1.535973 2.229729 1.503151 2.554713 2.216086 2.197399 2.139521 1.512357 1.515785 2.023212 2.363383 1.996801 1.525095 1.515734 2.418306 2.129026 2.643167 1.991192 1.514817 2.315168 2.158717 2.926219 2.029086 2.648789 1.858690 2.437950 2.588628 2.554581 3.203068 1.947656 2.109926 1.966023 2.256605 2.099260 2.809360 2.499450 2.746019 2.235804 2.644569 2.588710 2.092240 2.572670 2.499826 2.723145 2.593066 2.850067 2.910239 2.838592 2.739614 2.882033 2.952725 2.842017 2.853362 2.809886 2.971251 2.875334 3.022370 2.966210 2.996502 2.924265 2.599964 2.881430 2.595652 2.616632 2.830854 2.762348 2.935452 2.845121 2.739770 2.736420 2.805863 2.919156 2.838375 2.833714 4.117748 4.114991 2.926106 3.005460 5.276155 5.325984 57.413023 57.406204 57.410108 57.407924 57.416202 57.405749 57.405640 57.404205 57.400973 57.400900 57.397169 57.396715 57.396412 57.399598 57.393979 57.387508 57.381056 57.380207 80.065973 80.063910 105.841565 105.840141 9.471457953425D+02 PT1792S 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0.000023909 0.000463532 0.000004845 0.000445348 0.001395626 -0.000001167 -0.000445243 -0.001395540 -0.000002800 0.000982652 0.001371724 0.000000181 -0.000982430 -0.001371192 0.000002161 -0.000393525 -0.000341564 -0.000000074 0.000393385 0.000341241 0.000000258 -0.000604475 -0.000857659 -0.000000042 0.000604496 0.000857544 0.000000062 0.000181045 0.000068737 0.000000201 -0.000181088 -0.000068641 0.000000186 0.000183202 -0.000052451 -0.000000089 -0.000183151 0.000052394 -0.000000187 -0.000108261 -0.000032161 -0.000000093 0.000108431 0.000032049 -0.000000124 -0.000086905 0.000125157 -0.000000002 0.000086935 -0.000125030 0.000000011 0.000040041 -0.000057251 0.000000034 -0.000040118 0.000057276 0.000000032 0.000032907 0.000000492 0.000000196 -0.000033065 -0.000000504 0.000000231 -0.000022376 -0.000016424 -0.000000044 0.000022399 0.000016411 -0.000000024 -0.000019289 0.000043074 -0.000000050 0.000019320 -0.000043060 -0.000000100 -0.000001822 -0.000000646 0.000000036 0.000001775 0.000000678 0.000000011 0.000001280 -0.000006713 0.000000005 -0.000001306 0.000006675 0.000000026 -0.000018967 -0.000001711 -0.000000005 0.000018973 0.000001713 0.000000001 276.2047999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s5s7;s6s8;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000290588 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s5s7;s6s8;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19970.inp" -scrdir="/scratch/" chk=000290588-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 000290588 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001395 0.000381 0.005183 0.001939 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.013325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.5692970250 244 576 244 75 75 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s5s7;s6s8;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.837551 0.000000 1.456781 4.654119 0.000000 4.654119 1.456781 3.672746 0.000000 2.225319 3.627084 1.364127 2.439871 0.000000 3.627084 2.225319 2.439871 1.364127 1.462383 0.000000 1.413642 5.709499 2.338463 4.339860 2.251996 3.681855 0.000000 5.709498 1.413641 4.339859 2.338462 3.681854 2.251995 5.925919 0.000000 2.454314 7.059826 3.703204 5.644210 3.706733 5.114266 1.462738 7.365117 0.000000 7.059825 2.454314 5.644209 3.703204 5.114265 3.706732 7.365117 1.462738 8.812070 0.000000 2.272713 4.432613 2.329139 3.015696 1.434872 2.604843 1.388662 4.837835 2.629583 6.299711 0.000000 4.432613 2.272713 3.015696 2.329139 2.604843 1.434872 4.837836 1.388662 6.299712 2.629582 3.943294 0.000000 3.762148 7.438159 4.837703 5.981859 4.505298 5.763076 2.500551 7.984170 1.422728 9.446883 3.159007 7.087802 0.000000 7.438158 3.762149 5.981858 4.837703 5.763076 4.505297 7.984170 2.500552 9.446883 1.422728 7.087801 3.159006 10.241237 0.000000 2.831971 8.211939 4.277649 6.845710 4.675001 6.134422 2.506597 8.348216 1.422683 9.758061 3.859289 7.162274 2.454984 10.238750 0.000000 8.211937 2.831970 6.845709 4.277648 6.134421 4.675000 8.348216 2.506596 9.758061 1.422683 7.162272 3.859288 10.238750 2.454984 10.809022 0.000000 4.909871 8.830583 6.117104 7.373811 5.891519 7.169854 3.792079 9.392864 2.455637 10.855582 4.565101 8.484230 1.408702 11.640642 2.828700 11.638877 0.000000 8.830582 4.909871 7.373810 6.117104 7.169854 5.891518 9.392865 3.792080 10.855582 2.455637 8.484230 4.565100 11.640642 1.408702 11.638877 2.828700 13.042049 0.000000 4.241279 9.489697 5.685755 8.088326 6.021780 7.470726 3.795521 9.703431 2.454423 11.126832 5.073177 8.546458 2.826024 11.638700 1.409315 12.142306 2.447540 13.040757 0.000000 9.489697 4.241279 8.088326 5.685755 7.470726 6.021779 9.703431 3.795521 11.126833 2.454424 8.546458 5.073177 11.638701 2.826024 12.142307 1.409316 13.040758 2.447539 13.491056 0.000000 5.107169 9.770052 6.477523 8.323750 6.539783 7.924589 4.301758 10.176036 2.839031 11.630338 5.364558 9.137553 2.448748 12.285914 2.450275 12.526460 1.415516 13.694612 1.414879 13.910464 0.000000 9.770051 5.107169 8.323749 6.477522 7.924588 6.539782 10.176036 4.301758 11.630338 2.839031 9.137553 5.364557 12.285914 2.448748 12.526460 2.450275 13.694612 1.415516 13.910463 1.414878 14.456734 0.000000 3.332631 4.337222 3.362750 2.883724 2.248504 2.982103 2.233175 5.044859 3.096380 6.489850 1.086018 4.413023 3.132222 7.450509 4.473886 7.161092 4.504612 8.811096 5.519272 8.568626 5.538344 9.311538 0.000000 4.337224 3.332631 2.883726 3.362751 2.982104 2.248505 5.044862 2.233175 6.489852 3.096377 4.413025 1.086018 7.450511 3.132219 7.161095 4.473884 8.811099 4.504608 8.568628 5.519270 9.311541 5.538341 5.075319 0.000000 4.122702 6.797894 4.927829 5.350755 4.294625 5.366099 2.722285 7.504462 2.186522 8.956280 2.862253 6.764010 1.095551 9.869690 3.449737 9.627374 2.171806 11.247236 3.921569 11.036084 3.439492 11.782954 2.474057 7.275166 0.000000 6.797892 4.122702 5.350753 4.927828 5.366098 4.294624 7.504462 2.722286 8.956279 2.186522 6.764009 2.862252 9.869689 1.095552 9.627373 3.449737 11.247235 2.171807 11.036082 3.921569 11.782953 3.439492 7.275163 2.474053 9.609321 0.000000 2.459195 8.216359 3.889585 6.937820 4.593090 6.040736 2.720346 8.165516 2.178450 9.518315 4.101256 6.890005 3.444158 9.853777 1.094257 10.664790 3.922932 11.232800 2.179651 11.948686 3.444565 12.212748 4.912027 6.728233 4.351420 9.151631 0.000000 8.216358 2.459195 6.937820 3.889585 6.040736 4.593090 8.165517 2.720345 9.518316 2.178450 6.890005 4.101256 9.853778 3.444158 10.664791 1.094256 11.232801 3.922932 11.948686 2.179651 12.212749 3.444564 6.728231 4.912025 9.151633 4.351420 10.631809 0.000000 5.884226 9.291350 7.007568 7.845593 6.630831 7.811285 4.669405 9.983472 3.445924 11.439698 5.236984 9.179520 2.170809 12.314376 3.923931 12.121677 1.095232 13.702656 3.441351 13.530566 2.181044 14.270824 4.967943 9.597594 2.494987 11.994138 5.018158 11.629729 0.000000 9.291350 5.884227 7.845593 7.007569 7.811285 6.630831 9.983473 4.669407 11.439699 3.445925 9.179520 5.236985 12.314377 2.170810 12.121678 3.923932 13.702657 1.095233 13.530566 3.441350 14.270825 2.181044 9.597592 4.967941 11.994140 2.494989 11.629729 5.018158 14.416297 0.000000 4.874617 10.382533 6.330204 9.010740 6.836307 8.297866 4.675007 10.498711 3.444839 11.894526 6.011112 9.282333 3.921323 12.311989 2.170827 12.970172 3.441030 13.701358 1.095299 14.294229 2.179755 14.637883 6.538868 9.200166 5.016868 11.641345 2.507012 12.835613 4.348115 14.125477 0.000000 10.382534 4.874617 9.010740 6.330205 8.297866 6.836308 10.498713 4.675008 11.894528 3.444840 9.282333 6.011112 12.311991 3.921323 12.970174 2.170828 13.701359 3.441030 14.294230 1.095299 14.637885 2.179754 9.200165 6.538866 11.641348 5.016869 12.835614 2.507013 14.125478 4.348114 15.134094 0.000000 6.175152 10.833309 7.560786 9.382624 7.634002 9.013650 5.397103 11.264285 3.934377 12.720123 6.443834 10.232613 3.440627 13.381260 3.442288 13.602305 2.181561 14.789959 2.181746 14.989959 1.095347 15.548420 6.566363 10.402737 4.342628 12.875001 4.349966 13.268386 2.513868 15.363915 2.513249 15.705368 0.000000 10.833308 6.175151 9.382623 7.560785 9.013649 7.634001 11.264285 5.397103 12.720123 3.934377 10.232612 6.443833 13.381260 3.440627 13.602305 3.442288 14.789959 2.181561 14.989958 2.181745 15.548420 1.095347 10.402734 6.566359 12.875002 4.342629 13.268385 4.349965 15.363914 2.513868 15.705366 2.513247 16.640587 0.000000 C18H12N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:34OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s5s7;s6s8;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4604392 0.0845577 0.0799298 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= 12246 NPrTT= 64044 LenC2= 9336 LenP2D= 29854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.19D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -951.509910790938 -951.534567258092 -0.024656467154 -951.682757452682 -0.148190194590 -951.278540377602 0.404217075079 -951.708131649877 -0.429591272275 -951.748675270628 -0.040543620751 -951.749217236341 -0.000541965714 -951.749256039448 -0.000038803107 -951.749279702401 -0.000023662953 -951.749340920636 -0.000061218235 -951.749339589558 0.000001331079 -951.749341601051 -0.000002011493 -951.749341596975 0.000000004075 -951.749341623228 -0.000000026253 -951.749341625774 -0.000000002546 -951.749341625935 -0.000000000162 -951.749341625965 -0.000000000030 -951.749341625982 -0.000000000016 -951.749341626 18 9.471457944668e+02 -5.167005514126e+03 1.792541081008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084319. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.04D+03 2.11D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.99D+02 5.70D+00. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.51D+00 1.59D-01. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 9.84D-04 3.48D-03. 90 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.52D-07 4.86D-05. 23 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.53D-11 5.19D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.86D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.47D-14 Solved reduced A of dimension 523 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.597 4.318 200.638 0.000 0.002 82.363 728.710 2.679 504.809 0.000 0.007 123.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2358.800S 2018-04-12T05:57:53.000+02:00 -18.85323 -18.85323 -14.06180 -14.06180 -9.98703 -9.98702 -9.96693 -9.96675 -9.94203 -9.94202 -9.92705 -9.92704 -9.92539 -9.92539 -9.92238 -9.92238 -9.92205 -9.92205 -9.92113 -9.92112 -9.92067 -9.92067 -1.04638 -1.04512 -0.83371 -0.80616 -0.79653 -0.78585 -0.74448 -0.74244 -0.69291 -0.69137 -0.69063 -0.68759 -0.61007 -0.59689 -0.58380 -0.56719 -0.55716 -0.54369 -0.52692 -0.50926 -0.49858 -0.47793 -0.45173 -0.44205 -0.43154 -0.42675 -0.42416 -0.41863 -0.41123 -0.41018 -0.39821 -0.39379 -0.38935 -0.38905 -0.37803 -0.35001 -0.34832 -0.34339 -0.33699 -0.32772 -0.32526 -0.31467 -0.31398 -0.31375 -0.27551 -0.27286 -0.27122 -0.26851 -0.24972 -0.24202 -0.24128 -0.21853 -0.21700 -0.09943 -0.09263 -0.06404 -0.05199 -0.05029 -0.00861 -0.00027 0.01073 0.01999 0.05969 0.07863 0.08128 0.08597 0.09809 0.09983 0.10075 0.10959 0.11067 0.12170 0.12172 0.13321 0.13434 0.15466 0.15587 0.16095 0.17267 0.17604 0.19015 0.19242 0.19863 0.20099 0.20922 0.21133 0.21642 0.23862 0.24578 0.24774 0.24922 0.25306 0.25673 0.26411 0.26492 0.27384 0.28608 0.28766 0.29764 0.30960 0.31071 0.31230 0.31606 0.31716 0.32085 0.32506 0.33624 0.34692 0.35220 0.35610 0.35654 0.35882 0.36173 0.36544 0.37072 0.37607 0.38134 0.38784 0.39456 0.39482 0.39519 0.40167 0.40719 0.41390 0.41413 0.42762 0.43655 0.44397 0.45109 0.45111 0.45298 0.45721 0.47270 0.47782 0.48367 0.49309 0.50239 0.52605 0.53679 0.54901 0.54967 0.55880 0.57690 0.57987 0.58045 0.58382 0.60373 0.60989 0.61510 0.63372 0.64956 0.65025 0.65919 0.67303 0.67456 0.68903 0.70649 0.71831 0.72262 0.72939 0.75201 0.76505 0.83291 0.85234 0.87423 0.87639 0.89122 0.91888 0.92545 0.94209 0.94980 0.95219 0.95621 0.97167 0.99336 1.00944 1.02248 1.03220 1.04087 1.04447 1.07229 1.10272 1.12725 1.13035 1.16227 1.16775 1.19799 1.20804 1.24706 1.26239 1.29715 1.30783 1.36363 1.37164 1.40233 1.42189 1.48100 1.48506 1.73628 1.76506 22.23365 22.37060 22.45678 22.47118 22.48710 22.53963 22.53976 22.57335 22.58597 22.61492 22.65880 22.66664 22.66939 22.70779 22.73031 22.74011 22.76518 22.76676 31.47459 31.49227 41.49800 41.50147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.226422 -0.226421 -0.054097 -0.054097 0.105784 0.105784 0.261228 0.261228 0.288335 0.288335 -0.447365 -0.447365 -0.359470 -0.359470 -0.349958 -0.349959 -0.237971 -0.237971 -0.229705 -0.229705 -0.233294 -0.233294 0.280546 0.280546 0.232249 0.232248 0.268875 0.268875 0.233160 0.233160 0.233477 0.233477 0.234627 0.234627 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 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.226422 -0.226421 -0.054097 -0.054097 0.105784 0.105784 0.261228 0.261228 0.288335 0.288335 -0.166818 -0.166818 -0.127221 -0.127221 -0.081083 -0.081084 -0.004810 -0.004811 0.003773 0.003773 0.001333 0.001333 0.00000 -9.02925037e-07 -6.35981360e-07 2.07055908e-05 4.46597061e+02 4.31775938e+00 2.00638210e+02 -1.14266979e-04 2.06692171e-03 8.23633235e+01 -4.2235 -3.1779 -0.0009 0.0003 0.0008 9.1511 20.1030 24.7880 37.2521 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1030 24.7880 37.2521 37.7002 83.4381 84.7904 102.4889 138.5993 177.1092 188.8756 227.0659 288.3966 339.5642 366.9290 382.4526 398.7618 398.8192 436.3437 449.6906 483.0262 485.9666 519.8712 607.6764 614.0942 614.1883 649.3933 666.5596 673.5940 681.7922 693.2227 695.1636 716.5094 775.9379 776.0797 838.9482 845.3391 850.2652 857.3609 862.5419 863.4352 896.6864 910.5013 918.9624 933.2491 933.3125 976.5803 983.7762 983.7906 988.1901 989.0577 992.3207 1000.4493 1003.3267 1003.3375 1030.8765 1030.8801 1079.0226 1082.8885 1107.9835 1175.6932 1176.5015 1186.9452 1194.4410 1196.1241 1233.2099 1236.6076 1317.0205 1325.9884 1326.1430 1338.8240 1381.9529 1385.6553 1415.7921 1439.0321 1440.3216 1474.8187 1475.5982 1550.0234 1574.4238 1580.1942 1590.8636 1593.4337 1620.1241 1620.3239 3131.4329 3131.4479 3139.4898 3139.4939 3151.3910 3151.4007 3162.9698 3162.9849 3173.8332 3173.8828 3253.3021 3253.6884 6.3741 3.9249 6.1358 5.3280 5.0718 5.5073 5.7685 5.9160 5.7494 6.5092 4.6946 6.2775 7.7918 6.7273 8.0178 2.7974 2.8005 5.5944 11.7144 3.7608 4.0207 5.0858 8.9630 6.4676 6.4648 5.8593 3.0820 6.5036 6.2074 1.7890 1.9587 3.4637 1.7537 1.7504 14.0861 1.4066 1.3602 1.2964 1.4913 13.6948 8.4094 8.8261 10.0074 1.4283 1.4262 7.5513 1.3868 1.3868 5.9392 6.2994 4.6985 3.7490 1.3299 1.3298 1.9657 1.9396 1.5814 1.6205 1.8894 1.0867 1.0566 1.4736 1.1180 1.1553 4.1434 4.5439 2.3304 2.7382 1.3531 3.0641 7.3235 8.2033 8.6108 2.3405 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