Gaussian 09 GINC-KIMIK2022 CBGUSER 000005322 EM64L-G09RevD.01 14-Apr-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 280.2183999999998 0 1 AuxInfo=1/0/N:20,11,17,18,14,15,13,12,19,9,10,16,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:34SO1O1O1NNN2NC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s6s7;s5;s5;s10s12;s9;s9;s4s5s7;s14;s15;s8s17s18;s11;s6;s11;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13102.inp" -scrdir="/scratch/" chk=000005322.chk nprocshared=4 mem=7GB #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 000005322 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 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 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 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 17 17 18 18 20 20 20 2 3 6 9 16 11 12 16 10 21 10 16 19 33 34 14 15 13 20 22 23 13 24 25 17 26 18 27 19 28 19 29 30 31 32 1.4503 1.4502 1.7057 1.7678 1.2322 1.4588 1.38 1.4107 1.4149 1.0285 1.2911 1.3866 1.4104 1.0112 1.0113 1.3842 1.3841 1.4693 1.5166 1.0956 1.0961 1.3333 1.0843 1.0808 1.3948 1.0855 1.3949 1.0855 1.3949 1.087 1.3948 1.0871 1.0952 1.0951 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 11 11 12 1 1 10 10 19 19 33 1 1 14 6 6 7 5 5 5 20 20 22 5 5 13 10 10 12 9 9 17 9 9 18 4 4 5 14 14 19 15 15 19 8 8 17 11 11 11 30 30 31 1 1 1 1 1 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 6 9 6 9 9 12 16 16 10 21 21 16 33 34 34 14 15 15 7 13 13 20 22 23 22 23 23 13 24 24 12 25 25 17 26 26 18 27 27 5 7 7 19 28 28 19 29 29 17 18 18 30 31 32 31 32 32 120.4239 109.5156 107.9865 109.1126 107.0346 100.9806 119.423 119.4194 121.1577 124.4696 116.4437 118.983 118.871 120.033 120.0339 119.9321 119.2141 119.2224 121.5634 120.6431 113.5172 125.8397 110.1399 109.5449 109.6466 109.5034 110.6947 107.2594 122.1776 116.8432 120.979 114.0517 122.4061 123.5421 119.2128 121.9107 118.8747 119.2179 121.9225 118.8594 121.7819 120.3157 117.9024 120.0075 119.3103 120.6822 120.004 119.2996 120.6964 120.0366 119.9689 119.9945 111.261 111.293 110.2886 107.7128 108.0548 108.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 12 12 12 16 16 16 11 11 16 16 11 11 12 12 1 1 21 21 16 16 10 10 33 33 34 34 1 1 15 15 1 1 14 14 6 6 7 7 5 5 5 22 22 22 23 23 23 5 5 24 24 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 29 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 16 16 16 16 10 10 10 10 10 10 16 16 19 19 19 19 14 14 14 14 15 15 15 15 13 13 13 13 20 20 20 20 20 20 20 20 20 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 21 10 21 10 21 14 15 14 15 14 15 20 22 23 20 22 23 13 24 13 24 4 7 4 7 7 13 7 13 6 13 4 5 17 18 17 18 17 26 17 26 18 27 18 27 12 25 12 25 30 31 32 30 31 32 30 31 32 10 25 10 25 19 28 19 28 19 29 19 29 8 18 8 18 8 17 8 17 -25.0962 151.1505 -158.8388 17.4079 88.6379 -95.1154 -155.1209 24.9606 -24.1015 155.9801 89.9957 -89.9228 90.0091 -149.4906 -32.0366 -89.9976 30.5027 147.9567 179.9956 -0.1866 0.0024 179.8202 0.0465 179.9961 -179.9603 -0.0107 1.3436 -178.6419 -174.8146 5.2 179.9983 -0.0182 179.9684 0.0181 -0.2173 179.8554 -179.8504 0.2223 -179.9276 -0.4308 -0.0111 179.4857 179.9412 0.1168 0.0248 -179.7996 179.9939 0.1042 0.0094 -179.8804 -60.6282 59.5064 179.4773 178.8466 -61.0187 58.9521 60.795 -179.0704 -59.0995 -0.001 179.8874 -179.8113 0.077 -0.0093 179.9048 -179.5215 0.3926 -0.018 -179.9725 179.8118 -0.1426 -179.9117 0.0156 0.1755 -179.8972 179.9255 -0.0019 -0.1207 179.9519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59114 LenC2= 10023 LenP2D= 31617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.41D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00543 0.00679 0.00923 0.00966 0.01423 0.01554 0.01555 0.01622 0.01704 0.01885 0.01995 0.02030 0.02120 0.02156 0.02158 0.02163 0.02188 0.02224 0.02240 0.02313 0.02487 0.02549 0.03568 0.04381 0.05491 0.05638 0.05828 0.06221 0.08986 0.09577 0.10633 0.12839 0.13141 0.14249 0.15777 0.15936 0.15982 0.15997 0.16000 0.16001 0.16003 0.16005 0.16009 0.16054 0.16081 0.17815 0.18926 0.21702 0.22030 0.22123 0.22628 0.23194 0.23949 0.24331 0.24588 0.24791 0.24994 0.25002 0.25432 0.25845 0.28281 0.30902 0.33905 0.34125 0.34183 0.34231 0.34306 0.34383 0.35115 0.35155 0.35269 0.35404 0.35717 0.36006 0.36182 0.37036 0.42203 0.42521 0.42831 0.43011 0.43495 0.43703 0.45751 0.45764 0.45869 0.46380 0.46545 0.47486 0.48134 0.50058 0.57988 0.61006 0.70958 0.90530 0.93811 RFO step: Lambda=-1.54996735D-07. 1 2 3 0.00095619 0.00000123 0.00000000 0.00000285 0.00000284 0.00000284 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.05149 3.07964 3.56330 3.51436 2.38959 2.80808 2.59962 2.76341 2.60581 1.93829 2.54578 2.62145 2.62419 1.92011 1.92026 2.65998 2.65988 2.73550 2.91212 2.08339 2.08898 2.61530 2.06864 2.06148 2.65455 2.06845 2.65189 2.06576 2.70135 2.07110 2.70222 2.07044 2.08823 2.08392 2.08800 2.10237 1.91136 1.94550 1.71539 1.89898 1.86505 2.11897 2.05194 2.11110 2.15643 1.92667 2.14541 2.11988 2.11268 2.10853 2.06193 2.03902 2.08838 2.15466 2.04824 2.09023 2.14449 1.95839 1.86244 1.88514 1.91383 1.94165 1.89985 2.12465 2.03498 2.12352 2.02924 2.14161 2.11222 2.06249 2.09923 2.12126 2.05733 2.10422 2.12098 2.07444 2.17303 2.03572 2.10213 2.08932 2.09172 2.10829 2.08148 2.09335 2.10225 2.09945 2.08148 1.94629 1.92136 1.91799 1.89975 1.88888 1.88832 -0.89889 1.90139 -3.10701 -0.30673 1.21073 -2.27217 -2.48968 0.60282 -0.13037 2.96212 1.70576 -1.48493 1.60771 -2.57892 -0.53869 -1.48228 0.61427 2.65450 -3.11731 0.03409 -0.02905 3.12234 0.00545 -3.13725 -3.08479 0.05570 -0.27185 2.89190 -3.03037 0.13338 -3.10324 0.01544 3.09201 -0.04840 0.00368 -3.13624 3.13475 -0.00517 3.09000 -0.03003 -0.00045 -3.12049 -3.08635 0.09359 0.00273 -3.10051 3.13160 -0.02607 0.01345 3.13896 -1.05317 1.05732 3.13545 -3.11960 -1.00910 1.06903 1.06104 -3.11165 -1.03352 -0.00562 -3.13142 3.12568 -0.00013 -0.00055 -3.13534 3.11919 -0.01559 -0.00400 -3.13273 3.09885 -0.02988 -3.14068 -0.00074 -0.00591 3.13403 -3.14015 0.00310 -0.01151 3.13174 0.00008 -0.00011 0.00013 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00006 0.00003 0.00002 0.00000 0.00000 0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00008 0.00000 0.00001 -0.00001 -0.00006 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 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 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00002 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 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00013 0.00038 0.00002 0.00001 -0.00002 -0.00005 0.00006 0.00002 -0.00001 0.00007 -0.00002 0.00007 0.00000 0.00000 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00002 0.00006 0.00001 -0.00005 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00041 -0.00005 0.00017 0.00000 -0.00003 -0.00001 0.00004 0.00006 -0.00013 0.00007 -0.00014 0.00014 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00008 0.00001 -0.00006 0.00005 -0.00003 0.00007 -0.00004 -0.00005 0.00006 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00005 0.00000 -0.00002 -0.00003 0.00040 -0.00023 0.00042 -0.00021 0.00043 -0.00020 -0.00018 -0.00012 -0.00015 -0.00009 -0.00019 -0.00013 0.00003 0.00005 0.00008 0.00006 0.00008 0.00010 -0.00006 -0.00002 -0.00009 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 -0.00114 -0.00032 -0.00038 0.00044 0.00047 -0.00038 0.00024 0.00023 -0.00004 -0.00003 0.00003 0.00005 0.00011 0.00010 0.00006 0.00005 -0.00008 -0.00009 -0.00002 -0.00003 -0.00059 -0.00066 0.00028 0.00020 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00004 0.00003 -0.00009 -0.00001 -0.00004 -0.00004 -0.00003 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00005 0.00005 0.00007 0.00002 -0.00019 0.00046 -0.00013 -0.00002 -0.00007 0.00003 0.00003 0.00004 0.00002 -0.00010 0.00004 0.00001 0.00000 -0.00001 0.00004 0.00006 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00002 0.00000 -0.00010 0.00001 -0.00008 0.00007 -0.00011 0.00028 0.00001 0.00000 0.00000 -0.00016 0.00008 -0.00015 0.00009 -0.00004 -0.00007 0.00011 0.00015 -0.00003 -0.00012 0.00001 0.00002 -0.00004 0.00001 0.00003 0.00008 -0.00002 -0.00003 -0.00008 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00005 0.00005 0.00001 -0.00006 0.00011 -0.00005 -0.00006 0.00004 0.00000 -0.00005 0.00002 -0.00013 0.00012 -0.00005 -0.00003 0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00081 0.00007 0.00088 0.00014 0.00089 0.00015 -0.00013 -0.00012 -0.00043 -0.00043 -0.00027 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-0.00013 0.00016 0.00022 -0.00007 0.00024 -0.00004 3.05175 3.07958 3.56414 3.51424 2.38957 2.80799 2.59960 2.76350 2.60588 1.93830 2.54575 2.62147 2.62427 1.92010 1.92025 2.65997 2.65990 2.73553 2.91210 2.08341 2.08901 2.61529 2.06866 2.06150 2.65459 2.06846 2.65193 2.06581 2.70132 2.07109 2.70221 2.07043 2.08827 2.08395 2.08801 2.10227 1.91137 1.94544 1.71541 1.89888 1.86534 2.11899 2.05195 2.11108 2.15588 1.92672 2.14546 2.11997 2.11261 2.10845 2.06208 2.03923 2.08822 2.15461 2.04812 2.09039 2.14443 1.95838 1.86250 1.88522 1.91383 1.94160 1.89977 2.12468 2.03500 2.12346 2.02927 2.14148 2.11233 2.06251 2.09931 2.12116 2.05739 2.10424 2.12090 2.07446 2.17305 2.03568 2.10211 2.08920 2.09185 2.10822 2.08147 2.09342 2.10224 2.09942 2.08153 1.94629 1.92138 1.91804 1.89972 1.88886 1.88830 -0.89769 1.90124 -3.10571 -0.30679 1.21204 -2.27222 -2.48998 0.60258 -0.13095 2.96161 1.70530 -1.48533 1.60791 -2.57869 -0.53848 -1.48228 0.61430 2.65451 -3.11742 0.03399 -0.02896 3.12245 0.00532 -3.13755 -3.08511 0.05520 -0.27418 2.89053 -3.03115 0.13356 -3.10282 0.01488 3.09255 -0.04768 0.00370 -3.13650 3.13506 -0.00515 3.09013 -0.03001 -0.00039 -3.12053 -3.08648 0.09345 0.00268 -3.10058 3.13071 -0.02688 0.01357 3.13916 -1.05323 1.05724 3.13538 -3.11972 -1.00925 1.06889 1.06104 -3.11167 -1.03353 -0.00551 -3.13139 3.12576 -0.00011 -0.00063 -3.13550 3.11923 -0.01564 -0.00395 -3.13270 3.09891 -0.02983 -3.14089 -0.00067 -0.00603 3.13419 -3.13993 0.00303 -0.01127 3.13169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000022 0.002857 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.153086e-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 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 17 17 18 18 20 20 20 2 3 6 9 16 11 12 16 10 21 10 16 19 33 34 14 15 13 20 22 23 13 24 25 17 26 18 27 19 28 19 29 30 31 32 1.6148 1.6297 1.8856 1.8597 1.2645 1.486 1.3757 1.4623 1.3789 1.0257 1.3472 1.3872 1.3887 1.0161 1.0162 1.4076 1.4075 1.4476 1.541 1.1025 1.1054 1.384 1.0947 1.0909 1.4047 1.0946 1.4033 1.0932 1.4295 1.096 1.43 1.0956 1.105 1.1028 1.1049 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 11 11 12 1 1 10 10 19 19 33 1 1 14 6 6 7 5 5 5 20 20 22 5 5 13 10 10 12 9 9 17 9 9 18 4 4 5 14 14 19 15 15 19 8 8 17 11 11 11 30 30 31 1 1 1 1 1 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 6 9 6 9 9 12 16 16 10 21 21 16 33 34 34 14 15 15 7 13 13 20 22 23 22 23 23 13 24 24 12 25 25 17 26 26 18 27 27 5 7 7 19 28 28 19 29 29 17 18 18 30 31 32 31 32 32 120.4569 109.5129 111.4688 98.2844 108.8037 106.8596 121.4078 117.5676 120.9573 123.5542 110.3902 122.9231 121.4601 121.0474 120.81 118.14 116.8274 119.6556 123.4528 117.3557 119.7613 122.8701 112.2077 106.7097 108.0104 109.6546 111.2481 108.8533 121.7336 116.5955 121.6685 116.267 122.705 121.0215 118.1719 120.2769 121.5393 117.8761 120.5629 121.5233 118.8565 124.5054 116.6381 120.4432 119.7092 119.8465 120.7959 119.26 119.9401 120.4503 120.2899 119.2598 111.5142 110.0859 109.8928 108.8477 108.2248 108.1928 -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 = -0.0001|-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 = 0.0001|-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 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 2 2 3 3 9 9 2 2 3 3 6 6 12 12 12 16 16 16 11 11 16 16 11 11 12 12 1 1 21 21 16 16 10 10 33 33 34 34 1 1 15 15 1 1 14 14 6 6 7 7 5 5 5 22 22 22 23 23 23 5 5 24 24 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 16 16 16 16 10 10 10 10 10 10 16 16 19 19 19 19 14 14 14 14 15 15 15 15 13 13 13 13 20 20 20 20 20 20 20 20 20 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 21 10 21 10 21 14 15 14 15 14 15 20 22 23 20 22 23 13 24 13 24 4 7 4 7 7 13 7 13 6 13 4 5 17 18 17 18 17 26 17 26 18 27 18 27 12 25 12 25 30 31 32 30 31 32 30 31 32 10 25 10 25 19 28 19 28 19 29 19 29 8 18 8 18 8 17 8 -51.5028 108.9419 -178.0188 -17.5741 69.3697 -130.1856 -142.6481 34.5389 -7.4698 169.7172 97.7331 -85.08 92.1149 -147.7612 -30.8649 -84.9286 35.1953 152.0916 -178.6084 1.9531 -1.6647 178.8968 0.3121 -179.7514 -176.7455 3.1911 -15.576 165.6939 -173.6276 7.6423 -177.8027 0.8848 177.1594 -2.7732 0.2108 -179.6934 179.6079 -0.2963 177.0439 -1.7208 -0.026 -178.7907 -176.8348 5.3625 0.1563 -177.6464 179.4275 -1.4936 0.7704 179.8493 -60.3424 60.5802 179.6482 -178.7398 -57.8171 61.2509 60.7932 -178.2842 -59.2161 -0.3218 -179.4173 179.0883 -0.0072 -0.0317 -179.6416 178.7166 -0.8933 -0.2294 -179.4921 177.551 -1.7118 -179.9477 -0.0425 -0.3383 179.5668 -179.9172 0.1775 -0.6594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2183999999998 AuxInfo=1/0/N:20,11,17,18,14,15,13,12,19,9,10,16,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:34SO1O1O1NNN2NC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s6s7;s5;s5;s10s12;s9;s9;s4s5s7;s14;s15;s8s17s18;s11;s6;s11;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450347 0.000000 1.450213 2.517306 0.000000 5.127793 4.382687 6.499835 0.000000 5.294648 5.112856 6.513036 2.310719 0.000000 1.705735 2.581845 2.575373 4.623923 4.085027 0.000000 3.052795 2.740054 4.385837 2.272859 2.396594 2.351806 0.000000 5.946168 6.541247 6.520488 8.131883 8.477650 6.490133 6.983315 0.000000 1.767762 2.609961 2.594248 5.545728 5.804033 2.680152 3.696524 4.178407 0.000000 2.764627 3.047530 3.886875 3.426739 2.672722 1.414862 1.291123 6.952714 3.515661 0.000000 6.717640 6.422384 7.956819 2.785208 1.458797 5.543782 3.733319 9.520389 7.160975 4.131384 0.000000 5.112521 5.286292 6.148892 3.557932 1.379988 3.600999 2.773964 8.439141 5.671114 2.352342 2.451603 0.000000 4.047364 4.488947 4.953193 4.053103 2.375269 2.412408 2.459138 7.748744 4.688424 1.469301 3.692362 1.333336 0.000000 2.725713 3.839970 2.924109 6.830139 6.841839 3.453467 4.907393 3.705508 1.384188 4.482176 8.208535 6.507930 5.419694 0.000000 2.725729 2.949653 3.829957 4.948109 5.576019 3.452746 3.575181 3.704931 1.384069 3.801016 6.788770 5.725354 5.007769 2.416042 0.000000 4.437301 3.988038 5.765707 1.232185 1.410712 3.620015 1.386630 7.788874 4.948818 2.306210 2.477885 2.430837 2.821042 6.146928 4.591217 0.000000 4.023818 4.975746 4.301045 7.513933 7.586474 4.646424 5.813814 2.429933 2.397106 5.486326 8.860876 7.306676 6.330537 1.394832 2.789683 6.918109 0.000000 4.023917 4.325959 4.961575 5.856241 6.468381 4.646073 4.743670 2.429018 2.397130 4.945719 7.564884 6.619526 5.981946 2.789770 1.394906 5.581948 2.415899 0.000000 4.535764 5.171371 5.151028 7.091075 7.421023 5.140086 5.745606 1.410405 2.768003 5.682134 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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 0.74090 1.22757 0.97509 1.00615 1.15147 0.40548 1.79870 1.80102 1.79908 0.20832 0.20772 0.20802 0.73610 0.76388 0.73777 0.37450 0.39956 0.31414 1.13258 0.85896 0.96534 1.02260 1.19539 1.23974 0.96168 0.39567 0.45301 0.26753 1.13253 0.85904 0.95764 1.01615 1.12603 1.07874 1.20593 0.39045 0.34306 0.44743 1.13246 0.85923 0.97210 0.83771 1.25009 1.07755 1.07563 0.40648 0.35815 0.24932 1.15917 0.83104 0.83255 0.67097 1.01348 1.09902 0.99277 0.16365 0.33313 0.05856 1.15918 0.83100 0.80235 0.86650 0.99769 1.13726 0.97936 0.25763 0.43785 0.28970 1.15960 0.83032 0.88174 0.71982 1.00706 0.91538 1.06845 0.14462 0.17164 0.06912 1.15903 0.83141 0.81054 0.75967 1.06463 0.98091 1.10730 0.34683 0.24063 0.39842 1.17420 0.81391 0.74262 0.50907 0.88873 0.87548 0.91844 0.09231 -0.01336 0.13939 1.17443 0.81417 0.78186 0.25336 0.82972 0.79463 0.92505 0.01765 0.10190 0.01125 1.17425 0.81427 0.73774 0.61369 0.79912 0.87443 0.99071 0.09108 0.05774 0.19931 1.17437 0.81414 0.77091 0.39537 0.94617 0.81285 0.85628 0.09206 0.14508 0.05481 1.17421 0.81417 0.74228 0.51607 0.89864 0.87352 0.91167 0.07117 0.22102 0.14089 1.17435 0.81403 0.75395 0.51964 0.85248 0.93667 0.84371 0.06207 0.12179 0.15863 1.17436 0.81400 0.75667 0.52831 0.88627 0.89325 0.85148 0.17122 -0.07572 0.19579 1.17437 0.81431 0.79083 0.18971 0.85799 0.82638 0.86420 0.21997 0.15137 0.11067 1.17427 0.81412 0.74571 0.52381 0.89041 0.89886 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AuxInfo=1/0/N:20,11,17,18,14,15,13,12,19,9,10,16,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:34SO1O1O1NNN2NC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s6s7;s5;s5;s10s12;s9;s9;s4s5s7;s14;s15;s8s17s18;s11;s6;s11;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614780 0.000000 1.629674 2.816235 0.000000 5.162403 4.967365 6.728475 0.000000 5.396584 5.453439 6.699018 2.349954 0.000000 1.885615 2.863063 2.664005 4.675275 4.129915 0.000000 3.085691 3.274368 4.537273 2.347503 2.425244 2.328857 0.000000 6.040183 6.792356 6.713554 6.780587 8.240456 6.883300 6.444123 0.000000 1.859717 2.874761 2.840450 4.926135 5.708021 3.008020 3.348396 4.182254 0.000000 2.886405 3.408462 3.991848 3.560283 2.751131 1.378936 1.347171 7.118211 3.633859 0.000000 6.816544 6.755812 8.166404 2.768278 1.485971 5.614479 3.771387 9.088582 6.995654 4.236133 0.000000 5.278575 5.535441 6.327581 3.599563 1.375658 3.671056 2.793394 8.778361 5.876460 2.404990 2.496218 0.000000 4.211070 4.684370 5.072065 4.119205 2.410501 2.445113 2.455016 8.318394 5.025664 1.447563 3.776411 1.383958 0.000000 2.793327 4.044779 3.039242 6.135204 6.812594 3.833684 4.560575 3.727387 1.407599 4.648214 8.101959 6.862705 5.923583 0.000000 2.833738 3.260473 4.133365 4.024100 5.328202 3.742034 3.109766 3.727957 1.407547 3.889574 6.429863 5.822641 5.273724 2.479287 0.000000 4.453021 4.435640 5.923930 1.264518 1.462333 3.621110 1.387213 7.009554 4.531069 2.385355 2.521472 2.469910 2.857055 5.725678 3.971895 0.000000 4.106198 5.200067 4.431735 6.547603 7.497764 5.053165 5.378806 2.446196 2.412806 5.669610 8.653388 7.702338 6.913730 1.404728 2.847426 6.350887 0.000000 4.130062 4.615503 5.236098 4.638661 6.186707 4.982169 4.223857 2.444637 2.407819 5.067755 7.120314 6.796270 6.367600 2.840396 1.403322 4.837088 2.467064 0.000000 4.651741 5.448822 5.375594 5.908600 7.232866 5.547260 5.252887 1.388664 2.793594 5.861344 8.220068 7.685765 7.122646 2.459999 2.463503 5.981180 1.429492 1.429952 0.000000 7.554392 7.721993 8.868562 3.336617 2.512747 6.336445 4.519652 8.878844 7.416905 5.009457 1.541026 3.360899 4.566943 8.361787 6.787380 3.305298 8.709376 7.219792 8.189427 0.000000 2.440350 3.454334 2.590041 5.611990 4.773583 1.025698 3.278858 7.625247 3.747230 2.119193 6.249541 4.050872 2.687865 4.336250 4.660890 4.490089 5.619837 5.870827 6.294125 6.982810 0.000000 6.956868 6.675707 8.416615 2.399710 2.089414 6.005207 3.935023 9.062339 7.083095 4.658540 1.102483 3.307628 4.460309 8.279235 6.352807 2.589837 8.786818 7.010885 8.225900 2.175572 6.733277 0.000000 7.422171 7.317134 8.684623 3.775939 2.108530 6.084289 4.498153 10.125720 7.807756 4.724289 1.105443 2.615330 3.978978 8.917334 7.350464 3.386266 9.560948 8.126785 9.212665 2.198067 6.586318 1.795865 0.000000 6.290835 6.546361 7.237420 4.454339 2.106917 4.599947 3.886853 9.760386 6.936641 3.424600 2.656196 1.094677 2.168964 7.871736 6.904738 3.440778 8.703069 7.843495 8.703012 3.411399 4.823412 3.607974 2.357348 0.000000 4.595193 5.197051 5.128335 5.209984 3.399663 2.735883 3.444242 8.997708 5.587702 2.234262 4.654468 2.159051 1.090889 6.331894 6.048680 3.947856 7.399656 7.159145 7.782367 5.388461 2.552063 5.414291 4.681089 2.520869 0.000000 2.888714 4.295007 2.520949 6.927376 7.326242 3.864460 5.105995 4.628040 2.175553 4.916200 8.690549 7.181624 6.092523 1.094575 3.460443 6.366470 2.186304 3.934416 3.462150 9.001025 4.110863 8.949689 9.423022 8.140175 6.318717 0.000000 2.963719 2.924503 4.493795 3.181164 4.653010 3.681989 2.520371 4.624403 2.177371 3.544568 5.692434 5.289335 4.896790 3.460966 1.093153 3.227861 3.939790 2.183675 3.462938 6.208992 4.673932 5.499098 6.597958 6.375092 5.776133 4.348397 0.000000 4.960619 6.139499 4.998014 7.581728 8.444221 5.860515 6.379878 2.690025 3.410723 6.562650 9.600455 8.573574 7.738671 2.168046 3.943386 7.358288 1.095978 3.461380 2.191810 9.575920 6.305667 9.785528 10.497227 9.537074 8.133614 2.520562 5.035755 0.000000 4.994669 5.248696 6.225184 4.424165 6.275702 5.745778 4.580581 2.688827 3.403570 5.614969 7.012046 7.076610 6.848565 3.935992 2.161644 4.903689 3.461604 1.095627 2.192948 7.033785 6.692633 6.776485 8.066773 8.097636 7.733241 5.030011 2.510659 4.370062 0.000000 7.665197 8.025083 8.839281 4.075740 2.799926 6.266758 4.773622 9.079187 7.566089 5.000780 2.201112 3.212239 4.353397 8.390644 7.105538 3.767972 8.763437 7.549244 8.378942 1.105042 6.795773 3.104518 2.567614 3.074188 5.015278 8.936657 6.649420 9.556091 7.484319 0.000000 7.221538 7.437252 8.584801 2.846492 2.779001 6.197933 4.251632 7.918954 6.835548 4.943955 2.181302 3.794535 4.799821 7.737244 6.087169 3.071814 7.947817 6.361928 7.317416 1.102761 6.945451 2.500367 3.106676 4.106706 5.708779 8.462870 5.570375 8.808347 6.100462 1.795701 0.000000 8.598426 8.677006 9.942710 4.090605 3.460421 7.411123 5.535168 9.700645 8.441485 6.068542 2.180447 4.307001 5.582947 9.401756 7.731586 4.251312 9.694936 8.094823 9.092065 1.104921 8.054358 2.520683 2.533099 4.197427 6.370703 10.071842 7.110234 10.561361 7.804400 1.790442 1.788233 0.000000 6.617175 7.492109 7.085282 7.711863 9.051032 7.462188 7.244588 1.016076 4.787719 7.803633 9.930534 9.502148 8.973582 4.058030 4.558884 7.870325 2.661861 3.371897 2.101482 9.667445 8.118361 9.964116 10.952533 10.462649 9.575863 4.792633 5.521883 2.472101 3.702556 9.790441 8.716781 10.501387 0.000000 6.622735 7.211305 7.458188 6.658900 8.317802 7.423796 6.677673 1.016160 4.781416 7.501031 9.026319 8.996741 8.679237 4.553955 4.050976 7.065611 3.371505 2.655164 2.099162 8.755333 8.238330 8.911006 10.098021 9.967243 9.441661 5.521548 4.780242 3.703467 2.465231 9.045430 7.740731 9.493711 1.743244 0.000000 0.4324735 0.1984060 0.1527211 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59114 LenC2= 10006 LenP2D= 31398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.19D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1306.23278270567 -1305.38001114386 0.852771561810 -1306.35415358158 -0.974142437724 -1306.70231541102 -0.348161829433 -1306.89127078141 -0.188955370393 -1306.94901512740 -0.057744345995 -1306.95462878319 -0.005613655790 -1306.95765440615 -0.003025622952 -1306.95776427145 -0.000109865308 -1306.95780442345 -0.000040151998 -1306.95781656946 -0.000012146005 -1306.95766168895 0.000154880503 -1306.95766186894 -0.000000179987 -1306.95766224677 -0.000000377830 -1306.95766250224 -0.000000255468 -1306.95766255881 -0.000000056576 -1306.95766256085 -0.000000002041 -1306.95766256099 -0.000000000140 -1306.95766256104 -0.000000000041 -1306.95766256105 -0.000000000015 -1306.95766256 20 1.303947682598e+03 -6.498729887191e+03 2.172464066947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13250415e-01 2.32584575e+00 3.40433530e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 7 7 7 7 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 0.001996112 0.103644394 0.042323783 -0.067017285 -0.003459374 -0.155118633 0.089603718 -0.144189669 0.062227336 -0.019606286 0.022228367 -0.036378393 -0.007831543 -0.011069749 0.015592992 -0.046014540 0.002278466 0.037576966 -0.000365690 0.010344981 -0.014722476 -0.010038332 -0.014480227 -0.001582381 0.008632755 0.014431386 0.002820461 0.021703829 -0.028839159 0.053428595 -0.007480137 0.004455934 -0.004611853 -0.034313844 0.018626586 0.000351825 0.038543334 -0.017274247 -0.012478190 0.012591590 -0.000192873 0.013526671 -0.005720468 0.015923012 -0.010869741 0.015666324 -0.007612476 0.000155384 0.005114354 -0.014688205 0.011225540 -0.013516791 0.001157111 -0.012121036 0.024575431 0.036297746 0.004841808 -0.001360969 0.009746088 0.001543833 -0.001017189 0.002143331 -0.005408593 0.002268298 -0.002700089 -0.005265539 -0.002626830 -0.003707268 0.004447006 -0.006908214 0.002433700 0.003239936 0.000714691 -0.002198372 0.005981106 0.000207621 -0.007405829 0.000624068 -0.005656659 -0.004327535 -0.003960220 0.004856946 0.000856265 0.003484765 -0.000382311 0.004951396 -0.002835502 0.001471725 0.001257710 0.006747285 0.003004704 0.001130643 -0.004560402 -0.005500246 0.004291649 -0.000783650 0.003361374 0.002092393 0.001635841 0.001044528 0.003853912 -0.001078592 0.155118633 0.030191069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1307.04721686828 -1307.04724650920 -0.000029640920 -1307.04722467800 0.000021831197 -1307.04724851578 -0.000023837778 -1307.04724939728 -0.000000881502 -1307.04724952239 -0.000000125114 -1307.04724954645 -0.000000024054 -1307.04724954790 -0.000000001450 -1307.04724954793 -0.000000000032 -1307.04724954795 -0.000000000018 -1307.04724955 10 1.301762374845e+03 -6.420840212018e+03 2.135389189778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.305656 -18.764230 -18.759617 -18.727938 -14.065898 -14.043262 -14.027946 -13.993368 -10.020150 -10.006219 -9.977889 -9.972518 -9.949285 -9.946659 -9.928650 -9.928314 -9.921352 -9.918828 -9.914957 -9.898384 -7.895545 -5.915169 -5.914249 -5.912699 -0.977441 -0.960901 -0.896898 -0.879428 -0.876631 -0.861393 -0.811187 -0.787519 -0.734509 -0.703163 -0.694360 -0.689607 -0.637838 -0.609123 -0.607003 -0.576469 -0.573776 -0.552540 -0.510926 -0.501544 -0.492061 -0.490286 -0.471073 -0.464183 -0.439999 -0.422290 -0.414359 -0.408656 -0.407825 -0.405021 -0.397228 -0.391326 -0.385477 -0.370522 -0.362660 -0.358767 -0.352151 -0.339929 -0.331314 -0.320471 -0.318631 -0.305628 -0.297717 -0.262307 -0.247175 -0.243514 -0.238151 -0.234620 -0.224226 -0.218165 -0.210683 -0.205602 -0.194215 -0.095289 -0.074976 -0.061170 -0.048576 -0.034684 -0.012927 0.013128 0.028140 0.047299 0.062787 0.070807 0.075389 0.088340 0.091169 0.091907 0.095582 0.099102 0.105698 0.124328 0.126188 0.146774 0.150151 0.153203 0.162753 0.167267 0.170892 0.186609 0.189639 0.195254 0.206578 0.211433 0.225883 0.232418 0.234788 0.250753 0.258337 0.264154 0.268777 0.276407 0.280772 0.290293 0.298584 0.306353 0.314528 0.319782 0.322741 0.331092 0.336188 0.340951 0.346232 0.352539 0.360610 0.369491 0.372082 0.378134 0.384806 0.386516 0.392562 0.396656 0.405185 0.415440 0.423378 0.425553 0.435544 0.444481 0.449368 0.455314 0.465082 0.476552 0.488393 0.505356 0.508347 0.523408 0.524841 0.544032 0.560263 0.564456 0.581421 0.599958 0.608193 0.614035 0.621775 0.641199 0.642868 0.652110 0.660617 0.666239 0.677646 0.711119 0.729297 0.750849 0.768083 0.781375 0.789650 0.800447 0.804183 0.816203 0.844035 0.854353 0.872525 0.876163 0.885659 0.891167 0.903198 0.919093 0.925013 0.935010 0.941466 0.953399 0.977964 1.002441 1.006611 1.025859 1.049202 1.050121 1.076751 1.086174 1.090611 1.107828 1.116909 1.128699 1.141703 1.200736 1.222576 1.251166 1.314274 1.332461 1.359830 1.393165 1.432972 1.449832 1.467312 1.503865 1.606801 1.708615 5.069953 5.100183 5.149512 7.394356 22.264410 22.310531 22.424891 22.504640 22.508662 22.524772 22.564118 22.614810 22.616991 22.670349 22.695818 22.765597 31.462821 31.473725 31.484823 31.567383 41.435544 41.461424 41.568795 191.633817 121.098505 29.118245 29.118755 29.117569 22.045324 22.044940 22.046805 22.044346 15.958898 15.957533 15.955998 15.958045 15.958762 15.953294 15.954876 15.954229 15.954407 15.955152 15.954881 15.957137 18.409004 17.471780 17.477322 17.477573 2.546414 2.222640 2.216209 2.760989 2.133668 1.853574 2.085247 1.620851 1.707648 1.969156 1.620650 1.640978 2.204379 1.741158 1.749241 1.422455 1.552875 1.798098 1.552776 1.475238 1.394248 1.410878 1.400651 1.743137 2.162149 1.242214 1.686065 1.277609 1.352607 1.363361 1.436003 1.421635 1.991936 1.437933 1.627604 1.117669 2.069634 1.416556 1.429628 1.333736 1.243964 1.383807 1.311606 2.145997 1.998005 1.700506 1.897443 2.284059 1.892005 2.037194 2.343879 1.944165 1.565682 2.984150 1.899549 2.508040 1.413787 1.981822 2.426618 2.743616 2.744611 1.435539 1.530366 2.181906 1.402324 1.211785 1.204231 1.114218 1.818076 1.761369 1.381402 1.378278 1.587887 1.085955 1.281897 1.270600 1.194519 1.594850 1.629430 1.567337 1.442263 1.681772 1.108561 1.000782 1.219270 1.276128 1.669932 1.312882 1.579739 1.520545 1.374519 1.500778 1.882120 1.374926 1.338939 1.911946 1.439410 2.007396 1.662676 1.565648 2.066561 1.805358 2.131778 1.926997 1.814241 1.764290 1.931639 1.728150 1.752549 2.442015 2.336794 2.109057 1.912279 2.186187 2.349513 2.341179 2.156933 2.074262 1.840346 2.010820 2.275424 1.897350 2.089524 2.168868 1.894009 2.823963 2.067234 3.040934 2.702019 2.440401 2.220545 2.452252 2.935433 2.712363 2.248638 2.113521 2.413836 2.419969 2.282382 2.293525 2.323272 2.504294 2.501203 2.605588 2.600341 2.722748 2.712153 2.727973 2.592596 2.661639 2.806361 2.839308 2.893854 2.841981 2.734083 3.085241 2.688609 2.861300 2.850144 2.827857 2.776079 2.915586 2.824533 2.810138 3.033410 3.060541 3.024864 2.948891 2.536652 2.635008 2.789979 2.683775 2.738953 2.812050 2.797360 2.598853 2.711180 2.996477 3.627365 2.947239 3.222909 3.398380 4.636075 3.688970 3.308515 4.214222 4.581372 5.162266 13.862637 13.830237 13.866583 29.745131 57.409534 57.403358 57.398878 57.402845 57.405646 57.409170 57.406483 57.380329 57.392961 57.391786 57.397684 57.383627 80.074434 80.070947 80.070056 80.072238 105.855233 105.852378 105.844453 495.409524 1.301762374845D+03 PT3808.200S 2017-04-14T05:22:49.000+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 S O O O N N N N 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 1.144514 -0.492505 -0.557010 -0.218714 -0.154344 -0.758512 0.032249 -0.699378 -0.140791 0.295977 -0.352346 -0.062042 -0.363630 -0.237329 -0.195620 0.000189 -0.402950 -0.412123 0.539396 -0.672363 0.355992 0.269248 0.212539 0.257760 0.240937 0.273990 0.305629 0.233825 0.238387 0.215834 0.259521 0.226443 0.307345 0.309886 0.00000 -14.04326 -14.02795 -13.99337 -10.02015 -10.00622 -9.97789 -9.97252 -9.94929 -9.94666 -9.92865 -9.92831 -9.92135 -9.91883 -9.91496 -9.89838 -7.89554 -5.91517 -5.91425 -5.91270 -0.97744 -0.96090 -0.89690 -0.87943 -0.87663 -0.86139 -0.81119 -0.78752 -0.73451 -0.70316 -0.69436 -0.68961 -0.63784 -0.60912 -0.60700 -0.57647 -0.57378 -0.55254 -0.51093 -0.50154 -0.49206 -0.49029 -0.47107 -0.46418 -0.44000 -0.42229 -0.41436 -0.40866 -0.40783 -0.40502 -0.39723 -0.39133 -0.38548 -0.37052 -0.36266 -0.35877 -0.35215 -0.33993 -0.33131 -0.32047 -0.31863 -0.30563 -0.29772 -0.26231 -0.24718 -0.24351 -0.23815 -0.23462 -0.22423 -0.21817 -0.21068 -0.20560 -0.19421 -0.09529 -0.07498 -0.06117 -0.04858 -0.03468 -0.01293 0.01313 0.02814 0.04730 0.06279 0.07081 0.07539 0.08834 0.09117 0.09191 0.09558 0.09910 0.10570 0.12433 0.12619 0.14677 0.15015 0.15320 0.16275 0.16727 0.17089 0.18661 0.18964 0.19525 0.20658 0.21143 0.22588 0.23242 0.23479 0.25075 0.25834 0.26415 0.26878 0.27641 0.28077 0.29029 0.29858 0.30635 0.31453 0.31978 0.32274 0.33109 0.33619 0.34095 0.34623 0.35254 0.36061 0.36949 0.37208 0.37813 0.38481 0.38652 0.39256 0.39666 0.40518 0.41544 0.42338 0.42555 0.43554 0.44448 0.44937 0.45531 0.46508 0.47655 0.48839 0.50536 0.50835 0.52341 0.52484 0.54403 0.56026 0.56446 0.58142 0.59996 0.60819 0.61403 0.62178 0.64120 0.64287 0.65211 0.66062 0.66624 0.67765 0.71112 0.72930 0.75085 0.76808 0.78137 0.78965 0.80045 0.80418 0.81620 0.84403 0.85435 0.87253 0.87616 0.88566 0.89117 0.90320 0.91909 0.92501 0.93501 0.94147 0.95340 0.97796 1.00244 1.00661 1.02586 1.04920 1.05012 1.07675 1.08617 1.09061 1.10783 1.11691 1.12870 1.14170 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74105 1.22735 0.97809 1.00472 1.14866 0.58003 1.79560 1.79847 1.79586 0.20991 0.20853 0.20850 0.67508 0.72243 0.69278 0.45458 0.45610 0.31165 1.13288 0.85885 0.98412 1.01723 1.17020 1.22688 0.85949 0.45603 0.47817 0.29588 1.13285 0.85891 0.97831 1.01253 1.10578 1.06662 1.09502 0.44310 0.41795 0.44341 1.13251 0.85920 0.97177 0.85697 1.27551 1.05565 1.05009 0.43742 0.30789 0.31934 1.15926 0.83098 0.83411 0.69966 0.98957 1.03765 1.03847 0.14203 0.22547 0.21098 1.15938 0.83086 0.82255 0.85197 0.96220 1.05890 1.01276 0.25878 0.32927 0.36600 1.15961 0.83041 0.87332 0.73955 1.08179 0.91249 0.97797 0.29891 0.05098 0.16453 1.15903 0.83141 0.81196 0.75839 1.05863 0.99076 1.10647 0.33224 0.24158 0.39733 1.17438 0.81396 0.74633 0.57724 0.87634 0.79555 0.92207 0.11878 -0.03247 0.11269 1.17445 0.81421 0.78356 0.24739 0.86868 0.82432 0.84859 -0.00506 0.04559 0.07779 1.17433 0.81427 0.73811 0.62543 0.81811 0.85327 0.96105 0.09956 0.06710 0.17747 1.17443 0.81420 0.77256 0.42262 0.95914 0.81671 0.80515 0.11860 0.08610 0.10585 1.17423 0.81425 0.74175 0.51519 0.87286 0.89691 0.89407 0.02295 0.20533 0.21216 1.17440 0.81406 0.75628 0.53981 0.84665 0.92854 0.83558 0.06284 0.10246 0.16923 1.17442 0.81399 0.76356 0.53330 0.89879 0.87543 0.82974 0.13066 -0.06823 0.17032 1.17449 0.81434 0.79050 0.21794 0.82569 0.84844 0.82268 0.23271 0.09330 0.12477 1.17431 0.81418 0.74477 0.53865 0.88925 0.88498 0.86106 0.21102 0.09045 0.18536 1.17431 0.81416 0.74567 0.54904 0.86263 0.91471 0.85802 0.11082 0.20570 0.18496 1.17447 0.81411 0.77382 0.30591 0.85447 0.83938 0.85326 -0.04595 -0.06312 -0.02345 1.17424 0.81440 0.72686 0.67767 0.93858 0.86953 0.90308 0.23880 0.12879 0.18989 0.48170 0.17307 0.50707 0.22939 0.51516 0.28005 0.51365 0.23494 0.51024 0.25055 0.50675 0.20589 0.50073 0.18404 0.51359 0.25667 0.51276 0.24853 0.51060 0.27621 0.50716 0.23140 0.50858 0.26928 0.49428 0.19269 0.49367 0.18956 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 S O O O N N N N 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 0.990588 -0.479732 -0.554482 -0.266338 -0.168192 -0.652686 -0.089575 -0.687795 -0.104863 0.320501 -0.328708 -0.075367 -0.349707 -0.229858 -0.121962 0.055151 -0.394026 -0.420034 0.517107 -0.661837 0.345236 0.263544 0.204796 0.251408 0.239213 0.287361 0.315236 0.229744 0.238712 0.213184 0.261440 0.222146 0.313026 0.316771 0.00000 -6.18171436e-01 2.09509698e+00 2.10699626e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5712 5.3252 5.3554 7.7141 -82.2409 -123.4236 -127.2241 26.8175 -5.9246 -7.7722 28.7220 -12.4607 -16.2612 26.8175 -5.9246 -7.7722 -51.9015 126.2650 -19.2540 9.4388 121.6022 40.2659 -15.2625 4.6434 1.6895 3.0893 -5082.5040 -2432.7055 -696.2483 463.1099 222.2903 499.2886 40.4231 107.3727 83.3048 -1192.0970 -1112.6584 -527.9797 63.3310 -27.6990 91.7228 0 -1307.0472495 7.246E-9 3.758E-5 21.3540757,-9.264247,-12.0898288,19.9381686,-4.4047817,-5.7784364 C01 [X(C12H14N4O3S1)] -0.6181714 2.095097 2.1069963 @ 0.000145180 0.000032978 0.000050220 -0.000021846 -0.000016780 -0.000084164 -0.000052671 0.000067287 -0.000072515 0.000001325 -0.000004551 0.000000018 -0.000047132 0.000032662 0.000018499 -0.000078171 -0.000040693 0.000101270 0.000019480 -0.000022248 0.000107744 0.000024769 0.000048449 0.000010320 -0.000012882 -0.000117058 0.000003932 0.000001106 -0.000049619 -0.000133801 0.000055805 -0.000027397 0.000021723 0.000018544 -0.000006873 -0.000009618 -0.000050064 0.000033992 0.000000421 0.000017337 0.000023119 -0.000008982 0.000031091 0.000010190 0.000021687 0.000008295 0.000039651 -0.000054614 0.000015826 0.000033446 0.000005920 -0.000010507 0.000044276 -0.000009086 0.000004114 -0.000043099 -0.000002785 -0.000017387 -0.000014768 -0.000018257 0.000000922 0.000026063 0.000010371 -0.000008314 0.000007574 -0.000012461 -0.000018294 0.000003514 -0.000006360 -0.000010709 -0.000004715 0.000000249 0.000011293 -0.000016668 -0.000003330 0.000005976 -0.000005901 0.000008361 -0.000020012 0.000003063 -0.000018848 -0.000005259 -0.000021984 0.000014963 -0.000003739 0.000001834 0.000002535 0.000000408 -0.000003909 0.000022893 0.000014463 0.000010018 0.000003510 -0.000001809 0.000006991 0.000004326 -0.000003664 -0.000018144 0.000017686 -0.000013475 -0.000010700 0.000008174 280.2183999999998 AuxInfo=1/0/N:20,11,17,18,14,15,13,12,19,9,10,16,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:34SO1O1O1NNN2NC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s6s7;s5;s5;s10s12;s9;s9;s4s5s7;s14;s15;s8s17s18;s11;s6;s11;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000005322 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H14N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2183999999998 0 1 AuxInfo=1/0/N:20,11,17,18,14,15,13,12,19,9,10,16,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:34SO1O1O1NNN2NC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s6s7;s5;s5;s10s12;s9;s9;s4s5s7;s14;s15;s8s17s18;s11;s6;s11;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16857.inp" -scrdir="/scratch/" chk=000005322-Freq.chk nprocshared=12 mem=21GB #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 000005322 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 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 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| 0.000225 0.000068 0.113876 0.029567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.866776e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.6414643351 236 548 236 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.2183999999998 AuxInfo=1/0/N:20,11,17,18,14,15,13,12,19,9,10,16,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:34SO1O1O1NNN2NC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s6s7;s5;s5;s10s12;s9;s9;s4s5s7;s14;s15;s8s17s18;s11;s6;s11;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614780 0.000000 1.629674 2.816235 0.000000 5.162403 4.967364 6.728475 0.000000 5.396584 5.453439 6.699018 2.349954 0.000000 1.885614 2.863063 2.664005 4.675275 4.129915 0.000000 3.085691 3.274368 4.537273 2.347503 2.425244 2.328857 0.000000 6.040182 6.792356 6.713553 6.780587 8.240456 6.883300 6.444123 0.000000 1.859717 2.874762 2.840450 4.926135 5.708022 3.008020 3.348397 4.182253 0.000000 2.886405 3.408462 3.991847 3.560283 2.751132 1.378936 1.347171 7.118211 3.633859 0.000000 6.816544 6.755812 8.166404 2.768277 1.485971 5.614479 3.771386 9.088582 6.995655 4.236133 0.000000 5.278575 5.535441 6.327581 3.599563 1.375658 3.671056 2.793394 8.778361 5.876460 2.404991 2.496218 0.000000 4.211070 4.684370 5.072065 4.119205 2.410501 2.445113 2.455016 8.318393 5.025665 1.447563 3.776411 1.383958 0.000000 2.793327 4.044779 3.039242 6.135204 6.812594 3.833684 4.560576 3.727387 1.407599 4.648214 8.101959 6.862705 5.923582 0.000000 2.833738 3.260473 4.133364 4.024101 5.328203 3.742034 3.109767 3.727956 1.407546 3.889574 6.429863 5.822642 5.273724 2.479287 0.000000 4.453021 4.435640 5.923929 1.264519 1.462333 3.621109 1.387213 7.009554 4.531069 2.385355 2.521472 2.469909 2.857054 5.725678 3.971895 0.000000 4.106198 5.200067 4.431735 6.547603 7.497764 5.053166 5.378806 2.446196 2.412805 5.669610 8.653388 7.702339 6.913731 1.404729 2.847426 6.350887 0.000000 4.130061 4.615503 5.236098 4.638661 6.186707 4.982168 4.223857 2.444637 2.407819 5.067754 7.120314 6.796270 6.367600 2.840396 1.403322 4.837087 2.467064 0.000000 4.651740 5.448822 5.375594 5.908600 7.232867 5.547260 5.252887 1.388664 2.793594 5.861344 8.220068 7.685766 7.122646 2.459999 2.463502 5.981180 1.429491 1.429952 0.000000 7.554391 7.721993 8.868562 3.336617 2.512746 6.336444 4.519652 8.878844 7.416905 5.009457 1.541026 3.360898 4.566943 8.361787 6.787380 3.305298 8.709376 7.219792 8.189426 0.000000 2.440350 3.454333 2.590041 5.611990 4.773583 1.025698 3.278857 7.625246 3.747230 2.119193 6.249541 4.050872 2.687865 4.336250 4.660889 4.490088 5.619836 5.870827 6.294124 6.982810 0.000000 6.956868 6.675707 8.416615 2.399710 2.089414 6.005207 3.935023 9.062338 7.083096 4.658540 1.102484 3.307628 4.460309 8.279235 6.352808 2.589837 8.786818 7.010884 8.225900 2.175573 6.733277 0.000000 7.422170 7.317133 8.684622 3.775938 2.108529 6.084288 4.498152 10.125719 7.807756 4.724289 1.105443 2.615329 3.978977 8.917333 7.350463 3.386265 9.560947 8.126785 9.212665 2.198067 6.586318 1.795865 0.000000 6.290835 6.546361 7.237420 4.454339 2.106917 4.599947 3.886852 9.760386 6.936641 3.424601 2.656196 1.094676 2.168964 7.871736 6.904738 3.440778 8.703069 7.843495 8.703013 3.411399 4.823412 3.607974 2.357348 0.000000 4.595193 5.197051 5.128334 5.209983 3.399663 2.735883 3.444241 8.997707 5.587703 2.234262 4.654468 2.159051 1.090889 6.331894 6.048680 3.947855 7.399656 7.159144 7.782366 5.388460 2.552063 5.414291 4.681089 2.520869 0.000000 2.888714 4.295007 2.520949 6.927376 7.326242 3.864460 5.105996 4.628039 2.175553 4.916200 8.690549 7.181625 6.092523 1.094575 3.460442 6.366469 2.186304 3.934416 3.462150 9.001025 4.110863 8.949689 9.423022 8.140176 6.318717 0.000000 2.963720 2.924503 4.493795 3.181164 4.653010 3.681989 2.520372 4.624403 2.177371 3.544568 5.692434 5.289335 4.896790 3.460966 1.093153 3.227861 3.939790 2.183674 3.462937 6.208992 4.673932 5.499098 6.597957 6.375092 5.776133 4.348397 0.000000 4.960619 6.139499 4.998013 7.581728 8.444221 5.860515 6.379878 2.690024 3.410723 6.562649 9.600455 8.573574 7.738671 2.168046 3.943385 7.358288 1.095978 3.461380 2.191810 9.575919 6.305666 9.785528 10.497226 9.537074 8.133613 2.520561 5.035754 0.000000 4.994670 5.248697 6.225184 4.424165 6.275702 5.745778 4.580582 2.688826 3.403570 5.614969 7.012046 7.076610 6.848565 3.935992 2.161645 4.903690 3.461604 1.095628 2.192947 7.033785 6.692633 6.776485 8.066773 8.097636 7.733241 5.030011 2.510659 4.370061 0.000000 7.665197 8.025083 8.839281 4.075740 2.799926 6.266758 4.773621 9.079187 7.566089 5.000780 2.201113 3.212239 4.353397 8.390644 7.105538 3.767972 8.763436 7.549243 8.378942 1.105043 6.795773 3.104519 2.567615 3.074188 5.015278 8.936656 6.649420 9.556090 7.484319 0.000000 7.221537 7.437252 8.584800 2.846492 2.779000 6.197933 4.251632 7.918954 6.835548 4.943955 2.181301 3.794535 4.799821 7.737244 6.087170 3.071814 7.947817 6.361928 7.317417 1.102760 6.945450 2.500367 3.106675 4.106706 5.708778 8.462869 5.570375 8.808347 6.100462 1.795701 0.000000 8.598426 8.677006 9.942710 4.090605 3.460421 7.411124 5.535168 9.700644 8.441485 6.068543 2.180448 4.307001 5.582948 9.401756 7.731587 4.251313 9.694936 8.094823 9.092066 1.104922 8.054358 2.520684 2.533100 4.197427 6.370703 10.071842 7.110235 10.561360 7.804400 1.790443 1.788233 0.000000 6.617174 7.492109 7.085282 7.711863 9.051032 7.462188 7.244588 1.016077 4.787718 7.803632 9.930533 9.502148 8.973582 4.058029 4.558883 7.870325 2.661860 3.371896 2.101481 9.667444 8.118360 9.964116 10.952532 10.462649 9.575862 4.792633 5.521882 2.472101 3.702556 9.790440 8.716780 10.501387 0.000000 6.622734 7.211305 7.458187 6.658900 8.317801 7.423796 6.677673 1.016160 4.781415 7.501030 9.026319 8.996741 8.679237 4.553955 4.050975 7.065611 3.371505 2.655163 2.099162 8.755333 8.238329 8.911005 10.098020 9.967243 9.441661 5.521547 4.780242 3.703466 2.465230 9.045429 7.740731 9.493710 1.743244 0.000000 C12H14N4O3S 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 0 280.2183999999998 AuxInfo=1/0/N:20,11,17,18,14,15,13,12,19,9,10,16,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:34SO1O1O1NNN2NC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s6s7;s5;s5;s10s12;s9;s9;s4s5s7;s14;s15;s8s17s18;s11;s6;s11;s11;s12;s13;s14;s15;s17;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4324735 0.1984060 0.1527211 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= 11628 NPrTT= 59114 LenC2= 10006 LenP2D= 31398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.19D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1306.29528385225 -1305.26769993355 1.027583918700 -1306.28234800070 -1.014648067158 -1304.13372858766 2.148619413047 -1306.89298258543 -2.759253997775 -1306.88961219964 0.003370385793 -1307.03325559996 -0.143643400320 -1307.04309867706 -0.009843077097 -1307.04596417014 -0.002865493084 -1307.04719871673 -0.001234546587 -1307.04728776454 -0.000089047815 -1307.04729955875 -0.000011794212 -1307.04730262815 -0.000003069394 -1307.04722483837 0.000077789780 -1307.04722250031 0.000002338062 -1307.04722562401 -0.000003123708 -1307.04722551588 0.000000108135 -1307.04722585537 -0.000000339494 -1307.04722588733 -0.000000031960 -1307.04722588932 -0.000000001988 -1307.04722588957 -0.000000000246 -1307.04722588955 0.000000000015 -1307.04722588958 -0.000000000032 -1307.04722589 23 1.301762607257e+03 -6.420840637318e+03 2.135389339836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397908811. IVT= 190342 IEndB= 190342 NGot= 2818572288 MDV= 2427319386 LenX= 2427319386 LenY= 2427263249 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728690. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.17D+02 1.12D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.98D+02 3.01D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.48D+00 1.29D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.36D-03 3.65D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.73D-07 5.22D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.68D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.93D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.343 -6.876 227.853 15.984 19.104 138.193 418.403 5.965 499.758 64.929 85.768 331.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2322.800S 2017-04-14T05:26:08.000+02:00 -88.30565 -18.76423 -18.75962 -18.72794 -14.06588 -14.04327 -14.02794 -13.99336 -10.02015 -10.00622 -9.97788 -9.97251 -9.94928 -9.94665 -9.92865 -9.92832 -9.92135 -9.91883 -9.91496 -9.89838 -7.89555 -5.91517 -5.91425 -5.91270 -0.97744 -0.96090 -0.89690 -0.87943 -0.87663 -0.86139 -0.81119 -0.78752 -0.73451 -0.70316 -0.69436 -0.68961 -0.63784 -0.60912 -0.60700 -0.57647 -0.57377 -0.55254 -0.51093 -0.50154 -0.49206 -0.49029 -0.47107 -0.46419 -0.44000 -0.42229 -0.41436 -0.40865 -0.40782 -0.40502 -0.39723 -0.39132 -0.38548 -0.37052 -0.36266 -0.35877 -0.35215 -0.33992 -0.33132 -0.32047 -0.31863 -0.30562 -0.29771 -0.26231 -0.24718 -0.24351 -0.23815 -0.23462 -0.22423 -0.21817 -0.21068 -0.20560 -0.19421 -0.09529 -0.07498 -0.06116 -0.04857 -0.03469 -0.01292 0.01313 0.02813 0.04729 0.06279 0.07080 0.07540 0.08834 0.09117 0.09192 0.09559 0.09910 0.10569 0.12435 0.12618 0.14680 0.15015 0.15321 0.16275 0.16727 0.17090 0.18661 0.18964 0.19525 0.20659 0.21146 0.22589 0.23246 0.23480 0.25078 0.25834 0.26414 0.26878 0.27642 0.28079 0.29030 0.29858 0.30640 0.31456 0.31980 0.32274 0.33111 0.33615 0.34092 0.34625 0.35258 0.36065 0.36951 0.37210 0.37817 0.38480 0.38650 0.39254 0.39669 0.40514 0.41545 0.42337 0.42556 0.43557 0.44447 0.44935 0.45535 0.46510 0.47656 0.48842 0.50537 0.50836 0.52340 0.52487 0.54405 0.56029 0.56446 0.58146 0.59996 0.60822 0.61404 0.62181 0.64119 0.64285 0.65214 0.66063 0.66627 0.67761 0.71112 0.72929 0.75084 0.76806 0.78138 0.78966 0.80046 0.80419 0.81618 0.84408 0.85434 0.87252 0.87617 0.88568 0.89118 0.90324 0.91910 0.92503 0.93503 0.94146 0.95343 0.97796 1.00248 1.00664 1.02586 1.04919 1.05012 1.07676 1.08617 1.09061 1.10783 1.11691 1.12869 1.14168 1.20072 1.22256 1.25115 1.31427 1.33246 1.35983 1.39320 1.43297 1.44992 1.46734 1.50386 1.60679 1.70861 5.06994 5.10018 5.14951 7.39435 22.26441 22.31053 22.42489 22.50465 22.50867 22.52478 22.56412 22.61482 22.61700 22.67035 22.69582 22.76560 31.46284 31.47373 31.48481 31.56738 41.43554 41.46142 41.56880 191.63382 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 S O O O N N N N 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 0.990551 -0.479762 -0.554470 -0.266379 -0.168215 -0.652667 -0.089734 -0.687797 -0.104776 0.320588 -0.328676 -0.075258 -0.349743 -0.229893 -0.121824 0.055156 -0.393895 -0.420301 0.517171 -0.661812 0.345237 0.263528 0.204784 0.251446 0.239223 0.287399 0.315114 0.229728 0.238757 0.213168 0.261435 0.222128 0.313020 0.316766 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 S O O O N N N N C C C C C C C C C C C C 0.990551 -0.479762 -0.554470 -0.266379 -0.168215 -0.307431 -0.089734 -0.058011 -0.104776 0.320588 0.139636 0.176188 -0.110520 0.057507 0.193290 0.055156 -0.164166 -0.181543 0.517171 0.034920 0.00000 8.23340191e-01 1.75072705e+00 -2.33809277e+00 2.51343039e+02 -6.87588990e+00 2.27853110e+02 1.59842414e+01 1.91039299e+01 1.38193083e+02 -11.9747 -4.4684 -0.0011 -0.0010 -0.0009 3.6207 15.2552 30.4497 50.3035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5338 30.1258 50.2930 53.9967 58.0250 79.2075 96.1078 134.1044 157.3487 167.5980 203.9956 211.6880 224.3024 235.3489 250.7578 291.5581 324.4916 340.4627 373.9506 400.1154 410.6435 414.5161 416.5078 419.5921 435.2953 453.6463 458.3758 506.8291 520.6965 531.3105 567.7354 598.7042 622.0008 655.0248 686.2444 711.9377 718.7871 746.7915 761.1416 768.0099 790.1754 801.2662 810.1822 816.9236 832.8579 934.1515 940.0935 949.2194 956.1443 959.5244 965.1216 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