Gaussian 09 GINC-KIMIK2035 CBGUSER 000184535 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.22359999999986 0 1 AuxInfo=1/0/N:14,18,8,6,17,16,7,12,13,9,11,10,15,3,4,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:35SO1NNN2CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;;s3s6;s6;;s4s5s9;s1s9;s9;s12;s8;s2s3s4;s11;s13s16;s13;s6;s6;s7;s7;s8;s8;s3;s12;s14;s14;s14;s4;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15779.inp" -scrdir="/scratch/" chk=000184535.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184535 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 11 12 12 13 13 14 14 14 16 16 17 18 18 18 5 11 15 7 15 25 10 15 30 10 7 8 19 20 21 22 14 23 24 10 11 12 16 13 26 17 18 27 28 29 17 31 32 33 34 35 1.7355 1.7498 1.2089 1.4901 1.4223 1.0212 1.4125 1.441 1.019 1.3216 1.5343 1.5335 1.11 1.1087 1.1129 1.1177 1.5268 1.108 1.1071 1.4857 1.4113 1.3991 1.3943 1.3989 1.0869 1.4158 1.4938 1.0969 1.0958 1.0962 1.3918 1.0888 1.0899 1.0977 1.0998 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 15 10 10 15 1 7 7 7 8 8 19 3 3 3 6 6 21 6 6 6 14 14 23 10 10 11 4 4 5 1 1 9 9 9 13 12 12 17 8 8 8 27 27 28 2 2 3 11 11 17 13 13 16 13 13 13 33 33 34 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 15 25 25 15 30 30 10 8 19 20 19 20 20 6 21 22 21 22 22 14 23 24 23 24 24 11 12 12 5 9 9 9 16 16 13 26 26 17 18 18 27 28 29 28 29 29 3 4 4 17 31 31 16 32 32 33 34 35 34 35 35 94.428 116.3693 113.4797 117.7317 122.9395 116.5388 120.0012 109.9113 112.9639 109.9076 108.9013 110.2065 109.7171 104.8182 113.4675 106.8617 108.53 111.1962 109.6335 106.8933 111.5134 109.9189 110.1566 109.6743 109.43 105.9959 110.0801 129.8331 120.0832 123.0692 120.6259 116.2143 109.3459 129.092 121.5591 118.813 120.6259 120.5577 120.3018 120.5654 119.1325 111.6171 111.2787 111.7173 107.3661 107.222 107.3959 124.1568 123.5113 112.0096 118.0469 121.0202 120.9328 121.1936 119.138 119.6681 112.9812 111.3921 111.1906 106.9632 106.8267 107.1653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 15 15 15 25 25 25 7 7 25 25 15 15 30 30 10 10 30 30 1 1 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 26 26 12 12 18 18 12 12 12 17 17 17 11 11 31 31 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 5 11 11 7 7 7 7 7 7 15 15 15 15 10 10 10 10 15 15 15 15 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 17 17 17 17 10 9 16 6 21 22 6 21 22 2 4 2 4 5 9 5 9 2 3 2 3 4 9 3 21 22 3 21 22 3 21 22 14 23 24 14 23 24 14 23 24 27 28 29 27 28 29 27 28 29 4 5 4 5 1 16 1 16 13 26 13 26 17 31 17 31 17 18 17 18 16 32 16 32 33 34 35 33 34 35 13 32 13 32 1.3741 -1.0502 179.5832 84.6908 -152.3898 -37.4392 -56.7166 66.2028 -178.8466 14.4338 -171.8993 154.1649 -32.1682 -32.1433 151.4495 156.1476 -20.2596 -25.0604 161.2248 146.3727 -27.3421 -177.8902 -1.3361 72.772 -47.727 -165.7131 -50.7616 -171.2606 70.7532 -165.0614 74.4397 -43.5465 178.8421 56.9885 -59.4502 -57.7894 -179.643 63.9183 57.1341 -64.7196 178.8417 59.8059 179.7317 -60.2366 -178.1992 -58.2733 61.7584 -62.3216 57.6042 177.6359 177.2078 0.5635 -3.4979 179.8578 0.4888 179.9119 -178.8849 0.5382 -179.7171 -0.3785 -0.4831 178.8555 179.1228 -0.7841 -0.1759 179.9172 0.0897 179.8937 -179.2494 0.5546 0.2722 -179.9478 -179.5346 0.2454 1.331 121.7612 -118.7782 -178.8627 -58.4325 61.0281 -0.2263 179.9949 179.6807 -0.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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= 10731 NPrTT= 53729 LenC2= 8981 LenP2D= 28166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.42D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00216 0.00281 0.00312 0.00390 0.00782 0.00956 0.01065 0.01286 0.01459 0.01491 0.01529 0.01709 0.01833 0.01935 0.01994 0.02060 0.02101 0.02167 0.02186 0.03040 0.03377 0.03547 0.04227 0.04756 0.04832 0.05122 0.05305 0.05491 0.05584 0.07163 0.07243 0.08330 0.08486 0.09587 0.12065 0.12305 0.13121 0.14681 0.15454 0.15858 0.15928 0.15983 0.15999 0.16000 0.16003 0.16012 0.16022 0.16077 0.19265 0.21298 0.21665 0.21822 0.22100 0.22243 0.22674 0.23342 0.23576 0.24478 0.24851 0.24986 0.25151 0.25695 0.28114 0.29101 0.29399 0.29742 0.30264 0.32016 0.32351 0.32599 0.32755 0.32811 0.32895 0.33275 0.33651 0.33740 0.33949 0.34054 0.34070 0.34123 0.34166 0.34475 0.34835 0.34994 0.35251 0.39063 0.39580 0.41246 0.42157 0.43179 0.44015 0.44351 0.44506 0.45347 0.46316 0.48095 0.59067 0.91069 RFO step: Lambda=-5.30543464D-08. 1 2 3 0.00283837 0.00000326 0.00000000 0.00000125 0.00000006 0.00000006 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 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 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 3.44357 3.42333 2.37682 2.78823 2.63451 1.92961 2.65752 2.70259 1.93028 2.54028 2.92409 2.92035 2.09091 2.09651 2.09242 2.08582 2.91796 2.09841 2.09631 2.77056 2.69077 2.68228 2.66667 2.66398 2.07382 2.70200 2.86953 2.08958 2.08898 2.09064 2.66105 2.06831 2.07278 2.08526 2.09049 2.09020 1.61094 2.09962 2.06470 2.07954 2.18545 2.03762 2.05438 1.89388 1.99034 1.89218 1.88451 1.92178 1.90718 1.86331 1.98640 1.88482 1.86735 1.92589 1.90816 1.88805 1.96356 1.91056 1.91048 1.91123 1.90227 1.86300 1.93909 2.25515 2.08884 2.09657 2.12083 2.06513 1.91483 2.25566 2.11236 2.09903 2.09791 2.08597 2.07188 2.11795 2.09331 1.93350 1.94691 1.93642 1.88311 1.87870 1.88262 2.16326 2.16724 1.95144 2.06418 2.11611 2.10290 2.12991 2.07433 2.07890 1.94893 1.94272 1.94164 1.87993 1.87827 1.86872 0.03597 -0.03491 3.13491 1.46407 -2.67444 -0.64559 -1.37752 0.76715 2.79601 -0.02038 3.06941 2.81869 -0.37471 -0.65040 2.53063 2.60910 -0.49306 -0.38305 2.81048 2.63961 -0.45004 -3.13248 -0.02908 1.11405 -1.00798 -3.08246 -1.03346 3.12769 1.05321 -3.04602 1.11514 -0.95935 3.12228 0.99314 -1.04325 -1.02958 3.12447 1.08808 1.01173 -1.11740 3.12939 1.04047 3.13857 -1.04514 -3.11396 -1.01586 1.08361 -1.08187 1.01623 3.11570 3.10577 0.00292 -0.05205 3.12829 0.02516 3.14124 -3.10196 0.01411 3.14133 -0.02580 -0.01768 3.09837 3.11217 -0.02811 0.00159 -3.13869 0.00563 3.13736 -3.11059 0.02114 0.01054 3.14135 -3.12133 0.00948 -0.00302 2.09871 -2.10189 3.12859 -1.05287 1.02971 -0.01406 3.13834 3.12622 -0.00456 0.00003 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00005 -0.00002 -0.00008 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00010 -0.00004 0.00003 0.00001 -0.00006 0.00007 -0.00002 0.00001 0.00005 -0.00001 -0.00007 0.00000 0.00001 -0.00003 0.00013 -0.00014 -0.00004 0.00003 0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00001 0.00000 0.00158 0.00160 0.00165 0.00124 0.00127 0.00131 0.00001 0.00009 0.00033 0.00041 0.00029 0.00022 0.00009 0.00002 0.00022 0.00015 0.00042 0.00034 0.00006 0.00013 -0.00026 -0.00038 -0.00043 -0.00022 -0.00034 -0.00039 -0.00026 -0.00038 -0.00043 -0.00043 -0.00043 -0.00044 -0.00041 -0.00041 -0.00042 -0.00043 -0.00043 -0.00044 -0.00017 -0.00018 -0.00019 -0.00019 -0.00020 -0.00021 -0.00017 -0.00019 -0.00019 -0.00007 -0.00014 0.00002 -0.00005 0.00007 0.00007 0.00000 -0.00001 -0.00010 -0.00007 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00004 0.00000 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00017 -0.00019 -0.00018 -0.00015 -0.00017 -0.00016 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00006 0.00002 0.00004 -0.00010 0.00000 -0.00001 -0.00008 0.00008 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00004 0.00001 0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00009 -0.00002 0.00004 -0.00008 0.00008 -0.00003 0.00010 -0.00006 0.00006 0.00004 -0.00009 -0.00005 0.00000 0.00008 -0.00003 0.00000 -0.00005 0.00000 -0.00006 -0.00006 0.00012 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00007 -0.00004 0.00002 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0.00054 0.00005 0.00008 0.00008 0.00008 0.00012 0.00012 -0.00003 0.00001 0.00001 -0.00038 -0.00040 -0.00037 -0.00048 -0.00051 -0.00048 -0.00049 -0.00052 -0.00049 -0.00003 0.00060 -0.00039 0.00023 -0.00039 -0.00033 -0.00006 -0.00001 0.00046 0.00019 0.00006 -0.00021 0.00003 0.00002 -0.00003 -0.00005 -0.00007 -0.00001 0.00019 0.00026 0.00004 0.00003 -0.00002 -0.00004 -0.00179 -0.00185 -0.00185 -0.00173 -0.00179 -0.00179 0.00002 0.00003 0.00003 0.00004 3.44364 3.42326 2.37685 2.78819 2.63454 1.92963 2.65758 2.70251 1.93027 2.54027 2.92402 2.92042 2.09094 2.09651 2.09242 2.08578 2.91798 2.09840 2.09637 2.77058 2.69083 2.68230 2.66675 2.66400 2.07384 2.70204 2.86956 2.08961 2.08901 2.09065 2.66106 2.06834 2.07280 2.08528 2.09052 2.09021 1.61097 2.09973 2.06475 2.07955 2.18550 2.03748 2.05453 1.89383 1.99045 1.89217 1.88456 1.92175 1.90709 1.86328 1.98637 1.88504 1.86718 1.92584 1.90815 1.88809 1.96352 1.91048 1.91061 1.91128 1.90225 1.86298 1.93908 2.25514 2.08885 2.09660 2.12075 2.06516 1.91483 2.25571 2.11231 2.09906 2.09786 2.08598 2.07185 2.11796 2.09334 1.93349 1.94689 1.93639 1.88310 1.87871 1.88268 2.16331 2.16715 1.95148 2.06420 2.11609 2.10289 2.12992 2.07433 2.07889 1.94888 1.94269 1.94166 1.87992 1.87833 1.86872 0.03617 -0.03479 3.13497 1.46730 -2.67113 -0.64221 -1.37488 0.76987 2.79879 -0.02103 3.06876 2.81864 -0.37475 -0.65172 2.52995 2.60711 -0.49441 -0.38259 2.81094 2.64073 -0.44892 -3.13235 -0.02957 1.11485 -1.00741 -3.08191 -1.03270 3.12824 1.05373 -3.04523 1.11570 -0.95880 3.12232 0.99322 -1.04317 -1.02950 3.12459 1.08819 1.01170 -1.11740 3.12939 1.04009 3.13817 -1.04552 -3.11445 -1.01637 1.08313 -1.08236 1.01571 3.11521 3.10574 0.00352 -0.05244 3.12853 0.02477 3.14090 -3.10203 0.01411 -3.14140 -0.02562 -0.01762 3.09816 3.11220 -0.02809 0.00156 -3.13874 0.00556 3.13735 -3.11040 0.02139 0.01058 3.14138 -3.12136 0.00945 -0.00481 2.09686 -2.10374 3.12686 -1.05465 1.02793 -0.01405 3.13836 3.12626 -0.00452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.008277 0.002838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.814336e-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 1 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 11 12 12 13 13 14 14 14 16 16 17 18 18 18 5 11 15 7 15 25 10 15 30 10 7 8 19 20 21 22 14 23 24 10 11 12 16 13 26 17 18 27 28 29 17 31 32 33 34 35 1.8223 1.8115 1.2578 1.4755 1.3941 1.0211 1.4063 1.4302 1.0215 1.3443 1.5474 1.5454 1.1065 1.1094 1.1073 1.1038 1.5441 1.1104 1.1093 1.4661 1.4239 1.4194 1.4111 1.4097 1.0974 1.4298 1.5185 1.1058 1.1054 1.1063 1.4082 1.0945 1.0969 1.1035 1.1062 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 7 15 10 10 15 1 7 7 7 8 8 19 3 3 3 6 6 21 6 6 6 14 14 23 10 10 11 4 4 5 1 1 9 9 9 13 12 12 17 8 8 8 27 27 28 2 2 3 11 11 17 13 13 16 13 13 13 33 33 34 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 15 25 25 15 30 30 10 8 19 20 19 20 20 6 21 22 21 22 22 14 23 24 23 24 24 11 12 12 5 9 9 9 16 16 13 26 26 17 18 18 27 28 29 28 29 29 3 4 4 17 31 31 16 32 32 33 34 35 34 35 35 92.3002 120.2996 118.2988 119.1488 125.2172 116.7472 117.7073 108.5112 114.0381 108.4138 107.9745 110.1097 109.2732 106.7599 113.8124 107.9924 106.9911 110.3451 109.3296 108.1773 112.5038 109.4671 109.4625 109.5056 108.9918 106.7422 111.1015 129.2107 119.6815 120.1247 121.5145 118.3234 109.7117 129.2396 121.0293 120.2656 120.2012 119.5171 118.7099 121.3497 119.938 110.7811 111.5496 110.9489 107.8943 107.6415 107.8664 123.9456 124.1734 111.8094 118.2686 121.2443 120.487 122.0346 118.8504 119.1122 111.6653 111.3097 111.2477 107.7119 107.6171 107.0698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 15 15 15 25 25 25 7 7 25 25 15 15 30 30 10 10 30 30 1 1 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 26 26 12 12 18 18 12 12 12 17 17 17 11 11 31 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 5 11 11 7 7 7 7 7 7 15 15 15 15 10 10 10 10 15 15 15 15 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 17 17 17 10 9 16 6 21 22 6 21 22 2 4 2 4 5 9 5 9 2 3 2 3 4 9 3 21 22 3 21 22 3 21 22 14 23 24 14 23 24 14 23 24 27 28 29 27 28 29 27 28 29 4 5 4 5 1 16 1 16 13 26 13 26 17 31 17 31 17 18 17 18 16 32 16 32 33 34 35 33 34 35 13 32 13 2.0609 -2.0003 179.6172 83.8853 -153.2342 -36.9894 -78.926 43.9546 160.1994 -1.1677 175.8644 161.4988 -21.4691 -37.265 144.9945 149.4904 -28.25 -21.947 161.0289 151.2388 -25.7854 -179.478 -1.6662 63.8304 -57.7529 -176.6121 -59.2132 179.2035 60.3443 -174.5239 63.8928 -54.9664 178.8932 56.9029 -59.774 -58.9906 179.0191 62.3422 57.9678 -64.0225 179.3006 59.6145 179.8268 -59.8823 -178.417 -58.2047 62.0862 -61.9865 58.2258 178.5167 177.9473 0.1674 -2.9822 179.2379 1.4416 179.9797 -177.7295 0.8086 -180.0149 -1.4784 -1.013 177.5235 178.3142 -1.6105 0.0912 -179.8335 0.3228 179.7575 -178.2238 1.211 0.6039 179.9862 -178.8391 0.5433 -0.1729 120.2473 -120.4296 179.255 -60.3248 58.9983 -0.8058 179.8134 179.1195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.22359999999986 AuxInfo=1/0/N:14,18,8,6,17,16,7,12,13,9,11,10,15,3,4,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:35SO1NNN2CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;;s3s6;s6;;s4s5s9;s1s9;s9;s12;s8;s2s3s4;s11;s13s16;s13;s6;s6;s7;s7;s8;s8;s3;s12;s14;s14;s14;s4;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611855 0.000000 5.957736 2.327082 0.000000 3.889090 2.336995 2.373969 0.000000 1.735525 3.019311 4.258228 2.403974 0.000000 7.168098 3.490160 2.528911 4.454301 5.466976 0.000000 6.980747 2.798193 1.490051 3.739645 5.250068 1.534350 0.000000 7.885755 4.715890 3.185906 5.066717 6.224835 1.533532 2.557729 0.000000 2.586501 4.244937 4.888220 2.518080 2.385091 6.863411 6.235852 7.432975 0.000000 2.514154 2.920753 3.690989 1.412522 1.321604 5.452993 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74111 1.22724 0.97893 1.00597 1.10827 0.82999 1.78765 1.80166 1.80574 0.21227 0.20971 0.20917 0.56800 0.75029 0.80082 0.21523 0.57367 0.73051 1.13244 0.85923 0.97433 0.83011 1.28737 1.07592 1.05245 0.40396 0.20882 0.35824 1.15926 0.83108 0.82994 0.72994 0.95204 0.99461 1.13151 0.16181 0.19409 0.39601 1.15910 0.83121 0.81599 0.73916 0.98974 0.98307 1.15454 0.21360 0.18459 0.43235 1.16000 0.83000 0.89728 0.90314 0.98737 0.96258 0.90014 0.26276 0.20112 0.26936 1.17429 0.81424 0.72651 0.60277 0.90752 0.88272 0.87541 0.16226 0.12321 0.08453 1.17434 0.81425 0.73044 0.64867 0.77568 0.93822 0.90976 0.06695 0.21547 0.13085 1.17429 0.81430 0.72626 0.58934 0.89597 0.88109 0.88442 0.13803 0.14171 0.08948 1.17429 0.81382 0.75050 0.42546 0.88743 0.89365 0.85449 -0.03489 -0.12299 -0.00164 1.17434 0.81402 0.77049 0.24503 0.87957 0.85263 0.83349 0.05745 0.05618 0.11522 1.17428 0.81381 0.73869 0.71509 0.94898 0.85478 0.84206 0.02825 0.10120 0.20509 1.17432 0.81393 0.74905 0.54619 0.92711 0.87953 0.83317 0.21676 0.21423 0.22455 1.17437 0.81402 0.75920 0.35320 0.91665 0.86414 0.81448 -0.22905 -0.03948 0.07699 1.17422 0.81435 0.72619 0.67799 0.90884 0.91932 0.89210 0.19893 0.21988 0.16650 1.17447 0.81435 0.79168 0.15370 0.84497 0.86578 0.79070 0.10634 0.05477 0.15442 1.17432 0.81408 0.75048 0.52007 0.91565 0.88964 0.83338 0.02658 0.13437 0.19207 1.17437 0.81405 0.75357 0.53867 0.93900 0.86891 0.81676 0.19866 0.10061 0.16153 1.17415 0.81430 0.72363 0.72949 0.93061 0.90157 0.91954 0.23690 0.18641 0.21387 0.50971 0.25604 0.51190 0.29003 0.51255 0.27997 0.50411 0.24256 0.51453 0.28764 0.51689 0.30585 0.50020 0.22046 0.52052 0.24558 0.51368 0.26611 0.51528 0.26671 0.51416 0.27129 0.49426 0.19343 0.51688 0.23496 0.51784 0.24036 0.51401 0.26027 0.51045 0.25707 0.50992 0.25443 1.3430 5.5569 -0.0001 5.7169 -87.0199 -113.6768 -118.2594 -4.0392 -0.0693 -4.4965 19.2988 -7.3581 -11.9407 -4.0392 -0.0693 -4.4965 45.0368 -19.1355 -51.9904 17.6614 7.1275 -14.0764 9.3500 -12.3745 -18.1774 -11.8330 -7873.2085 -1178.8300 -929.5208 92.4528 123.8849 53.0928 195.7544 17.8607 212.1451 -1594.1984 -1596.4915 -349.5469 13.0232 -4.7196 10.6186 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 0 246.22359999999986 AuxInfo=1/0/N:14,18,8,6,17,16,7,12,13,9,11,10,15,3,4,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:35SO1NNN2CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;;s3s6;s6;;s4s5s9;s1s9;s9;s12;s8;s2s3s4;s11;s13s16;s13;s6;s6;s7;s7;s8;s8;s3;s12;s14;s14;s14;s4;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.708352 0.000000 5.995448 2.341760 0.000000 3.946962 2.376562 2.338887 0.000000 1.822258 3.076319 4.214103 2.383750 0.000000 7.446418 3.434216 2.532766 4.553929 5.649150 0.000000 7.145274 2.850303 1.475468 3.726688 5.343298 1.547364 0.000000 7.886077 4.531395 3.133818 5.032218 6.114191 1.545384 2.594358 0.000000 2.655035 4.244344 4.837029 2.506523 2.413846 6.992387 6.199904 7.433932 0.000000 2.585166 2.978835 3.663390 1.406301 1.344257 5.618165 4.974419 6.088406 1.466118 0.000000 1.811546 5.101525 6.027231 3.708120 2.620554 7.969131 7.340478 8.400879 1.423896 2.383306 0.000000 4.015865 5.019611 5.226335 3.100683 3.770895 7.618569 6.603484 8.041666 1.419403 2.606786 2.458409 0.000000 4.628182 6.346122 6.628452 4.502670 4.854368 9.027911 7.997729 9.434198 2.453365 3.857845 2.835145 1.409715 0.000000 8.574171 5.551106 4.556593 6.243963 6.899828 2.568885 3.964570 1.544119 8.522632 7.123874 9.336097 9.275351 10.654954 0.000000 4.747904 1.257761 1.394124 1.430150 2.999634 3.309062 2.489211 4.090496 3.782071 2.518465 4.863373 4.399002 5.795561 5.309288 0.000000 2.916700 6.415939 7.287462 4.951306 4.025327 9.332494 8.626034 9.749714 2.467857 3.717369 1.411143 2.854316 2.482615 10.712829 6.163931 0.000000 4.168870 6.927953 7.521686 5.245433 4.929906 9.781189 8.892476 10.188855 2.812117 4.264946 2.420019 2.443008 1.429839 11.288916 6.531847 1.408168 0.000000 6.145254 7.404466 7.422257 5.537859 6.267440 9.917182 8.747601 10.303366 3.855139 5.158065 4.353245 2.553525 1.518491 11.618309 6.773058 3.861268 2.552915 0.000000 6.713900 2.911936 2.772459 4.326005 4.975964 1.106464 2.168001 2.188213 6.607064 5.171919 7.435342 7.408031 8.801712 2.814554 3.071166 8.828951 9.414655 9.822956 0.000000 8.384696 4.155201 3.456745 5.542853 6.610546 1.109423 2.164409 2.179643 7.970800 6.605447 8.943254 8.570997 9.976190 2.794618 4.221116 10.304342 10.747367 10.828251 1.778491 0.000000 8.053885 3.857569 2.100553 4.398768 6.259605 2.193565 1.107261 2.840620 6.857152 5.742822 8.089935 7.073840 8.437795 4.271041 3.343085 9.318033 9.450642 9.027853 3.092945 2.530106 0.000000 7.176500 2.546135 2.084977 3.952761 5.445278 2.177912 1.103770 3.531926 6.273921 5.096030 7.375982 6.674602 8.036257 4.743436 2.605813 8.636560 8.906643 8.782985 2.494503 2.453952 1.790772 0.000000 8.719215 5.229210 3.471509 5.549733 6.929914 2.182903 2.821038 1.110430 7.993223 6.732567 9.065773 8.436082 9.814448 2.182290 4.662156 10.370342 10.683597 10.547451 3.101928 2.537366 2.614971 3.809173 0.000000 7.135466 4.322244 2.816204 4.356539 5.402543 2.182018 2.842791 1.109322 6.653438 5.350299 7.597561 7.275331 8.641667 2.174806 3.673929 8.922407 9.362213 9.539035 2.536451 3.095977 3.184497 3.852676 1.781388 0.000000 6.205617 3.221290 1.021108 2.494883 4.470435 3.000325 2.155956 3.095418 4.896835 3.828059 6.122524 5.183320 6.557058 4.552669 2.091174 7.334521 7.496979 7.284088 3.367548 3.976984 2.418961 2.986039 3.278193 2.532781 0.000000 4.836475 4.826186 4.662715 2.869049 4.218793 7.156200 6.005613 7.578131 2.187732 2.904472 3.455161 1.097417 2.171642 8.914032 4.060372 3.951343 3.440031 2.761741 7.094247 8.073628 6.341672 6.101584 7.851323 6.866933 4.574028 0.000000 7.971478 5.285812 4.729143 6.112925 6.388227 2.829204 4.282731 2.195126 8.240562 6.808640 8.913448 9.135846 10.496128 1.105756 5.202288 10.305695 11.003258 11.571057 2.623544 3.151157 4.828480 4.939332 3.106599 2.535483 4.830472 8.898218 0.000000 9.077861 6.417746 5.224313 6.805769 7.457138 3.534303 4.790766 2.204596 9.010581 7.663862 9.809295 9.732554 11.081605 1.105443 6.034647 11.154442 11.712290 12.017807 3.830009 3.812803 4.968765 5.671471 2.530883 2.522516 5.021889 9.373039 1.787698 0.000000 9.423209 6.057877 5.155149 7.022769 7.730740 2.834120 4.275805 2.197678 9.365417 7.949980 10.202957 10.095146 11.491717 1.106319 5.950295 11.591458 12.157692 12.426737 3.177049 2.605723 4.480827 4.912815 2.547284 3.102844 5.268562 9.688907 1.785529 1.787836 0.000000 4.627375 3.220379 2.501252 1.021459 3.235179 4.939355 3.953256 5.255196 2.704633 2.077029 4.054782 2.848594 4.228597 6.575855 2.108828 5.133997 5.178755 5.057717 4.917116 5.927654 4.389727 4.296160 5.591567 4.531983 2.335935 2.340596 6.590431 7.040367 7.369254 0.000000 3.159682 7.190215 8.211510 5.884521 4.624006 10.135600 9.521928 10.546958 3.465167 4.571931 2.188949 3.948734 3.471846 11.417435 7.039688 1.094505 2.178247 4.730694 9.554758 11.100770 10.265284 9.514954 11.225824 9.713965 8.280220 5.045655 10.931942 11.849444 12.304023 6.143436 0.000000 5.073458 7.998994 8.589233 6.330052 5.985278 10.871430 9.959076 11.269923 3.908959 5.360751 3.414362 3.431831 2.181991 12.373030 7.616002 2.165407 1.096867 2.740059 10.510469 11.834167 10.490449 9.958932 11.746554 10.432402 8.545290 4.339840 12.087300 12.778296 13.248617 6.219667 2.497156 0.000000 6.599914 7.145621 6.907012 5.277076 6.418499 9.434578 8.179568 9.812919 4.081249 5.184507 4.885077 2.665273 2.181901 11.196148 6.425609 4.662451 3.477756 1.103474 9.453417 10.309689 8.347296 8.233999 9.958414 9.097459 6.734977 2.410242 11.245835 11.593992 11.964405 4.657535 5.621988 3.813971 0.000000 6.657272 8.256890 8.130847 6.238084 6.886053 10.624015 9.501873 10.880285 4.502098 5.825551 4.863730 3.287078 2.179563 12.168214 7.545984 4.217262 2.876002 1.106238 10.547609 11.574276 9.748818 9.628893 11.100295 10.051052 7.880508 3.537414 12.131502 12.483535 13.025247 5.695576 4.971507 2.798455 1.784424 0.000000 6.629440 7.904688 8.126001 6.256487 6.878906 10.599116 9.386524 11.101122 4.499835 5.823980 4.850780 3.287317 2.178672 12.426227 7.405023 4.199624 2.866082 1.106088 10.475153 11.462882 9.682828 9.307973 11.359528 10.388767 8.088608 3.528457 12.356356 12.885782 13.194414 5.862597 4.947406 2.787331 1.783224 1.779195 0.000000 0.7343481 0.1519767 0.1343289 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= 214 214 214 214 214 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 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= 10731 NPrTT= 53729 LenC2= 8955 LenP2D= 28023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.04D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1141.60607347343 -1141.49815910715 0.107914366271 -1141.88507687207 -0.386917764918 -1141.86526796045 0.019808911622 -1142.01926576774 -0.153997807294 -1142.06134841498 -0.042082647232 -1142.06266409012 -0.001315675138 -1142.06372496044 -0.001060870326 -1142.06381980170 -0.000094841261 -1142.06382856094 -0.000008759243 -1142.06382643498 0.000002125960 -1142.06382615431 0.000000280678 -1142.06382680798 -0.000000653672 -1142.06382692082 -0.000000112846 -1142.06382696876 -0.000000047937 -1142.06382696990 -0.000000001137 -1142.06382697024 -0.000000000343 -1142.06382697024 0.000000000002 -1142.06382697026 -0.000000000024 -1142.06382697 19 1.138018903258e+03 -5.388686710516e+03 1.753412630391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.28395410e-01 2.18627147e+00 -3.35791365e-05 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008339963 -0.036009149 0.024124797 -0.008346556 -0.064831655 -0.014925484 -0.001092000 -0.015004375 0.004931902 -0.000643276 -0.009495825 0.005020551 -0.028058729 -0.002916618 -0.001033427 -0.000661400 -0.004416734 0.000127489 0.003732526 -0.001221343 -0.016626828 -0.000824771 0.000894080 -0.001032738 -0.022124423 -0.005499301 -0.000409058 0.012148131 0.025438143 -0.012431712 0.002696693 0.008300957 -0.004057945 0.001695758 0.001017165 -0.000014853 -0.000300413 0.006550111 -0.004025013 -0.001746113 0.002784204 0.005432125 0.007856458 0.071664834 0.009408572 0.007611891 -0.006132360 0.005038133 0.003939065 0.001219222 -0.000082987 0.005806042 0.008980206 -0.006080788 0.001226156 0.001631028 -0.001526199 -0.001446814 0.002021354 -0.000952645 -0.000791802 -0.002858864 0.002831748 0.003641432 0.007837700 0.005930100 -0.000473398 -0.000160904 -0.001407114 0.001860956 0.000872022 0.001380945 0.004387515 0.003203881 0.000911669 -0.002187927 0.004698206 -0.004351262 0.003930354 -0.003526046 0.002858542 -0.002429176 0.004970001 0.003994462 -0.004819490 -0.003168993 -0.003085593 -0.002666867 0.001677887 -0.000472848 0.002691701 -0.002388108 0.001967868 0.004238553 0.000914188 0.000011245 -0.003749271 0.001349527 -0.001407870 0.003051941 0.002345391 0.002329154 0.003507290 -0.000739831 -0.002374936 0.071664834 0.012194670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1142.07699942242 -1142.07765560989 -0.000656187473 -1142.07764025696 0.000015352936 -1142.07766054027 -0.000020283312 -1142.07770538697 -0.000044846701 -1142.07770046389 0.000004923076 -1142.07770605272 -0.000005588824 -1142.07770606820 -0.000000015487 -1142.07770616244 -0.000000094238 -1142.07770616478 -0.000000002335 -1142.07770616496 -0.000000000180 -1142.07770616500 -0.000000000045 -1142.07770617 12 1.137304684662e+03 -5.363468015698e+03 1.741311892842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.124112 -18.728797 -14.039556 -14.024973 -14.019712 -10.027812 -9.984711 -9.947137 -9.933371 -9.931734 -9.930819 -9.926384 -9.924863 -9.920869 -9.903977 -9.893076 -9.888259 -9.880232 -7.724105 -5.747408 -5.742168 -5.733867 -0.959888 -0.891380 -0.851815 -0.826152 -0.791943 -0.724120 -0.714633 -0.702404 -0.676937 -0.654995 -0.625335 -0.593800 -0.578597 -0.558530 -0.540565 -0.523797 -0.514005 -0.510784 -0.476793 -0.438133 -0.434792 -0.425873 -0.406699 -0.401985 -0.396356 -0.389611 -0.387009 -0.376859 -0.370255 -0.357774 -0.354866 -0.348185 -0.343077 -0.333902 -0.324635 -0.317394 -0.309894 -0.306252 -0.298401 -0.283314 -0.281290 -0.271843 -0.245636 -0.237395 -0.223867 -0.216692 -0.206165 -0.193434 -0.078544 -0.045323 -0.042085 -0.019332 0.015422 0.027814 0.041248 0.070075 0.087653 0.089509 0.094473 0.101405 0.105284 0.119415 0.126455 0.129456 0.136813 0.138624 0.150676 0.150878 0.156522 0.163707 0.169745 0.172577 0.177348 0.183919 0.187271 0.199632 0.200157 0.212321 0.214535 0.217632 0.230346 0.235722 0.241982 0.246028 0.249887 0.259841 0.263655 0.272179 0.281042 0.285112 0.292066 0.299857 0.305552 0.310813 0.316025 0.323191 0.331019 0.340347 0.356349 0.356841 0.362598 0.366194 0.368547 0.376594 0.385773 0.388650 0.393779 0.400018 0.402298 0.407192 0.413876 0.424491 0.435422 0.452887 0.461036 0.467619 0.476434 0.488209 0.492152 0.503802 0.509125 0.517116 0.529531 0.545990 0.558012 0.565174 0.594158 0.596533 0.610643 0.617818 0.634167 0.651264 0.676961 0.691659 0.704661 0.712731 0.737931 0.761897 0.776911 0.795037 0.817042 0.823500 0.851601 0.862749 0.879221 0.887321 0.889080 0.893449 0.936553 0.947474 0.955570 0.970367 0.991881 0.996846 1.005954 1.023194 1.052401 1.055530 1.062436 1.083163 1.090455 1.100498 1.122374 1.127522 1.141044 1.144139 1.179772 1.199765 1.216795 1.241318 1.266614 1.291857 1.349175 1.372372 1.411420 1.464725 1.488361 1.711652 5.081474 5.121540 5.175235 7.416697 22.285017 22.404275 22.490072 22.505961 22.554965 22.587146 22.607047 22.620936 22.644556 22.665330 22.683288 22.691160 22.779835 31.454658 31.486666 31.536987 41.562392 191.669861 121.096047 29.117361 22.045294 22.046384 22.047056 15.960130 15.955112 15.952867 15.952461 15.959126 15.956485 15.955087 15.954142 15.955310 15.956002 15.959173 15.957839 15.957756 18.394134 17.455396 17.461036 17.474173 2.335187 1.984795 2.107246 1.938016 1.591060 1.706913 1.452300 1.664082 1.877233 1.575154 1.663286 1.743627 1.520687 1.516332 1.446800 1.669490 1.456044 1.461498 1.375026 1.465185 1.286113 1.315940 1.207728 1.200575 1.552315 1.224721 0.994700 1.080445 1.208290 1.380022 1.325984 1.926810 1.720742 1.300116 1.466518 1.115500 1.318690 1.715810 1.342713 1.195742 1.103711 1.500126 1.762175 1.608740 1.503188 2.081924 2.243897 1.850774 1.671377 1.538125 2.347770 1.902078 2.002866 1.977071 1.855035 1.405614 1.075364 1.072753 1.773775 1.151992 1.212304 1.604734 1.291696 1.074054 1.186008 1.226813 1.170196 1.345749 1.346329 1.179493 0.972808 1.098530 1.384557 1.383648 1.207945 1.451972 1.060950 1.556184 1.914820 1.247471 1.485899 1.501931 1.701808 1.219773 1.353365 1.172630 1.387517 1.326922 1.347205 1.415807 1.594543 1.343089 1.509619 2.311795 1.363442 1.828906 1.680806 1.962566 1.521262 1.624885 1.472356 1.707237 2.080775 2.052284 1.921376 2.102708 1.763662 1.875654 1.856759 1.873791 2.227726 2.446459 2.555158 2.592607 2.171057 2.122936 2.375165 1.774526 2.114593 2.260184 1.981259 2.949179 2.286921 2.303648 2.100504 2.535502 2.305017 2.460973 2.817533 2.754500 2.211946 2.287849 2.204400 2.324878 2.309619 2.596869 2.475503 2.274683 2.573607 2.579275 2.231521 2.850886 2.950117 2.665669 2.991052 2.759590 2.842076 2.871254 2.858753 3.042800 2.923314 2.895118 2.955192 2.969356 2.956275 2.804932 2.633629 2.585034 2.639450 2.746964 2.563884 2.698336 2.955228 2.656839 2.736696 2.745951 2.916200 2.711327 2.789566 3.012653 2.569649 2.817503 3.519494 2.905402 2.982799 3.625495 3.969000 5.097421 13.833474 13.880911 13.859945 29.764255 57.410234 57.395950 57.415024 57.413895 57.408538 57.404529 57.403015 57.394659 57.389442 57.372099 57.391643 57.396702 57.383733 80.071327 80.073754 80.068516 105.845652 495.255551 1.137304684662D+03 PT4285S 2017-10-13T22:00:05.000+02:00 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 S O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.443775 -0.182876 -0.380306 -0.503356 -0.373745 -0.353440 -0.404618 -0.334888 0.359876 0.201589 -0.422230 -0.578838 0.495478 -0.698338 0.248810 -0.250631 -0.366136 -0.830475 0.234250 0.198074 0.207476 0.253325 0.197829 0.177257 0.279339 0.233897 0.220204 0.218010 0.214551 0.312310 0.248161 0.241809 0.225724 0.232481 0.235650 0.00000 -10.02781 -9.98471 -9.94714 -9.93337 -9.93173 -9.93082 -9.92638 -9.92486 -9.92087 -9.90398 -9.89308 -9.88826 -9.88023 -7.72410 -5.74741 -5.74217 -5.73387 -0.95989 -0.89138 -0.85182 -0.82615 -0.79194 -0.72412 -0.71463 -0.70240 -0.67694 -0.65500 -0.62534 -0.59380 -0.57860 -0.55853 -0.54057 -0.52380 -0.51401 -0.51078 -0.47679 -0.43813 -0.43479 -0.42587 -0.40670 -0.40198 -0.39636 -0.38961 -0.38701 -0.37686 -0.37025 -0.35777 -0.35487 -0.34818 -0.34308 -0.33390 -0.32464 -0.31739 -0.30989 -0.30625 -0.29840 -0.28331 -0.28129 -0.27184 -0.24564 -0.23740 -0.22387 -0.21669 -0.20617 -0.19343 -0.07854 -0.04532 -0.04208 -0.01933 0.01542 0.02781 0.04125 0.07007 0.08765 0.08951 0.09447 0.10141 0.10528 0.11942 0.12645 0.12946 0.13681 0.13862 0.15068 0.15088 0.15652 0.16371 0.16974 0.17258 0.17735 0.18392 0.18727 0.19963 0.20016 0.21232 0.21454 0.21763 0.23035 0.23572 0.24198 0.24603 0.24989 0.25984 0.26365 0.27218 0.28104 0.28511 0.29207 0.29986 0.30555 0.31081 0.31602 0.32319 0.33102 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-0.00640 -0.00624 -0.00454 -0.00043 -0.00286 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74114 1.22719 0.97970 1.00572 1.11117 0.85335 1.78685 1.80126 1.80464 0.21257 0.21017 0.20966 0.55271 0.73897 0.78172 0.25562 0.62762 0.73446 1.13252 0.85917 0.97585 0.85203 1.28235 1.03715 1.06091 0.42154 0.22778 0.38252 1.15915 0.83122 0.82216 0.70013 0.98302 0.99163 1.13792 0.18767 0.17740 0.40301 1.15908 0.83122 0.81630 0.73191 0.99570 0.98283 1.15506 0.21217 0.18268 0.42924 1.16023 0.82979 0.91338 0.92771 0.94033 0.93351 0.89478 0.27370 0.20872 0.26147 1.17431 0.81425 0.72657 0.60841 0.89211 0.89257 0.87211 0.12022 0.15156 0.08705 1.17433 0.81425 0.73286 0.63434 0.78428 0.94458 0.89905 0.05930 0.20812 0.14196 1.17431 0.81432 0.72530 0.59959 0.89145 0.88126 0.87688 0.14376 0.15194 0.09053 1.17430 0.81385 0.75131 0.42249 0.89001 0.87784 0.85957 -0.05083 -0.08199 -0.05312 1.17436 0.81401 0.77207 0.25307 0.88378 0.84631 0.83107 0.05045 0.06703 0.10607 1.17438 0.81384 0.73622 0.74023 0.93662 0.83005 0.82594 0.02896 0.12260 0.18490 1.17436 0.81395 0.74843 0.56296 0.92307 0.85690 0.83855 0.20700 0.22582 0.21587 1.17442 0.81405 0.75797 0.37970 0.91079 0.84220 0.81982 -0.22380 -0.00041 0.05431 1.17426 0.81437 0.72520 0.68696 0.89327 0.91035 0.89644 0.18348 0.21412 0.18621 1.17449 0.81441 0.79084 0.14418 0.83566 0.86307 0.78747 0.11574 0.04624 0.15792 1.17436 0.81410 0.75096 0.53532 0.91105 0.86898 0.83976 0.03721 0.14774 0.17831 1.17441 0.81407 0.75353 0.55296 0.93589 0.84775 0.82147 0.19160 0.11657 0.14711 1.17419 0.81432 0.72273 0.73628 0.92709 0.89832 0.90747 0.23624 0.19308 0.20428 0.51035 0.24709 0.51210 0.29539 0.51490 0.28006 0.51014 0.23683 0.51410 0.29993 0.51448 0.28962 0.49748 0.21057 0.51585 0.25495 0.51014 0.27028 0.51132 0.27493 0.51058 0.28140 0.49468 0.20060 0.51394 0.24102 0.51486 0.24934 0.51138 0.26524 0.50763 0.25982 0.50749 0.25723 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 S O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.365456 -0.231821 -0.393300 -0.496175 -0.343630 -0.339154 -0.393085 -0.349341 0.396560 0.201788 -0.393738 -0.566911 0.470949 -0.684678 0.269972 -0.257782 -0.355378 -0.813992 0.242552 0.192507 0.205035 0.253026 0.185969 0.195901 0.291943 0.229198 0.219583 0.213752 0.208020 0.304724 0.245039 0.235800 0.223379 0.232551 0.235281 0.00000 6.67695533e-01 2.41402935e+00 -4.22096209e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6971 6.1358 -1.0729 6.4560 -88.5603 -112.5808 -117.5277 -5.8762 0.8381 -4.8612 17.6626 -6.3579 -11.3047 -5.8762 0.8381 -4.8612 63.0878 -28.6203 -90.7604 11.5448 8.5565 -34.7144 5.5014 -14.4503 -30.5980 -12.1440 -8120.1554 -1067.9056 -1055.0856 59.4030 137.6449 37.3844 256.2313 35.6467 274.9816 -1618.1557 -1631.4157 -348.4835 14.8013 1.4704 4.0052 0 -1142.0777062 8.085E-9 1.827E-5 13.1316987,-4.7269129,-8.4047858,-4.3688431,0.623106,-3.6141606 C01 [X(C13H17N3O1S1)] 0.6676955 2.4140293 -0.4220962 @ 0.000035899 -0.000002430 -0.000020759 -0.000001166 -0.000029843 -0.000007879 -0.000012853 0.000001105 0.000016874 -0.000025306 -0.000028379 -0.000058442 -0.000021856 0.000026550 -0.000002115 0.000019388 0.000025969 -0.000039243 -0.000010439 -0.000010378 -0.000004465 -0.000018206 0.000003925 0.000014073 -0.000000761 0.000052043 -0.000008380 -0.000020097 -0.000060879 -0.000000646 -0.000032806 -0.000053793 0.000031328 -0.000002019 0.000002887 0.000024862 0.000004221 0.000011028 -0.000013003 -0.000009076 -0.000008664 -0.000005694 0.000030471 0.000061091 0.000013042 0.000023114 0.000011217 -0.000019414 0.000001136 -0.000018854 0.000002060 0.000002958 0.000004647 -0.000004361 0.000002770 -0.000003052 -0.000004740 -0.000003208 0.000001677 0.000000194 0.000000777 0.000003569 -0.000001527 -0.000005549 0.000009691 0.000006446 0.000003685 -0.000004699 -0.000001115 0.000007404 0.000010629 0.000013538 0.000002525 0.000001638 0.000012747 -0.000004393 0.000008065 -0.000002614 0.000004539 -0.000017275 0.000001666 0.000005354 -0.000003499 0.000008300 -0.000000398 -0.000003143 -0.000007517 0.000010245 0.000002370 0.000029099 0.000004095 -0.000012244 -0.000001518 0.000006410 -0.000002089 -0.000000265 -0.000006530 0.000004631 0.000003471 -0.000001056 0.000011256 0.000016500 0.000010729 0.000005234 0.000009496 246.22359999999986 AuxInfo=1/0/N:14,18,8,6,17,16,7,12,13,9,11,10,15,3,4,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:35SO1NNN2CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;;s3s6;s6;;s4s5s9;s1s9;s9;s12;s8;s2s3s4;s11;s13s16;s13;s6;s6;s7;s7;s8;s8;s3;s12;s14;s14;s14;s4;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000184535 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.22359999999986 0 1 AuxInfo=1/0/N:14,18,8,6,17,16,7,12,13,9,11,10,15,3,4,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:35SO1NNN2CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;;s3s6;s6;;s4s5s9;s1s9;s9;s12;s8;s2s3s4;s11;s13s16;s13;s6;s6;s7;s7;s8;s8;s3;s12;s14;s14;s14;s4;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18580.inp" -scrdir="/scratch/" chk=000184535-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184535 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 (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| 0.000229 0.000048 0.083860 0.028721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.789901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1342.7737154753 222 512 222 70 70 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 0 246.22359999999986 AuxInfo=1/0/N:14,18,8,6,17,16,7,12,13,9,11,10,15,3,4,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:35SO1NNN2CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;;s3s6;s6;;s4s5s9;s1s9;s9;s12;s8;s2s3s4;s11;s13s16;s13;s6;s6;s7;s7;s8;s8;s3;s12;s14;s14;s14;s4;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.708352 0.000000 5.995448 2.341760 0.000000 3.946962 2.376562 2.338886 0.000000 1.822258 3.076319 4.214103 2.383750 0.000000 7.446419 3.434216 2.532766 4.553929 5.649150 0.000000 7.145274 2.850302 1.475468 3.726688 5.343298 1.547364 0.000000 7.886076 4.531394 3.133817 5.032218 6.114191 1.545384 2.594358 0.000000 2.655035 4.244345 4.837030 2.506523 2.413846 6.992388 6.199905 7.433933 0.000000 2.585166 2.978836 3.663390 1.406302 1.344256 5.618166 4.974419 6.088407 1.466118 0.000000 1.811546 5.101525 6.027231 3.708120 2.620554 7.969132 7.340478 8.400879 1.423896 2.383305 0.000000 4.015865 5.019612 5.226335 3.100683 3.770894 7.618569 6.603484 8.041665 1.419403 2.606786 2.458409 0.000000 4.628182 6.346123 6.628452 4.502671 4.854369 9.027912 7.997729 9.434198 2.453365 3.857846 2.835145 1.409716 0.000000 8.574170 5.551105 4.556592 6.243963 6.899828 2.568885 3.964570 1.544119 8.522631 7.123874 9.336097 9.275350 10.654954 0.000000 4.747905 1.257761 1.394123 1.430150 2.999634 3.309062 2.489211 4.090495 3.782072 2.518466 4.863373 4.399002 5.795562 5.309287 0.000000 2.916701 6.415940 7.287462 4.951307 4.025327 9.332495 8.626034 9.749715 2.467857 3.717369 1.411144 2.854317 2.482615 10.712829 6.163932 0.000000 4.168871 6.927954 7.521686 5.245433 4.929906 9.781189 8.892476 10.188855 2.812116 4.264946 2.420019 2.443008 1.429838 11.288915 6.531847 1.408168 0.000000 6.145254 7.404466 7.422258 5.537859 6.267440 9.917182 8.747602 10.303366 3.855139 5.158065 4.353245 2.553525 1.518491 11.618309 6.773058 3.861268 2.552915 0.000000 6.713899 2.911935 2.772458 4.326005 4.975964 1.106464 2.168001 2.188214 6.607064 5.171919 7.435341 7.408031 8.801712 2.814555 3.071165 8.828951 9.414654 9.822956 0.000000 8.384697 4.155202 3.456746 5.542853 6.610546 1.109423 2.164410 2.179643 7.970800 6.605448 8.943254 8.570997 9.976190 2.794617 4.221116 10.304343 10.747367 10.828252 1.778492 0.000000 8.053885 3.857569 2.100553 4.398767 6.259605 2.193565 1.107261 2.840620 6.857152 5.742822 8.089935 7.073840 8.437795 4.271041 3.343085 9.318033 9.450642 9.027853 3.092945 2.530106 0.000000 7.176500 2.546135 2.084978 3.952762 5.445279 2.177912 1.103770 3.531926 6.273922 5.096031 7.375982 6.674603 8.036258 4.743436 2.605813 8.636561 8.906643 8.782986 2.494503 2.453952 1.790771 0.000000 8.719214 5.229209 3.471509 5.549732 6.929914 2.182902 2.821038 1.110430 7.993223 6.732567 9.065773 8.436082 9.814449 2.182290 4.662155 10.370342 10.683596 10.547451 3.101928 2.537366 2.614971 3.809173 0.000000 7.135466 4.322244 2.816203 4.356539 5.402544 2.182019 2.842791 1.109322 6.653439 5.350300 7.597562 7.275331 8.641668 2.174806 3.673929 8.922407 9.362213 9.539035 2.536452 3.095977 3.184497 3.852676 1.781388 0.000000 6.205616 3.221290 1.021108 2.494883 4.470435 3.000325 2.155957 3.095417 4.896835 3.828059 6.122524 5.183319 6.557058 4.552669 2.091174 7.334522 7.496978 7.284087 3.367548 3.976985 2.418962 2.986040 3.278193 2.532781 0.000000 4.836475 4.826186 4.662715 2.869049 4.218793 7.156200 6.005613 7.578131 2.187732 2.904472 3.455161 1.097417 2.171642 8.914031 4.060373 3.951343 3.440031 2.761741 7.094247 8.073629 6.341672 6.101585 7.851322 6.866933 4.574027 0.000000 7.971478 5.285812 4.729143 6.112926 6.388227 2.829204 4.282731 2.195126 8.240563 6.808641 8.913449 9.135846 10.496129 1.105755 5.202288 10.305696 11.003258 11.571057 2.623545 3.151157 4.828480 4.939332 3.106600 2.535483 4.830472 8.898218 0.000000 9.077861 6.417745 5.224313 6.805769 7.457139 3.534303 4.790766 2.204597 9.010582 7.663862 9.809295 9.732554 11.081606 1.105443 6.034647 11.154443 11.712290 12.017807 3.830010 3.812804 4.968766 5.671472 2.530884 2.522517 5.021889 9.373039 1.787698 0.000000 9.423209 6.057877 5.155149 7.022769 7.730740 2.834120 4.275805 2.197678 9.365417 7.949980 10.202957 10.095146 11.491717 1.106319 5.950295 11.591458 12.157692 12.426737 3.177050 2.605723 4.480827 4.912815 2.547283 3.102843 5.268562 9.688907 1.785529 1.787836 0.000000 4.627375 3.220379 2.501252 1.021458 3.235178 4.939355 3.953256 5.255195 2.704634 2.077029 4.054782 2.848594 4.228598 6.575854 2.108828 5.133997 5.178755 5.057718 4.917115 5.927654 4.389727 4.296160 5.591567 4.531983 2.335934 2.340596 6.590431 7.040367 7.369254 0.000000 3.159682 7.190215 8.211510 5.884521 4.624005 10.135600 9.521928 10.546957 3.465166 4.571931 2.188949 3.948734 3.471847 11.417435 7.039688 1.094505 2.178248 4.730694 9.554757 11.100770 10.265283 9.514954 11.225824 9.713965 8.280220 5.045655 10.931943 11.849444 12.304023 6.143436 0.000000 5.073459 7.998995 8.589234 6.330052 5.985278 10.871431 9.959077 11.269923 3.908959 5.360751 3.414362 3.431831 2.181990 12.373029 7.616002 2.165407 1.096867 2.740059 10.510469 11.834168 10.490449 9.958933 11.746554 10.432402 8.545290 4.339840 12.087301 12.778296 13.248617 6.219668 2.497157 0.000000 6.599915 7.145622 6.907012 5.277076 6.418499 9.434579 8.179568 9.812919 4.081249 5.184507 4.885077 2.665274 2.181901 11.196148 6.425610 4.662452 3.477755 1.103474 9.453416 10.309689 8.347296 8.233999 9.958414 9.097459 6.734976 2.410242 11.245836 11.593992 11.964405 4.657536 5.621989 3.813971 0.000000 6.657273 8.256890 8.130847 6.238084 6.886053 10.624015 9.501873 10.880284 4.502097 5.825552 4.863730 3.287078 2.179563 12.168214 7.545984 4.217263 2.876002 1.106238 10.547609 11.574277 9.748818 9.628893 11.100295 10.051052 7.880508 3.537414 12.131503 12.483535 13.025246 5.695576 4.971508 2.798456 1.784423 0.000000 6.629440 7.904689 8.126001 6.256487 6.878906 10.599116 9.386524 11.101122 4.499834 5.823980 4.850780 3.287317 2.178671 12.426226 7.405023 4.199625 2.866082 1.106088 10.475153 11.462882 9.682827 9.307973 11.359527 10.388767 8.088608 3.528457 12.356356 12.885782 13.194414 5.862597 4.947407 2.787332 1.783224 1.779195 0.000000 C13H17N3OS 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 0 246.22359999999986 AuxInfo=1/0/N:14,18,8,6,17,16,7,12,13,9,11,10,15,3,4,5,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1/rA:35SO1NNN2CCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;;s3s6;s6;;s4s5s9;s1s9;s9;s12;s8;s2s3s4;s11;s13s16;s13;s6;s6;s7;s7;s8;s8;s3;s12;s14;s14;s14;s4;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7343481 0.1519767 0.1343289 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= 10731 NPrTT= 53729 LenC2= 8955 LenP2D= 28023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.04D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1141.63016170472 -1141.02512514731 0.605036557410 -1141.68827656535 -0.663151418039 -1141.96439534709 -0.276118781738 -1142.01839267973 -0.053997332646 -1142.07296465496 -0.054571975227 -1142.07652478550 -0.003560130546 -1142.07735648679 -0.000831701284 -1142.07749636199 -0.000139875197 -1142.07753080201 -0.000034440020 -1142.07753390248 -0.000003100477 -1142.07771193529 -0.000178032804 -1142.07771131752 0.000000617766 -1142.07771232009 -0.000001002567 -1142.07771237939 -0.000000059299 -1142.07771241752 -0.000000038133 -1142.07771242188 -0.000000004355 -1142.07771242197 -0.000000000098 -1142.07771242209 -0.000000000113 -1142.07771242206 0.000000000025 -1142.07771242 20 1.137304634032e+03 -5.363468017851e+03 1.741311955922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923009. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.81D+02 1.38D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.09D+02 4.33D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.46D+00 1.53D-01. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 9.93D-04 4.64D-03. 67 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.03D-07 4.58D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.12D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.73D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 499 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.596 -3.739 195.142 -8.531 7.209 110.205 421.156 -5.646 425.735 -21.648 35.641 189.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2161S 2017-10-13T22:09:14.000+02:00 -88.12411 -18.72879 -14.03956 -14.02497 -14.01972 -10.02781 -9.98471 -9.94714 -9.93337 -9.93173 -9.93082 -9.92639 -9.92486 -9.92087 -9.90398 -9.89307 -9.88825 -9.88023 -7.72410 -5.74740 -5.74216 -5.73386 -0.95989 -0.89138 -0.85181 -0.82615 -0.79195 -0.72412 -0.71463 -0.70240 -0.67694 -0.65499 -0.62534 -0.59380 -0.57860 -0.55853 -0.54057 -0.52380 -0.51400 -0.51078 -0.47680 -0.43813 -0.43479 -0.42587 -0.40670 -0.40198 -0.39635 -0.38961 -0.38701 -0.37686 -0.37025 -0.35777 -0.35487 -0.34818 -0.34308 -0.33390 -0.32464 -0.31739 -0.30990 -0.30625 -0.29840 -0.28331 -0.28129 -0.27184 -0.24564 -0.23740 -0.22387 -0.21669 -0.20616 -0.19343 -0.07855 -0.04532 -0.04209 -0.01933 0.01543 0.02781 0.04125 0.07008 0.08765 0.08951 0.09448 0.10141 0.10527 0.11942 0.12646 0.12945 0.13682 0.13861 0.15068 0.15088 0.15652 0.16371 0.16973 0.17258 0.17735 0.18392 0.18727 0.19965 0.20016 0.21234 0.21453 0.21764 0.23035 0.23571 0.24199 0.24602 0.24986 0.25984 0.26371 0.27219 0.28104 0.28509 0.29207 0.29986 0.30558 0.31082 0.31604 0.32319 0.33103 0.34035 0.35635 0.35685 0.36260 0.36618 0.36853 0.37659 0.38577 0.38865 0.39377 0.40004 0.40232 0.40714 0.41387 0.42449 0.43542 0.45289 0.46103 0.46761 0.47643 0.48821 0.49217 0.50380 0.50911 0.51712 0.52953 0.54599 0.55806 0.56517 0.59417 0.59655 0.61064 0.61782 0.63416 0.65128 0.67695 0.69166 0.70466 0.71273 0.73793 0.76193 0.77691 0.79508 0.81703 0.82350 0.85159 0.86274 0.87921 0.88733 0.88906 0.89347 0.93656 0.94747 0.95558 0.97036 0.99187 0.99686 1.00595 1.02320 1.05240 1.05553 1.06244 1.08316 1.09045 1.10050 1.12232 1.12752 1.14105 1.14414 1.17978 1.19978 1.21678 1.24133 1.26662 1.29188 1.34918 1.37237 1.41141 1.46480 1.48838 1.71166 5.08147 5.12153 5.17523 7.41670 22.28501 22.40427 22.49008 22.50596 22.55496 22.58715 22.60704 22.62094 22.64456 22.66534 22.68329 22.69116 22.77983 31.45466 31.48667 31.53699 41.56240 191.66987 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 S O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.365460 -0.231846 -0.393294 -0.496253 -0.343667 -0.339210 -0.393032 -0.349286 0.396439 0.201852 -0.393751 -0.566780 0.470932 -0.684706 0.270010 -0.257715 -0.355395 -0.814027 0.242562 0.192506 0.205023 0.253023 0.185952 0.195900 0.291947 0.229168 0.219584 0.213760 0.208019 0.304730 0.245032 0.235811 0.223385 0.232571 0.235297 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 S O N N N C C C C C C C C C C C C C 0.365460 -0.231846 -0.101348 -0.191523 -0.343667 0.095859 0.065013 0.032566 0.396439 0.201852 -0.393751 -0.337612 0.470932 -0.043344 0.270010 -0.012683 -0.119584 -0.122773 0.00000 6.43632606e-01 -2.05852058e+00 -1.34142689e+00 2.58596081e+02 -3.73902348e+00 1.95141575e+02 -8.53145223e+00 7.20934011e+00 1.10205212e+02 -1.9051 -0.0019 -0.0012 0.0004 2.2047 5.4526 12.5310 22.8938 48.6247 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 11.8221 22.6933 48.6229 58.8342 71.6612 76.8386 80.0476 116.7936 130.7893 166.1620 206.2713 213.6961 232.0665 248.5717 266.3261 294.0575 307.9040 331.6594 365.5175 396.0082 415.0189 423.6701 471.2924 478.3226 508.8489 519.2903 539.4461 583.2752 620.3125 650.4190 683.8702 688.9917 705.6009 737.9144 744.5821 787.3934 817.6684 832.4800 851.0634 880.8204 910.0513 916.4898 962.5316 971.9889 978.2538 1002.4514 1029.0678 1049.5118 1050.4675 1090.3231 1116.5158 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