Gaussian 09 GINC-KIMIK2034 CBGUSER 000149417 EM64L-G09RevD.01 30-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 266.19009999999986 0 1 AuxInfo=1/0/N:19,21,16,14,15,17,18,10,11,7,8,12,20,13,9,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:38OO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;;s5;s12;s12;s3;s13s14;s13s15;s12;s1s2;s20;s7;s8;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24437.inp" -scrdir="/scratch/" chk=000149417.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 000149417 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 21 21 21 3 20 20 6 16 5 9 13 7 8 10 22 11 23 10 11 24 25 14 15 19 17 18 17 26 18 27 28 29 30 31 32 33 34 35 21 36 37 38 1.3951 1.3684 1.2238 1.4005 1.4525 1.2535 1.3984 1.4054 1.3999 1.4001 1.3948 1.0873 1.3949 1.0867 1.3948 1.3949 1.0869 1.087 1.3947 1.3949 1.4913 1.3915 1.3916 1.3949 1.0868 1.395 1.0868 1.0955 1.0948 1.0952 1.0867 1.0867 1.0953 1.0945 1.0953 1.4987 1.0938 1.0929 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 1 1 6 5 4 3 3 7 6 6 10 6 6 11 4 4 10 7 7 9 8 8 9 14 14 15 5 5 17 12 12 17 12 12 18 3 3 3 28 28 29 13 13 14 13 13 15 12 12 12 33 33 34 1 1 2 20 20 20 36 36 37 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 6 16 16 9 13 7 8 8 10 22 22 11 23 23 10 11 11 9 24 24 9 25 25 15 19 19 17 18 18 17 26 26 18 27 27 28 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 2 21 21 36 37 38 37 38 38 112.4477 121.9658 113.8272 122.78 109.9824 110.0001 120.3728 120.3485 119.2787 120.3656 120.5878 119.0462 120.3505 121.3409 118.306 120.0317 119.9692 119.9991 119.999 119.4647 120.5363 120.0072 119.4647 120.5281 120.008 119.9854 120.0065 119.7638 119.748 120.4882 120.0001 120.6971 119.3027 120.0021 120.6933 119.3045 110.4533 110.7707 111.1978 107.8597 107.2934 109.1419 119.7573 120.7126 119.5301 119.7442 120.7211 119.5346 111.1555 110.0756 111.1488 108.6844 106.9773 108.6973 126.6657 109.2929 124.0412 109.3524 109.8251 109.8356 108.5364 108.5866 110.6706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 3 3 1 1 16 16 1 1 1 6 6 6 9 5 5 4 4 3 3 8 8 3 3 7 7 6 6 22 22 6 6 23 23 4 4 11 11 4 4 10 10 15 15 19 19 14 14 19 19 14 14 14 15 15 15 5 5 18 18 5 5 17 17 12 12 26 26 12 12 27 27 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 3 3 20 20 6 6 6 6 16 16 16 16 16 16 5 9 9 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 6 16 2 21 7 8 7 8 28 29 30 28 29 30 13 10 11 17 18 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 17 26 17 26 18 27 18 27 33 34 35 33 34 35 14 31 14 31 15 32 15 32 13 31 13 31 13 32 13 32 36 37 38 36 37 38 -60.001 106.7136 -0.1518 -179.9975 -44.478 135.5167 150.0014 -30.0039 31.0008 -88.4405 150.009 -162.4071 78.1516 -43.3989 179.9865 89.9991 -90.0086 90.0029 -90.0691 -179.9916 -0.2258 0.0137 179.7795 179.999 -0.5941 -0.0063 179.4006 -0.0106 179.8981 -179.78 0.1286 -0.0041 179.9102 -179.4288 0.4855 179.9923 0.0847 0.0 -179.9077 -179.985 0.1016 0.0073 -179.9061 0.0145 -179.9067 -179.9507 0.1281 0.0002 179.9053 179.9654 -0.1295 149.636 -89.8895 30.5968 -30.3292 90.1453 -149.3684 179.9513 -0.035 0.0239 -179.9624 -179.9367 0.0317 -0.0092 179.9592 -0.0264 179.96 179.8958 -0.1177 -0.0029 -179.9717 -179.9093 0.1219 -179.6672 -60.6682 61.2662 0.4822 119.4812 -118.5844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10212 LenP2D= 32300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.03D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00024 0.00136 0.00328 0.00589 0.00701 0.00910 0.01294 0.01617 0.01780 0.02011 0.02058 0.02127 0.02131 0.02143 0.02153 0.02158 0.02168 0.02172 0.02181 0.02209 0.02221 0.02254 0.02355 0.02408 0.02508 0.03017 0.04018 0.06286 0.06574 0.06891 0.07147 0.07294 0.07526 0.07873 0.11155 0.13063 0.14768 0.15177 0.15913 0.15948 0.15988 0.15999 0.16000 0.16013 0.16050 0.16093 0.16129 0.16213 0.16253 0.16608 0.16739 0.17208 0.20778 0.20965 0.21812 0.22156 0.22596 0.23037 0.23463 0.23706 0.24147 0.25472 0.26086 0.26868 0.27711 0.29597 0.31658 0.32975 0.33593 0.33698 0.33899 0.34080 0.34168 0.34232 0.34337 0.34395 0.34522 0.34529 0.34685 0.35118 0.35178 0.35188 0.35236 0.35285 0.35324 0.35379 0.35763 0.36828 0.37570 0.40637 0.42125 0.42571 0.42735 0.43230 0.44626 0.45109 0.46409 0.46485 0.46823 0.46985 0.47383 0.48528 0.49845 0.51686 0.54129 0.84384 0.91588 RFO step: Lambda=-8.66580471D-08. 1 2 0.00129601 0.00000088 0.00000045 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.77382 2.73936 2.34268 2.65966 2.77377 2.48321 2.68824 2.70354 2.69611 2.70468 2.64899 2.06524 2.64544 2.06708 2.68732 2.69393 2.06943 2.06812 2.68020 2.69352 2.86809 2.68134 2.69418 2.66516 2.07185 2.65348 2.07416 2.08136 2.09258 2.08574 2.06968 2.06798 2.09173 2.09075 2.08503 2.85311 2.08257 2.08855 2.07841 2.00118 2.00598 1.97742 2.16972 2.00317 1.99690 2.10857 2.09311 2.07944 2.09258 2.08825 2.10225 2.10098 2.09772 2.08436 2.02207 2.18904 2.07207 2.11575 2.10813 2.05927 2.10551 2.11096 2.06663 2.06259 2.11701 2.10357 2.01549 2.18648 2.08122 2.11048 2.08424 2.08847 2.12031 2.07635 2.08652 1.88501 1.97120 1.89498 1.91231 1.87860 1.91920 2.10113 2.06248 2.11958 2.09064 2.06956 2.12299 1.94128 1.94310 1.94735 1.86591 1.88019 1.88246 2.14826 1.89331 2.24161 1.91198 1.90073 1.94488 1.87910 1.92687 1.89885 -1.35810 1.28245 -0.05462 3.08736 -0.40843 2.80285 -2.98653 0.22475 0.60445 -1.51314 2.63673 -3.09263 1.07297 -1.06035 -3.14046 -3.12933 0.01680 3.13674 -0.00526 -3.07484 0.05048 -0.00240 3.12292 3.06726 -0.09095 -0.00581 3.11916 0.00882 3.14146 -3.11637 0.01627 0.00769 3.13522 -3.11741 0.01012 3.13884 0.00596 -0.00696 -3.13984 3.13558 0.00769 -0.00136 -3.12925 0.00165 -3.14016 -3.13636 0.00502 -0.00087 3.14066 3.13717 -0.00449 2.04226 -2.16188 -0.05774 -1.09566 0.98338 3.08752 3.14159 -0.00114 0.00037 3.14083 -3.14077 0.00144 0.00040 -3.14057 -0.00142 3.14135 3.14039 -0.00003 -0.00014 3.14081 3.14152 -0.00071 2.40031 -1.83187 0.26288 -0.74087 1.31013 -2.87831 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00005 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00011 -0.00010 0.00002 -0.00003 0.00005 0.00003 -0.00015 0.00001 -0.00001 0.00003 0.00001 0.00000 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0.00001 -0.00001 -0.00004 0.00005 -0.00004 0.00010 0.00001 0.00002 0.00006 -0.00003 0.00001 -0.00008 0.00001 -0.00002 0.00006 -0.00013 -0.00017 -0.00007 -0.00011 0.00010 0.00017 0.00004 0.00012 -0.00059 -0.00056 -0.00061 -0.00053 -0.00050 -0.00055 0.00020 0.00014 0.00017 0.00011 -0.00023 -0.00013 -0.00020 -0.00009 0.00000 0.00005 0.00004 0.00010 0.00007 -0.00004 -0.00001 -0.00012 0.00098 0.00073 0.00044 0.00061 0.00036 0.00007 0.00003 0.00004 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00006 -0.00002 -0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 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-0.00003 -0.00006 0.00001 0.00006 0.00001 0.00002 -0.00003 0.00004 0.00003 -0.00003 -0.00004 0.00005 -0.00008 0.00009 -0.00003 0.00008 0.00008 0.00002 0.00003 -0.00012 0.00000 -0.00007 0.00006 -0.00014 -0.00009 -0.00007 -0.00002 0.00009 0.00007 0.00002 0.00000 -0.00177 -0.00181 -0.00179 -0.00170 -0.00174 -0.00172 0.00020 0.00010 0.00017 0.00007 -0.00025 -0.00007 -0.00021 -0.00004 0.00001 0.00011 -0.00005 0.00006 0.00008 -0.00010 0.00010 -0.00008 0.00056 0.00024 -0.00001 0.00018 -0.00013 -0.00038 2.77375 2.73930 2.34270 2.65966 2.77386 2.48324 2.68810 2.70356 2.69610 2.70471 2.64899 2.06525 2.64543 2.06708 2.68734 2.69397 2.06943 2.06813 2.68017 2.69355 2.86809 2.68137 2.69421 2.66513 2.07189 2.65353 2.07414 2.08136 2.09257 2.08573 2.06968 2.06798 2.09175 2.09070 2.08509 2.85307 2.08254 2.08865 2.07837 2.00110 2.00592 1.97742 2.16968 2.00304 1.99709 2.10858 2.09311 2.07943 2.09257 2.08829 2.10221 2.10100 2.09775 2.08432 2.02198 2.18916 2.07203 2.11579 2.10810 2.05926 2.10551 2.11092 2.06667 2.06258 2.11695 2.10364 2.01550 2.18651 2.08118 2.11046 2.08428 2.08844 2.12034 2.07628 2.08657 1.88496 1.97117 1.89498 1.91228 1.87862 1.91928 2.10119 2.06248 2.11951 2.09062 2.06952 2.12304 1.94120 1.94293 1.94749 1.86601 1.88017 1.88249 2.14828 1.89325 2.24166 1.91204 1.90045 1.94495 1.87895 1.92725 1.89876 -1.35820 1.28221 -0.05515 3.08648 -0.40829 2.80294 -2.98623 0.22500 0.60425 -1.51326 2.63652 -3.09300 1.07268 -1.06073 -3.14011 -3.12863 0.01755 3.13750 -0.00446 -3.07495 0.05044 -0.00245 3.12294 3.06733 -0.09094 -0.00579 3.11913 0.00886 3.14149 -3.11640 0.01623 0.00773 3.13514 -3.11732 0.01009 3.13891 0.00604 -0.00694 -3.13981 3.13546 0.00770 -0.00143 -3.12919 0.00151 -3.14025 -3.13643 0.00500 -0.00077 3.14073 3.13719 -0.00449 2.04048 -2.16369 -0.05953 -1.09737 0.98164 3.08581 -3.14140 -0.00104 0.00054 3.14090 -3.14102 0.00137 0.00019 -3.14061 -0.00141 3.14145 3.14034 0.00003 -0.00006 3.14071 -3.14157 -0.00080 2.40086 -1.83163 0.26287 -0.74069 1.31000 -2.87868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.006575 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062512e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 21 21 21 3 20 20 6 16 5 9 13 7 8 10 22 11 23 10 11 24 25 14 15 19 17 18 17 26 18 27 28 29 30 31 32 33 34 35 21 36 37 38 1.4678 1.4496 1.2397 1.4074 1.4678 1.3141 1.4226 1.4307 1.4267 1.4313 1.4018 1.0929 1.3999 1.0939 1.4221 1.4256 1.0951 1.0944 1.4183 1.4253 1.5177 1.4189 1.4257 1.4103 1.0964 1.4042 1.0976 1.1014 1.1073 1.1037 1.0952 1.0943 1.1069 1.1064 1.1034 1.5098 1.1021 1.1052 1.0998 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 1 1 6 5 4 3 3 7 6 6 10 6 6 11 4 4 10 7 7 9 8 8 9 14 14 15 5 5 17 12 12 17 12 12 18 3 3 3 28 28 29 13 13 14 13 13 15 12 12 12 33 33 34 1 1 2 20 20 20 36 36 37 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 6 16 16 9 13 7 8 8 10 22 22 11 23 23 10 11 11 9 24 24 9 25 25 15 19 19 17 18 18 17 26 26 18 27 27 28 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 2 21 21 36 37 38 37 38 38 114.6592 114.934 113.2976 124.3155 114.7734 114.414 120.812 119.9264 119.143 119.8958 119.6476 120.45 120.3774 120.1906 119.4252 115.8558 125.4229 118.7208 121.2237 120.787 117.9874 120.6366 120.9493 118.4094 118.1779 121.2959 120.5258 115.4791 125.2758 119.2451 120.9214 119.4181 119.6605 121.485 118.9663 119.5487 108.003 112.9414 108.5741 109.5673 107.636 109.9619 120.3859 118.1712 121.4428 119.7846 118.5772 121.6382 111.2269 111.3316 111.5752 106.9089 107.727 107.8568 123.0861 108.4788 128.435 109.5484 108.904 111.4334 107.6648 110.4018 108.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 3 3 1 1 16 16 1 1 1 6 6 6 9 5 5 4 4 3 3 8 8 3 3 7 7 6 6 22 22 6 6 23 23 4 4 11 11 4 4 10 10 15 15 19 19 14 14 19 19 14 14 14 15 15 15 5 5 18 18 5 5 17 17 12 12 26 26 12 12 27 27 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 3 3 20 20 6 6 6 6 16 16 16 16 16 16 5 9 9 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 6 16 2 21 7 8 7 8 28 29 30 28 29 30 13 10 11 17 18 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 17 26 17 26 18 27 18 27 33 34 35 33 34 35 14 31 14 31 15 32 15 32 13 31 13 31 13 32 13 32 36 37 38 36 37 -77.8135 73.4791 -3.1296 176.8924 -23.4011 160.5915 -171.1155 12.8772 34.6325 -86.6966 151.0733 -177.1944 61.4765 -60.7536 -179.9349 -179.2972 0.9623 179.722 -0.3013 -176.1755 2.8922 -0.1373 178.9304 175.7412 -5.2112 -0.3328 178.7148 0.5053 179.9922 -178.5548 0.9321 0.4404 179.635 -178.6145 0.5801 179.8421 0.3413 -0.3989 -179.8998 179.6556 0.4409 -0.0782 -179.2929 0.0943 -179.9181 -179.7002 0.2873 -0.0497 179.9465 179.7465 -0.2573 117.0128 -123.8665 -3.3081 -62.777 56.3438 176.9021 -180.0004 -0.0656 0.0213 179.9562 -179.953 0.0824 0.0229 -179.9417 -0.0814 179.9859 179.931 -0.0017 -0.0083 179.9553 -180.0044 -0.0409 137.5275 -104.9587 15.0616 -42.4489 75.0649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 266.19009999999986 AuxInfo=1/0/N:19,21,16,14,15,17,18,10,11,7,8,12,20,13,9,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:38OO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;;s5;s12;s12;s3;s13s14;s13s15;s12;s1s2;s20;s7;s8;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317381 0.000000 1.395077 2.649821 0.000000 6.447173 5.919417 5.598785 0.000000 6.827570 5.913308 6.141361 1.253498 0.000000 2.444625 2.854782 1.400456 4.198329 4.774442 0.000000 2.987327 3.482359 2.429712 3.694023 4.267143 1.399890 0.000000 3.606039 3.348756 2.429630 3.693622 4.266763 1.400135 2.416033 0.000000 5.078852 4.708133 4.200355 1.398430 2.173689 2.799899 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0.18921 1.17436 0.81404 0.75305 0.52512 0.92648 0.83699 0.87030 0.10780 0.20436 0.17979 1.17421 0.81437 0.73543 0.69301 0.91606 0.84583 0.94764 0.19950 0.13395 0.19507 1.17433 0.81404 0.75199 0.52668 0.93288 0.84480 0.86398 0.11632 0.20386 0.17363 1.17433 0.81404 0.75203 0.52697 0.93059 0.83627 0.87470 0.10722 0.19940 0.18675 1.17415 0.81430 0.72584 0.71406 0.88506 0.93442 0.93611 0.14270 0.24014 0.24349 1.17458 0.81400 0.81712 0.18748 0.82430 0.86231 0.78618 0.10380 0.06778 0.10471 1.17413 0.81430 0.72792 0.70525 0.92184 0.88895 0.95588 0.18950 0.16312 0.22201 0.51720 0.23279 0.51905 0.24264 0.51726 0.24601 0.51712 0.24660 0.52020 0.23952 0.52019 0.23941 0.51183 0.24116 0.51826 0.25526 0.51216 0.24156 0.51747 0.24439 0.51743 0.24386 0.51412 0.26159 0.51210 0.24988 0.51413 0.26166 0.50695 0.24067 0.50742 0.24410 0.50780 0.24616 -1.5304 0.1980 0.6609 1.6787 -86.0561 -114.7793 -122.9515 -0.3908 -0.9881 -11.8855 21.8729 -6.8503 -15.0226 -0.3908 -0.9881 -11.8855 -28.2958 -5.1690 7.8892 -43.7442 -14.7533 -14.4120 21.2793 1.9467 -2.5064 -12.1981 -11088.2012 -1026.5528 -598.6514 70.6704 101.1507 29.5969 11.9753 -38.0508 -12.8616 -2093.8353 -2259.7241 -259.9397 -96.9215 19.2667 -0.7989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:19,21,16,14,15,17,18,10,11,7,8,12,20,13,9,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:38OO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;;s5;s12;s12;s3;s13s14;s13s15;s12;s1s2;s20;s7;s8;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366483 0.000000 1.467843 2.755393 0.000000 6.435672 6.579214 5.674488 0.000000 7.342527 7.338396 6.403358 1.314058 0.000000 2.424310 3.180607 1.407432 4.269178 5.023277 0.000000 2.807262 3.667602 2.464447 3.716565 4.763659 1.426723 0.000000 3.732804 3.996155 2.457494 3.790692 4.197161 1.431257 2.464328 0.000000 5.076060 5.320989 4.255797 1.422554 2.305865 2.850166 2.460488 2.454774 0.000000 4.200834 4.727252 3.737773 2.410479 3.583327 2.448304 1.401785 2.822632 1.422069 0.000000 4.867483 4.992302 3.736007 2.531149 2.799698 2.456558 2.834251 1.399907 1.425565 2.450078 0.000000 11.463043 11.356488 10.640095 5.032431 4.283818 9.241654 8.737477 8.480620 6.409895 7.381836 7.082027 0.000000 8.675161 8.632580 7.797488 2.308157 1.430652 6.405045 6.008830 5.626861 3.603905 4.718359 4.230174 2.856873 0.000000 11.059504 10.891913 10.101701 4.760770 3.720304 8.735028 8.442914 7.800593 6.007065 7.171130 6.411676 1.418302 2.454949 0.000000 10.565995 10.550866 9.871416 4.198195 3.794088 8.466757 7.790265 7.891649 5.620152 6.398220 6.525038 1.425348 2.448092 2.439757 0.000000 2.452205 3.070280 1.467818 6.636742 7.155516 2.542558 3.834332 2.961880 5.226591 4.989517 4.361380 11.438868 8.583402 10.750109 10.805889 0.000000 9.727723 9.580458 8.728865 3.579907 2.409678 7.376475 7.172870 6.402192 4.715474 5.962042 5.019661 2.460972 1.418903 1.410339 2.816472 9.346360 0.000000 9.167949 9.196685 8.468586 2.797346 2.536784 7.064217 6.396624 6.522950 4.219886 5.010229 5.174761 2.468576 1.425701 2.828936 1.404161 9.419363 2.454078 0.000000 12.954164 12.826688 12.151839 6.523804 5.801307 10.751753 10.212684 9.997816 7.913788 8.842673 8.598917 1.517730 4.374554 2.559582 2.555917 12.956397 3.857091 3.854427 0.000000 1.449607 1.239694 2.455899 6.785642 7.685153 3.124422 3.394959 4.280018 5.493353 4.640957 5.324239 11.716358 8.978725 11.334288 10.814981 3.095531 10.026598 9.440285 13.189638 0.000000 2.401716 2.478574 3.754896 7.797702 8.815188 4.416130 4.343680 5.680928 6.594702 5.537307 6.636931 12.684331 10.034533 12.428450 11.678256 4.440191 11.171086 10.332744 14.122149 1.509801 0.000000 2.462972 3.660659 2.701236 4.580975 5.721498 2.184610 1.092879 3.455104 3.450862 2.170751 3.926984 9.528649 6.888903 9.341176 8.486840 4.158554 8.117935 7.121143 10.971383 3.062775 3.676015 0.000000 4.100065 4.207803 2.699232 4.683719 4.868708 2.195362 3.458926 1.093854 3.441567 3.916307 2.158904 9.102926 6.286904 8.288000 8.645906 2.615226 6.877726 7.316400 10.609468 4.617803 6.095305 4.364657 0.000000 4.857901 5.412975 4.635286 2.575474 3.880840 3.448086 2.176165 3.917419 2.164053 1.095094 3.433033 7.182059 4.755962 7.184811 6.048706 5.966157 6.112384 4.726210 8.574528 5.226105 5.885261 2.516210 5.011018 0.000000 5.849209 5.808182 4.629067 2.777749 2.504559 3.455538 3.928409 2.175608 2.171286 3.434753 1.094401 6.634670 3.868535 5.787826 6.289608 5.018045 4.377559 5.035653 8.131872 6.263679 7.625645 5.021170 2.500190 4.323623 0.000000 11.890972 11.665384 10.865200 5.718674 4.582320 9.528574 9.344623 8.497304 6.888176 8.118200 7.136826 2.177424 3.445319 1.096375 3.436088 11.411075 2.172892 3.925307 2.766428 12.164157 13.311832 10.280674 8.878234 8.200959 6.397234 0.000000 11.073569 11.103327 10.491608 4.880214 4.696039 9.097100 8.284199 8.654889 6.289248 6.882612 7.326229 2.179831 3.442047 3.433020 1.097600 11.514224 3.914069 2.167147 2.749803 11.301410 12.052377 8.874620 9.475265 6.373146 7.199071 4.341751 0.000000 2.509393 3.393152 2.089713 7.624064 8.202981 3.413151 4.550018 4.022927 6.203944 5.817884 5.419352 12.483935 9.627098 11.821124 11.812224 1.101408 10.419738 10.417935 14.001565 3.175761 4.271744 4.647928 3.697978 6.723777 6.103227 12.492951 12.487883 0.000000 2.974786 2.656212 2.155879 6.732518 7.167031 2.917317 4.207708 3.092131 5.364904 5.252838 4.420145 11.412863 8.582484 10.679629 10.834425 1.107345 9.280532 9.467598 12.922483 3.110217 4.530799 4.614628 2.615224 6.246246 4.972564 11.303144 11.572004 1.804511 0.000000 3.337791 4.096499 2.098758 6.593354 6.967593 2.843307 4.211988 2.858105 5.229517 5.210132 4.199510 11.226458 8.392188 10.455722 10.685921 1.103727 9.048717 9.323795 12.737051 4.147664 5.489139 4.690982 2.270693 6.238046 4.701794 11.056460 11.450957 1.779865 1.810783 0.000000 9.579161 9.379070 8.470152 3.876980 2.572155 7.181735 7.193033 6.054853 4.756026 6.115532 4.739066 3.460352 2.163365 2.190914 3.911442 8.928876 1.095229 3.436823 4.748424 9.893402 11.133477 8.206563 6.370442 6.450862 3.912220 2.524281 5.009034 10.014086 8.820314 8.553285 0.000000 8.555610 8.680087 7.995685 2.502154 2.783091 6.610133 5.764611 6.282631 3.854029 4.363067 5.029142 3.467432 2.173198 3.923087 2.186619 9.067802 3.437725 1.094330 4.741383 8.822885 9.605458 6.374515 7.184865 3.894934 5.125109 5.019427 2.519598 10.015509 9.168650 9.063705 4.325988 0.000000 13.330956 13.378218 12.547649 6.922363 6.291226 11.154322 10.552392 10.459950 8.319416 9.174304 9.071160 2.178356 4.880932 3.274083 2.897531 13.408582 4.489481 4.220543 1.106898 13.653706 14.547428 11.264828 11.108672 8.839682 8.657704 3.506634 2.844821 14.429016 13.457694 13.162360 5.400036 4.999748 0.000000 13.273574 13.023675 12.557435 6.911698 6.299052 11.150930 10.539107 10.465012 8.313157 9.157318 9.077100 2.179272 4.885806 3.313945 2.856334 13.401384 4.521433 4.194621 1.106377 13.407553 14.271942 11.248983 11.117161 8.813230 8.670665 3.569644 2.766087 14.442452 13.319455 13.263073 5.444993 4.959038 1.778109 0.000000 13.562857 13.370304 12.679821 7.153989 6.277185 11.293900 10.870032 10.429965 8.496312 9.531708 9.033417 2.180013 4.894714 2.667469 3.476348 13.387132 4.074935 4.647247 1.103352 13.797396 14.800986 11.688437 10.949442 9.360373 8.450019 2.412941 3.820838 14.452148 13.313573 13.111277 4.778854 5.621614 1.785030 1.786085 0.000000 3.246758 2.747978 4.504641 8.672458 9.635896 5.255531 5.321335 6.417312 7.469512 6.492934 7.417670 13.503368 10.860422 13.214084 12.529511 4.912512 11.952830 11.194387 14.937298 2.146507 1.102051 4.732954 6.710474 6.868313 8.350649 14.069944 12.917278 4.633381 4.832695 6.004094 11.874928 10.495814 15.410601 15.055872 15.590908 0.000000 3.023598 2.911112 4.296094 7.482255 8.570701 4.644312 4.253839 5.907800 6.408770 5.262507 6.668788 12.235092 9.696034 12.087548 11.164877 5.187539 10.893601 9.861187 13.631807 2.140615 1.105216 3.507736 6.475361 5.429350 7.679656 13.011723 11.460643 5.179282 5.242003 6.200861 10.955782 9.074085 14.048702 13.713673 14.359036 1.781914 0.000000 2.417104 3.332543 3.881972 8.200550 9.258563 4.686122 4.577951 6.040676 6.976954 5.840620 7.042367 13.149017 10.486374 12.915172 12.110245 4.608898 11.652517 10.755940 14.590024 2.168584 1.099847 3.772564 6.458668 6.150344 8.065761 13.815295 12.460451 4.268044 4.933039 5.584189 11.626905 9.993144 14.946195 14.783606 15.292404 1.808106 1.792895 0.000000 1.0995779 0.0895616 0.0859006 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 9953 LenP2D= 31393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.23D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 227 227 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -932.835440062450 -932.261980095493 0.573459966957 -930.834222007915 1.427758087578 -933.095135888264 -2.260913880349 -933.232199511717 -0.137063623453 -933.240361261332 -0.008161749615 -933.244715608920 -0.004354347588 -933.245507112267 -0.000791503347 -933.245633836694 -0.000126724426 -933.245685260765 -0.000051424072 -933.245728892174 -0.000043631409 -933.245743191909 -0.000014299735 -933.245742961795 0.000000230114 -933.245742596872 0.000000364923 -933.245743366917 -0.000000770045 -933.245743398921 -0.000000032004 -933.245743431611 -0.000000032690 -933.245743435017 -0.000000003406 -933.245743435203 -0.000000000186 -933.245743435229 -0.000000000025 -933.245743435233 -0.000000000004 -933.245743435 21 9.303086775476e+02 -5.198388804318e+03 1.823524346547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.02118405e-01 7.78863593e-02 2.60011605e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011925129 -0.003472970 0.025635723 0.023225170 0.013353321 -0.021755110 0.006869884 0.051591031 0.014248086 -0.005637742 0.029039318 0.024073295 0.010902127 -0.030008101 -0.024315624 -0.010109141 -0.008135533 -0.000332468 0.002328339 -0.008843273 0.008864972 0.002655681 0.010763816 -0.007051003 -0.026538513 0.008209708 0.004783188 -0.002726143 -0.006299321 0.007892582 -0.001577461 0.009307177 -0.003873401 0.015323491 -0.001922660 -0.001183945 0.019251495 -0.007164139 -0.005298374 -0.004737117 -0.004253564 0.004676129 -0.004357384 0.003919621 -0.005173142 -0.002506816 -0.004293332 -0.006848216 -0.000671711 -0.010149583 0.010818863 0.000339069 0.008603875 -0.011952155 0.008335792 -0.002727156 -0.001964230 -0.018239511 -0.042976566 -0.015317460 -0.000053425 -0.005992624 -0.001220703 -0.004570786 -0.002209000 0.002608733 -0.004264708 0.000704284 -0.003733377 0.004190585 -0.002467296 0.003484093 0.004212198 0.002390590 -0.003090676 0.004103365 -0.003070531 0.003668823 0.004393649 0.002832953 -0.003502558 -0.004122269 -0.003054024 0.003314595 -0.002911035 0.005087820 -0.011566597 0.004927111 0.002335215 0.002785743 -0.005297210 -0.002612699 0.002840395 -0.005074978 0.002479038 -0.003371655 0.003814614 0.003014638 -0.004278942 0.006309662 0.004609266 0.004073902 0.003542279 -0.003768383 0.003887893 0.001664145 -0.001608952 -0.003171842 -0.003643186 -0.003010161 0.007222603 -0.007424390 -0.000201803 0.004121858 0.051591031 0.011165411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.310072965674 -933.310093709328 -0.000020743654 -933.310093108099 0.000000601230 -933.310093848468 -0.000000740370 -933.310093861085 -0.000000012617 -933.310093865734 -0.000000004649 -933.310093865925 -0.000000000191 -933.310093866016 -0.000000000090 -933.310093865987 0.000000000029 -933.310093866 9 9.287955383779e+02 -5.114730599864e+03 1.782795727472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 V V V V V V V V V V -18.847396 -18.788220 -14.081848 -14.022145 -14.019269 -10.050658 -9.961196 -9.942092 -9.928193 -9.923966 -9.923812 -9.915774 -9.911601 -9.907630 -9.906964 -9.906129 -9.900903 -9.900833 -9.900492 -9.898216 -9.891565 -1.040733 -0.973642 -0.922755 -0.840275 -0.784040 -0.768684 -0.724741 -0.705782 -0.688311 -0.681364 -0.670692 -0.654237 -0.620108 -0.591828 -0.559647 -0.549521 -0.542029 -0.517061 -0.501295 -0.479716 -0.462159 -0.452855 -0.442754 -0.430088 -0.421734 -0.413601 -0.405323 -0.404443 -0.396968 -0.384734 -0.381789 -0.379988 -0.373099 -0.371304 -0.367819 -0.364759 -0.358689 -0.351316 -0.347706 -0.340890 -0.329499 -0.314983 -0.308532 -0.301434 -0.295556 -0.289353 -0.286053 -0.265488 -0.252174 -0.230735 -0.222634 -0.213412 -0.174652 -0.164921 -0.100460 -0.070637 -0.038244 -0.033129 -0.028233 -0.008396 0.014067 0.068484 0.080139 0.096108 0.097745 0.100112 0.103643 0.107415 0.110990 0.117588 0.123082 0.141167 0.144139 0.148067 0.152449 0.154940 0.156890 0.158741 0.162135 0.165532 0.169710 0.171714 0.179800 0.182403 0.191001 0.197914 0.203812 0.210705 0.213759 0.225860 0.228723 0.238246 0.247339 0.250243 0.253585 0.266954 0.272738 0.280198 0.285215 0.296664 0.297513 0.310845 0.314611 0.318974 0.325150 0.330907 0.340172 0.345426 0.348606 0.353965 0.357450 0.359750 0.369050 0.369761 0.371363 0.380059 0.387541 0.389802 0.396420 0.397119 0.407246 0.411200 0.416918 0.420035 0.424651 0.429327 0.430601 0.435176 0.436956 0.446336 0.453768 0.464046 0.475610 0.485872 0.490719 0.501474 0.507339 0.532721 0.550682 0.568953 0.578986 0.589125 0.600332 0.607976 0.622382 0.627217 0.631214 0.650322 0.653474 0.655781 0.662627 0.669812 0.677060 0.697594 0.718458 0.733296 0.759363 0.771842 0.777031 0.815879 0.828470 0.844840 0.852861 0.882865 0.895132 0.899988 0.928377 0.934615 0.940686 0.965605 0.969378 0.974531 0.980952 0.984723 1.020139 1.036953 1.047146 1.052066 1.057495 1.065742 1.068299 1.084065 1.091670 1.100386 1.102260 1.112691 1.173056 1.185448 1.207971 1.220832 1.234490 1.271462 1.286809 1.332228 1.357621 1.459030 1.468578 1.477638 1.533664 1.574830 1.631260 1.667382 22.286242 22.296755 22.346870 22.536165 22.544847 22.563637 22.573148 22.580806 22.589749 22.617710 22.630696 22.659831 22.707668 22.722865 22.776607 22.784038 31.488486 31.518379 31.610701 41.464786 41.506800 29.116375 29.116628 22.047765 22.045585 22.045585 15.957470 15.956253 15.956757 15.954845 15.954507 15.954908 15.956714 15.954496 15.954427 15.954715 15.954331 15.954360 15.955151 15.955089 15.954549 15.956072 2.436885 2.740463 2.080079 2.087532 1.586356 1.561473 1.694440 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37 38 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.236063 -0.198977 -0.110014 -0.112552 -0.127451 0.475008 -0.340629 -0.363779 0.145849 -0.334016 -0.296716 0.443974 0.165953 -0.399961 -0.331182 -0.655741 -0.343118 -0.299924 -0.807805 0.293268 -0.752786 0.249305 0.234183 0.247554 0.273264 0.230847 0.227387 0.247983 0.256995 0.241445 0.246141 0.271171 0.232750 0.231118 0.224694 0.253025 0.259031 0.259773 0.00000 -1.16438372e+00 1.18084637e-02 2.36775470e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9596 0.0300 0.6018 3.0203 -76.0367 -130.5730 -108.2947 -0.6275 -2.6207 -8.9019 28.9314 -25.6048 -3.3265 -0.6275 -2.6207 -8.9019 -40.7672 -2.2154 12.2567 -3.1011 -28.8303 36.0826 -19.2359 -0.7746 12.0583 33.5492 -11928.0317 -557.7052 -908.9570 -24.6775 -56.3137 -173.2153 123.7260 101.2568 109.2060 -2612.0336 -2283.3169 -248.3603 -186.0321 15.8702 -43.8315 0 -933.3100939 8.642E-9 1.508E-5 21.5097845,-19.0365782,-2.4732063,-0.4665428,-1.9483937,-6.6183178 C01 [X(C16H17N3O2)] -1.1643837 0.0118085 0.2367755 @ -0.000006864 0.000001727 0.000002027 0.000009936 -0.000001603 -0.000003951 0.000007613 -0.000010743 0.000034534 -0.000075518 0.000004178 0.000027089 -0.000017048 0.000002079 0.000013679 -0.000002891 -0.000002382 0.000011624 -0.000002796 0.000002738 0.000000867 0.000001693 0.000002843 -0.000008166 0.000066441 -0.000012044 -0.000021738 0.000000917 0.000001107 0.000003020 -0.000012652 0.000009281 -0.000001204 0.000006201 -0.000014571 0.000006907 0.000000294 -0.000013939 -0.000021052 0.000000600 -0.000002413 0.000014313 -0.000001057 -0.000006605 0.000009126 -0.000004471 -0.000002447 -0.000014500 0.000023278 0.000006602 0.000008509 -0.000007981 0.000007617 0.000014358 0.000004744 -0.000001659 -0.000004255 -0.000013639 0.000005487 -0.000015986 -0.000048930 0.000045408 -0.000012433 0.000002879 -0.000003935 0.000004254 0.000003879 0.000001262 0.000002100 0.000000863 -0.000000174 0.000003235 -0.000001882 -0.000000960 -0.000006184 0.000005253 0.000005065 -0.000016874 0.000006073 0.000002370 -0.000013431 -0.000000586 -0.000000128 0.000005929 -0.000003782 -0.000001129 0.000002948 -0.000002571 0.000001798 0.000006903 0.000004178 0.000001519 -0.000001669 -0.000003171 -0.000002175 -0.000008654 -0.000003819 0.000003179 -0.000007328 -0.000020482 0.000000998 -0.000013324 0.000020260 -0.000001209 -0.000018149 0.000023674 -0.000013954 -0.000000693 0.000017892 -0.000013314 0.000007837 0.000023476 0.000000128 0.000010332 266.19009999999986 AuxInfo=1/0/N:19,21,16,14,15,17,18,10,11,7,8,12,20,13,9,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:38OO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;;s5;s12;s12;s3;s13s14;s13s15;s12;s1s2;s20;s7;s8;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000149417 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:19,21,16,14,15,17,18,10,11,7,8,12,20,13,9,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:38OO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;;s5;s12;s12;s3;s13s14;s13s15;s12;s1s2;s20;s7;s8;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26514.inp" -scrdir="/scratch/" chk=000149417-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149417 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000124 0.000031 0.053011 0.016757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.430834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.8292252501 244 572 244 75 75 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:19,21,16,14,15,17,18,10,11,7,8,12,20,13,9,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:38OO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;;s5;s12;s12;s3;s13s14;s13s15;s12;s1s2;s20;s7;s8;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366483 0.000000 1.467843 2.755392 0.000000 6.435673 6.579214 5.674488 0.000000 7.342527 7.338395 6.403357 1.314058 0.000000 2.424311 3.180607 1.407432 4.269178 5.023276 0.000000 2.807263 3.667602 2.464448 3.716565 4.763658 1.426723 0.000000 3.732805 3.996155 2.457494 3.790692 4.197160 1.431257 2.464328 0.000000 5.076061 5.320989 4.255797 1.422554 2.305865 2.850166 2.460488 2.454774 0.000000 4.200834 4.727252 3.737773 2.410480 3.583327 2.448304 1.401785 2.822632 1.422070 0.000000 4.867483 4.992301 3.736007 2.531149 2.799697 2.456558 2.834251 1.399907 1.425565 2.450077 0.000000 11.463043 11.356487 10.640095 5.032431 4.283819 9.241654 8.737476 8.480620 6.409895 7.381837 7.082026 0.000000 8.675161 8.632580 7.797488 2.308157 1.430653 6.405045 6.008830 5.626861 3.603905 4.718359 4.230174 2.856872 0.000000 11.059504 10.891913 10.101701 4.760770 3.720304 8.735027 8.442914 7.800593 6.007065 7.171130 6.411676 1.418302 2.454949 0.000000 10.565995 10.550865 9.871416 4.198194 3.794088 8.466756 7.790265 7.891649 5.620151 6.398220 6.525038 1.425348 2.448092 2.439757 0.000000 2.452205 3.070280 1.467817 6.636743 7.155516 2.542558 3.834332 2.961881 5.226592 4.989517 4.361381 11.438868 8.583403 10.750109 10.805889 0.000000 9.727723 9.580458 8.728865 3.579907 2.409678 7.376475 7.172869 6.402191 4.715474 5.962042 5.019661 2.460972 1.418902 1.410340 2.816472 9.346360 0.000000 9.167949 9.196684 8.468586 2.797346 2.536785 7.064216 6.396624 6.522949 4.219886 5.010229 5.174761 2.468576 1.425701 2.828936 1.404161 9.419363 2.454078 0.000000 12.954164 12.826688 12.151840 6.523803 5.801308 10.751753 10.212684 9.997816 7.913788 8.842674 8.598917 1.517730 4.374554 2.559582 2.555917 12.956398 3.857092 3.854427 0.000000 1.449607 1.239694 2.455899 6.785643 7.685153 3.124423 3.394960 4.280018 5.493353 4.640957 5.324239 11.716358 8.978725 11.334288 10.814981 3.095531 10.026598 9.440285 13.189638 0.000000 2.401716 2.478574 3.754896 7.797702 8.815187 4.416130 4.343680 5.680928 6.594702 5.537306 6.636931 12.684331 10.034533 12.428450 11.678256 4.440191 11.171085 10.332744 14.122149 1.509801 0.000000 2.462973 3.660658 2.701236 4.580975 5.721498 2.184610 1.092880 3.455104 3.450862 2.170751 3.926984 9.528649 6.888903 9.341176 8.486839 4.158554 8.117935 7.121143 10.971383 3.062776 3.676015 0.000000 4.100065 4.207803 2.699232 4.683719 4.868707 2.195362 3.458926 1.093854 3.441567 3.916307 2.158905 9.102926 6.286904 8.288000 8.645906 2.615226 6.877725 7.316400 10.609468 4.617803 6.095305 4.364657 0.000000 4.857902 5.412975 4.635286 2.575474 3.880840 3.448087 2.176166 3.917419 2.164053 1.095094 3.433033 7.182058 4.755962 7.184810 6.048705 5.966157 6.112383 4.726210 8.574528 5.226106 5.885261 2.516210 5.011018 0.000000 5.849210 5.808181 4.629067 2.777749 2.504558 3.455537 3.928408 2.175607 2.171286 3.434753 1.094401 6.634670 3.868536 5.787826 6.289608 5.018045 4.377559 5.035653 8.131873 6.263679 7.625645 5.021170 2.500190 4.323623 0.000000 11.890972 11.665383 10.865200 5.718674 4.582320 9.528573 9.344622 8.497303 6.888175 8.118200 7.136825 2.177424 3.445319 1.096375 3.436089 11.411075 2.172892 3.925307 2.766429 12.164157 13.311832 10.280673 8.878233 8.200959 6.397234 0.000000 11.073569 11.103326 10.491608 4.880214 4.696039 9.097100 8.284198 8.654889 6.289248 6.882612 7.326228 2.179832 3.442047 3.433020 1.097600 11.514225 3.914069 2.167147 2.749803 11.301411 12.052377 8.874620 9.475265 6.373146 7.199072 4.341751 0.000000 2.509393 3.393153 2.089714 7.624065 8.202981 3.413152 4.550019 4.022928 6.203945 5.817884 5.419353 12.483936 9.627099 11.821124 11.812224 1.101408 10.419739 10.417935 14.001565 3.175761 4.271745 4.647929 3.697979 6.723778 6.103227 12.492951 12.487884 0.000000 2.974787 2.656212 2.155879 6.732518 7.167031 2.917318 4.207709 3.092132 5.364904 5.252838 4.420145 11.412863 8.582485 10.679629 10.834425 1.107346 9.280532 9.467599 12.922484 3.110217 4.530799 4.614629 2.615224 6.246247 4.972564 11.303144 11.572005 1.804512 0.000000 3.337791 4.096499 2.098757 6.593355 6.967592 2.843307 4.211988 2.858105 5.229517 5.210132 4.199511 11.226458 8.392188 10.455722 10.685921 1.103727 9.048717 9.323795 12.737051 4.147663 5.489139 4.690982 2.270693 6.238047 4.701794 11.056459 11.450958 1.779865 1.810783 0.000000 9.579161 9.379069 8.470152 3.876980 2.572155 7.181734 7.193033 6.054853 4.756026 6.115532 4.739066 3.460352 2.163365 2.190915 3.911443 8.928876 1.095230 3.436824 4.748425 9.893402 11.133477 8.206562 6.370442 6.450862 3.912220 2.524281 5.009035 10.014086 8.820314 8.553284 0.000000 8.555610 8.680086 7.995685 2.502153 2.783091 6.610132 5.764610 6.282630 3.854028 4.363067 5.029141 3.467433 2.173198 3.923087 2.186618 9.067802 3.437725 1.094330 4.741383 8.822885 9.605458 6.374514 7.184864 3.894933 5.125109 5.019427 2.519598 10.015510 9.168650 9.063704 4.325989 0.000000 13.330957 13.378217 12.547649 6.922362 6.291227 11.154321 10.552391 10.459950 8.319416 9.174304 9.071159 2.178356 4.880932 3.274083 2.897531 13.408582 4.489481 4.220543 1.106898 13.653707 14.547428 11.264828 11.108672 8.839681 8.657704 3.506633 2.844821 14.429016 13.457694 13.162360 5.400036 4.999748 0.000000 13.273574 13.023675 12.557436 6.911698 6.299053 11.150930 10.539107 10.465012 8.313158 9.157319 9.077100 2.179272 4.885806 3.313945 2.856335 13.401385 4.521433 4.194622 1.106376 13.407554 14.271942 11.248983 11.117161 8.813230 8.670665 3.569644 2.766087 14.442453 13.319456 13.263073 5.444993 4.959039 1.778109 0.000000 13.562857 13.370303 12.679821 7.153988 6.277185 11.293900 10.870031 10.429964 8.496311 9.531708 9.033416 2.180013 4.894714 2.667469 3.476349 13.387132 4.074934 4.647247 1.103352 13.797396 14.800985 11.688437 10.949442 9.360372 8.450019 2.412941 3.820838 14.452148 13.313573 13.111277 4.778854 5.621614 1.785030 1.786085 0.000000 3.246757 2.747978 4.504640 8.672458 9.635896 5.255532 5.321335 6.417312 7.469512 6.492934 7.417670 13.503368 10.860423 13.214084 12.529510 4.912511 11.952830 11.194387 14.937298 2.146507 1.102051 4.732955 6.710474 6.868313 8.350649 14.069944 12.917278 4.633381 4.832695 6.004094 11.874928 10.495814 15.410601 15.055872 15.590908 0.000000 3.023599 2.911112 4.296094 7.482255 8.570700 4.644312 4.253840 5.907800 6.408770 5.262507 6.668788 12.235092 9.696034 12.087548 11.164877 5.187539 10.893601 9.861186 13.631807 2.140615 1.105216 3.507737 6.475361 5.429350 7.679656 13.011722 11.460642 5.179283 5.242004 6.200861 10.955781 9.074085 14.048702 13.713673 14.359036 1.781915 0.000000 2.417104 3.332543 3.881972 8.200550 9.258563 4.686123 4.577951 6.040676 6.976954 5.840620 7.042367 13.149017 10.486374 12.915173 12.110245 4.608898 11.652517 10.755940 14.590024 2.168584 1.099847 3.772564 6.458668 6.150345 8.065761 13.815295 12.460451 4.268044 4.933039 5.584189 11.626905 9.993144 14.946195 14.783607 15.292404 1.808107 1.792896 0.000000 C16H17N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:19,21,16,14,15,17,18,10,11,7,8,12,20,13,9,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:38OO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s6;s6;s4;s7s9;s8s9;;s5;s12;s12;s3;s13s14;s13s15;s12;s1s2;s20;s7;s8;s10;s11;s14;s15;s16;s16;s16;s17;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0995779 0.0895616 0.0859006 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= 12880 NPrTT= 66195 LenC2= 9953 LenP2D= 31393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.23D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -932.928371346720 -932.770204670978 0.158166675742 -933.143540722624 -0.373336051646 -933.012671350259 0.130869372365 -933.273703886347 -0.261032536088 -933.306947411923 -0.033243525575 -933.308970298751 -0.002022886828 -933.309808514016 -0.000838215265 -933.310036125286 -0.000227611270 -933.310047638361 -0.000011513075 -933.310059177897 -0.000011539536 -933.310054955276 0.000004222621 -933.310059754842 -0.000004799566 -933.310059821212 -0.000000066370 -933.310059842043 -0.000000020831 -933.310059857481 -0.000000015438 -933.310059858229 -0.000000000749 -933.310059858228 0.000000000001 -933.310059858250 -0.000000000022 -933.310059858 19 9.287957768733e+02 -5.114731383301e+03 1.782796321320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085357. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.65D+03 4.80D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 7.45D+02 5.00D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.03D+00 1.84D-01. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.44D-03 3.20D-03. 83 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.88D-07 3.99D-05. 10 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.45D-11 6.44D-07. 1 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.97D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 550 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 539.992 9.518 188.659 -17.875 16.851 113.016 1050.000 12.520 381.660 -81.469 59.003 212.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2673.300S 2017-07-30T17:47:53.000+02:00 -18.84739 -18.78821 -14.08185 -14.02214 -14.01926 -10.05064 -9.96120 -9.94209 -9.92819 -9.92396 -9.92380 -9.91577 -9.91159 -9.90763 -9.90696 -9.90612 -9.90089 -9.90083 -9.90049 -9.89821 -9.89156 -1.04072 -0.97363 -0.92275 -0.84027 -0.78403 -0.76868 -0.72474 -0.70578 -0.68831 -0.68136 -0.67069 -0.65423 -0.62011 -0.59182 -0.55964 -0.54952 -0.54203 -0.51706 -0.50129 -0.47971 -0.46215 -0.45285 -0.44275 -0.43008 -0.42173 -0.41360 -0.40532 -0.40444 -0.39697 -0.38473 -0.38179 -0.37999 -0.37310 -0.37130 -0.36782 -0.36475 -0.35868 -0.35131 -0.34770 -0.34089 -0.32949 -0.31498 -0.30853 -0.30143 -0.29555 -0.28935 -0.28605 -0.26548 -0.25217 -0.23073 -0.22263 -0.21341 -0.17465 -0.16492 -0.10046 -0.07062 -0.03824 -0.03312 -0.02823 -0.00839 0.01407 0.06850 0.08015 0.09611 0.09775 0.10012 0.10365 0.10742 0.11100 0.11759 0.12308 0.14118 0.14416 0.14807 0.15246 0.15495 0.15690 0.15876 0.16214 0.16553 0.16971 0.17172 0.17983 0.18243 0.19102 0.19794 0.20384 0.21072 0.21377 0.22587 0.22875 0.23826 0.24735 0.25026 0.25359 0.26697 0.27275 0.28022 0.28524 0.29667 0.29756 0.31087 0.31463 0.31897 0.32514 0.33095 0.34021 0.34545 0.34863 0.35399 0.35745 0.35976 0.36906 0.36978 0.37139 0.38010 0.38757 0.38984 0.39645 0.39712 0.40725 0.41124 0.41695 0.42007 0.42468 0.42935 0.43061 0.43520 0.43696 0.44633 0.45376 0.46406 0.47563 0.48586 0.49072 0.50147 0.50734 0.53270 0.55067 0.56897 0.57900 0.58910 0.60035 0.60800 0.62238 0.62718 0.63121 0.65031 0.65348 0.65578 0.66265 0.66981 0.67708 0.69762 0.71848 0.73328 0.75936 0.77184 0.77701 0.81589 0.82847 0.84485 0.85286 0.88286 0.89513 0.89998 0.92835 0.93461 0.94067 0.96560 0.96938 0.97453 0.98096 0.98472 1.02016 1.03700 1.04716 1.05206 1.05751 1.06575 1.06831 1.08407 1.09169 1.10040 1.10227 1.11269 1.17310 1.18548 1.20800 1.22084 1.23453 1.27146 1.28682 1.33225 1.35766 1.45903 1.46857 1.47764 1.53367 1.57486 1.63127 1.66740 22.28625 22.29676 22.34688 22.53616 22.54485 22.56364 22.57316 22.58082 22.58976 22.61772 22.63070 22.65984 22.70768 22.72287 22.77661 22.78405 31.48849 31.51838 31.61071 41.46480 41.50681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.236094 -0.199064 -0.109983 -0.112640 -0.127535 0.474769 -0.340679 -0.363724 0.146076 -0.334027 -0.296768 0.443939 0.166152 -0.399972 -0.331154 -0.655808 -0.343149 -0.299975 -0.807787 0.293454 -0.752790 0.249386 0.234203 0.247572 0.273247 0.230845 0.227383 0.248010 0.257011 0.241453 0.246159 0.271154 0.232746 0.231110 0.224681 0.253010 0.259025 0.259762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C C C C C C C C C -0.236094 -0.199064 -0.109983 -0.112640 -0.127535 0.474769 -0.091293 -0.129521 0.146076 -0.086455 -0.023521 0.443939 0.166152 -0.169127 -0.103771 0.090666 -0.096990 -0.028821 -0.119250 0.293454 0.019007 0.00000 1.16762132e+00 -1.78209764e-01 -1.28407117e-01 5.39992353e+02 9.51848029e+00 1.88659281e+02 -1.78752326e+01 1.68512176e+01 1.13015685e+02 -5.0005 -2.5333 0.0004 0.0006 0.0011 6.0838 22.4481 26.5424 42.1157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4390 26.3208 42.0807 45.0419 49.1978 59.1782 65.4657 80.5013 87.6957 137.1383 157.8587 180.1718 199.1599 201.2265 223.6350 273.3674 291.8039 322.9119 339.6665 351.5411 372.4848 389.3936 414.1052 425.0862 462.5965 480.0713 505.5388 522.7109 546.1766 555.7566 589.0221 620.5210 628.5027 639.0070 718.7709 721.2108 736.8489 743.8553 767.2960 816.2897 825.3696 835.7068 844.2890 850.2186 889.8680 899.7659 967.4692 970.1549 979.5604 980.7366 984.8301 989.5158 991.2844 1003.3307 1036.6109 1045.4295 1077.2172 1099.3403 1109.7120 1113.8400 1133.6296 1142.3899 1159.5196 1172.3240 1195.5371 1220.2678 1248.1134 1295.6674 1299.4345 1331.9880 1344.1981 1370.3869 1378.3984 1382.7816 1397.3336 1417.5041 1427.4638 1444.7160 1451.4327 1455.4711 1467.0556 1469.3220 1473.7513 1478.7601 1485.8257 1495.2474 1559.0455 1575.7529 1612.8705 1614.0611 1697.7388 2972.0291 2974.4305 3007.2945 3050.8315 3069.8267 3085.5396 3100.1241 3111.5814 3116.7103 3127.4673 3138.8078 3149.3681 3150.2803 3157.7541 3164.1781 3169.7263 3178.2826 5.3434 3.6856 1.4173 2.2912 3.5669 1.4663 4.8182 2.5735 3.4289 3.2296 4.6695 5.0057 2.9280 5.0906 1.8941 2.4753 5.6026 3.6171 4.0955 3.5155 4.6252 4.5707 3.0421 3.4388 4.2035 4.7344 2.7889 5.5328 2.7398 3.8829 4.3465 5.9586 6.4772 6.6172 4.7965 3.3350 4.2364 5.2066 5.1044 1.3434 5.3374 1.5001 1.5249 1.3123 4.6975 7.3203 1.3489 1.3672 2.3618 1.3555 1.4309 1.3506 2.6731 2.6250 1.6159 1.5617 3.6007 1.5135 1.3420 1.2868 2.0289 2.0083 1.2679 1.9445 1.5968 2.7535 3.1887 1.3267 1.3568 3.8469 6.3927 4.8434 5.6141 1.2157 1.2622 3.7829 1.2273 3.6466 1.0545 1.0502 1.0684 1.0475 1.1408 1.2986 2.0475 2.3235 7.4363 6.1741 6.3982 6.4327 11.0203 1.0376 1.0375 1.0372 1.0971 1.0983 1.0985 1.0956 1.0989 1.0896 1.0885 1.1019 1.0878 1.0878 1.0955 1.0942 1.0959 1.0957 0.0016 0.0015 0.0015 0.0027 0.0051 0.0030 0.0122 0.0098 0.0155 0.0358 0.0686 0.0957 0.0684 0.1214 0.0558 0.1090 0.2811 0.2222 0.2784 0.2560 0.3781 0.4083 0.3074 0.3661 0.5300 0.6429 0.4200 0.8907 0.4815 0.7066 0.8885 1.3518 1.5075 1.5920 1.4600 1.0221 1.3552 1.6974 1.7706 0.5274 2.1423 0.6173 0.6404 0.5589 2.1916 3.4917 0.7439 0.7582 1.3352 0.7682 0.8177 0.7792 1.5476 1.5569 1.0230 1.0056 2.4618 1.0777 0.9737 0.9406 1.5362 1.5442 1.0044 1.5746 1.3447 2.4157 2.9267 1.3122 1.3498 4.0213 6.8056 5.3590 6.2846 1.3696 1.4520 4.4784 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