Gaussian 09 GINC-KIMIK2077 CBGUSER 000297213 EM64L-G09RevD.01 21-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 286.17819999999983 0 1 AuxInfo=1/0/N:19,22,20,21,17,18,12,11,10,16,9,15,14,13,8,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35OO1O1O1NNNCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5;s6;s8s9;s8;s9s11;s2s5s7;s3s6s7;s1s4s8;s7;s16;s16;s1;s17;s18;s20s21;s9;s10;s10;s11;s12;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9365.inp" -scrdir="/scratch/" chk=000297213.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 000297213 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 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R38 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 16 16 17 17 18 18 19 19 19 20 20 21 21 22 15 19 13 14 15 6 8 13 9 14 13 14 16 10 11 15 10 12 23 24 25 12 26 27 17 18 20 28 21 29 30 31 32 22 33 22 34 35 1.3673 1.4571 1.198 1.1997 1.2057 1.4462 1.53 1.4665 1.5309 1.4628 1.4462 1.4456 1.4467 1.5721 1.5379 1.5137 1.5659 1.5351 1.0975 1.1039 1.0967 1.3464 1.0768 1.0743 1.4055 1.4057 1.3964 1.0929 1.3961 1.0934 1.0944 1.0956 1.0953 1.3981 1.0903 1.3984 1.0904 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 6 6 8 5 5 9 13 13 14 5 5 5 10 10 11 6 6 6 10 10 12 8 8 8 9 9 24 8 8 12 9 9 11 2 2 5 3 3 6 1 1 4 7 7 17 16 16 20 16 16 21 1 1 1 30 30 31 17 17 22 18 18 22 20 20 21 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 19 8 13 13 9 14 14 14 16 16 10 11 15 11 15 15 10 12 23 12 23 23 9 24 25 24 25 25 12 26 26 11 27 27 5 7 7 6 7 7 4 8 8 17 18 18 20 28 28 21 29 29 30 31 32 31 32 32 22 33 33 22 34 34 21 35 35 116.2547 105.0236 108.4563 120.9515 105.7985 108.5236 120.0384 110.4431 124.6961 124.8574 98.2366 107.4241 113.1008 100.2299 118.9317 116.6135 98.0027 106.9814 111.2329 100.1625 119.1547 118.7238 92.1193 113.5036 113.7751 114.7691 114.1355 108.0749 106.9614 121.8534 131.1781 107.6113 122.4799 129.8983 125.4312 128.3457 106.0003 125.4222 128.3281 106.1147 123.5179 109.5655 126.8486 119.6334 119.6338 120.7327 119.1083 121.2486 119.6388 119.1239 121.2126 119.6626 110.0751 102.1993 109.0006 112.3222 110.989 111.8757 120.6701 119.3349 119.9949 120.6586 119.3425 119.9989 119.7059 120.1582 120.1359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 19 19 15 15 15 8 8 13 13 6 6 6 13 13 13 6 6 8 8 5 5 5 14 14 14 5 5 9 9 14 14 16 16 13 13 16 16 13 13 14 14 5 5 5 11 11 11 15 15 15 5 5 10 10 15 15 5 5 10 10 11 11 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 8 8 26 26 7 7 18 18 7 7 17 17 16 16 28 28 16 16 29 29 17 17 33 33 18 18 34 34 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 15 15 19 19 19 6 6 6 6 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 8 30 31 32 9 14 9 14 10 11 15 10 11 15 2 7 2 7 10 12 23 10 12 23 3 7 3 7 2 5 2 5 3 6 3 6 17 18 17 18 9 24 25 9 24 25 9 24 25 12 26 12 26 12 26 1 4 1 4 1 4 8 24 25 8 24 25 8 24 25 11 27 11 27 11 27 9 27 9 27 20 28 20 28 21 29 21 29 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 35 4.9495 -177.8677 -55.1548 -174.6753 66.795 0.2099 -129.8403 130.8241 0.7739 -37.5535 65.9503 -163.9355 -160.453 -56.9492 73.165 178.3691 3.423 -60.3793 124.6746 37.3597 -65.8921 162.9801 160.3846 57.1328 -73.995 179.2765 -4.6599 57.5799 -126.3566 178.7596 -6.4915 -1.8821 172.8667 -177.124 6.9654 3.5191 -172.3915 165.4788 -14.4099 -15.254 164.8572 57.8686 -60.3783 175.4768 -51.6172 -169.8642 65.991 -179.9241 61.829 -62.3159 -67.4482 111.6859 34.6281 -146.2378 164.4395 -16.4264 72.4503 -110.4849 -41.9895 135.0753 -162.2501 14.8147 -57.4582 59.7089 -174.7583 51.4973 168.6645 -65.8027 -177.2735 -60.1063 65.4265 66.9297 -111.9997 -34.7609 146.3097 -166.2607 14.8099 -0.0102 178.8126 -179.033 -0.2102 -179.8823 0.8652 0.0052 -179.2473 179.7102 0.0686 -0.1773 -179.8189 0.1696 -179.8078 179.4343 -0.5431 0.1778 -179.883 179.8251 -0.2357 -0.1699 179.9061 179.8073 -0.1166 -0.0066 179.9173 -179.9454 -0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10983 LenP2D= 35569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.17D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00342 0.00860 0.00927 0.01001 0.01044 0.01220 0.01584 0.01668 0.01773 0.01924 0.01987 0.02020 0.02072 0.02103 0.02106 0.02109 0.02113 0.02126 0.02128 0.02189 0.02552 0.03151 0.03724 0.04006 0.04467 0.04592 0.05049 0.05176 0.05559 0.05888 0.06757 0.08173 0.08335 0.09690 0.10190 0.10670 0.13166 0.14607 0.15182 0.15748 0.15933 0.15960 0.16000 0.16000 0.16023 0.16026 0.16061 0.16544 0.18454 0.20243 0.21753 0.22018 0.23112 0.23271 0.23455 0.24187 0.24600 0.24974 0.25024 0.25053 0.25308 0.25793 0.26248 0.26773 0.28973 0.30528 0.31368 0.33259 0.33912 0.34042 0.34153 0.34185 0.34206 0.34320 0.34346 0.34434 0.34766 0.34776 0.35057 0.35175 0.36419 0.36724 0.37373 0.37598 0.38718 0.38941 0.41299 0.41466 0.44687 0.45643 0.45996 0.47348 0.50753 0.52063 0.54019 0.83967 1.00720 1.05406 RFO step: Lambda=-3.21572565D-07. 1 2 0.00077495 0.00000042 0.00000040 0.00000028 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 R38 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.60989 2.80794 2.36870 2.36927 2.36350 2.74968 2.87247 2.66625 2.87993 2.67003 2.72026 2.71947 2.72410 2.97426 2.90589 2.86901 2.95075 2.90659 2.06879 2.07948 2.07566 2.58361 2.06117 2.06230 2.67991 2.68023 2.66722 2.06276 2.66483 2.06371 2.08384 2.07512 2.08300 2.66986 2.07014 2.67159 2.07006 2.06981 2.01747 1.84500 1.90609 2.20809 1.83622 1.89664 2.21624 1.93646 2.16649 2.17960 1.70460 1.85330 1.99619 1.76206 2.06329 2.03968 1.70774 1.85610 1.93256 1.76690 2.07430 2.07980 1.61588 1.96868 1.95409 1.98524 1.96172 1.95484 1.86673 2.15247 2.25929 1.86827 2.17685 2.23161 2.20342 2.24979 1.82943 2.19962 2.24870 1.83401 2.17661 1.94909 2.15649 2.10129 2.08300 2.09885 2.08395 2.09592 2.10307 2.08633 2.09818 2.09847 1.92470 1.82561 1.91160 1.94621 1.91292 1.94118 2.10798 2.07852 2.09668 2.10618 2.08014 2.09687 2.08303 2.10037 2.09978 0.08342 -3.10497 -1.01942 -3.11400 1.08715 -0.00721 -2.42584 2.41556 -0.00307 -0.64340 1.16853 -2.83877 -2.90033 -1.08840 1.18748 -3.05553 0.11908 -0.82265 2.35196 0.66147 -1.15725 2.84232 2.90095 1.08223 -1.20138 3.06856 -0.11450 0.85295 -2.33011 2.97944 -0.19636 -0.12533 2.98205 -2.98961 0.19505 0.11483 -2.98370 2.66257 -0.48902 -0.43710 2.69450 1.00710 -1.03742 3.02180 -0.88159 -2.92611 1.13311 -3.12914 1.10952 -1.11444 -1.17886 1.86755 0.59094 -2.64583 2.85359 -0.38319 0.79284 -2.39492 -1.19967 1.89576 2.97327 -0.21448 -1.01296 1.01744 -3.02106 0.88044 2.91084 -1.12766 -3.08875 -1.05835 1.18634 1.18405 -1.84376 -0.59149 2.66389 -2.90215 0.35322 -0.00325 3.01987 -3.04183 -0.01871 3.12527 0.00727 -0.00624 -3.12424 -3.13350 0.02949 -0.00188 -3.12208 0.00955 -3.13520 3.12745 -0.01729 0.00687 -3.13732 3.12707 -0.01713 -0.00465 3.13668 3.14012 -0.00174 -0.00364 3.13821 3.14057 -0.00075 -0.00006 0.00004 -0.00014 -0.00023 -0.00019 -0.00009 0.00011 -0.00001 -0.00003 0.00001 0.00002 0.00005 0.00004 0.00000 -0.00006 0.00009 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00007 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00005 0.00000 -0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 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0.00038 -0.00002 -0.00050 -0.00010 -0.00035 0.00005 -0.00022 -0.00007 0.00006 0.00020 0.00023 0.00013 -0.00004 -0.00014 0.00004 0.00001 -0.00011 -0.00013 -0.00006 0.00000 0.00004 0.00010 -0.00014 0.00002 -0.00012 0.00004 0.00015 -0.00001 0.00009 -0.00007 -0.00001 0.00011 -0.00009 -0.00012 -0.00013 0.00000 0.00060 0.00009 0.00012 0.00017 -0.00003 0.00003 0.00009 -0.00003 -0.00027 0.00020 0.00002 -0.00005 0.00001 -0.00001 0.00003 0.00008 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00007 -0.00013 -0.00044 -0.00001 0.00004 -0.00030 -0.00009 -0.00001 0.00010 0.00011 -0.00014 -0.00032 0.00001 0.00031 0.00005 0.00010 -0.00007 0.00002 -0.00001 -0.00015 0.00010 0.00000 0.00011 0.00016 0.00003 -0.00007 -0.00018 -0.00002 0.00014 -0.00013 0.00002 0.00007 -0.00007 0.00001 -0.00013 0.00012 0.00004 -0.00008 0.00002 0.00008 0.00001 -0.00007 0.00007 -0.00010 0.00004 -0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00004 0.00010 -0.00003 -0.00004 0.00005 -0.00005 -0.00003 0.00007 -0.00004 -0.00006 0.00011 -0.00005 0.00006 -0.00001 -0.00005 0.00005 0.00047 0.00013 0.00013 0.00015 -0.00038 -0.00001 -0.00113 -0.00076 0.00035 0.00037 0.00007 0.00106 0.00107 0.00077 0.00078 0.00069 0.00007 -0.00002 0.00026 0.00025 0.00015 0.00002 0.00001 -0.00008 0.00119 0.00048 0.00146 0.00075 -0.00049 -0.00040 -0.00060 -0.00051 -0.00080 -0.00007 -0.00069 0.00004 -0.00192 -0.00100 -0.00204 -0.00112 -0.00023 -0.00029 -0.00026 -0.00011 -0.00017 -0.00014 -0.00039 -0.00045 -0.00042 0.00017 0.00006 0.00026 0.00015 0.00070 0.00059 0.00071 0.00113 0.00058 0.00101 0.00025 0.00067 -0.00007 0.00006 -0.00023 -0.00012 0.00002 -0.00028 -0.00010 0.00003 -0.00026 0.00035 0.00013 0.00027 0.00005 0.00040 0.00018 -0.00031 -0.00007 -0.00020 0.00003 0.00070 0.00033 -0.00022 -0.00060 -0.00069 -0.00055 0.00022 0.00037 -0.00010 -0.00013 0.00027 0.00025 0.00010 0.00004 -0.00005 -0.00011 0.00043 0.00001 0.00045 0.00003 -0.00042 -0.00001 -0.00036 0.00006 -0.00011 0.00006 -0.00021 -0.00027 -0.00026 -0.00025 0.00053 0.00009 -0.00013 0.00016 0.00006 0.00016 0.00012 -0.00005 -0.00027 0.00026 0.00013 -0.00001 0.00001 0.00003 0.00005 0.00002 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00007 0.00004 0.00002 -0.00031 -0.00002 0.00007 -0.00017 -0.00008 0.00013 -0.00005 0.00003 0.00001 -0.00038 -0.00007 0.00037 0.00005 0.00010 -0.00009 0.00004 0.00004 -0.00017 0.00007 -0.00006 0.00016 0.00023 0.00011 -0.00001 -0.00035 -0.00001 0.00012 -0.00013 0.00001 0.00005 0.00001 0.00003 0.00000 -0.00001 0.00010 -0.00008 -0.00006 0.00019 -0.00008 -0.00007 -0.00005 0.00004 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00008 -0.00003 0.00014 -0.00004 -0.00003 0.00009 -0.00005 -0.00003 0.00011 -0.00008 0.00005 -0.00001 -0.00004 0.00017 0.00082 -0.00008 -0.00005 0.00003 -0.00044 -0.00025 -0.00079 -0.00061 0.00035 0.00028 0.00007 0.00056 0.00050 0.00028 0.00117 0.00064 0.00095 0.00042 0.00032 0.00026 0.00020 0.00025 0.00018 0.00013 0.00133 0.00030 0.00144 0.00042 -0.00101 -0.00045 -0.00100 -0.00045 -0.00097 0.00008 -0.00097 0.00009 -0.00080 -0.00015 -0.00080 -0.00015 -0.00029 -0.00043 -0.00028 -0.00030 -0.00043 -0.00029 -0.00055 -0.00069 -0.00054 0.00073 0.00048 0.00074 0.00049 0.00120 0.00095 0.00017 0.00082 0.00016 0.00081 -0.00012 0.00053 -0.00012 0.00006 -0.00034 -0.00018 0.00000 -0.00040 -0.00017 0.00001 -0.00039 0.00074 0.00013 0.00063 0.00003 0.00077 0.00016 -0.00081 -0.00017 -0.00056 0.00008 0.00048 0.00026 -0.00017 -0.00040 -0.00047 -0.00041 0.00018 0.00023 -0.00007 -0.00011 0.00016 0.00011 0.00004 0.00004 -0.00001 -0.00002 0.00029 0.00003 0.00033 0.00008 -0.00027 -0.00002 -0.00027 -0.00001 2.60977 2.80800 2.36849 2.36900 2.36324 2.74942 2.87300 2.66634 2.87980 2.67019 2.72032 2.71963 2.72422 2.97421 2.90562 2.86927 2.95089 2.90658 2.06879 2.07951 2.07571 2.58362 2.06120 2.06231 2.67992 2.68024 2.66724 2.06275 2.66485 2.06371 2.08384 2.07512 2.08301 2.66988 2.07014 2.67159 2.07006 2.06984 2.01754 1.84505 1.90611 2.20778 1.83620 1.89671 2.21606 1.93638 2.16662 2.17954 1.70463 1.85332 1.99582 1.76199 2.06366 2.03973 1.70784 1.85601 1.93261 1.76694 2.07413 2.07987 1.61582 1.96885 1.95432 1.98534 1.96171 1.95449 1.86672 2.15259 2.25916 1.86828 2.17690 2.23162 2.20346 2.24979 1.82941 2.19971 2.24862 1.83395 2.17679 1.94900 2.15642 2.10123 2.08304 2.09887 2.08395 2.09593 2.10306 2.08633 2.09817 2.09849 1.92468 1.82565 1.91152 1.94618 1.91306 1.94114 2.10794 2.07861 2.09663 2.10615 2.08025 2.09679 2.08308 2.10036 2.09974 0.08359 -3.10415 -1.01949 -3.11404 1.08718 -0.00765 -2.42609 2.41477 -0.00368 -0.64305 1.16881 -2.83871 -2.89977 -1.08791 1.18776 -3.05436 0.11972 -0.82170 2.35238 0.66179 -1.15699 2.84252 2.90120 1.08242 -1.20126 3.06989 -0.11420 0.85439 -2.32969 2.97844 -0.19682 -0.12633 2.98160 -2.99058 0.19513 0.11386 -2.98362 2.66177 -0.48917 -0.43790 2.69435 1.00681 -1.03785 3.02152 -0.88188 -2.92654 1.13283 -3.12969 1.10884 -1.11498 -1.17813 1.86804 0.59169 -2.64534 2.85479 -0.38223 0.79301 -2.39410 -1.19951 1.89657 2.97316 -0.21395 -1.01308 1.01750 -3.02140 0.88026 2.91084 -1.12806 -3.08892 -1.05834 1.18594 1.18479 -1.84363 -0.59085 2.66391 -2.90138 0.35339 -0.00406 3.01970 -3.04239 -0.01863 3.12576 0.00753 -0.00641 -3.12463 -3.13397 0.02907 -0.00170 -3.12185 0.00948 -3.13531 3.12761 -0.01718 0.00691 -3.13729 3.12706 -0.01714 -0.00437 3.13670 3.14045 -0.00166 -0.00392 3.13820 3.14031 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000030 0.004482 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.232541e-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 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 16 16 17 17 18 18 19 19 19 20 20 21 21 22 15 19 13 14 15 6 8 13 9 14 13 14 16 10 11 15 10 12 23 24 25 12 26 27 17 18 20 28 21 29 30 31 32 22 33 22 34 35 1.3811 1.4859 1.2535 1.2538 1.2507 1.4551 1.52 1.4109 1.524 1.4129 1.4395 1.4391 1.4415 1.5739 1.5377 1.5182 1.5615 1.5381 1.0948 1.1004 1.0984 1.3672 1.0907 1.0913 1.4181 1.4183 1.4114 1.0916 1.4102 1.0921 1.1027 1.0981 1.1023 1.4128 1.0955 1.4137 1.0954 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 6 6 8 5 5 9 13 13 14 5 5 5 10 10 11 6 6 6 10 10 12 8 8 8 9 9 24 8 8 12 9 9 11 2 2 5 3 3 6 1 1 4 7 7 17 16 16 20 16 16 21 1 1 1 30 30 31 17 17 22 18 18 22 20 20 21 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 19 8 13 13 9 14 14 14 16 16 10 11 15 11 15 15 10 12 23 12 23 23 9 24 25 24 25 25 12 26 26 11 27 27 5 7 7 6 7 7 4 8 8 17 18 18 20 28 28 21 29 29 30 31 32 31 32 32 22 33 33 22 34 34 21 35 35 115.5924 105.7109 109.211 126.5142 105.2076 108.6692 126.981 110.9512 124.1305 124.8817 97.6663 106.1865 114.3735 100.9585 118.2179 116.8651 97.8461 106.3467 110.7278 101.2357 118.8484 119.1636 92.5832 112.7973 111.9613 113.7457 112.3984 112.004 106.9559 123.3273 129.4479 107.0441 124.7244 127.8619 126.2468 128.9034 104.8185 126.0287 128.8409 105.081 124.7103 111.6743 123.5578 120.3949 119.3472 120.2554 119.4016 120.0872 120.4972 119.5379 120.217 120.2337 110.2774 104.6 109.5268 111.5094 109.6021 111.2217 120.7783 119.0906 120.1309 120.6752 119.183 120.1417 119.349 120.3422 120.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 19 19 15 15 15 8 8 13 13 6 6 6 13 13 13 6 6 8 8 5 5 5 14 14 14 5 5 9 9 14 14 16 16 13 13 16 16 13 13 14 14 5 5 5 11 11 11 15 15 15 5 5 10 10 15 15 5 5 10 10 11 11 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 8 8 26 26 7 7 18 18 7 7 17 17 16 16 28 28 16 16 29 29 17 17 33 33 18 18 34 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 15 15 19 19 19 6 6 6 6 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 8 30 31 32 9 14 9 14 10 11 15 10 11 15 2 7 2 7 10 12 23 10 12 23 3 7 3 7 2 5 2 5 3 6 3 6 17 18 17 18 9 24 25 9 24 25 9 24 25 12 26 12 26 12 26 1 4 1 4 1 4 8 24 25 8 24 25 8 24 25 11 27 11 27 11 27 9 27 9 27 20 28 20 28 21 29 21 29 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 4.7795 -177.9018 -58.4082 -178.4188 62.2892 -0.4132 -138.9907 138.4014 -0.1761 -36.8639 66.952 -162.6497 -166.1768 -62.3609 68.0374 -175.0689 6.8226 -47.1343 134.7572 37.8994 -66.3055 162.8527 166.2124 62.0075 -68.8343 175.8156 -6.5606 48.8705 -133.5057 170.7094 -11.2508 -7.1807 170.8591 -171.2919 11.1754 6.5791 -170.9535 152.5538 -28.0187 -25.0442 154.3834 57.7029 -59.4398 173.1366 -50.5112 -167.6538 64.9226 -179.2863 63.5711 -63.8525 -67.5437 107.0029 33.8585 -151.5949 163.4984 -21.955 45.4262 -137.2188 -68.7361 108.6189 170.3561 -12.2889 -58.0381 58.2949 -173.094 50.4456 166.7786 -64.6102 -176.9721 -60.6391 67.972 67.841 -105.6398 -33.8896 152.6296 -166.281 20.2382 -0.1861 173.0259 -174.2838 -1.0718 179.0649 0.4167 -0.3574 -179.0056 -179.5363 1.6894 -0.108 -178.8822 0.5469 -179.6335 179.1895 -0.9909 0.3936 -179.7554 179.1676 -0.9814 -0.2666 179.7183 179.9157 -0.0995 -0.2088 179.8064 179.9417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.17819999999983 AuxInfo=1/0/N:19,22,20,21,17,18,12,11,10,16,9,15,14,13,8,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35OO1O1O1NNNCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5;s6;s8s9;s8;s9s11;s2s5s7;s3s6s7;s1s4s8;s7;s16;s16;s1;s17;s18;s20s21;s9;s10;s10;s11;s12;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.031285 0.000000 6.453899 4.668883 0.000000 2.268004 3.558753 6.684643 0.000000 3.026803 2.371292 3.516906 3.451195 0.000000 4.127938 3.517150 2.369227 4.680389 1.446167 0.000000 5.244950 2.382588 2.383292 5.142475 2.326236 2.324507 0.000000 2.355215 3.177847 4.515971 2.436002 1.529982 2.362061 3.572540 0.000000 4.228907 4.547157 3.142524 4.648243 2.375010 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0.19560 0.50885 0.21325 0.51212 0.22606 0.51257 0.18891 0.51710 0.21135 0.50762 0.19866 0.50776 0.20011 0.51268 0.24498 0.51432 0.25029 0.51240 0.23685 0.51819 0.24927 0.51803 0.24898 0.51917 0.24712 -2.8225 0.9601 0.0583 2.9819 -102.8622 -121.5042 -132.0335 -3.5876 -9.6129 -9.1942 15.9378 -2.7042 -13.2336 -3.5876 -9.6129 -9.1942 -16.0539 4.2859 -16.9661 -34.8131 -25.5486 5.8689 -15.6610 12.3164 1.7457 14.9248 -5735.1041 -1797.3046 -563.9171 -61.0295 -46.7958 -197.6861 -122.5469 199.1268 -76.2607 -1191.2471 -1258.5471 -422.8046 -77.2001 -32.6639 -80.6911 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 0 286.17819999999983 AuxInfo=1/0/N:19,22,20,21,17,18,12,11,10,16,9,15,14,13,8,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35OO1O1O1NNNCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5;s6;s8s9;s8;s9s11;s2s5s7;s3s6s7;s1s4s8;s7;s16;s16;s1;s17;s18;s20s21;s9;s10;s10;s11;s12;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540052 0.000000 6.351688 4.760683 0.000000 2.332145 3.989212 6.912261 0.000000 2.849934 2.377644 3.544088 3.628982 0.000000 4.076836 3.549489 2.377430 4.783426 1.455066 0.000000 4.865310 2.430974 2.430225 5.497578 2.258704 2.263925 0.000000 2.400255 3.190037 4.589794 2.443061 1.520045 2.371829 3.608961 0.000000 4.360228 4.580682 3.208363 4.588019 2.367099 1.523993 3.613054 2.266476 0.000000 3.156933 4.541907 4.542637 3.557726 2.329388 2.326039 4.329447 1.573911 1.561470 0.000000 3.796859 3.671005 4.495655 2.934288 2.445063 2.830459 3.811723 1.537730 2.338310 2.400411 0.000000 4.733494 4.469310 3.700322 4.208283 2.820150 2.451078 3.811043 2.336676 1.538103 2.395803 1.367186 0.000000 3.568399 1.253462 3.586699 4.181518 1.410917 2.336442 1.439499 2.617911 3.499515 3.709000 3.112443 3.594745 0.000000 5.156633 3.586039 1.253762 5.774007 2.330183 1.412919 1.439080 3.502353 2.628595 3.708231 3.607867 3.125196 2.371618 0.000000 1.381094 3.344413 5.982900 1.250712 2.553481 3.745242 4.605048 1.518216 3.738430 2.653648 2.603761 3.717330 3.307898 4.815749 0.000000 6.044070 3.046301 3.059215 6.655427 3.647722 3.656318 1.441533 4.981851 4.991146 5.770903 5.069108 5.071551 2.545339 2.553760 5.846866 0.000000 7.316237 4.364189 2.954837 7.770746 4.719570 4.377457 2.481495 5.973358 5.551166 6.603571 5.805344 5.543686 3.782143 3.027527 7.003614 1.418147 0.000000 6.174535 2.975214 4.411824 6.932078 4.291889 4.659890 2.468546 5.619440 6.059665 6.582338 5.894962 6.149496 3.002728 3.783332 6.170770 1.418319 2.459607 0.000000 1.485897 4.394335 7.780519 2.754616 4.262128 5.546514 6.113423 3.773698 5.821028 4.547012 5.020731 6.087338 4.747541 6.563645 2.426570 7.156409 8.493388 7.057925 0.000000 8.483653 5.318342 4.263046 8.951788 6.022117 5.764541 3.766095 7.295179 6.962446 7.990753 7.121910 6.915013 4.957834 4.421117 8.227928 2.443067 1.411429 2.825700 9.564927 0.000000 7.528424 4.259956 5.370044 8.236574 5.695176 5.980539 3.757635 7.008686 7.370479 7.972672 7.191104 7.403138 4.395625 4.965946 7.535059 2.443819 2.828072 1.410166 8.325849 2.439816 0.000000 8.586501 5.286488 5.319787 9.166834 6.440112 6.453638 4.272154 7.751412 7.768916 8.601512 7.736224 7.743766 5.215145 5.232945 8.469185 2.830714 2.455414 2.453853 9.501564 1.412830 1.413743 0.000000 5.278525 5.557098 3.199596 5.606426 3.320531 2.168416 4.260674 3.327321 1.094754 2.299184 3.341065 2.281521 4.405460 3.018789 4.755576 5.548401 5.915536 6.712138 6.736239 7.309408 7.963012 8.231605 0.000000 3.000266 4.794835 4.795304 4.065693 2.568660 2.567329 4.565603 2.242828 2.243415 1.100414 3.399486 3.399819 3.965014 3.965464 2.999835 5.977649 6.884025 6.684861 4.351402 8.239728 8.075942 8.773670 2.720654 0.000000 3.647178 5.399885 5.410413 3.583705 3.337573 3.337997 5.328874 2.230855 2.225245 1.098393 2.682907 2.681503 4.666742 4.671096 2.988312 6.764110 7.545028 7.593731 4.861134 8.940896 8.980452 9.589904 2.740707 1.822936 0.000000 4.202560 3.764607 5.250528 2.791356 3.208887 3.789501 4.316210 2.323212 3.412048 3.410373 1.090725 2.225726 3.526729 4.367861 2.888769 5.401033 6.125148 6.106703 5.210149 7.345316 7.325292 7.882986 4.384199 4.386978 3.553922 0.000000 5.804934 5.202059 3.803360 5.098547 3.772602 3.217393 4.303329 3.405753 2.338603 3.414870 2.211716 1.091322 4.339243 3.538491 4.737600 5.390834 5.602061 6.575858 7.135024 6.920481 7.720760 7.880392 2.713457 4.400154 3.565785 2.730132 0.000000 7.521082 4.867224 2.282972 7.863182 4.755245 4.122635 2.711261 5.896992 5.098747 6.336689 5.574027 5.073863 4.079881 2.726747 7.096336 2.180537 1.091566 3.448083 8.802618 2.178856 3.919557 3.445065 5.316240 6.687641 7.213298 5.969787 4.980873 0.000000 5.414882 2.363783 4.927326 6.313948 3.975838 4.644264 2.692856 5.241563 6.038916 6.299792 5.727495 6.180359 2.696191 4.073567 5.556681 2.182498 3.449395 1.092070 6.162355 3.917691 2.175328 3.442725 6.791884 6.327839 7.303193 5.919944 6.758442 4.351134 0.000000 2.135321 5.267661 8.438113 2.692184 4.925786 6.126081 6.927162 4.130211 6.142552 4.740043 5.255437 6.332006 5.561088 7.250645 2.710356 8.046578 9.341156 8.039496 1.102720 10.463362 9.327647 10.467623 7.022765 4.614116 4.803703 5.392111 7.356637 9.572054 7.180232 0.000000 2.058230 4.856372 8.085469 3.814632 4.693235 5.899836 6.442782 4.457272 6.310703 5.042450 5.835412 6.788795 5.165355 6.893107 3.300481 7.428041 8.793827 7.234345 1.098104 9.820731 8.464460 9.685870 7.145202 4.615485 5.442768 6.136267 7.862629 9.151809 6.291488 1.819282 0.000000 2.125513 4.053650 8.006228 2.790904 4.506239 5.905545 6.099384 4.111830 6.293633 5.173455 5.172410 6.359529 4.682682 6.758372 2.726591 6.995133 8.352246 6.750301 1.102275 9.330275 7.938390 9.158210 7.285685 5.121874 5.534159 5.163716 7.352618 8.754871 5.811567 1.801823 1.815800 0.000000 9.451349 6.331910 4.679886 9.839116 6.886201 6.474214 4.645094 8.113819 7.565417 8.718305 7.819160 7.477118 5.905236 5.080322 9.133154 3.432068 2.166949 3.921148 10.577614 1.095470 3.435655 2.179444 7.801430 9.004744 9.631351 8.040547 7.342147 2.498113 5.013141 11.449906 10.853065 10.363264 0.000000 7.879303 4.693688 6.395440 8.654505 6.371566 6.814563 4.632959 7.650605 8.225255 8.688891 7.930655 8.267488 5.050085 5.909580 7.997213 3.433060 3.923479 2.166786 8.508671 3.435544 1.095429 2.180348 8.868376 8.736829 9.696698 8.007128 8.647016 5.014961 2.494271 9.542540 8.580062 8.036035 4.345957 0.000000 9.613571 6.282489 6.318986 10.183597 7.528261 7.542710 5.367441 8.833443 8.852736 9.696784 8.795681 8.804346 6.286064 6.305252 9.515925 3.926011 3.447308 3.445721 10.473550 2.181562 2.182026 1.095297 9.293351 9.860863 10.683993 8.899347 8.898572 4.349859 4.346881 11.454894 10.633306 10.084258 2.516037 2.516554 0.000000 0.5543397 0.1932522 0.1573353 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= 238 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10992 LenP2D= 35544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.20D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1042.67853746005 -1042.08756834949 0.590969110554 -1042.82404198977 -0.736473640273 -1043.16299267577 -0.338950686002 -1043.17029636564 -0.007303689867 -1043.17680266544 -0.006506299801 -1043.17748534686 -0.000682681421 -1043.17759290564 -0.000107558787 -1043.17761182954 -0.000018923895 -1043.17761223397 -0.000000404428 -1043.17763410547 -0.000021871501 -1043.17763764048 -0.000003535015 -1043.17763564356 0.000001996922 -1043.17763807690 -0.000002433335 -1043.17763815942 -0.000000082522 -1043.17763816150 -0.000000002082 -1043.17763816162 -0.000000000118 -1043.17763816162 0.000000000002 -1043.17763816165 -0.000000000030 -1043.17763816 19 1.039272495241e+03 -6.053317655658e+03 2.162175026158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. -1.11046126e+00 3.77738017e-01 2.29462053e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 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 1 1 1 1 1 0.002285552 0.009610251 0.015199421 -0.000961582 -0.072069428 -0.027518797 0.035471880 0.066137350 0.011257394 -0.004264945 -0.030805488 -0.060524115 0.014409889 -0.012169214 -0.008467734 0.020682449 0.010848216 -0.003317939 -0.013617413 0.001256828 0.006939809 -0.005222256 0.007479168 -0.005036286 -0.008321515 -0.001277175 0.000260574 0.001993374 -0.002580120 0.010721537 -0.006772510 -0.018616678 0.004238505 0.001496476 0.015529710 0.012431026 -0.006971593 0.076251006 0.031219923 -0.045335044 -0.067481680 -0.008433323 0.007864591 0.032689731 0.043902179 -0.017466361 0.003762334 0.003406803 -0.001444593 0.012664177 0.000342243 -0.006632978 -0.010924796 0.001985994 -0.002666407 -0.001478858 0.007796894 0.006501788 0.006242410 -0.000652637 0.003437956 -0.008416419 -0.001184347 0.010805809 -0.002252657 -0.002480179 0.000438739 -0.002295741 -0.000048800 0.004373445 -0.000889368 -0.001145652 0.001236000 0.001189219 -0.005631427 0.002957798 -0.003182243 -0.009898373 0.005840456 0.006913714 -0.009233086 -0.000799469 -0.002479484 -0.000119698 0.000552760 0.002534687 -0.000506993 -0.004166712 -0.002949274 -0.003327639 -0.003646339 -0.005963551 0.000721669 0.000276264 -0.005800122 -0.001110209 0.002022642 0.002794974 -0.000305249 0.000733607 -0.003269879 -0.000289528 0.004908240 -0.001001598 -0.001191959 0.076251006 0.018805598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1043.19689645638 -1043.19703640803 -0.000139951648 -1043.19703211212 0.000004295906 -1043.19703911793 -0.000007005809 -1043.19713915147 -0.000100033539 -1043.19714248347 -0.000003331998 -1043.19713949593 0.000002987536 -1043.19714345232 -0.000003956387 -1043.19714358181 -0.000000129489 -1043.19714358416 -0.000000002356 -1043.19714358434 -0.000000000177 -1043.19714358439 -0.000000000045 -1043.19714358438 0.000000000006 -1043.19714358 13 1.038454937578e+03 -6.033876721463e+03 2.152923913018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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-0.000003017 -0.000000948 -0.000010788 0.000002076 0.000003691 0.000001566 -0.000002159 0.000012243 0.000018376 -0.000001726 -0.000004899 0.000006613 0.000013005 -0.000001152 0.000011566 0.000005208 -0.000009256 -0.000010658 0.000011573 -0.000000943 -0.000005552 0.000007847 -0.000007716 -0.000002893 286.17819999999983 AuxInfo=1/0/N:19,22,20,21,17,18,12,11,10,16,9,15,14,13,8,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35OO1O1O1NNNCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5;s6;s8s9;s8;s9s11;s2s5s7;s3s6s7;s1s4s8;s7;s16;s16;s1;s17;s18;s20s21;s9;s10;s10;s11;s12;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000297213 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.17819999999983 0 1 AuxInfo=1/0/N:19,22,20,21,17,18,12,11,10,16,9,15,14,13,8,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35OO1O1O1NNNCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5;s6;s8s9;s8;s9s11;s2s5s7;s3s6s7;s1s4s8;s7;s16;s16;s1;s17;s18;s20s21;s9;s10;s10;s11;s12;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10159.inp" -scrdir="/scratch/" chk=000297213-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297213 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 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000348 0.000089 0.047101 0.010804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.939264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.3006772168 246 580 246 78 78 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 35 35 35 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 0 286.17819999999983 AuxInfo=1/0/N:19,22,20,21,17,18,12,11,10,16,9,15,14,13,8,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35OO1O1O1NNNCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5;s6;s8s9;s8;s9s11;s2s5s7;s3s6s7;s1s4s8;s7;s16;s16;s1;s17;s18;s20s21;s9;s10;s10;s11;s12;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540053 0.000000 6.351688 4.760683 0.000000 2.332145 3.989212 6.912261 0.000000 2.849934 2.377644 3.544089 3.628981 0.000000 4.076836 3.549488 2.377431 4.783425 1.455066 0.000000 4.865310 2.430974 2.430225 5.497577 2.258704 2.263925 0.000000 2.400256 3.190038 4.589794 2.443061 1.520045 2.371829 3.608961 0.000000 4.360228 4.580683 3.208362 4.588020 2.367099 1.523993 3.613054 2.266477 0.000000 3.156933 4.541907 4.542638 3.557726 2.329388 2.326039 4.329447 1.573911 1.561471 0.000000 3.796859 3.671005 4.495656 2.934287 2.445063 2.830460 3.811723 1.537730 2.338311 2.400411 0.000000 4.733494 4.469310 3.700322 4.208283 2.820151 2.451078 3.811043 2.336676 1.538104 2.395803 1.367186 0.000000 3.568400 1.253461 3.586699 4.181518 1.410918 2.336443 1.439500 2.617912 3.499516 3.709000 3.112444 3.594746 0.000000 5.156633 3.586039 1.253762 5.774007 2.330184 1.412920 1.439079 3.502353 2.628595 3.708231 3.607867 3.125197 2.371619 0.000000 1.381094 3.344414 5.982900 1.250712 2.553480 3.745242 4.605048 1.518216 3.738430 2.653648 2.603761 3.717331 3.307899 4.815749 0.000000 6.044071 3.046301 3.059215 6.655427 3.647723 3.656318 1.441533 4.981852 4.991146 5.770903 5.069108 5.071551 2.545339 2.553760 5.846867 0.000000 7.316237 4.364189 2.954836 7.770746 4.719571 4.377457 2.481495 5.973359 5.551166 6.603572 5.805344 5.543686 3.782143 3.027527 7.003614 1.418147 0.000000 6.174536 2.975214 4.411824 6.932078 4.291889 4.659890 2.468546 5.619440 6.059665 6.582338 5.894962 6.149496 3.002727 3.783331 6.170770 1.418319 2.459607 0.000000 1.485897 4.394336 7.780519 2.754616 4.262128 5.546514 6.113423 3.773698 5.821028 4.547011 5.020731 6.087338 4.747542 6.563645 2.426570 7.156410 8.493388 7.057926 0.000000 8.483654 5.318342 4.263046 8.951788 6.022118 5.764542 3.766096 7.295179 6.962447 7.990754 7.121911 6.915014 4.957833 4.421117 8.227928 2.443067 1.411430 2.825700 9.564927 0.000000 7.528424 4.259957 5.370044 8.236574 5.695177 5.980539 3.757636 7.008686 7.370479 7.972672 7.191104 7.403138 4.395624 4.965946 7.535060 2.443820 2.828072 1.410166 8.325850 2.439815 0.000000 8.586501 5.286488 5.319787 9.166833 6.440112 6.453638 4.272154 7.751412 7.768916 8.601512 7.736224 7.743766 5.215144 5.232945 8.469185 2.830714 2.455414 2.453853 9.501564 1.412830 1.413742 0.000000 5.278525 5.557098 3.199596 5.606425 3.320531 2.168416 4.260674 3.327321 1.094754 2.299185 3.341065 2.281521 4.405461 3.018790 4.755576 5.548401 5.915536 6.712137 6.736239 7.309409 7.963012 8.231605 0.000000 3.000266 4.794835 4.795304 4.065693 2.568660 2.567329 4.565603 2.242828 2.243416 1.100414 3.399487 3.399820 3.965015 3.965464 2.999836 5.977649 6.884025 6.684861 4.351401 8.239729 8.075942 8.773669 2.720654 0.000000 3.647177 5.399885 5.410414 3.583704 3.337573 3.337997 5.328874 2.230855 2.225246 1.098393 2.682907 2.681503 4.666743 4.671097 2.988311 6.764110 7.545028 7.593731 4.861133 8.940897 8.980453 9.589904 2.740708 1.822937 0.000000 4.202560 3.764607 5.250528 2.791356 3.208887 3.789500 4.316210 2.323212 3.412049 3.410373 1.090725 2.225726 3.526729 4.367861 2.888769 5.401033 6.125148 6.106703 5.210149 7.345316 7.325293 7.882986 4.384199 4.386979 3.553921 0.000000 5.804935 5.202059 3.803360 5.098548 3.772602 3.217393 4.303329 3.405753 2.338604 3.414870 2.211717 1.091322 4.339243 3.538491 4.737600 5.390834 5.602061 6.575858 7.135024 6.920481 7.720760 7.880392 2.713457 4.400155 3.565786 2.730132 0.000000 7.521083 4.867225 2.282973 7.863182 4.755246 4.122635 2.711262 5.896992 5.098747 6.336690 5.574028 5.073863 4.079881 2.726748 7.096337 2.180537 1.091566 3.448084 8.802619 2.178857 3.919557 3.445065 5.316240 6.687642 7.213299 5.969788 4.980873 0.000000 5.414883 2.363783 4.927326 6.313948 3.975838 4.644264 2.692857 5.241563 6.038917 6.299793 5.727496 6.180360 2.696191 4.073567 5.556682 2.182499 3.449395 1.092070 6.162356 3.917691 2.175328 3.442725 6.791885 6.327839 7.303194 5.919944 6.758443 4.351135 0.000000 2.135321 5.267662 8.438113 2.692184 4.925786 6.126081 6.927162 4.130212 6.142553 4.740043 5.255437 6.332006 5.561088 7.250645 2.710356 8.046579 9.341157 8.039496 1.102719 10.463362 9.327648 10.467622 7.022766 4.614117 4.803703 5.392111 7.356638 9.572055 7.180233 0.000000 2.058230 4.856372 8.085469 3.814632 4.693235 5.899836 6.442783 4.457273 6.310704 5.042450 5.835412 6.788795 5.165355 6.893108 3.300481 7.428042 8.793827 7.234346 1.098104 9.820731 8.464460 9.685869 7.145203 4.615485 5.442768 6.136268 7.862630 9.151810 6.291489 1.819283 0.000000 2.125513 4.053650 8.006228 2.790904 4.506239 5.905545 6.099385 4.111830 6.293634 5.173455 5.172410 6.359530 4.682683 6.758372 2.726592 6.995134 8.352246 6.750302 1.102276 9.330275 7.938391 9.158210 7.285686 5.121874 5.534159 5.163717 7.352619 8.754872 5.811568 1.801823 1.815799 0.000000 9.451349 6.331910 4.679886 9.839116 6.886201 6.474214 4.645094 8.113820 7.565416 8.718305 7.819160 7.477118 5.905236 5.080322 9.133154 3.432068 2.166949 3.921148 10.577614 1.095470 3.435654 2.179445 7.801430 9.004744 9.631352 8.040548 7.342147 2.498113 5.013141 11.449907 10.853065 10.363264 0.000000 7.879304 4.693688 6.395440 8.654505 6.371567 6.814563 4.632959 7.650605 8.225255 8.688892 7.930656 8.267489 5.050084 5.909580 7.997213 3.433060 3.923479 2.166786 8.508672 3.435543 1.095429 2.180347 8.868377 8.736829 9.696698 8.007128 8.647016 5.014962 2.494271 9.542541 8.580063 8.036035 4.345957 0.000000 9.613572 6.282489 6.318986 10.183597 7.528261 7.542710 5.367442 8.833444 8.852736 9.696785 8.795681 8.804347 6.286064 6.305253 9.515925 3.926011 3.447309 3.445721 10.473551 2.181562 2.182026 1.095297 9.293352 9.860863 10.683994 8.899348 8.898572 4.349859 4.346882 11.454895 10.633306 10.084259 2.516037 2.516554 0.000000 C15H13N3O4 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 0 286.17819999999983 AuxInfo=1/0/N:19,22,20,21,17,18,12,11,10,16,9,15,14,13,8,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:35OO1O1O1NNNCCCC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5;s6;s8s9;s8;s9s11;s2s5s7;s3s6s7;s1s4s8;s7;s16;s16;s1;s17;s18;s20s21;s9;s10;s10;s11;s12;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5543397 0.1932522 0.1573353 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= 12561 NPrTT= 65481 LenC2= 10992 LenP2D= 35544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.20D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 238 238 239 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1042.68686560508 -1041.74591643959 0.940949165488 -1042.65948997274 -0.913573533147 -1043.18832941223 -0.528839439491 -1043.18631427729 0.002015134937 -1043.19307542933 -0.006761152037 -1043.19691439030 -0.003838960972 -1043.19704634023 -0.000131949927 -1043.19706634950 -0.000020009274 -1043.19709513160 -0.000028782101 -1043.19709867802 -0.000003546419 -1043.19709604654 0.000002631483 -1043.19710035244 -0.000004305899 -1043.19710059331 -0.000000240870 -1043.19710060222 -0.000000008910 -1043.19710060246 -0.000000000241 -1043.19710060260 -0.000000000145 -1043.19710060260 0.000000000009 -1043.19710060 18 1.038455201173e+03 -6.033877057461e+03 2.152924078469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.07D+02 1.04D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.70D+02 3.04D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 8.37D-01 6.60D-02. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 4.86D-04 1.48D-03. 91 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.09D-07 2.89D-05. 16 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.17D-11 3.35D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.57D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.468 4.441 199.252 -3.287 1.110 118.210 401.446 -17.768 424.606 -0.297 -18.593 231.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4811.800S 2018-04-21T17:53:30.000+02:00 -18.82702 -18.78209 -18.76283 -18.76259 -14.08686 -14.08487 -14.07648 -10.05255 -10.05042 -10.05041 -10.00502 -9.98856 -9.96211 -9.96038 -9.94431 -9.93814 -9.93766 -9.90911 -9.90879 -9.90845 -9.90754 -9.90722 -1.03484 -1.02803 -0.97469 -0.95750 -0.95274 -0.89211 -0.81742 -0.80145 -0.77363 -0.70728 -0.69603 -0.67999 -0.67794 -0.65983 -0.61353 -0.59346 -0.58423 -0.55008 -0.54442 -0.53609 -0.51137 -0.49993 -0.49075 -0.48337 -0.45586 -0.44860 -0.44015 -0.43770 -0.42430 -0.40807 -0.40420 -0.39526 -0.39151 -0.38713 -0.38394 -0.38003 -0.37683 -0.37252 -0.37090 -0.36892 -0.35861 -0.34090 -0.33592 -0.32399 -0.32020 -0.30915 -0.30394 -0.27541 -0.27330 -0.25896 -0.25293 -0.24923 -0.23733 -0.22744 -0.21213 -0.20448 -0.08264 -0.07069 -0.05405 -0.04247 -0.03748 -0.00410 0.02491 0.03330 0.06467 0.06803 0.08001 0.09161 0.09384 0.09526 0.09912 0.10353 0.10981 0.11339 0.13011 0.13250 0.13373 0.14270 0.14823 0.15859 0.16184 0.16426 0.16741 0.17199 0.17821 0.18311 0.19170 0.21049 0.21292 0.21615 0.22340 0.22535 0.22826 0.23077 0.23846 0.24342 0.25468 0.26938 0.27452 0.28015 0.28136 0.28445 0.29111 0.29278 0.30268 0.30717 0.31309 0.32283 0.33456 0.33943 0.34299 0.34535 0.35209 0.35845 0.36305 0.36651 0.36943 0.38695 0.38894 0.39464 0.39907 0.40558 0.41613 0.41917 0.42770 0.43493 0.43963 0.45010 0.45743 0.46717 0.47415 0.48706 0.49130 0.49493 0.50634 0.51018 0.52108 0.55668 0.57154 0.57326 0.57799 0.59847 0.60886 0.62080 0.62214 0.63073 0.63893 0.65685 0.65868 0.68146 0.70557 0.71599 0.72120 0.74770 0.76562 0.76799 0.77900 0.79670 0.82133 0.83058 0.84024 0.85251 0.86041 0.88132 0.88555 0.89939 0.91632 0.91987 0.92899 0.94907 0.95136 0.96950 0.97434 1.00106 1.00805 1.01920 1.03443 1.03650 1.04327 1.05290 1.05948 1.08628 1.10235 1.12548 1.13538 1.15895 1.18381 1.20294 1.23020 1.24217 1.27837 1.33595 1.33755 1.36709 1.41602 1.48335 1.52272 1.57041 1.62650 1.68843 1.72264 1.74378 22.27776 22.36254 22.40529 22.42851 22.47227 22.49623 22.53194 22.54529 22.55529 22.59617 22.62235 22.63003 22.67324 22.67816 22.76995 31.44984 31.50760 31.53116 41.48723 41.53460 41.53726 41.54955 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 35 O O O O N 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 H H H H H -0.245667 -0.224238 -0.233943 -0.214936 -0.132319 -0.091957 -0.376562 0.175620 -0.228224 -0.541968 -0.228821 -0.195956 0.199609 0.217596 0.159335 0.464883 -0.347934 -0.350020 -0.496105 -0.224246 -0.223103 -0.243558 0.296477 0.281243 0.266658 0.287145 0.261836 0.286554 0.276786 0.243139 0.239810 0.255080 0.228751 0.228897 0.230138 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 O O N N N C C C C C C C C C C C C C C C -0.245667 -0.224238 -0.233943 -0.214936 -0.132319 -0.091957 -0.376562 0.175620 0.068252 0.005932 0.058324 0.065880 0.199609 0.217596 0.159335 0.464883 -0.061380 -0.073233 0.241925 0.004505 0.005795 -0.013420 0.00000 1.04362378e+00 2.31841403e-01 -3.20285742e-01 2.47467803e+02 4.44132962e+00 1.99251652e+02 -3.28676372e+00 1.10973631e+00 1.18209892e+02 -7.6662 -3.2909 0.0004 0.0007 0.0008 11.6941 27.2297 30.2828 48.4921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1803 30.2692 48.4412 56.1078 75.7273 87.0415 112.9696 117.1528 146.6555 165.8147 192.3940 268.0703 278.9272 284.6271 294.7149 316.6233 349.0906 363.9855 391.1836 402.8302 432.9237 442.1526 502.3473 517.0040 531.0623 610.8721 615.5253 618.5038 631.2792 652.6816 691.9089 704.0779 706.5754 736.2067 742.5764 743.4360 771.8335 780.2089 791.0757 841.0677 868.0484 880.7941 898.9781 917.0108 919.9546 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