Gaussian 09 GINC-KIMIK2072 CBGUSER 000129826 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17939999999987 0 1 AuxInfo=1/0/N:18,20,17,8,16,12,13,14,6,7,11,9,19,15,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:37O1O1NN2NCC3CC3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s3s7;s4s6;s10;s8;s6;s7s11;s1s3s12;s9;s11s16;s6;s2s5s13;s3;s6;s8;s8;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26665.inp" -scrdir="/scratch/" chk=000129826.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000129826 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R39 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 16 16 17 18 18 18 20 20 20 15 19 9 15 20 5 10 19 37 10 13 18 21 8 9 14 12 22 23 16 11 14 17 15 24 25 19 26 27 28 17 29 30 31 32 33 34 35 36 1.2329 1.2304 1.4343 1.4009 1.46 1.3528 1.2994 1.3751 1.015 1.5224 1.5205 1.53 1.0906 1.5003 1.4062 1.4025 1.514 1.096 1.0967 1.4043 1.4999 1.392 1.3907 1.5139 1.0957 1.0971 1.5038 1.0954 1.0968 1.085 1.3974 1.0862 1.0869 1.0956 1.0951 1.0949 1.0944 1.0945 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 9 9 15 5 4 4 19 10 10 10 13 13 18 8 8 9 7 7 7 12 12 22 3 3 7 4 4 6 10 10 14 8 8 8 15 15 24 6 6 6 19 19 26 7 7 11 1 1 3 9 9 17 11 11 16 6 6 6 31 31 32 2 2 5 3 3 3 34 34 35 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 15 20 20 10 19 37 37 13 18 21 18 21 21 9 14 14 12 22 23 22 23 23 7 16 16 6 11 11 14 17 17 15 24 25 24 25 25 19 26 27 26 27 27 11 28 28 3 12 12 17 29 29 16 30 30 31 32 33 32 33 33 5 13 13 34 35 36 35 36 36 121.9891 118.9885 119.0207 119.0163 125.4433 114.3795 120.1013 108.328 110.1842 112.1803 111.6468 107.1959 107.3035 119.7402 119.8379 120.2948 109.7295 110.8615 108.5919 109.1489 110.5244 107.9687 119.422 122.0338 118.5317 121.7852 118.5703 119.6258 120.1451 120.104 119.7486 112.019 109.6062 110.8989 108.8695 107.5433 107.7794 111.0719 110.9628 110.2367 109.2409 107.1952 108.0099 120.4 117.7389 121.8092 124.6616 119.5937 115.5657 120.8064 121.7049 117.4856 120.2114 121.2527 118.5355 110.4393 112.0859 110.898 107.1552 107.9089 108.1814 123.1747 121.4769 115.2605 109.2762 109.6931 111.3292 110.6358 107.8875 108.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 15 15 20 20 9 9 20 20 9 9 9 15 15 15 10 10 5 5 4 4 37 37 13 13 18 18 21 21 10 10 10 18 18 18 21 21 21 10 10 10 13 13 13 21 21 21 9 9 9 14 14 14 8 8 14 14 8 8 9 9 7 7 7 22 22 22 23 23 23 3 3 7 7 4 4 6 6 10 10 17 17 10 10 14 14 8 8 24 24 25 25 6 6 26 26 27 27 9 9 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 9 9 9 9 15 15 15 15 20 20 20 20 20 20 5 5 10 10 19 19 19 19 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 7 16 7 16 1 12 1 12 34 35 36 34 35 36 19 37 6 11 2 13 2 13 4 11 4 11 4 11 19 26 27 19 26 27 19 26 27 31 32 33 31 32 33 31 32 33 12 22 23 12 22 23 3 16 3 16 11 28 11 28 15 24 25 15 24 25 15 24 25 17 29 17 29 14 17 14 17 7 28 7 28 16 30 16 30 1 3 1 3 1 3 2 5 2 5 2 5 11 30 11 30 -11.0712 170.2346 168.4483 -10.2459 175.2701 -9.6312 -4.2493 170.8494 67.2588 -54.1892 -173.6713 -113.2072 125.3448 5.8627 -15.1872 167.9963 -3.7409 177.838 -178.7152 -2.083 -2.067 174.5651 35.4803 -146.1149 -86.9179 91.4869 153.604 -27.9912 -48.4871 -170.2095 70.1789 73.0147 -48.7077 -168.3194 -169.7403 68.5373 -51.0744 -62.1824 57.2192 178.2421 177.3967 -63.2017 57.8212 60.2168 179.6183 -59.3588 34.3778 155.015 -86.5273 -149.7087 -29.0714 89.3863 -2.6574 176.0826 -178.552 0.188 -176.7233 0.7041 -0.8328 176.5947 -52.9922 -173.9486 67.1707 -174.661 64.3827 -54.498 66.7387 -54.2177 -173.0984 179.2235 -1.4326 0.5181 179.862 -150.9817 28.4566 30.5623 -149.9994 -179.794 2.8854 0.7657 -176.5549 -179.4994 0.7337 -0.0589 -179.8258 -142.36 42.2757 -20.9786 163.6571 95.5398 -79.8246 -148.3471 34.9581 -25.6247 157.6805 91.1708 -85.5239 -0.5892 179.1839 -179.9601 -0.1869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10321 LenP2D= 33531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.00D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00371 0.00723 0.00864 0.00874 0.00952 0.01033 0.01171 0.01314 0.01472 0.01573 0.01686 0.01835 0.01916 0.01968 0.02074 0.02105 0.02129 0.02153 0.02181 0.02330 0.02748 0.03790 0.04036 0.04575 0.04660 0.05051 0.05515 0.05580 0.05590 0.05607 0.06156 0.06207 0.07364 0.07745 0.08871 0.09104 0.09474 0.09514 0.09969 0.11799 0.15039 0.15408 0.15779 0.15981 0.15994 0.16000 0.16001 0.16016 0.16057 0.16096 0.16180 0.17568 0.19968 0.22027 0.22359 0.22441 0.22941 0.24339 0.24644 0.24751 0.24940 0.24991 0.25260 0.25500 0.27445 0.29293 0.29501 0.29928 0.30480 0.30850 0.31057 0.32028 0.33969 0.34027 0.34047 0.34104 0.34163 0.34187 0.34199 0.34224 0.34243 0.34281 0.34308 0.34395 0.34719 0.35069 0.35198 0.35325 0.35897 0.37003 0.38925 0.40452 0.42074 0.43713 0.44239 0.44679 0.45164 0.46651 0.47334 0.48047 0.49777 0.63897 0.88320 0.90888 RFO step: Lambda=-8.47994088D-07. 1 2 3 0.00193598 0.00000203 0.00000000 0.00000200 0.00000127 0.00000127 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 R39 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 A68 A69 A70 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 2.39120 2.38801 2.69846 2.66962 2.79200 2.65264 2.51402 2.64423 1.93181 2.89370 2.92861 2.94062 2.08658 2.86752 2.69467 2.65863 2.91379 2.08702 2.09755 2.68699 2.79969 2.68932 2.69069 2.88539 2.08225 2.09507 2.87873 2.08359 2.09547 2.07103 2.65105 2.06619 2.06616 2.08621 2.08811 2.08884 2.08955 2.08525 2.07895 2.13738 2.08897 2.05457 2.04687 2.22893 1.98713 2.05930 1.91690 1.91204 1.91658 1.94841 1.87906 1.89031 2.06164 2.13605 2.08511 1.92055 1.93520 1.91337 1.92744 1.90264 1.86355 2.09206 2.11301 2.07774 2.11928 2.03787 2.12423 2.12907 2.10436 2.04972 1.95768 1.95797 1.91971 1.86863 1.88138 1.87471 1.95958 1.94321 1.92492 1.88951 1.87056 1.87244 2.13199 2.05019 2.10097 2.12138 2.14027 2.02111 2.10512 2.10160 2.07644 2.11654 2.06650 2.10014 1.93908 1.93877 1.92475 1.88228 1.89197 1.88523 2.11578 2.18972 1.97672 1.94225 1.92569 1.87456 1.90708 1.89487 1.91894 -0.32547 2.84596 2.89010 -0.22165 -3.11687 -0.00579 -0.04787 3.06321 1.19568 -0.92434 -3.01579 -1.87542 2.28775 0.19631 -0.29593 2.98386 -0.05536 -3.13349 -3.08654 0.01027 -0.08812 3.00869 0.60607 -2.60213 -1.53992 1.53506 2.66925 -0.53895 -0.83863 -2.96045 1.24616 1.28577 -0.83604 -2.91261 -2.92490 1.23647 -0.84010 -1.01555 1.07982 -3.11378 3.14043 -1.04739 1.04220 1.07463 -3.11319 -1.02360 0.62655 2.76408 -1.46584 -2.54512 -0.40759 1.64567 -0.01922 3.09313 -3.13164 -0.01928 -3.09576 0.03746 0.01536 -3.13461 -0.91914 -3.02318 1.17454 -3.06125 1.11790 -0.96757 1.17974 -0.92430 -3.00976 3.12376 -0.02426 0.01177 -3.13625 3.07972 -0.05332 0.00178 -3.13126 -3.13667 0.01354 -0.00338 -3.13635 3.12890 -0.00744 -0.00452 -3.14086 -2.53917 0.63331 -0.38415 2.78832 1.62815 -1.48256 -2.62139 0.56721 -0.46916 2.71945 1.54550 -1.54907 0.00022 3.13646 -3.13504 0.00120 0.00018 0.00014 -0.00005 0.00006 0.00001 -0.00011 0.00007 0.00009 0.00002 0.00010 0.00001 -0.00004 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00003 0.00001 -0.00001 -0.00007 0.00014 0.00001 0.00000 -0.00001 0.00003 0.00007 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00004 -0.00008 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00010 0.00012 0.00014 -0.00008 -0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00005 -0.00002 -0.00004 0.00007 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00007 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00002 0.00008 -0.00006 0.00005 -0.00009 -0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00002 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0.00006 0.00019 -0.00025 -0.00002 0.00002 0.00000 -0.00010 0.00010 -0.00001 0.00012 -0.00009 -0.00002 0.00030 0.00038 0.00032 -0.00035 -0.00043 -0.00026 -0.00017 0.00025 -0.00025 -0.00002 0.00019 0.00011 -0.00027 0.00030 -0.00030 0.00147 0.00165 -0.00012 0.00006 -0.00182 -0.00192 -0.00026 -0.00036 -0.00106 -0.00083 -0.00065 -0.00258 -0.00234 -0.00216 0.00053 0.00133 -0.00051 0.00151 0.00260 -0.00133 0.00186 -0.00207 0.00137 -0.00073 0.00136 -0.00074 0.00116 -0.00095 -0.00199 -0.00120 -0.00182 -0.00181 -0.00101 -0.00163 -0.00109 -0.00029 -0.00091 0.00109 0.00110 0.00122 0.00133 0.00133 0.00146 0.00059 0.00060 0.00072 -0.00130 -0.00158 -0.00188 -0.00150 -0.00178 -0.00208 0.00030 0.00012 0.00050 0.00031 -0.00064 -0.00017 -0.00083 -0.00036 0.00078 0.00060 0.00045 0.00115 0.00097 0.00082 0.00115 0.00097 0.00082 0.00001 -0.00050 0.00019 -0.00032 -0.00202 -0.00327 0.00002 -0.00123 -0.00040 -0.00089 0.00081 0.00032 0.00091 0.00010 -0.00029 -0.00110 0.00072 0.00082 0.00096 0.00106 0.00099 0.00109 -0.00219 0.00195 -0.00245 0.00169 -0.00226 0.00188 -0.00020 0.00063 0.00030 0.00113 0.00019 0.00017 -0.00009 0.00017 0.00003 -0.00036 0.00003 0.00022 0.00005 0.00027 0.00006 0.00000 -0.00006 -0.00003 0.00014 -0.00015 -0.00008 0.00009 0.00002 -0.00007 -0.00013 0.00027 -0.00010 0.00001 -0.00003 0.00011 0.00035 0.00003 0.00004 0.00007 0.00006 -0.00004 0.00004 0.00002 0.00003 0.00007 0.00003 0.00008 0.00008 0.00004 0.00006 -0.00002 0.00025 -0.00006 0.00051 -0.00054 -0.00019 0.00015 -0.00045 0.00006 0.00014 0.00029 0.00026 -0.00019 -0.00008 0.00019 -0.00027 0.00007 -0.00014 0.00028 -0.00012 0.00010 -0.00018 0.00008 -0.00017 0.00007 0.00012 0.00018 -0.00003 -0.00015 0.00019 0.00015 -0.00017 -0.00007 -0.00026 0.00015 -0.00060 0.00044 0.00007 -0.00046 0.00040 0.00017 0.00010 0.00010 -0.00020 -0.00005 0.00006 0.00000 -0.00009 0.00007 0.00001 0.00014 -0.00015 0.00002 0.00022 0.00022 0.00015 -0.00019 -0.00027 -0.00018 -0.00021 0.00026 -0.00032 -0.00001 0.00019 -0.00002 -0.00024 0.00030 -0.00021 0.00126 0.00141 -0.00014 0.00001 -0.00176 -0.00160 -0.00038 -0.00022 -0.00099 -0.00081 -0.00064 -0.00233 -0.00214 -0.00198 0.00043 0.00128 0.00110 0.00071 0.00339 -0.00245 0.00258 -0.00326 -0.00037 0.00004 -0.00042 -0.00001 -0.00059 -0.00018 -0.00157 -0.00086 -0.00140 -0.00148 -0.00077 -0.00131 -0.00100 -0.00029 -0.00083 0.00066 0.00073 0.00076 0.00077 0.00083 0.00086 0.00037 0.00044 0.00047 -0.00115 -0.00139 -0.00166 -0.00127 -0.00151 -0.00178 0.00025 0.00010 0.00037 0.00022 -0.00034 0.00014 -0.00045 0.00002 0.00074 0.00058 0.00042 0.00105 0.00090 0.00073 0.00112 0.00096 0.00079 -0.00011 -0.00048 0.00004 -0.00033 -0.00132 -0.00197 -0.00170 -0.00236 -0.00023 -0.00072 0.00041 -0.00008 0.00049 -0.00008 -0.00014 -0.00071 0.00078 0.00062 0.00104 0.00089 0.00105 0.00089 -0.00336 0.00278 -0.00353 0.00261 -0.00336 0.00278 -0.00008 0.00050 0.00029 0.00087 2.39139 2.38819 2.69837 2.66978 2.79203 2.65228 2.51404 2.64445 1.93186 2.89397 2.92867 2.94062 2.08652 2.86749 2.69481 2.65847 2.91371 2.08711 2.09757 2.68691 2.79957 2.68959 2.69059 2.88540 2.08222 2.09518 2.87908 2.08362 2.09551 2.07110 2.65112 2.06615 2.06620 2.08623 2.08814 2.08891 2.08959 2.08532 2.07902 2.13742 2.08903 2.05455 2.04712 2.22887 1.98764 2.05875 1.91671 1.91219 1.91612 1.94848 1.87920 1.89061 2.06190 2.13586 2.08503 1.92074 1.93493 1.91344 1.92730 1.90292 1.86343 2.09216 2.11283 2.07782 2.11911 2.03794 2.12435 2.12925 2.10433 2.04957 1.95787 1.95812 1.91954 1.86857 1.88112 1.87486 1.95899 1.94365 1.92500 1.88905 1.87096 1.87261 2.13209 2.05029 2.10078 2.12133 2.14033 2.02110 2.10504 2.10167 2.07646 2.11667 2.06634 2.10016 1.93930 1.93899 1.92490 1.88209 1.89170 1.88505 2.11557 2.18998 1.97640 1.94224 1.92588 1.87454 1.90683 1.89517 1.91872 -0.32421 2.84737 2.88995 -0.22165 -3.11863 -0.00740 -0.04825 3.06298 1.19469 -0.92515 -3.01643 -1.87774 2.28561 0.19433 -0.29551 2.98514 -0.05425 -3.13278 -3.08315 0.00783 -0.08555 3.00544 0.60570 -2.60210 -1.54034 1.53505 2.66866 -0.53913 -0.84021 -2.96132 1.24476 1.28429 -0.83682 -2.91393 -2.92590 1.23618 -0.84093 -1.01488 1.08055 -3.11303 3.14120 -1.04656 1.04305 1.07501 -3.11275 -1.02313 0.62540 2.76270 -1.46750 -2.54639 -0.40910 1.64390 -0.01897 3.09323 -3.13127 -0.01907 -3.09609 0.03760 0.01491 -3.13458 -0.91840 -3.02260 1.17496 -3.06019 1.11879 -0.96684 1.18086 -0.92334 -3.00897 3.12365 -0.02473 0.01181 -3.13658 3.07840 -0.05529 0.00008 -3.13361 -3.13690 0.01282 -0.00297 -3.13644 3.12938 -0.00752 -0.00466 -3.14157 -2.53839 0.63393 -0.38311 2.78921 1.62920 -1.48167 -2.62476 0.56999 -0.47269 2.72206 1.54215 -1.54629 0.00014 3.13696 -3.13475 0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000039 0.009316 0.001936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.839670e-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 R38 R39 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 16 16 17 18 18 18 20 20 20 15 19 9 15 20 5 10 19 37 10 13 18 21 8 9 14 12 22 23 16 11 14 17 15 24 25 19 26 27 28 17 29 30 31 32 33 34 35 36 1.2654 1.2637 1.428 1.4127 1.4775 1.4037 1.3304 1.3993 1.0223 1.5313 1.5498 1.5561 1.1042 1.5174 1.426 1.4069 1.5419 1.1044 1.11 1.4219 1.4815 1.4231 1.4239 1.5269 1.1019 1.1087 1.5234 1.1026 1.1089 1.0959 1.4029 1.0934 1.0934 1.104 1.105 1.1054 1.1057 1.1035 1.1001 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A68 A69 A70 9 9 15 5 4 4 19 10 10 10 13 13 18 8 8 9 7 7 7 12 12 22 3 3 7 4 4 6 10 10 14 8 8 8 15 15 24 6 6 6 19 19 26 7 7 11 1 1 3 9 9 17 11 11 16 6 6 6 31 31 32 2 2 5 3 3 3 34 34 35 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 15 20 20 10 19 37 37 13 18 21 18 21 21 9 14 14 12 22 23 22 23 23 7 16 16 6 11 11 14 17 17 15 24 25 24 25 25 19 26 27 26 27 27 11 28 28 3 12 12 17 29 29 16 30 30 31 32 33 32 33 33 5 13 13 34 35 36 35 36 36 122.4631 119.689 117.7181 117.2772 127.7085 113.8539 117.9891 109.8301 109.552 109.8118 111.6359 107.662 108.307 118.1232 122.3865 119.4681 110.0396 110.8788 109.6279 110.4342 109.0135 106.7738 119.8661 121.0664 119.0458 121.4259 116.7612 121.7095 121.9866 120.5712 117.4405 112.1666 112.1836 109.9915 107.0648 107.7951 107.413 112.2759 111.3378 110.29 108.2609 107.175 107.2831 122.154 117.4673 120.377 121.5462 122.6287 115.8008 120.6147 120.413 118.9713 121.2685 118.4016 120.3292 111.1011 111.0833 110.28 107.8468 108.4018 108.0155 121.2252 125.4615 113.2579 111.2827 110.3339 107.4044 109.2675 108.568 109.947 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 20 20 9 9 20 20 9 9 9 15 15 15 10 10 5 5 4 4 37 37 13 13 18 18 21 21 10 10 10 18 18 18 21 21 21 10 10 10 13 13 13 21 21 21 9 9 9 14 14 14 8 8 14 14 8 8 9 9 7 7 7 22 22 22 23 23 23 3 3 7 7 4 4 6 6 10 10 17 17 10 10 14 14 8 8 24 24 25 25 6 6 26 26 27 27 9 9 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 9 9 9 9 15 15 15 15 20 20 20 20 20 20 5 5 10 10 19 19 19 19 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 7 16 7 16 1 12 1 12 34 35 36 34 35 36 19 37 6 11 2 13 2 13 4 11 4 11 4 11 19 26 27 19 26 27 19 26 27 31 32 33 31 32 33 31 32 33 12 22 23 12 22 23 3 16 3 16 11 28 11 28 15 24 25 15 24 25 15 24 25 17 29 17 29 14 17 14 17 7 28 7 28 16 30 16 30 1 3 1 3 1 3 2 5 2 5 2 5 11 30 11 -18.6482 163.0616 165.5903 -12.6999 -178.5834 -0.332 -2.7426 175.5088 68.5072 -52.9608 -172.7918 -107.4534 131.0786 11.2476 -16.9556 170.9628 -3.1717 -179.5356 -176.8457 0.5886 -5.049 172.3854 34.7253 -149.0913 -88.2311 87.9522 152.937 -30.8796 -48.0502 -169.6214 71.3999 73.6693 -47.9018 -166.8805 -167.5844 70.8444 -48.1343 -58.1865 61.8691 -178.4065 179.9334 -60.011 59.7134 61.572 -178.3724 -58.648 35.8988 158.3703 -83.9864 -145.8246 -23.3531 94.2902 -1.1012 177.2235 -179.4296 -1.1049 -177.3739 2.1461 0.8803 -179.5997 -52.663 -173.2157 67.2961 -175.3967 64.0507 -55.4375 67.5942 -52.9584 -172.4467 178.9782 -1.3897 0.6742 -179.6937 176.4549 -3.055 0.1021 -179.4078 -179.7179 0.7757 -0.1934 -179.6998 179.2726 -0.4264 -0.2591 -179.9581 -145.4836 36.2859 -22.0102 159.7592 93.2859 -84.9447 -150.1948 32.499 -26.8807 155.8131 88.5509 -88.7554 0.0128 179.7061 -179.6246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 0 254.17939999999987 AuxInfo=1/0/N:18,20,17,8,16,12,13,14,6,7,11,9,19,15,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:37O1O1NN2NCC3CC3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s3s7;s4s6;s10;s8;s6;s7s11;s1s3s12;s9;s11s16;s6;s2s5s13;s3;s6;s8;s8;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.770940 0.000000 2.333935 9.755427 0.000000 8.656639 3.545398 6.474073 0.000000 9.963226 2.292674 7.809842 1.352831 0.000000 8.472985 3.591724 6.634875 2.467825 2.760915 0.000000 4.098854 7.694569 2.452742 4.797739 6.021917 4.405601 0.000000 3.569394 8.694024 2.856138 6.098813 7.239211 5.328738 1.500346 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13247 0.85923 0.97247 0.83965 1.05878 1.32548 1.01613 0.20696 0.43737 0.36975 1.13247 0.85923 0.97309 0.83510 1.06033 1.32395 1.01554 0.20296 0.45328 0.36308 1.15916 0.83103 0.82019 0.71534 0.95947 0.97081 1.16389 0.06290 0.06398 0.43576 1.15975 0.83021 0.89037 0.74520 0.85818 1.15635 0.90215 -0.05869 0.23560 0.27236 1.15914 0.83109 0.83475 0.70054 0.92479 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0.21800 1.17421 0.81430 0.72525 0.69055 0.93311 0.93319 0.86055 0.22722 0.22472 0.11859 1.17446 0.81411 0.79264 0.21012 0.88619 0.89000 0.74241 0.05627 0.10997 0.16149 1.17418 0.81436 0.73354 0.70994 0.96039 0.79973 0.95862 0.22430 0.10140 0.19713 0.52453 0.22980 0.51724 0.24703 0.51405 0.24445 0.51224 0.23621 0.51198 0.24217 0.51106 0.22775 0.51205 0.23162 0.52214 0.24150 0.51998 0.22637 0.51572 0.21367 0.51334 0.25272 0.51409 0.25146 0.51403 0.25956 0.51545 0.25087 0.51454 0.24632 0.50624 0.20950 0.49234 0.16880 -0.6960 -0.4190 -0.9776 1.2711 -171.3215 -101.8523 -116.5244 -5.6801 -1.9816 -2.0459 -41.4221 28.0471 13.3750 -5.6801 -1.9816 -2.0459 -38.1897 15.7934 10.3730 -4.1709 57.9543 -30.5046 0.8905 -1.6173 0.4182 3.3358 -11789.1027 -1106.7352 -385.1806 -59.6453 -62.0792 52.8385 -9.9610 26.5728 -1.4801 -1375.4463 -1454.1469 -260.9186 12.4557 9.6179 13.4095 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 0 0 254.17939999999987 AuxInfo=1/0/N:18,20,17,8,16,12,13,14,6,7,11,9,19,15,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:37O1O1NN2NCC3CC3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s3s7;s4s6;s10;s8;s6;s7s11;s1s3s12;s9;s11s16;s6;s2s5s13;s3;s6;s8;s8;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.028964 0.000000 2.338239 9.907926 0.000000 8.706443 3.644542 6.477606 0.000000 10.070305 2.321236 7.864642 1.403718 0.000000 8.621474 3.710222 6.714516 2.497798 2.773609 0.000000 4.182609 7.922672 2.469900 4.872123 6.137865 4.448063 0.000000 3.670374 9.031069 2.854173 6.249754 7.436339 5.389863 1.517424 0.000000 3.644800 8.482023 1.427964 5.080120 6.456955 5.321297 1.425958 2.525037 0.000000 7.887109 4.146656 5.775369 1.330360 2.334945 1.531278 3.838365 5.102570 4.347479 0.000000 6.424615 5.622028 4.293889 2.395778 3.685227 2.631464 2.477039 3.878268 2.866050 1.481533 0.000000 2.452764 10.277524 2.490936 7.290970 8.544200 6.675104 2.506705 1.541909 2.848811 6.250587 4.924042 0.000000 10.014820 2.480154 8.037551 2.873969 2.441714 1.549753 5.837482 6.779294 6.634559 2.521233 3.861114 8.130530 0.000000 5.584692 6.548418 3.751169 3.710001 4.873450 3.041757 1.406885 2.562979 2.446733 2.540467 1.423128 3.767459 4.445346 0.000000 1.265369 10.779336 1.412700 7.502083 8.851012 7.356964 2.923266 2.546651 2.490056 6.642445 5.190297 1.526883 8.757475 4.322167 0.000000 4.804443 7.791663 2.481202 4.208090 5.611543 5.094840 2.454369 3.831076 1.421891 3.816544 2.463534 4.238514 6.257987 2.808561 3.769340 0.000000 6.062633 6.398994 3.763248 2.805738 4.209109 3.931583 2.828950 4.345241 2.453881 2.523508 1.423850 5.081755 4.988587 2.433148 4.932624 1.402877 0.000000 8.931817 4.129403 7.190732 3.297734 3.415411 1.556108 4.931541 5.738320 5.853197 2.522136 3.408804 6.836840 2.569346 3.628141 7.681371 5.719692 4.647704 0.000000 10.767872 1.263682 8.652371 2.516169 1.399264 2.551899 6.663418 7.793785 7.226176 2.890013 4.364861 9.034807 1.523360 5.295375 9.518619 6.575217 5.194222 3.198115 0.000000 2.772027 10.666708 1.477461 7.108483 8.510935 7.755587 3.806167 4.305606 2.512343 6.632153 5.188359 3.850651 8.980361 4.948200 2.473908 2.907406 4.304283 8.314956 9.437562 0.000000 8.164470 4.580062 6.406364 3.350196 3.779582 1.104172 4.019444 4.735920 5.086695 2.170284 2.761406 6.132199 2.158538 2.684004 6.914397 5.123929 4.157819 2.172574 3.471825 7.546735 0.000000 4.559391 8.810229 3.900160 6.363952 7.422058 5.102395 2.171822 1.104406 3.425175 5.119491 4.119667 2.187754 6.500603 2.706529 3.500832 4.608944 4.874861 5.269407 7.616451 5.369005 4.372357 0.000000 3.803477 9.390102 3.155251 6.702245 7.870490 5.810585 2.160131 1.109973 2.994185 5.557935 4.369994 2.173636 7.064573 3.111306 2.849223 4.265596 4.807844 6.375319 8.160995 4.460489 5.036544 1.777443 0.000000 2.564643 11.157189 3.364222 8.297075 9.518185 7.496101 3.478796 2.207854 3.890841 7.202657 5.921484 1.101877 8.929246 4.680633 2.129071 5.299362 6.147703 7.629533 9.925446 4.590115 6.855469 2.584596 2.496541 0.000000 2.978451 10.187728 2.940855 7.220495 8.441519 6.634875 2.815890 2.185287 3.136776 6.221746 4.961954 1.108663 8.153699 3.892792 2.143640 4.372728 5.130365 6.558724 8.969206 4.247901 6.215340 2.500637 3.092657 1.781690 0.000000 10.710216 2.646416 8.846581 3.905017 3.326837 2.204753 6.535655 7.314979 7.465325 3.484678 4.764576 8.685117 1.102589 5.148100 9.452017 7.208495 5.980082 2.743956 2.142180 9.875429 2.584215 6.886893 7.598729 9.408147 8.678502 0.000000 10.020830 2.967044 8.027150 3.203567 2.914080 2.196173 5.906396 6.826866 6.661773 2.867372 4.029873 8.249872 1.108874 4.589494 8.788931 6.287700 5.072851 3.520590 2.132568 8.906545 2.424407 6.639798 6.943170 9.020469 8.417620 1.780948 0.000000 6.191216 6.371629 4.613170 4.090417 5.031364 2.679008 2.145403 2.742934 3.425419 2.779635 2.191753 4.096211 4.087740 1.095940 4.947157 3.904178 3.437364 3.159771 5.168328 5.904050 2.038674 2.454094 3.232516 4.846886 4.205323 4.593468 4.285077 0.000000 4.936832 8.466305 2.726827 4.834272 6.211433 6.051983 3.451197 4.711341 2.188903 4.678989 3.444051 4.881601 7.130112 3.901819 4.107360 1.093382 2.156265 6.669452 7.295234 2.564370 6.154195 5.569230 5.088663 5.909573 5.004372 8.123356 7.131760 4.997519 0.000000 6.968474 6.056968 4.649086 2.445773 3.771167 4.242391 3.922283 5.438521 3.446055 2.715637 2.168816 6.139223 5.052291 3.421722 5.896610 2.170853 1.093365 4.975722 4.943646 4.944537 4.683863 5.949552 5.876655 7.213875 6.143373 6.102948 5.137149 4.341642 2.484626 0.000000 8.084787 5.163958 6.472870 3.686884 4.131611 2.208432 4.273221 4.999906 5.213899 2.767184 3.173562 5.958895 3.532544 3.132463 6.857377 5.236543 4.360275 1.103975 4.170326 7.656031 2.534462 4.510058 5.765259 6.749160 5.581581 3.782164 4.370288 2.708640 6.201814 4.850309 0.000000 9.567228 3.676921 7.736705 3.128206 2.983432 2.208965 5.643418 6.586496 6.382692 2.797094 3.849457 7.585681 2.833567 4.363905 8.327073 6.043493 4.879489 1.104981 2.900337 8.752423 3.100738 6.195719 7.276201 8.439030 7.223044 3.046412 3.888637 4.090243 6.888152 4.990861 1.785345 0.000000 9.602008 4.348263 7.999294 4.274379 4.186006 2.199018 5.643803 6.237952 6.703958 3.487003 4.366331 7.377586 2.819048 4.374927 8.364036 6.700599 5.673892 1.105365 3.628008 9.199453 2.503802 5.607391 6.821532 8.061761 7.110778 2.545128 3.763534 3.679820 7.686334 6.042637 1.791936 1.788383 0.000000 3.412945 10.663589 2.142783 7.036939 8.427764 7.929344 4.268058 4.946219 2.889920 6.708054 5.320999 4.417748 9.161705 5.277815 3.135159 2.918392 4.275489 8.373292 9.464205 1.105743 7.864567 5.938998 5.285275 5.234094 4.559530 10.083440 9.180750 6.289053 2.308392 4.761431 7.694117 8.683531 9.319180 0.000000 3.625165 10.401744 2.129219 6.885544 8.265761 7.675893 4.045177 4.690567 2.767420 6.495348 5.116873 4.544358 8.766719 5.033950 3.267315 2.863749 4.154241 8.422257 9.193398 1.103465 7.470228 5.771167 4.663519 5.283189 5.065314 9.709163 8.573778 6.014448 2.424920 4.686165 7.888032 8.854890 9.321512 1.801541 0.000000 2.244886 11.713690 2.089388 8.180246 9.582748 8.701865 4.539097 4.719793 3.397631 7.647755 6.185134 4.001811 9.953273 5.797293 2.481954 3.983581 5.378588 9.230661 10.475668 1.100132 8.417078 5.784789 4.772508 4.513338 4.469801 10.816050 9.860855 6.676950 3.656191 6.043380 8.522994 9.715284 10.070264 1.790999 1.804497 0.000000 10.696275 2.541843 8.446301 2.043549 1.022271 3.784627 6.908553 8.269381 7.073493 3.216414 4.435243 9.301336 3.381019 5.715178 9.506982 6.083518 4.705354 4.286217 2.084607 8.962781 4.799034 8.313454 8.722577 10.309425 9.163595 4.183991 3.790273 5.966732 6.538277 4.058557 4.960720 3.679256 5.052299 8.782594 8.689941 10.053751 0.000000 1.0639419 0.1422378 0.1290934 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= 225 226 226 226 227 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10279 LenP2D= 33298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -894.924650014026 -894.761499447169 0.163150566857 -895.216369216875 -0.454869769706 -895.303206779835 -0.086837562960 -895.341779295004 -0.038572515169 -895.344106646305 -0.002327351302 -895.344345904081 -0.000239257775 -895.344391002738 -0.000045098657 -895.344397011407 -0.000006008670 -895.344416793211 -0.000019781804 -895.344416321001 0.000000472210 -895.344417243854 -0.000000922852 -895.344417386523 -0.000000142669 -895.344417434683 -0.000000048160 -895.344417437260 -0.000000002577 -895.344417437368 -0.000000000108 -895.344417437373 -0.000000000005 -895.344417437365 0.000000000008 -895.344417437 18 8.922010668597e+02 -5.075552715171e+03 1.793392587103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73810098e-01 -1.64835049e-01 -3.84616020e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1 1 1 1 -0.045619029 0.013965102 0.004931196 0.052288451 0.006990057 0.002468362 0.004510087 -0.001766692 0.004509815 -0.026834464 0.028039024 0.004375271 0.017480127 0.007036653 -0.004619927 -0.001449505 -0.000896303 0.004462727 0.010176166 -0.012592551 0.005934244 0.005203898 -0.000523683 -0.003956070 -0.014531371 -0.000080341 -0.002198174 -0.027875884 -0.022316167 -0.003984571 0.042864880 -0.001130043 -0.000977931 -0.001365709 -0.004905141 0.004861501 -0.003477720 -0.002236846 0.000799425 -0.016588894 -0.003764671 -0.000116017 0.029945725 -0.014529629 -0.008095450 -0.000336112 0.011316534 -0.003333675 -0.011035877 0.015094363 -0.002828769 -0.003366157 0.002351433 -0.007721745 -0.015141276 -0.016304605 0.000146613 -0.000804074 0.003704099 0.000414771 -0.008380417 -0.003624022 0.001261970 0.004570799 -0.004424913 0.001861575 -0.003140902 -0.002233084 0.007729653 -0.006813836 -0.000075974 -0.000945622 0.002063721 -0.001591989 -0.006666161 0.004988681 -0.001592466 0.000408834 -0.001210677 -0.002299608 0.007447283 0.003386855 -0.005615716 0.000451803 -0.004471945 0.003528502 -0.001013148 0.005707063 0.001432066 0.000177356 -0.004904519 0.000207727 -0.003757320 0.004905991 0.004501827 -0.001473738 0.003308959 -0.005592219 -0.001162742 0.001182399 0.006937557 -0.005033933 0.002677336 0.006465791 0.002618025 -0.003638622 -0.006669091 0.000759593 0.005725852 0.003195017 0.002264975 0.052288451 0.011321111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.363088655597 -895.363149246253 -0.000060590657 -895.363213248050 -0.000064001796 -895.363209041718 0.000004206332 -895.363214373015 -0.000005331298 -895.363214432682 -0.000000059666 -895.363214495887 -0.000000063205 -895.363214504895 -0.000000009008 -895.363214505269 -0.000000000374 -895.363214505403 -0.000000000135 -895.363214505454 -0.000000000051 -895.363214505 11 8.910389747985e+02 -5.039034232381e+03 1.775857708490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.747686 -18.746292 -14.064168 -14.057558 -14.043847 -10.012727 -10.011277 -9.965317 -9.959185 -9.936674 -9.934216 -9.930479 -9.929060 -9.922671 -9.922165 -9.921369 -9.919731 -9.919726 -9.914845 -9.903992 -0.968664 -0.961339 -0.924102 -0.881861 -0.802875 -0.778052 -0.749927 -0.745383 -0.697480 -0.684837 -0.660360 -0.657228 -0.613405 -0.599819 -0.581072 -0.569052 -0.555011 -0.514413 -0.503973 -0.484096 -0.459888 -0.447690 -0.441712 -0.433967 -0.429900 -0.419870 -0.408260 -0.404032 -0.396982 -0.388294 -0.382421 -0.373919 -0.366686 -0.365689 -0.360072 -0.358168 -0.354714 -0.349118 -0.339388 -0.336281 -0.326463 -0.319372 -0.314007 -0.307123 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215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.74769 -18.74629 -14.06417 -14.05756 -14.04385 -10.01273 -10.01128 -9.96532 -9.95918 -9.93667 -9.93422 -9.93048 -9.92906 -9.92267 -9.92216 -9.92137 -9.91973 -9.91973 -9.91484 -9.90399 -0.96866 -0.96134 -0.92410 -0.88186 -0.80288 -0.77805 -0.74993 -0.74538 -0.69748 -0.68484 -0.66036 -0.65723 -0.61341 -0.59982 -0.58107 -0.56905 -0.55501 -0.51441 -0.50397 -0.48410 -0.45989 -0.44769 -0.44171 -0.43397 -0.42990 -0.41987 -0.40826 -0.40403 -0.39698 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85918 0.97423 0.85731 1.03734 1.30522 1.03287 0.22208 0.44144 0.38563 1.13254 0.85916 0.97651 0.85164 1.03463 1.27602 1.05991 0.21799 0.44688 0.38615 1.15920 0.83101 0.82135 0.72665 0.95999 0.97416 1.14542 0.07209 0.09392 0.41912 1.15993 0.83005 0.89840 0.79125 0.82765 1.13404 0.89298 -0.01762 0.24203 0.28175 1.15924 0.83105 0.83527 0.72628 0.90499 1.02189 1.15214 0.10331 0.22634 0.43916 1.17428 0.81410 0.71844 0.60084 0.87553 0.88011 0.87825 0.07106 0.12276 0.06229 1.17433 0.81387 0.74995 0.38698 0.92456 0.89057 0.78867 -0.14218 -0.19100 0.20487 1.17422 0.81421 0.71931 0.67043 0.87618 0.89593 0.91484 0.12279 0.17694 0.19997 1.17436 0.81390 0.75827 0.38377 0.81356 0.95478 0.81026 -0.02617 -0.12016 0.20091 1.17440 0.81387 0.76145 0.42348 0.91069 0.86851 0.77598 -0.08205 0.09178 0.21422 1.17433 0.81384 0.75041 0.46712 0.89548 0.92368 0.79395 -0.10590 -0.32732 0.22306 1.17423 0.81420 0.72451 0.64887 0.89624 0.88155 0.91285 0.08680 0.16868 0.18400 1.17423 0.81417 0.72339 0.66646 0.87940 0.89939 0.91307 0.07734 0.19336 0.19118 1.17434 0.81386 0.74396 0.62411 0.92261 0.93257 0.77138 0.15909 0.22516 0.25783 1.17457 0.81410 0.79127 0.26401 0.85872 0.87476 0.73500 0.05284 0.12307 0.16568 1.17432 0.81401 0.74579 0.56046 0.92608 0.92498 0.78331 0.02925 0.12938 0.26964 1.17437 0.81396 0.74996 0.59209 0.93004 0.94023 0.74321 0.10215 0.14348 0.21905 1.17425 0.81432 0.72362 0.70769 0.93107 0.91449 0.85913 0.23072 0.21487 0.12593 1.17456 0.81413 0.79251 0.24240 0.86404 0.85693 0.75158 0.03542 0.11762 0.16497 1.17422 0.81436 0.73258 0.71749 0.95517 0.79786 0.94495 0.21896 0.10342 0.19937 0.51794 0.24458 0.51317 0.25120 0.50850 0.25832 0.50864 0.23795 0.50648 0.25082 0.50764 0.23818 0.50620 0.23947 0.51786 0.25262 0.51649 0.23389 0.51167 0.20833 0.51078 0.25470 0.50932 0.25318 0.51003 0.26619 0.51060 0.25672 0.51057 0.25148 0.50246 0.21363 0.48952 0.17375 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 36 37 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 H H H H -0.247834 -0.241440 -0.202897 -0.040458 -0.399684 -0.197653 0.399389 -0.564828 0.236508 0.047689 0.391352 -0.491917 -0.532004 -0.624893 0.145988 -0.357224 -0.408544 -0.696089 0.185836 -0.658395 0.237474 0.235633 0.233177 0.253409 0.242696 0.254174 0.254339 0.229520 0.249616 0.279995 0.234518 0.237495 0.223777 0.232688 0.237949 0.283906 0.336733 0.00000 -3.81615768e-01 -4.43712410e-01 9.55881559e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9700 -1.1278 0.2430 1.5073 -174.2314 -101.7973 -116.9273 -7.2175 -1.6239 -0.3706 -43.2461 29.1880 14.0580 -7.2175 -1.6239 -0.3706 -56.4688 6.1249 33.4913 -9.1403 20.3238 16.7151 2.9502 -4.6800 7.8400 -8.7205 -12382.5675 -1183.8255 -306.9992 -178.3146 -54.6691 21.2385 -56.9696 54.4521 -48.7335 -1430.7945 -1470.9794 -266.9543 -32.2814 -0.7881 7.8206 0 -895.3632145 7.998E-9 8.663E-5 -32.152391,21.700595,10.4517961,-5.3660309,-1.2072984,-0.2755341 C01 [X(C15H17N3O2)] -0.3816158 -0.4437124 0.0955882 @ -0.000176591 0.000025940 0.000041947 0.000141180 0.000136126 0.000141672 0.000081765 0.000065685 -0.000022788 0.000128872 0.000074617 0.000090550 -0.000234810 0.000106142 0.000026797 0.000103754 -0.000056441 0.000032946 0.000066173 -0.000064270 -0.000008092 -0.000030305 0.000039470 -0.000012866 -0.000047000 0.000023222 -0.000012804 -0.000203391 -0.000020571 -0.000152333 0.000243152 0.000058698 0.000010838 -0.000007627 -0.000036332 0.000069815 -0.000072261 0.000011716 0.000217938 -0.000205075 -0.000041094 0.000027056 0.000134770 -0.000077212 -0.000061144 -0.000008549 0.000034256 0.000019718 -0.000064021 -0.000021262 0.000000249 -0.000033962 0.000063870 0.000040343 -0.000012975 -0.000299877 -0.000462643 -0.000033170 -0.000002533 -0.000032336 0.000034082 0.000010019 0.000008993 0.000020942 -0.000015212 -0.000017707 0.000017233 -0.000035953 0.000004233 -0.000011515 0.000020314 -0.000003557 0.000018168 0.000017062 -0.000026753 0.000044358 0.000027875 -0.000009833 -0.000036596 -0.000029388 0.000021930 0.000009650 -0.000010628 -0.000016641 0.000000486 -0.000006200 -0.000008090 0.000028036 0.000004544 0.000014806 -0.000010392 -0.000004885 -0.000009692 0.000013376 -0.000000138 -0.000007982 0.000005408 -0.000017369 -0.000004916 0.000040177 0.000016938 0.000017003 -0.000003405 0.000022737 0.000029336 -0.000004296 -0.000026660 0.000011306 0.000064358 0.000006796 0.000042701 254.17939999999987 AuxInfo=1/0/N:18,20,17,8,16,12,13,14,6,7,11,9,19,15,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:37O1O1NN2NCC3CC3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s3s7;s4s6;s10;s8;s6;s7s11;s1s3s12;s9;s11s16;s6;s2s5s13;s3;s6;s8;s8;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000129826 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:18,20,17,8,16,12,13,14,6,7,11,9,19,15,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:37O1O1NN2NCC3CC3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s3s7;s4s6;s10;s8;s6;s7s11;s1s3s12;s9;s11s16;s6;s2s5s13;s3;s6;s8;s8;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27282.inp" -scrdir="/scratch/" chk=000129826-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 000129826 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000524 0.000101 0.082906 0.028340 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.750829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.7743032050 234 548 234 72 72 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 37 37 37 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 0 0 254.17939999999987 AuxInfo=1/0/N:18,20,17,8,16,12,13,14,6,7,11,9,19,15,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:37O1O1NN2NCC3CC3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s3s7;s4s6;s10;s8;s6;s7s11;s1s3s12;s9;s11s16;s6;s2s5s13;s3;s6;s8;s8;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.028965 0.000000 2.338239 9.907926 0.000000 8.706443 3.644542 6.477606 0.000000 10.070305 2.321236 7.864642 1.403718 0.000000 8.621473 3.710222 6.714515 2.497798 2.773609 0.000000 4.182609 7.922673 2.469900 4.872123 6.137865 4.448063 0.000000 3.670374 9.031070 2.854173 6.249754 7.436339 5.389862 1.517424 0.000000 3.644800 8.482024 1.427963 5.080120 6.456955 5.321297 1.425958 2.525037 0.000000 7.887109 4.146656 5.775369 1.330360 2.334945 1.531278 3.838366 5.102570 4.347479 0.000000 6.424615 5.622028 4.293888 2.395779 3.685227 2.631464 2.477039 3.878267 2.866050 1.481534 0.000000 2.452764 10.277524 2.490936 7.290970 8.544200 6.675104 2.506705 1.541909 2.848812 6.250587 4.924042 0.000000 10.014820 2.480154 8.037551 2.873970 2.441714 1.549753 5.837483 6.779295 6.634560 2.521233 3.861114 8.130530 0.000000 5.584691 6.548419 3.751168 3.710002 4.873451 3.041758 1.406885 2.562979 2.446733 2.540468 1.423128 3.767459 4.445347 0.000000 1.265369 10.779336 1.412700 7.502083 8.851012 7.356965 2.923266 2.546651 2.490057 6.642445 5.190297 1.526884 8.757476 4.322167 0.000000 4.804444 7.791663 2.481202 4.208090 5.611543 5.094839 2.454369 3.831076 1.421892 3.816544 2.463534 4.238515 6.257987 2.808561 3.769341 0.000000 6.062633 6.398994 3.763248 2.805738 4.209109 3.931583 2.828950 4.345241 2.453881 2.523508 1.423850 5.081756 4.988587 2.433148 4.932624 1.402876 0.000000 8.931817 4.129404 7.190732 3.297734 3.415411 1.556108 4.931542 5.738320 5.853197 2.522137 3.408805 6.836840 2.569347 3.628142 7.681372 5.719693 4.647705 0.000000 10.767872 1.263683 8.652370 2.516169 1.399263 2.551899 6.663417 7.793784 7.226175 2.890012 4.364861 9.034807 1.523360 5.295375 9.518619 6.575216 5.194221 3.198115 0.000000 2.772027 10.666708 1.477461 7.108483 8.510935 7.755586 3.806167 4.305606 2.512343 6.632154 5.188359 3.850651 8.980361 4.948199 2.473908 2.907406 4.304283 8.314956 9.437562 0.000000 8.164469 4.580063 6.406363 3.350196 3.779582 1.104172 4.019444 4.735919 5.086695 2.170285 2.761406 6.132198 2.158539 2.684004 6.914397 5.123928 4.157818 2.172574 3.471825 7.546735 0.000000 4.559391 8.810230 3.900160 6.363953 7.422058 5.102395 2.171822 1.104406 3.425176 5.119492 4.119667 2.187754 6.500604 2.706529 3.500833 4.608944 4.874861 5.269408 7.616451 5.369006 4.372356 0.000000 3.803477 9.390102 3.155251 6.702246 7.870491 5.810585 2.160131 1.109974 2.994185 5.557936 4.369994 2.173636 7.064574 3.111305 2.849223 4.265596 4.807844 6.375319 8.160995 4.460488 5.036544 1.777444 0.000000 2.564643 11.157190 3.364222 8.297076 9.518185 7.496101 3.478797 2.207854 3.890841 7.202658 5.921484 1.101878 8.929246 4.680633 2.129071 5.299363 6.147704 7.629533 9.925445 4.590115 6.855468 2.584595 2.496541 0.000000 2.978451 10.187729 2.940855 7.220495 8.441519 6.634875 2.815890 2.185287 3.136776 6.221746 4.961954 1.108663 8.153700 3.892792 2.143641 4.372728 5.130365 6.558724 8.969205 4.247900 6.215339 2.500637 3.092657 1.781690 0.000000 10.710215 2.646417 8.846581 3.905017 3.326837 2.204753 6.535655 7.314979 7.465325 3.484678 4.764576 8.685117 1.102589 5.148100 9.452017 7.208495 5.980081 2.743955 2.142181 9.875429 2.584216 6.886893 7.598728 9.408147 8.678502 0.000000 10.020830 2.967044 8.027150 3.203566 2.914080 2.196174 5.906397 6.826866 6.661773 2.867372 4.029873 8.249872 1.108874 4.589494 8.788932 6.287700 5.072851 3.520590 2.132568 8.906545 2.424408 6.639799 6.943170 9.020470 8.417621 1.780948 0.000000 6.191216 6.371629 4.613170 4.090417 5.031364 2.679008 2.145403 2.742934 3.425419 2.779635 2.191753 4.096211 4.087740 1.095940 4.947158 3.904178 3.437364 3.159771 5.168328 5.904050 2.038674 2.454094 3.232516 4.846886 4.205323 4.593468 4.285077 0.000000 4.936832 8.466305 2.726827 4.834272 6.211433 6.051983 3.451196 4.711341 2.188902 4.678989 3.444051 4.881601 7.130113 3.901819 4.107360 1.093381 2.156265 6.669452 7.295234 2.564370 6.154195 5.569230 5.088662 5.909573 5.004371 8.123356 7.131760 4.997519 0.000000 6.968474 6.056968 4.649086 2.445773 3.771168 4.242390 3.922283 5.438521 3.446055 2.715637 2.168817 6.139223 5.052291 3.421722 5.896611 2.170853 1.093365 4.975723 4.943646 4.944537 4.683863 5.949552 5.876655 7.213875 6.143373 6.102948 5.137149 4.341642 2.484626 0.000000 8.084787 5.163959 6.472869 3.686884 4.131611 2.208432 4.273221 4.999906 5.213899 2.767184 3.173562 5.958895 3.532545 3.132463 6.857377 5.236543 4.360274 1.103975 4.170325 7.656031 2.534461 4.510058 5.765259 6.749160 5.581581 3.782164 4.370288 2.708640 6.201813 4.850309 0.000000 9.567228 3.676921 7.736705 3.128205 2.983431 2.208965 5.643418 6.586495 6.382692 2.797092 3.849457 7.585680 2.833567 4.363905 8.327074 6.043492 4.879488 1.104981 2.900336 8.752423 3.100737 6.195718 7.276200 8.439029 7.223044 3.046412 3.888636 4.090243 6.888152 4.990861 1.785345 0.000000 9.602008 4.348263 7.999294 4.274379 4.186005 2.199018 5.643803 6.237952 6.703958 3.487003 4.366331 7.377586 2.819048 4.374927 8.364037 6.700599 5.673892 1.105364 3.628008 9.199453 2.503802 5.607391 6.821532 8.061761 7.110778 2.545128 3.763534 3.679820 7.686333 6.042637 1.791937 1.788383 0.000000 3.412945 10.663589 2.142783 7.036939 8.427764 7.929344 4.268058 4.946218 2.889920 6.708054 5.320999 4.417748 9.161706 5.277815 3.135159 2.918392 4.275489 8.373292 9.464204 1.105743 7.864567 5.938998 5.285275 5.234094 4.559530 10.083440 9.180750 6.289053 2.308391 4.761431 7.694116 8.683530 9.319179 0.000000 3.625166 10.401744 2.129219 6.885544 8.265761 7.675892 4.045176 4.690567 2.767419 6.495348 5.116873 4.544359 8.766719 5.033950 3.267315 2.863749 4.154241 8.422257 9.193397 1.103466 7.470227 5.771167 4.663519 5.283190 5.065314 9.709163 8.573778 6.014448 2.424919 4.686165 7.888031 8.854889 9.321512 1.801541 0.000000 2.244887 11.713691 2.089389 8.180246 9.582748 8.701865 4.539097 4.719793 3.397631 7.647756 6.185134 4.001811 9.953274 5.797293 2.481954 3.983582 5.378589 9.230662 10.475667 1.100133 8.417078 5.784789 4.772508 4.513339 4.469802 10.816051 9.860855 6.676951 3.656191 6.043380 8.522994 9.715283 10.070264 1.790999 1.804498 0.000000 10.696275 2.541844 8.446301 2.043548 1.022272 3.784627 6.908553 8.269380 7.073493 3.216413 4.435243 9.301335 3.381020 5.715178 9.506982 6.083518 4.705354 4.286217 2.084607 8.962781 4.799035 8.313454 8.722577 10.309425 9.163595 4.183992 3.790273 5.966732 6.538276 4.058557 4.960720 3.679255 5.052299 8.782593 8.689940 10.053751 0.000000 C15H17N3O2 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 0 0 254.17939999999987 AuxInfo=1/0/N:18,20,17,8,16,12,13,14,6,7,11,9,19,15,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:37O1O1NN2NCC3CC3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s7;s3s7;s4s6;s10;s8;s6;s7s11;s1s3s12;s9;s11s16;s6;s2s5s13;s3;s6;s8;s8;s12;s12;s13;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0639418 0.1422377 0.1290934 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= 11935 NPrTT= 61197 LenC2= 10279 LenP2D= 33298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -894.960823667988 -894.705650327254 0.255173340734 -895.227022427055 -0.521372099801 -895.324344573961 -0.097322146906 -895.358521976899 -0.034177402938 -895.362068105452 -0.003546128552 -895.362947882305 -0.000879776853 -895.363009869034 -0.000061986729 -895.363026546783 -0.000016677749 -895.363156244277 -0.000129697493 -895.363154146786 0.000002097490 -895.363156916129 -0.000002769343 -895.363156896452 0.000000019677 -895.363156941079 -0.000000044627 -895.363156946088 -0.000000005009 -895.363156946493 -0.000000000406 -895.363156946526 -0.000000000033 -895.363156946511 0.000000000015 -895.363156947 18 8.910392118977e+02 -5.039034584467e+03 1.775857912418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501072. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.29D+03 3.18D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 3.14D+02 3.51D+00. 111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.24D+00 7.29D-02. 111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 7.87D-04 1.79D-03. 79 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 9.50D-08 3.15D-05. 11 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.04D-11 3.94D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.53D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 536 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.607 -10.964 176.220 -1.121 -6.534 106.857 731.356 -54.655 344.475 5.321 -26.105 177.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2935.900S Wed Jul 5 03:29:35 2017 -18.74769 -18.74629 -14.06416 -14.05755 -14.04384 -10.01272 -10.01126 -9.96532 -9.95918 -9.93667 -9.93422 -9.93048 -9.92905 -9.92266 -9.92216 -9.92137 -9.91973 -9.91972 -9.91484 -9.90401 -0.96866 -0.96133 -0.92410 -0.88186 -0.80287 -0.77805 -0.74992 -0.74538 -0.69748 -0.68483 -0.66036 -0.65723 -0.61340 -0.59982 -0.58107 -0.56905 -0.55501 -0.51441 -0.50397 -0.48409 -0.45988 -0.44769 -0.44171 -0.43396 -0.42990 -0.41987 -0.40826 -0.40403 -0.39698 -0.38829 -0.38242 -0.37392 -0.36669 -0.36569 -0.36007 -0.35817 -0.35471 -0.34912 -0.33939 -0.33628 -0.32646 -0.31937 -0.31400 -0.30712 -0.29803 -0.27708 -0.25154 -0.23746 -0.22545 -0.21399 -0.20665 -0.18841 -0.09231 -0.05133 -0.04608 -0.02466 0.00742 0.05823 0.06241 0.07230 0.08323 0.08716 0.09140 0.09550 0.10476 0.10986 0.11012 0.11523 0.11726 0.12682 0.13249 0.14599 0.14731 0.15486 0.15791 0.15839 0.16216 0.16632 0.17106 0.17138 0.17346 0.17685 0.18392 0.19745 0.21139 0.21463 0.21833 0.22361 0.22854 0.23560 0.24591 0.25374 0.26048 0.27187 0.27531 0.28050 0.28521 0.28876 0.29635 0.30406 0.30670 0.31312 0.32968 0.33439 0.33858 0.34064 0.34625 0.35486 0.36000 0.36824 0.36891 0.38185 0.38323 0.38602 0.39329 0.39796 0.40948 0.41458 0.42022 0.42953 0.43668 0.44437 0.45086 0.45733 0.46909 0.47495 0.48069 0.49483 0.50113 0.51314 0.52126 0.53227 0.53378 0.54454 0.55890 0.57004 0.58847 0.60351 0.62243 0.63943 0.64787 0.66345 0.67121 0.68054 0.69082 0.70248 0.72438 0.75992 0.76935 0.79175 0.79750 0.81679 0.83792 0.84830 0.84893 0.86396 0.87221 0.88567 0.90249 0.91144 0.92163 0.93784 0.95172 0.96216 0.97548 0.99460 1.02476 1.03687 1.06693 1.07674 1.08312 1.09550 1.10499 1.11404 1.11975 1.12596 1.12920 1.14443 1.17160 1.18300 1.19471 1.24875 1.25486 1.30329 1.31803 1.34024 1.35247 1.38314 1.41983 1.46751 1.49726 1.50657 1.65926 1.66445 22.30459 22.42183 22.43388 22.51899 22.54815 22.55678 22.57679 22.59863 22.62427 22.64890 22.65715 22.66039 22.71225 22.74820 22.79955 31.43552 31.51664 31.53302 41.54277 41.54494 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 36 37 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 H H H H -0.247892 -0.241436 -0.202970 -0.040491 -0.399688 -0.197476 0.399288 -0.564697 0.236467 0.047670 0.391522 -0.491844 -0.532248 -0.624956 0.146171 -0.357257 -0.408531 -0.696180 0.185877 -0.658409 0.237444 0.235604 0.233138 0.253376 0.242657 0.254217 0.254377 0.229522 0.249623 0.280000 0.234534 0.237513 0.223789 0.232705 0.237954 0.283890 0.336736 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 O O N N N C C C C C C C C C C C C C C C -0.247892 -0.241436 -0.202970 -0.040491 -0.062951 0.039967 0.399288 -0.095955 0.236467 0.047670 0.391522 0.004190 -0.023654 -0.395433 0.146171 -0.107634 -0.128530 -0.000344 0.185877 0.096140 0.00000 -3.82307921e-01 4.32882699e-01 -1.34104475e-01 3.70607096e+02 -1.09644501e+01 1.76219955e+02 -1.12142045e+00 -6.53384907e+00 1.06856884e+02 -8.9926 -5.6850 -0.0007 -0.0005 0.0002 6.3672 25.8005 34.7808 73.0403 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6348 34.5903 73.0365 91.7242 99.8754 108.2456 136.9706 177.6948 204.3848 216.3881 219.3905 231.2629 250.2799 270.7366 328.0933 329.4940 375.4474 388.2063 394.9923 414.5563 448.6485 465.5189 473.3608 506.0435 518.3853 549.3316 576.9558 589.2569 601.3376 623.0362 658.7389 687.2144 700.7196 714.7109 743.9399 752.7589 828.9556 843.8535 857.8895 863.5197 877.4836 894.3838 897.5800 946.1118 985.3080 997.7458 1014.4617 1025.2902 1033.4036 1065.6376 1074.7599 1079.6163 1121.9968 1131.0271 1139.9711 1148.4071 1162.6396 1188.1476 1203.3234 1209.4014 1250.4899 1272.5567 1281.5873 1294.7808 1304.6617 1312.0765 1323.0765 1333.3155 1341.2059 1373.9044 1379.3070 1390.0490 1406.2695 1425.4967 1435.3164 1440.4106 1451.2983 1461.4224 1473.1620 1477.9622 1479.4930 1500.2021 1508.4516 1542.0435 1580.5247 1603.7151 1625.2137 1632.7175 2968.3860 2983.6515 2986.7466 2988.0644 2991.8895 3027.7744 3050.6477 3074.0238 3081.5650 3083.9192 3088.8120 3091.6245 3123.4173 3132.3039 3156.9684 3176.9023 3546.4896 3.6023 7.0742 6.8345 5.6885 3.4525 3.7252 3.8047 3.2237 3.7951 2.3826 1.1021 1.2910 2.6505 4.8829 2.7541 3.6415 3.5040 5.9895 4.7234 3.8185 5.2885 3.5134 4.9132 3.0723 4.1748 3.6647 5.0945 3.6050 3.5754 5.6717 3.5397 3.3915 3.5634 1.5744 4.9242 3.6762 3.3100 1.4596 2.3941 2.4258 2.4687 1.8481 2.4141 1.8776 1.3543 2.3133 2.5000 1.8704 2.2555 3.1101 2.7711 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