Gaussian 09 GINC-KIMIK2064 CBGUSER 000130096 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.15339999999986 0 1 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3098.inp" -scrdir="/scratch/" chk=000130096.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 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 1 1 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 1.0078250 1.0078250 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 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 1 1 2 3 4 4 4 6 6 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 9 34 5 19 5 8 10 7 17 9 20 21 12 22 11 23 24 13 25 26 14 15 16 27 28 17 29 18 30 31 32 33 19 19 35 1.4269 0.9724 1.2368 1.2832 1.3193 1.4723 1.4581 1.0866 1.3856 1.5336 1.1002 1.1002 1.5129 1.0966 1.5277 1.0995 1.0986 1.5291 1.0976 1.0973 1.3842 1.3842 1.5203 1.0963 1.0962 1.3948 1.0869 1.3949 1.0857 1.0945 1.0947 1.0948 1.3948 1.395 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 2 4 4 4 9 9 20 1 1 1 8 8 12 4 4 4 11 11 23 10 10 10 13 13 25 9 9 14 11 11 11 16 16 27 12 12 17 12 12 18 13 13 13 31 31 32 6 6 14 15 15 19 3 3 17 1 4 4 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 34 8 10 10 4 9 20 21 20 21 21 8 12 22 12 22 22 11 23 24 23 24 24 13 25 26 25 26 26 14 15 15 16 27 28 27 28 28 17 29 29 18 30 30 31 32 33 32 33 33 14 19 19 19 35 35 17 18 18 107.4889 113.6986 112.3107 109.737 111.5178 110.8371 111.6142 111.7241 108.9041 110.2069 103.2893 110.2856 108.214 106.4438 111.4837 110.1256 110.1458 110.3244 112.1191 110.9721 111.0044 106.4702 105.7174 111.1858 109.8591 110.2746 109.3804 108.9761 107.0677 119.2373 119.2237 121.5389 111.5111 109.8767 109.8882 109.0507 109.1767 107.2343 119.2354 120.8943 119.8702 119.2318 121.9146 118.8473 110.2574 111.0153 110.9845 108.075 108.0879 108.3149 118.0292 121.9697 120.0011 119.9963 118.4535 121.5499 120.9535 119.0499 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 7 7 6 6 17 17 13 13 -1 -2 180.009 estimate D2E/DX2|estimate D2E/DX2 180.0108 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 34 34 34 8 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 20 20 20 21 21 21 1 1 8 8 22 22 4 4 4 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 15 15 9 9 14 14 11 11 11 27 27 27 28 28 28 12 12 29 29 12 12 30 30 6 6 14 14 15 15 35 35 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 9 5 5 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 12 22 2 2 9 20 21 9 20 21 11 23 24 11 23 24 1 12 22 1 12 22 1 12 22 14 15 14 15 14 15 13 25 26 13 25 26 13 25 26 16 27 28 16 27 28 16 27 28 17 29 17 29 18 30 18 30 31 32 33 31 32 33 31 32 33 6 19 6 19 19 35 19 35 3 18 3 18 3 17 3 17 57.6069 179.7933 -61.837 84.6349 -150.0015 -144.4814 -22.9021 92.1868 88.7954 -149.6253 -34.5364 83.8979 -40.3761 -158.3424 -148.6001 87.1259 -30.8404 -179.7766 59.9852 -62.5913 57.0657 -63.1725 174.251 -55.5753 -175.8135 61.6101 116.3273 -63.6587 -122.223 57.791 0.3419 -179.6441 179.13 57.9059 -59.8753 -55.9574 -177.1815 65.0373 58.6316 -62.5925 179.6263 178.5503 57.5153 -60.248 -59.9456 179.0194 61.2561 56.7963 -64.2387 177.998 -179.9984 0.1033 -0.0127 -179.911 179.9979 0.9243 0.0123 -179.0614 179.8862 -60.3738 60.1497 -58.5983 61.1418 -178.3347 58.271 178.0111 -61.4654 -179.9527 0.0049 -0.0533 179.9043 -0.004 -179.8259 179.0982 -0.7236 0.0251 179.9589 -179.9307 0.003 179.9315 -0.0035 -0.2522 179.8128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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= 55062 LenC2= 9515 LenP2D= 30645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.33D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00207 0.00288 0.00399 0.00423 0.00484 0.01033 0.01282 0.01376 0.01698 0.02099 0.02155 0.02160 0.02184 0.02207 0.02252 0.02321 0.02452 0.03082 0.03589 0.03704 0.03882 0.04413 0.04784 0.04880 0.04904 0.04958 0.05428 0.05547 0.05591 0.05602 0.06761 0.08092 0.08250 0.08395 0.09760 0.10033 0.10248 0.12063 0.12375 0.13237 0.13502 0.15510 0.15895 0.15969 0.16004 0.16008 0.16019 0.16178 0.18240 0.20350 0.21437 0.21845 0.21989 0.22554 0.22803 0.23172 0.23775 0.24246 0.25140 0.25901 0.26865 0.29154 0.29490 0.29830 0.30398 0.31015 0.31697 0.33462 0.33700 0.33877 0.33921 0.33971 0.34008 0.34082 0.34143 0.34233 0.34271 0.34304 0.34489 0.34919 0.35208 0.35279 0.36057 0.38050 0.41430 0.42315 0.43278 0.43449 0.46385 0.46885 0.47231 0.49397 0.52278 0.53473 0.55286 0.72318 0.87810 1.72733 RFO step: Lambda=-7.33651340D-08. 1 2 3 0.00188920 0.00000184 0.00000000 0.00000125 0.00000008 0.00000008 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 A59 A60 A61 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 2.79657 1.87538 2.42495 2.40895 2.64316 2.78253 2.78759 2.22683 2.53172 2.95757 2.09170 2.09432 2.86146 2.09723 2.92059 2.08796 2.09700 2.92237 2.09538 2.09300 2.61798 2.73696 2.91680 2.09457 2.09618 2.71439 2.07046 2.61300 2.06827 2.08776 2.09003 2.09078 2.86575 2.76081 2.06802 1.91180 2.12431 1.99394 2.15417 2.00619 2.02478 1.86610 1.88583 1.88266 1.89910 1.90263 1.87690 1.85697 1.91867 1.99790 1.90411 1.90792 2.00757 1.84162 1.90307 1.91500 1.91110 1.88073 1.94235 1.92763 1.90474 1.89976 1.91665 1.87136 2.10873 2.09615 2.07823 1.96515 1.90643 1.90941 1.91183 1.91123 1.85662 2.08960 2.11695 2.07657 2.13722 2.06259 2.08325 1.94177 1.93841 1.94033 1.87990 1.88008 1.88061 2.13972 1.99019 2.15323 2.14882 2.11801 2.01629 2.13883 2.18520 1.95915 3.39547 3.31099 1.02118 -3.11381 -1.04979 0.06898 3.05844 -1.76099 0.33953 2.38526 1.54693 -2.63573 -0.59001 2.03626 -0.07684 -2.09286 -1.26042 2.90967 0.89365 3.04114 0.98208 -1.16173 0.94957 -1.10950 3.02988 -1.11212 3.11200 0.96820 2.18948 -0.93894 -2.02334 1.13142 0.11840 -3.01002 -3.06723 1.10381 -0.94924 -0.99465 -3.10679 1.12334 1.06616 -1.04599 -3.09904 -3.12889 1.02627 -0.99950 -1.00049 -3.12852 1.12889 1.04327 -1.08475 -3.11052 -3.13560 -0.00644 -0.00705 3.12212 3.12154 -0.00277 -0.00712 -3.13142 -3.14038 -1.04647 1.04737 -1.01541 1.07850 -3.11084 1.01445 3.10836 -1.08098 -3.13793 0.01506 0.01580 -3.11439 0.01391 -3.14094 3.13801 -0.01683 -0.00015 -3.13954 3.13092 -0.00847 3.13801 -0.00585 0.00896 -3.13491 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00008 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -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 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00009 0.00003 -0.00001 0.00002 -0.00002 0.00009 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 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0.00017 0.00014 0.00016 0.00020 0.00017 0.00019 -0.00025 -0.00018 -0.00008 -0.00001 0.00016 0.00021 -0.00001 0.00004 0.00003 0.00003 0.00004 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00000 -0.00001 -0.00007 -0.00008 0.00021 0.00009 0.00016 0.00004 -0.00032 0.00017 -0.00030 0.00018 0.00023 -0.00027 0.00034 -0.00016 0.00004 0.00002 0.00003 -0.00001 -0.00010 -0.00003 -0.00007 -0.00005 -0.00001 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00004 0.00000 -0.00001 0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00010 0.00005 0.00000 -0.00001 -0.00003 0.00008 -0.00005 0.00006 0.00005 -0.00005 -0.00004 0.00003 -0.00003 0.00004 -0.00004 0.00004 -0.00003 0.00012 -0.00003 -0.00006 0.00009 -0.00022 0.00015 -0.00005 0.00001 0.00002 0.00000 0.00006 -0.00005 -0.00008 0.00004 0.00003 -0.00016 0.00015 0.00000 -0.00006 0.00001 0.00001 -0.00004 0.00005 0.00004 0.00004 -0.00007 0.00003 -0.00006 0.00009 -0.00002 0.00000 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-0.00084 -0.00078 -0.00082 -0.00087 -0.00080 -0.00084 -0.00082 -0.00076 -0.00080 0.00013 -0.00006 0.00001 -0.00019 -0.00012 -0.00001 0.00001 0.00012 -0.00043 -0.00046 -0.00045 -0.00046 -0.00050 -0.00049 -0.00041 -0.00045 -0.00044 -0.00016 -0.00023 0.00003 -0.00004 0.00020 0.00016 0.00009 0.00006 -0.00056 0.00033 -0.00050 0.00040 0.00054 -0.00038 0.00058 -0.00034 2.79656 1.87538 2.42497 2.40894 2.64315 2.78253 2.78751 2.22680 2.53170 2.95761 2.09171 2.09431 2.86144 2.09721 2.92055 2.08798 2.09707 2.92239 2.09538 2.09299 2.61797 2.73699 2.91683 2.09457 2.09617 2.71447 2.07047 2.61298 2.06826 2.08776 2.09003 2.09078 2.86566 2.76087 2.06802 1.91179 2.12423 1.99396 2.15415 2.00619 2.02483 1.86607 1.88577 1.88259 1.89911 1.90272 1.87687 1.85699 1.91871 1.99796 1.90410 1.90784 2.00775 1.84133 1.90322 1.91502 1.91102 1.88073 1.94228 1.92772 1.90476 1.89964 1.91667 1.87145 2.10865 2.09621 2.07826 1.96512 1.90644 1.90939 1.91179 1.91128 1.85666 2.08961 2.11691 2.07660 2.13716 2.06261 2.08329 1.94177 1.93835 1.94038 1.87990 1.88007 1.88062 2.13951 1.99043 2.15320 2.14885 2.11802 2.01625 2.13888 2.18514 1.95917 3.39507 3.31056 1.02182 -3.11311 -1.04916 0.06909 3.05799 -1.76020 0.34026 2.38605 1.54833 -2.63440 -0.58861 2.03880 -0.07424 -2.09017 -1.25846 2.91169 0.89576 3.04049 0.98138 -1.16235 0.94896 -1.11015 3.02931 -1.11281 3.11127 0.96754 2.18971 -0.93859 -2.02311 1.13178 0.11860 -3.00969 -3.06696 1.10423 -0.94899 -0.99462 -3.10662 1.12335 1.06616 -1.04584 -3.09906 -3.12973 1.02549 -1.00032 -1.00136 -3.12933 1.12805 1.04245 -1.08552 -3.11133 -3.13547 -0.00649 -0.00704 3.12193 3.12142 -0.00278 -0.00710 -3.13130 -3.14081 -1.04693 1.04692 -1.01588 1.07800 -3.11133 1.01404 3.10791 -1.08142 -3.13809 0.01484 0.01583 -3.11443 0.01411 -3.14077 3.13811 -0.01677 -0.00071 -3.13921 3.13042 -0.00807 3.13856 -0.00623 0.00954 -3.13525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.007392 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.678796e-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 2 3 4 4 4 6 6 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 9 34 5 19 5 8 10 7 17 9 20 21 12 22 11 23 24 13 25 26 14 15 16 27 28 17 29 18 30 31 32 33 19 19 35 1.4799 0.9924 1.2832 1.2748 1.3987 1.4725 1.4751 1.1784 1.3397 1.5651 1.1069 1.1083 1.5142 1.1098 1.5455 1.1049 1.1097 1.5465 1.1088 1.1076 1.3854 1.4483 1.5435 1.1084 1.1093 1.4364 1.0956 1.3827 1.0945 1.1048 1.106 1.1064 1.5165 1.461 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 8 2 4 4 4 9 9 20 1 1 1 8 8 12 4 4 4 11 11 23 10 10 10 13 13 25 9 9 14 11 11 11 16 16 27 12 12 17 12 12 18 13 13 13 31 31 32 6 6 14 15 15 19 3 3 17 1 4 4 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 34 8 10 10 4 9 20 21 20 21 21 8 12 22 12 22 22 11 23 24 23 24 24 13 25 26 25 26 26 14 15 15 16 27 28 27 28 28 17 29 29 18 30 30 31 32 33 32 33 33 14 19 19 19 35 35 17 18 18 109.538 121.7138 114.2441 123.4249 114.946 116.0114 106.9195 108.0503 107.8683 108.8103 109.0125 107.5384 106.3965 109.9314 114.4715 109.0973 109.3155 115.0254 105.5172 109.0377 109.7212 109.4979 107.7579 111.2885 110.4452 109.1338 108.8483 109.8162 107.2211 120.8213 120.1007 119.0738 112.5949 109.2303 109.4012 109.5396 109.5055 106.3766 119.7252 121.2925 118.9786 122.4535 118.1775 119.3617 111.2554 111.0626 111.1727 107.7101 107.7204 107.751 122.5971 114.0293 123.3707 123.1181 121.3533 115.5246 122.5457 125.2029 112.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 7 6 17 13 -1 194.5463 -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 34 34 34 8 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 20 20 20 21 21 21 1 1 8 8 22 22 4 4 4 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 15 15 9 9 14 14 11 11 11 27 27 27 28 28 28 12 12 29 29 12 12 30 30 6 6 14 14 15 15 35 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 9 5 5 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 12 22 2 2 9 20 21 9 20 21 11 23 24 11 23 24 1 12 22 1 12 22 1 12 22 14 15 14 15 14 15 13 25 26 13 25 26 13 25 26 16 27 28 16 27 28 16 27 28 17 29 17 29 18 30 18 30 31 32 33 31 32 33 31 32 33 6 19 6 19 19 35 19 35 3 18 3 18 3 17 3 58.5096 -178.408 -60.1488 3.9523 175.2359 -100.8974 19.4539 136.6652 88.6323 -151.0163 -33.805 116.6691 -4.4027 -119.9118 -72.2165 166.7117 51.2026 174.2447 56.2689 -66.562 54.4063 -63.5696 173.5995 -63.7195 178.3046 55.4737 125.448 -53.7975 -115.929 64.8255 6.7837 -172.4617 -175.7394 63.2436 -54.3875 -56.9892 -178.0062 64.3627 61.0864 -59.9306 -177.5617 -179.2721 58.8009 -57.2673 -57.3241 -179.2512 64.6807 59.7752 -62.1518 -178.2199 -179.6569 -0.3688 -0.4038 178.8843 178.8509 -0.1587 -0.4077 -179.4172 -179.9306 -59.9584 60.0101 -58.1788 61.7934 -178.238 58.1235 178.0958 -61.9357 -179.7902 0.863 0.9052 -178.4416 0.7967 -179.9624 179.795 -0.9641 -0.0088 -179.8825 179.3886 -0.4851 179.7949 -0.3354 0.5132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15339999999986 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955756 0.000000 6.159286 5.654910 0.000000 3.725645 2.113538 6.191255 0.000000 4.698153 1.236787 6.515857 1.319264 0.000000 5.708111 5.960112 2.789501 5.624719 6.375580 0.000000 6.660565 6.875293 3.508212 6.496229 7.256095 1.086569 0.000000 2.430037 2.905666 6.287066 1.472302 2.338695 5.886421 6.844785 0.000000 1.426884 3.879649 5.564238 2.475025 3.581133 4.883044 5.832158 1.533552 0.000000 4.393477 3.353247 7.271623 1.458119 2.308052 6.212140 6.937168 2.396610 3.186900 0.000000 5.497575 3.846425 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85944 0.94524 0.91541 1.13107 1.16304 1.16478 0.37345 0.35923 0.37210 1.13268 0.85890 0.99153 0.91413 1.11976 0.99278 1.20252 0.26471 0.34462 0.36619 1.13250 0.85921 0.96821 0.87236 1.02427 1.28138 1.06739 0.29144 0.44090 0.35670 1.15937 0.83060 0.85563 0.69853 1.10107 1.03561 0.91224 0.23334 0.22952 -0.04463 1.16022 0.82974 0.94843 0.85995 1.10575 0.77076 0.89363 0.14186 0.20066 0.05863 1.15948 0.83042 0.89844 0.49682 0.98416 1.05794 0.99379 0.26760 0.02455 0.27821 1.16041 0.82945 0.95795 0.81227 0.81655 1.03510 0.85507 0.14664 0.14341 0.16290 1.17430 0.81407 0.73599 0.65150 0.92148 0.85975 0.87119 0.15479 0.16447 0.17529 1.17437 0.81392 0.74394 0.59768 0.89050 0.84088 0.85160 0.13915 0.08337 0.13452 1.17428 0.81411 0.73683 0.62075 0.85295 0.89268 0.91602 0.11916 0.10113 0.18199 1.17426 0.81418 0.72729 0.60133 0.90099 0.85831 0.91887 0.12362 0.05510 0.18475 1.17426 0.81395 0.75642 0.32277 0.86497 0.91667 0.85919 -0.04626 -0.33446 -0.03642 1.17425 0.81429 0.72538 0.58965 0.89319 0.87827 0.90698 0.13992 0.06875 0.16557 1.17429 0.81396 0.74992 0.57112 0.86342 0.93915 0.84926 0.20172 0.24873 0.23893 1.17436 0.81394 0.75844 0.53882 0.86630 0.94720 0.81671 0.11255 0.18196 0.13825 1.17421 0.81434 0.72659 0.67215 0.92588 0.87746 0.92142 0.22546 0.13721 0.21804 1.17415 0.81396 0.76100 0.23860 0.96314 0.74005 0.96985 0.00930 0.02186 0.06386 1.17433 0.81399 0.75487 0.53920 0.87877 0.91182 0.84673 0.11593 0.08759 0.19987 1.17436 0.81381 0.78974 0.24183 0.83765 0.93572 0.81829 0.11661 0.09125 0.14347 0.51255 0.21318 0.51834 0.25241 0.52660 0.26957 0.51353 0.24032 0.51867 0.27937 0.51640 0.27952 0.51593 0.26482 0.51861 0.27660 0.51950 0.28750 0.51790 0.23131 0.51898 0.23697 0.51549 0.26279 0.51467 0.26603 0.51536 0.27330 0.50022 0.16029 0.51103 0.21986 -6.6827 -0.2821 5.9051 8.9223 -125.9131 -104.3901 -119.2340 0.6586 -1.4236 1.4762 -9.4007 12.1223 -2.7216 0.6586 -1.4236 1.4762 -68.5273 36.2980 22.3699 7.5470 15.2058 46.7163 -0.2395 -5.6896 5.5445 -37.2060 -5100.6483 -2259.8848 -914.1318 5.3286 183.1500 -112.4910 8.9834 -16.6939 42.2870 -1156.9669 -1007.0950 -508.7431 -30.4326 -60.9150 -41.0759 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 0 248.15339999999986 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.479484 0.000000 6.299077 5.608458 0.000000 3.810057 2.262086 6.538843 0.000000 4.689985 1.283227 6.125928 1.398698 0.000000 5.846700 5.845909 2.751857 5.789045 5.801568 0.000000 6.998885 6.874430 3.178844 6.843381 6.793479 1.178387 0.000000 2.456712 2.716687 6.549249 1.472451 2.507936 5.964821 7.107508 0.000000 1.479881 3.588335 5.746034 2.576599 3.521732 4.957220 6.114803 1.565079 0.000000 4.779911 3.572428 7.527928 1.475129 2.413880 6.323279 7.269938 2.595581 3.498652 0.000000 4.917139 4.622832 7.399081 2.548219 3.535317 5.678938 6.531281 3.326222 3.573368 1.545507 0.000000 2.397503 3.375545 4.232392 3.111228 3.544405 3.678527 4.856751 2.589541 1.514218 4.168852 4.146223 0.000000 6.340355 5.947907 8.705751 3.893909 4.751691 6.770564 7.467036 4.749234 5.066371 2.552568 1.546454 5.669152 0.000000 3.516976 4.207902 3.758441 3.762249 4.138274 2.435472 3.594011 3.630022 2.522251 4.483477 4.043771 1.385377 5.431888 0.000000 2.924200 3.122705 3.680902 3.789787 3.791645 4.139743 5.266996 3.229008 2.567159 5.096067 5.367637 1.448336 6.904315 2.442744 0.000000 6.953611 7.127906 9.003145 5.115832 5.999472 6.719193 7.255873 5.796791 5.743645 3.937208 2.570625 6.232772 1.543501 5.716024 7.582013 0.000000 4.678915 4.739524 2.450456 4.825636 4.848161 1.339729 2.490646 4.838375 3.840251 5.594263 5.189476 2.440467 6.488632 1.436391 2.801471 6.689781 0.000000 4.219092 3.808183 2.430359 4.838469 4.557254 3.670725 4.652333 4.522578 3.851621 6.090292 6.276861 2.481727 7.764947 2.863890 1.382738 8.347089 2.472255 0.000000 5.063779 4.639637 1.274763 5.386435 5.117295 2.397756 3.255226 5.308429 4.471534 6.412939 6.309899 2.958205 7.687188 2.599864 2.500764 8.055058 1.516489 1.460959 0.000000 2.626051 2.262187 6.452111 2.083734 2.561468 6.341434 7.498410 1.106881 2.176634 3.422765 4.342812 2.850881 5.757717 4.090862 2.959136 6.860030 5.107651 4.227801 5.258985 0.000000 2.718467 3.636351 7.610215 2.099437 3.295166 6.876755 8.007712 1.108265 2.190038 2.716375 3.450076 3.520113 4.675236 4.499736 4.230871 5.747066 5.800843 5.565762 6.355615 1.803526 0.000000 2.131075 4.387610 6.222078 2.893447 4.036858 4.929670 6.019409 2.194927 1.109807 3.350343 2.988858 2.153193 4.372376 2.598392 3.474042 4.855289 4.030765 4.630283 4.974775 3.090062 2.485329 0.000000 5.734426 3.631925 7.731022 2.066127 2.356209 6.613427 7.474081 3.443260 4.413627 1.104901 2.182168 4.847207 2.770301 5.056930 5.630820 4.219338 5.976581 6.469841 6.718108 4.079814 3.672050 4.346303 0.000000 4.972428 4.192884 8.495456 2.115492 3.142634 7.320024 8.291701 2.829852 3.909841 1.109686 2.182855 4.870541 2.801833 5.338016 5.776148 4.232078 6.542481 6.889910 7.338599 3.626683 2.507647 3.731315 1.788887 0.000000 4.238892 4.986072 7.469266 2.855366 4.074608 5.695669 6.603678 3.117441 3.053808 2.194382 1.108825 3.867928 2.174616 3.840568 5.202515 2.784915 5.144129 6.221525 6.314615 4.215855 3.082788 2.234359 3.104410 2.527724 0.000000 5.046001 4.467280 6.520024 2.768843 3.456364 4.696338 5.495472 3.625029 3.607117 2.176566 1.107567 3.759541 2.186211 3.362813 4.963127 2.818955 4.332085 5.676927 5.509712 4.551353 4.042475 3.093925 2.537642 3.093505 1.784202 0.000000 7.075798 5.964498 8.850064 4.142134 4.705428 7.012371 7.635288 5.250592 5.722501 2.778775 2.179265 6.163518 1.108400 5.889417 7.284380 2.180674 6.792195 8.038649 7.913536 6.159040 5.285325 5.164082 2.536258 3.142684 3.089406 2.528347 0.000000 6.521841 6.337196 9.569186 4.178935 5.150622 7.726433 8.479558 4.897968 5.387230 2.769447 2.182112 6.227332 1.109253 6.179038 7.441043 2.180870 7.340589 8.424558 8.491451 5.895359 4.576927 4.704428 3.073903 2.558572 2.534554 3.099296 1.775472 0.000000 3.840197 4.848767 4.634769 3.899051 4.508748 2.694394 3.705764 3.867788 2.754470 4.268495 3.475509 2.167140 4.722884 1.095643 3.451828 4.798369 2.188283 3.959164 3.577298 4.569582 4.555544 2.363258 4.897685 5.090046 3.178464 2.791620 5.276141 5.502010 0.000000 2.732605 3.008988 4.569233 3.877671 3.877605 5.234202 6.359260 3.081779 2.746355 5.291409 5.798559 2.189204 7.339846 3.419646 1.094480 8.152061 3.895743 2.143347 3.482368 2.483546 3.980136 3.812165 5.854472 5.809131 5.599152 5.571453 7.734736 7.742037 4.342261 0.000000 7.999337 8.052970 10.017614 6.037270 6.873257 7.692741 8.146520 6.776216 6.810769 4.747615 3.532870 7.330084 2.199855 6.806140 8.667864 1.104795 7.737295 9.423016 9.104929 7.832069 6.650944 5.921627 4.893106 4.917356 3.801523 3.830642 2.524891 2.524436 5.882972 9.222600 0.000000 7.088113 7.085874 8.338700 5.282049 6.009408 5.943032 6.363077 6.023567 5.810215 4.271538 2.838180 6.030113 2.198329 5.298142 7.352639 1.105996 6.089051 7.956361 7.490035 7.047256 6.166629 4.959273 4.460283 4.806891 3.147722 2.635919 2.545813 3.107733 4.363515 8.045425 1.785275 0.000000 6.530154 7.404355 9.101353 5.311297 6.366549 6.773752 7.358680 5.716471 5.476930 4.266144 2.840440 6.094300 2.200022 5.618488 7.507620 1.106395 6.697151 8.347155 8.100368 6.816266 5.567317 4.473871 4.789612 4.445699 2.600676 3.190361 3.108646 2.548506 4.633612 8.051480 1.785713 1.787032 0.000000 0.992407 4.981302 7.281291 4.037187 5.074315 6.702376 7.844951 2.618694 2.038931 4.832620 5.009818 3.273391 6.316286 4.332119 3.863800 6.956724 5.579789 5.187618 6.038023 2.875340 2.453492 2.405910 5.852342 4.803683 4.239261 5.341860 7.119677 6.331462 4.488822 3.561529 7.946406 7.239413 6.459384 0.000000 4.918008 4.192214 2.667945 5.589499 5.143472 4.550644 5.416705 5.246962 4.731110 6.919175 7.246233 3.478597 8.738271 3.958232 2.164312 9.387301 3.464268 1.094350 2.170218 4.754303 6.274315 5.600444 7.236743 7.681421 7.222662 6.673257 8.964030 9.369767 5.053507 2.488916 10.455962 9.004723 9.409990 5.858929 0.000000 0.4282413 0.2405650 0.1916275 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= 216 216 217 217 217 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 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= 55062 LenC2= 9508 LenP2D= 30631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.01D-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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -909.618156934737 -907.321087859983 2.297069074753 -905.864765752090 1.456322107893 -907.375487446712 -1.510721694622 -910.040191070085 -2.664703623373 -910.057843123996 -0.017652053911 -910.132297714933 -0.074454590937 -910.155156598069 -0.022858883136 -910.161599718495 -0.006443120426 -910.161874918930 -0.000275200435 -910.162533765480 -0.000658846550 -910.162688785848 -0.000155020368 -910.162723286057 -0.000034500209 -910.162727147793 -0.000003861736 -910.162759165235 -0.000032017441 -910.162758434060 0.000000731174 -910.162759437382 -0.000001003322 -910.162759530134 -0.000000092752 -910.162759630670 -0.000000100536 -910.162759645861 -0.000000015190 -910.162759650948 -0.000000005088 -910.162759650978 -0.000000000030 -910.162759651015 -0.000000000037 -910.162759650998 0.000000000017 -910.162759651 24 9.078234972857e+02 -4.977317102242e+03 1.733194290667e+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= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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. -2.62917562e+00 -1.10977315e-01 2.32322582e+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 35 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 1 1 0.020563176 0.019497277 0.007362934 0.047429551 0.026149481 -0.041943136 0.020883860 -0.015142670 -0.011529190 -0.002565663 -0.008104873 0.100314888 -0.056888621 -0.004607336 -0.067486736 -0.050970436 0.242674614 -0.037460636 0.050961977 -0.217378107 0.029206135 0.026013207 0.009555888 0.004874802 0.000729259 -0.016549973 -0.009873400 -0.012472065 -0.017790146 0.004323090 -0.007275820 0.000886838 -0.000258581 -0.033620046 -0.018905436 0.034718425 0.001934182 -0.000054521 -0.002301644 -0.024070440 0.006363867 0.017006941 0.036432717 0.013391856 -0.032028064 -0.003434328 -0.004362985 0.001404902 -0.018061431 -0.050975172 0.030641143 -0.035213313 0.053258142 0.012385032 0.063063377 -0.013484348 -0.046803929 0.005084949 -0.002269104 -0.005867624 -0.010267141 -0.001632834 0.004101800 -0.006666810 -0.012344638 -0.001514281 -0.005515721 0.004100847 -0.005952058 0.005149938 0.004379799 0.004185120 0.006473542 -0.001348659 0.000714718 0.000593646 0.000745056 -0.006624857 -0.006290923 0.005022807 -0.000604386 -0.000020187 0.001508956 0.008593003 -0.004577183 -0.001496762 0.004562341 -0.003306740 0.005170222 0.001194917 -0.005004260 -0.005517935 0.001751297 -0.000492915 -0.001217126 -0.006829244 0.005567701 -0.004619973 0.000726463 -0.010336557 0.011105912 0.012306755 0.006169517 -0.006008965 -0.003296939 0.242674614 0.039242092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -910.265713520913 -910.266360052073 -0.000646531160 -910.266252918906 0.000107133168 -910.266361668524 -0.000108749618 -910.266366865637 -0.000005197113 -910.266383687295 -0.000016821657 -910.266376517448 0.000007169847 -910.266384102157 -0.000007584710 -910.266384000962 0.000000101195 -910.266384269788 -0.000000268826 -910.266384341457 -0.000000071669 -910.266384341831 -0.000000000374 -910.266384341971 -0.000000000140 -910.266384342017 -0.000000000046 -910.266384342040 -0.000000000024 -910.266384342 15 9.060299514455e+02 -4.944239915468e+03 1.717889716397e+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= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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 -18.785179 -18.784584 -18.745508 -14.158989 -14.127266 -14.116214 -14.076758 -9.991185 -9.986594 -9.985208 -9.960714 -9.958181 -9.944264 -9.933252 -9.926982 -9.921041 -9.915888 -9.915076 -9.900760 -1.056760 -1.046951 -0.953146 -0.939463 -0.888714 -0.825946 -0.772914 -0.745765 -0.723950 -0.692730 -0.684778 -0.646503 -0.615387 -0.603533 -0.562934 -0.545750 -0.539642 -0.507999 -0.494352 -0.471622 -0.468908 -0.461720 -0.459741 -0.444037 -0.440345 -0.430894 -0.420100 -0.406333 -0.401338 -0.398328 -0.389922 -0.387697 -0.369595 -0.364741 -0.359845 -0.355061 -0.342854 -0.340398 -0.333206 -0.330250 -0.320414 -0.316596 -0.306663 -0.301591 -0.300663 -0.256514 -0.254243 -0.230978 -0.210812 -0.199314 -0.194774 -0.134437 -0.119882 -0.099375 -0.041216 -0.027232 0.016520 0.051911 0.055966 0.065585 0.068581 0.082379 0.082880 0.090844 0.104634 0.110384 0.113242 0.122418 0.125908 0.127691 0.135766 0.141643 0.148286 0.152473 0.155849 0.163835 0.168516 0.171031 0.178094 0.186167 0.193527 0.197371 0.203843 0.212546 0.215706 0.225454 0.237610 0.241215 0.244763 0.250855 0.259143 0.270350 0.274745 0.289157 0.300174 0.307164 0.314272 0.319560 0.323557 0.326330 0.336519 0.340828 0.346233 0.363176 0.367286 0.368372 0.377240 0.385191 0.388782 0.393726 0.404292 0.411702 0.413673 0.426675 0.439716 0.442868 0.449014 0.455449 0.458297 0.465781 0.486945 0.493002 0.495655 0.508258 0.522470 0.532714 0.545132 0.558062 0.585181 0.593339 0.615198 0.625108 0.634241 0.643060 0.662109 0.671605 0.698754 0.722183 0.734103 0.738285 0.766243 0.773771 0.793621 0.797006 0.802707 0.817167 0.829938 0.849010 0.862490 0.884872 0.897826 0.920418 0.928720 0.946945 0.956584 0.965631 0.975706 1.001036 1.011752 1.017863 1.039806 1.064527 1.078615 1.085976 1.094568 1.105713 1.108051 1.133627 1.153837 1.154722 1.193174 1.226608 1.243027 1.259692 1.293042 1.322882 1.325596 1.361887 1.403145 1.461268 1.476440 1.636668 1.705109 1.725473 22.271938 22.457469 22.503012 22.545506 22.554859 22.569885 22.595150 22.603279 22.640265 22.654276 22.696711 22.753945 31.246187 31.302218 31.451805 31.491470 41.475090 41.499110 41.563460 29.118136 29.117013 29.117397 22.039850 22.048165 22.049424 22.045441 15.956055 15.959320 15.954248 15.956934 15.957834 15.953840 15.954198 15.954452 15.957648 15.958795 15.954205 15.957687 2.422644 2.456633 2.501916 2.589934 2.158129 1.888437 1.700420 1.413397 1.690318 1.701222 1.623680 1.753158 1.749773 1.644202 1.431983 1.243647 1.640066 1.765938 1.363640 1.436041 1.544864 1.427149 1.554348 1.747807 1.280274 1.360780 1.867952 1.567877 1.527492 1.302079 1.207413 1.381204 1.875958 1.460046 1.316624 1.303771 1.807859 1.538414 1.482006 1.637912 1.694334 1.336343 1.255097 1.676920 1.445371 1.319381 2.202908 2.101148 2.343541 1.756073 2.506215 2.275153 1.976102 2.496385 1.782224 1.810361 1.590667 1.299555 1.295942 1.369813 1.363298 1.828024 1.384440 1.732523 1.631324 1.692901 1.621842 1.283291 1.327336 1.391280 1.659166 1.800949 1.643842 1.546980 1.291066 1.188609 1.734611 1.393275 1.324526 1.524835 1.672241 1.742887 1.349269 1.539630 1.518262 1.920407 1.668717 1.490620 1.691923 1.640731 1.364838 1.444737 1.391349 1.510190 1.812050 1.522519 1.855911 1.611423 1.565102 1.581709 2.155996 1.900577 2.185649 2.416174 2.194665 1.939642 1.816564 1.957396 1.823506 2.133411 1.892274 1.774936 1.887100 1.979172 2.275041 2.156388 2.644818 2.372068 1.941827 1.862451 1.941455 1.991810 2.054094 2.095196 1.971224 2.568183 2.141747 2.071566 2.131870 2.355725 2.284438 2.246539 2.492958 2.551480 2.602877 2.679564 2.657266 2.310784 2.244824 2.402315 2.548473 2.441579 2.513020 2.483743 2.625132 2.656869 2.799615 2.822869 2.821641 2.923272 2.910338 2.935653 3.002484 2.823375 2.878417 2.950724 3.026195 2.826220 2.923383 2.603959 2.809404 2.583510 2.954575 2.774142 2.709369 2.882083 2.791330 2.630558 3.104263 2.604218 2.757994 3.150872 3.481030 3.234453 2.807041 3.094854 3.342770 3.265405 3.515361 3.100436 3.194122 4.690833 5.169482 4.881663 57.415356 57.414629 57.419328 57.405665 57.400892 57.401740 57.392181 57.387399 57.384042 57.378618 57.401781 57.383981 80.077582 80.086807 80.062496 80.058889 105.849612 105.846994 105.842529 9.060299514455D+02 PT9634.700S Tue Jul 4 19:21:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O 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 H H -0.416073 -0.187820 -0.294365 -0.011271 0.030363 0.008602 0.080270 -0.522823 -0.269926 -0.409895 -0.358689 0.708923 -0.356244 -0.650503 -0.348541 -0.692765 0.244231 -0.323112 0.037252 0.274267 0.229249 0.203830 0.246151 0.201965 0.204080 0.219250 0.204783 0.193002 0.250797 0.244045 0.221722 0.219301 0.211343 0.339489 0.269112 0.00000 -14.11621 -14.07676 -9.99119 -9.98659 -9.98521 -9.96071 -9.95818 -9.94426 -9.93325 -9.92698 -9.92104 -9.91589 -9.91508 -9.90076 -1.05676 -1.04695 -0.95315 -0.93946 -0.88871 -0.82595 -0.77291 -0.74577 -0.72395 -0.69273 -0.68478 -0.64650 -0.61539 -0.60353 -0.56293 -0.54575 -0.53964 -0.50800 -0.49435 -0.47162 -0.46891 -0.46172 -0.45974 -0.44404 -0.44034 -0.43089 -0.42010 -0.40633 -0.40134 -0.39833 -0.38992 -0.38770 -0.36959 -0.36474 -0.35985 -0.35506 -0.34285 -0.34040 -0.33321 -0.33025 -0.32041 -0.31660 -0.30666 -0.30159 -0.30066 -0.25651 -0.25424 -0.23098 -0.21081 -0.19931 -0.19477 -0.13444 -0.11988 -0.09937 -0.04122 -0.02723 0.01652 0.05191 0.05597 0.06558 0.06858 0.08238 0.08288 0.09084 0.10463 0.11038 0.11324 0.12242 0.12591 0.12769 0.13577 0.14164 0.14829 0.15247 0.15585 0.16384 0.16852 0.17103 0.17809 0.18617 0.19353 0.19737 0.20384 0.21255 0.21571 0.22545 0.23761 0.24122 0.24476 0.25085 0.25914 0.27035 0.27475 0.28916 0.30017 0.30716 0.31427 0.31956 0.32356 0.32633 0.33652 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85940 0.94775 0.93074 1.12506 1.20327 1.09651 0.39376 0.41783 0.32727 1.13272 0.85893 0.98777 0.93402 0.96952 0.97925 1.35309 0.26494 0.30599 0.47387 1.13255 0.85914 0.97623 0.86966 1.05000 1.27233 1.03748 0.28378 0.40973 0.33226 1.15943 0.83079 0.84627 0.69235 1.02730 1.06898 0.90879 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0.260662 0.00000 -3.11938927e+00 -2.74041327e-01 2.20517583e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9287 -0.6965 5.6050 9.7348 -119.2963 -111.2191 -120.7821 4.2072 0.5861 4.9476 -2.1971 5.8800 -3.6829 4.2072 0.5861 4.9476 -84.7104 16.8967 69.0008 0.5951 27.9209 56.1105 -15.5864 -3.1486 37.0988 -32.8151 -4906.1626 -2340.4582 -979.3132 70.4664 500.1503 5.3385 0.6949 283.7742 47.4508 -1142.7550 -1027.2182 -558.1149 -54.9700 82.4299 -28.4294 0 -910.2663843 4.882E-9 1.98E-5 -1.6335017,4.3716499,-2.7381482,3.1279174,0.4357444,3.678407 C01 [X(C12H16N4O3)] -3.1193893 -0.2740413 2.2051758 @ 0.000010466 0.000010987 -0.000014198 0.000013127 0.000010393 0.000000556 0.000010491 0.000012470 0.000030005 -0.000038984 -0.000019763 -0.000052288 0.000003941 0.000007737 0.000016193 -0.000004292 -0.000039102 -0.000013144 -0.000021418 0.000037472 0.000015426 0.000004640 0.000004984 0.000017771 0.000005586 -0.000011705 0.000008930 0.000041494 0.000022883 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AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000130096 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15339999999986 0 1 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4372.inp" -scrdir="/scratch/" chk=000130096-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 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 1 1 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 1.0078250 1.0078250 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 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| 0.000489 0.000093 0.083817 0.028756 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.500067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1410.0538632825 222 520 222 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 0 248.15339999999986 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.479483 0.000000 6.299076 5.608457 0.000000 3.810058 2.262086 6.538843 0.000000 4.689985 1.283227 6.125927 1.398698 0.000000 5.846700 5.845909 2.751858 5.789045 5.801568 0.000000 6.998885 6.874430 3.178845 6.843381 6.793479 1.178387 0.000000 2.456712 2.716687 6.549248 1.472451 2.507935 5.964821 7.107508 0.000000 1.479881 3.588336 5.746034 2.576600 3.521732 4.957220 6.114803 1.565079 0.000000 4.779912 3.572429 7.527927 1.475129 2.413880 6.323278 7.269938 2.595581 3.498652 0.000000 4.917139 4.622832 7.399081 2.548219 3.535317 5.678938 6.531281 3.326222 3.573368 1.545508 0.000000 2.397503 3.375545 4.232392 3.111228 3.544405 3.678527 4.856751 2.589541 1.514219 4.168852 4.146223 0.000000 6.340355 5.947908 8.705751 3.893908 4.751691 6.770564 7.467036 4.749234 5.066371 2.552568 1.546454 5.669152 0.000000 3.516976 4.207903 3.758440 3.762250 4.138274 2.435472 3.594011 3.630023 2.522252 4.483477 4.043771 1.385377 5.431888 0.000000 2.924200 3.122706 3.680901 3.789788 3.791645 4.139743 5.266996 3.229009 2.567160 5.096067 5.367637 1.448337 6.904315 2.442744 0.000000 6.953611 7.127906 9.003145 5.115831 5.999472 6.719192 7.255873 5.796791 5.743645 3.937208 2.570624 6.232772 1.543501 5.716024 7.582013 0.000000 4.678914 4.739524 2.450456 4.825636 4.848161 1.339730 2.490647 4.838375 3.840251 5.594263 5.189475 2.440466 6.488632 1.436391 2.801470 6.689781 0.000000 4.219092 3.808183 2.430358 4.838470 4.557254 3.670725 4.652333 4.522578 3.851622 6.090292 6.276861 2.481727 7.764948 2.863890 1.382738 8.347089 2.472254 0.000000 5.063779 4.639637 1.274763 5.386435 5.117295 2.397756 3.255226 5.308429 4.471535 6.412939 6.309898 2.958205 7.687189 2.599864 2.500763 8.055057 1.516489 1.460959 0.000000 2.626051 2.262187 6.452111 2.083734 2.561468 6.341434 7.498410 1.106881 2.176635 3.422766 4.342813 2.850882 5.757717 4.090862 2.959136 6.860030 5.107651 4.227801 5.258985 0.000000 2.718468 3.636351 7.610215 2.099438 3.295166 6.876754 8.007712 1.108266 2.190039 2.716375 3.450076 3.520113 4.675235 4.499737 4.230872 5.747066 5.800843 5.565763 6.355616 1.803526 0.000000 2.131076 4.387609 6.222078 2.893447 4.036857 4.929670 6.019409 2.194927 1.109807 3.350342 2.988857 2.153193 4.372376 2.598392 3.474042 4.855289 4.030764 4.630283 4.974775 3.090062 2.485329 0.000000 5.734426 3.631925 7.731021 2.066126 2.356209 6.613426 7.474080 3.443260 4.413627 1.104901 2.182168 4.847206 2.770301 5.056930 5.630820 4.219337 5.976581 6.469841 6.718108 4.079815 3.672050 4.346302 0.000000 4.972428 4.192884 8.495456 2.115491 3.142634 7.320024 8.291701 2.829852 3.909841 1.109686 2.182855 4.870541 2.801833 5.338016 5.776148 4.232078 6.542481 6.889910 7.338599 3.626683 2.507646 3.731315 1.788887 0.000000 4.238892 4.986072 7.469265 2.855365 4.074608 5.695669 6.603678 3.117441 3.053808 2.194382 1.108825 3.867927 2.174616 3.840568 5.202516 2.784915 5.144129 6.221525 6.314615 4.215856 3.082787 2.234359 3.104409 2.527724 0.000000 5.046001 4.467280 6.520024 2.768842 3.456364 4.696338 5.495472 3.625028 3.607116 2.176566 1.107567 3.759540 2.186211 3.362813 4.963127 2.818955 4.332085 5.676927 5.509712 4.551353 4.042474 3.093924 2.537642 3.093505 1.784202 0.000000 7.075799 5.964499 8.850064 4.142133 4.705428 7.012371 7.635288 5.250593 5.722502 2.778775 2.179266 6.163519 1.108400 5.889418 7.284380 2.180674 6.792196 8.038649 7.913537 6.159041 5.285325 5.164083 2.536258 3.142685 3.089407 2.528347 0.000000 6.521841 6.337196 9.569186 4.178934 5.150622 7.726432 8.479557 4.897968 5.387230 2.769446 2.182112 6.227331 1.109252 6.179038 7.441043 2.180869 7.340589 8.424558 8.491451 5.895359 4.576926 4.704427 3.073903 2.558572 2.534554 3.099296 1.775472 0.000000 3.840197 4.848767 4.634768 3.899051 4.508747 2.694394 3.705764 3.867788 2.754470 4.268495 3.475509 2.167140 4.722884 1.095642 3.451828 4.798369 2.188283 3.959164 3.577297 4.569582 4.555544 2.363258 4.897685 5.090046 3.178465 2.791620 5.276142 5.502010 0.000000 2.732605 3.008988 4.569233 3.877671 3.877604 5.234202 6.359260 3.081779 2.746356 5.291409 5.798559 2.189204 7.339846 3.419646 1.094480 8.152061 3.895742 2.143347 3.482368 2.483546 3.980137 3.812165 5.854472 5.809131 5.599151 5.571453 7.734737 7.742037 4.342260 0.000000 7.999337 8.052970 10.017613 6.037269 6.873256 7.692740 8.146520 6.776216 6.810768 4.747614 3.532870 7.330084 2.199855 6.806140 8.667864 1.104795 7.737295 9.423016 9.104929 7.832069 6.650943 5.921626 4.893105 4.917356 3.801523 3.830643 2.524891 2.524436 5.882972 9.222600 0.000000 7.088114 7.085874 8.338700 5.282048 6.009408 5.943032 6.363076 6.023567 5.810215 4.271537 2.838180 6.030113 2.198330 5.298143 7.352639 1.105996 6.089051 7.956361 7.490035 7.047256 6.166629 4.959273 4.460283 4.806891 3.147722 2.635919 2.545814 3.107733 4.363515 8.045425 1.785275 0.000000 6.530155 7.404356 9.101353 5.311297 6.366549 6.773752 7.358680 5.716472 5.476930 4.266143 2.840440 6.094300 2.200021 5.618488 7.507621 1.106395 6.697151 8.347155 8.100368 6.816266 5.567317 4.473871 4.789611 4.445699 2.600676 3.190361 3.108646 2.548505 4.633612 8.051480 1.785713 1.787032 0.000000 0.992407 4.981301 7.281291 4.037187 5.074315 6.702375 7.844951 2.618694 2.038930 4.832620 5.009818 3.273391 6.316286 4.332119 3.863800 6.956725 5.579788 5.187617 6.038023 2.875340 2.453492 2.405910 5.852342 4.803683 4.239260 5.341860 7.119678 6.331462 4.488822 3.561528 7.946406 7.239413 6.459384 0.000000 4.918007 4.192213 2.667944 5.589499 5.143472 4.550644 5.416705 5.246962 4.731110 6.919175 7.246232 3.478597 8.738271 3.958232 2.164311 9.387301 3.464267 1.094350 2.170218 4.754303 6.274315 5.600444 7.236742 7.681421 7.222661 6.673256 8.964030 9.369766 5.053507 2.488916 10.455962 9.004723 9.409990 5.858928 0.000000 C12H16N4O3 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 0 248.15339999999986 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4282413 0.2405650 0.1916275 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= 55062 LenC2= 9508 LenP2D= 30631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.01D-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= 217 217 218 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -909.729986166899 -909.724333255624 0.005652911274 -909.728148680448 -0.003815424823 -906.891354003238 2.836794677210 -909.948660902013 -3.057306898775 -909.503041840110 0.445619061903 -910.185580326941 -0.682538486831 -910.239347599819 -0.053767272878 -910.258366602866 -0.019019003047 -910.265499037892 -0.007132435027 -910.266250267016 -0.000751229124 -910.266264859268 -0.000014592251 -910.266274224703 -0.000009365436 -910.266314683528 -0.000040458825 -910.266314198382 0.000000485146 -910.266314790290 -0.000000591908 -910.266314936783 -0.000000146494 -910.266315064064 -0.000000127281 -910.266315085609 -0.000000021545 -910.266315088293 -0.000000002684 -910.266315088458 -0.000000000166 -910.266315088498 -0.000000000040 -910.266315088505 -0.000000000007 -910.266315089 23 9.060303580160e+02 -4.944240580022e+03 1.717890043635e+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= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922946. 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= 1.09D+03 1.98D+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= 1.26D+03 5.78D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 7.02D+00 2.77D-01. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.73D-03 4.12D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 9.04D-07 9.11D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.21D-10 9.93D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 8.62D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.25D-14 Solved reduced A of dimension 508 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.863 -11.297 213.515 27.205 -3.670 128.179 391.378 -2.931 591.311 106.332 4.912 251.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2637.900S Tue Jul 4 19:32:41 2017 -18.78518 -18.78459 -18.74550 -14.15898 -14.12726 -14.11622 -14.07676 -9.99117 -9.98659 -9.98519 -9.96071 -9.95818 -9.94424 -9.93323 -9.92697 -9.92104 -9.91588 -9.91506 -9.90076 -1.05675 -1.04696 -0.95314 -0.93946 -0.88872 -0.82594 -0.77291 -0.74576 -0.72395 -0.69272 -0.68478 -0.64650 -0.61539 -0.60353 -0.56293 -0.54575 -0.53964 -0.50800 -0.49435 -0.47162 -0.46891 -0.46172 -0.45973 -0.44404 -0.44034 -0.43089 -0.42010 -0.40633 -0.40133 -0.39832 -0.38992 -0.38770 -0.36959 -0.36474 -0.35984 -0.35506 -0.34285 -0.34040 -0.33320 -0.33025 -0.32042 -0.31660 -0.30667 -0.30159 -0.30065 -0.25651 -0.25424 -0.23098 -0.21081 -0.19930 -0.19478 -0.13443 -0.11987 -0.09939 -0.04120 -0.02722 0.01652 0.05190 0.05597 0.06559 0.06858 0.08237 0.08289 0.09085 0.10465 0.11040 0.11325 0.12245 0.12591 0.12770 0.13577 0.14165 0.14829 0.15247 0.15585 0.16383 0.16852 0.17104 0.17811 0.18617 0.19353 0.19737 0.20388 0.21255 0.21572 0.22547 0.23763 0.24124 0.24477 0.25090 0.25916 0.27041 0.27476 0.28918 0.30018 0.30719 0.31426 0.31958 0.32358 0.32634 0.33654 0.34084 0.34623 0.36319 0.36731 0.36843 0.37729 0.38523 0.38880 0.39374 0.40432 0.41172 0.41370 0.42668 0.43974 0.44289 0.44902 0.45547 0.45829 0.46578 0.48694 0.49300 0.49567 0.50827 0.52249 0.53271 0.54514 0.55805 0.58517 0.59334 0.61518 0.62512 0.63427 0.64309 0.66210 0.67165 0.69873 0.72220 0.73411 0.73826 0.76624 0.77379 0.79366 0.79705 0.80270 0.81716 0.82994 0.84904 0.86249 0.88488 0.89783 0.92043 0.92874 0.94696 0.95659 0.96564 0.97571 1.00105 1.01177 1.01786 1.03984 1.06452 1.07868 1.08603 1.09457 1.10571 1.10814 1.13365 1.15384 1.15471 1.19317 1.22661 1.24305 1.25970 1.29304 1.32292 1.32560 1.36190 1.40314 1.46126 1.47646 1.63666 1.70513 1.72549 22.27195 22.45747 22.50302 22.54552 22.55487 22.56989 22.59516 22.60329 22.64027 22.65428 22.69673 22.75396 31.24620 31.30221 31.45180 31.49148 41.47508 41.49911 41.56347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O 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 H H -0.433950 -0.260078 -0.223181 -0.057903 0.059553 -0.008104 0.015196 -0.458059 -0.241213 -0.364050 -0.329888 0.605873 -0.343991 -0.607538 -0.269050 -0.687621 0.213278 -0.284338 -0.009028 0.268750 0.213796 0.201438 0.243418 0.207718 0.183441 0.213829 0.205479 0.194868 0.251014 0.249829 0.225068 0.214892 0.208766 0.341112 0.260676 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 O O O N N N N C C C C C C C C C C C C -0.092838 -0.260078 -0.223181 -0.057903 0.059553 -0.008104 0.015196 0.024486 -0.039776 0.087086 0.067382 0.605873 0.056356 -0.356525 -0.019221 -0.038894 0.213278 -0.023663 -0.009028 0.00000 3.45682551e+00 6.08300628e-02 1.64820454e+00 1.99863022e+02 -1.12970832e+01 2.13515359e+02 2.72048215e+01 -3.66956905e+00 1.28179200e+02 -12.6765 -6.0660 -0.5218 -0.0006 0.0008 0.0009 7.9500 20.7923 31.4338 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 5.7917 20.6590 31.1196 50.2060 66.0912 74.8974 81.7188 96.3618 109.9064 122.3103 142.0172 168.8572 215.4879 226.1909 240.0855 261.0518 284.3344 301.2249 323.7503 364.3964 375.4433 390.4082 391.7046 426.9918 433.7493 452.1588 487.5276 513.1325 550.2784 604.3711 613.4686 668.0560 698.1278 736.5962 741.6353 742.9922 784.7791 829.6519 848.4738 867.1284 886.8761 902.2521 905.5584 924.3385 964.5819 976.5724 983.4346 1022.2958 1049.9219 1069.2911 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