Gaussian 09 GINC-KIMIK2029 CBGUSER 000052998 EM64L-G09RevD.01 18-May-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 336.2385999999998 0 1 AuxInfo=1/0/N:23,24,16,15,14,13,22,20,21,12,11,19,18,17,9,10,8,7,4,6,5,2,3,1/E:(1,2)(8,9)(15,16)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1OO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s12;s13;s14s15;s5s7s8;s8s9s10;s4s6s12;s9;s10;s20s21;s20;s21;s13;s7;s14;s15;s16;s8;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24084.inp" -scrdir="/scratch/" chk=000052998.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 000052998 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 32 16 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 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 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 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 20 20 21 21 22 23 23 23 24 24 24 2 3 7 11 19 38 17 19 17 26 17 18 30 18 20 18 21 12 13 14 19 15 25 16 27 16 28 29 22 23 22 24 31 32 33 34 35 36 37 1.4553 1.455 1.7133 1.7509 1.3603 0.981 1.2249 1.2338 1.4347 1.0279 1.3841 1.4143 1.0163 1.3419 1.3492 1.3419 1.3493 1.395 1.3948 1.3949 1.457 1.3949 1.0861 1.3949 1.087 1.3948 1.0861 1.086 1.3798 1.4919 1.3799 1.492 1.0832 1.095 1.0947 1.0947 1.0946 1.0951 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 19 1 1 17 17 17 18 18 18 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 5 5 7 8 8 9 4 4 6 9 9 22 10 10 22 20 20 21 20 20 20 32 32 33 21 21 21 35 35 36 1 1 1 1 1 1 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 7 11 7 11 11 38 17 26 26 18 30 30 20 21 12 13 13 14 19 19 15 25 25 16 27 27 16 28 28 15 29 29 7 8 8 9 10 10 6 12 12 22 23 23 22 24 24 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.7855 108.9344 108.7608 108.832 107.4128 101.5811 111.8491 125.255 116.7025 117.5875 128.0043 117.3923 114.6034 114.5414 114.526 121.3663 118.6402 119.9934 119.9979 121.5835 118.4186 120.0104 121.8085 118.1809 119.999 120.7188 119.2822 119.9931 120.0259 119.981 120.0061 120.0045 119.9894 121.6202 126.909 111.4708 116.1295 116.0882 127.7823 122.2978 112.3752 125.327 123.7547 116.6888 119.5565 123.7624 116.7438 119.4938 115.6333 122.1825 122.1842 111.0665 110.3548 110.362 107.9483 107.9477 109.0821 110.363 111.0388 110.3647 107.9515 109.0997 107.9441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2 2 3 3 11 11 2 2 3 3 7 7 38 38 1 1 26 26 18 18 30 30 17 17 30 30 20 20 18 18 21 21 18 18 1 1 13 13 1 1 12 12 11 11 19 19 11 11 14 14 11 11 25 25 12 12 27 27 13 13 28 28 9 9 23 23 9 9 9 22 22 22 10 10 24 24 10 10 10 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 19 19 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 18 18 21 21 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 17 26 17 26 17 26 12 13 12 13 12 13 6 12 5 8 5 8 5 7 5 7 9 10 9 10 8 10 22 23 8 9 22 24 14 19 14 19 15 25 15 25 16 27 16 27 4 6 4 6 16 28 16 28 15 29 15 29 14 29 14 29 21 31 21 31 32 33 34 32 33 34 20 31 20 31 35 36 37 35 36 37 -54.6656 133.2909 173.1227 1.0793 60.0038 -112.0397 -175.1923 4.8012 -44.17 135.8235 70.0096 -109.9968 -0.1862 179.8666 3.1554 -176.7376 175.1352 -4.7578 0.0002 179.8862 -179.9591 -0.073 -179.9112 0.0237 0.049 179.9839 179.946 0.02 -0.0027 -179.9291 -179.9439 -0.0179 -0.0017 179.9238 179.9811 -0.0236 -0.0123 179.983 -179.971 0.183 0.0227 -179.8234 -0.0004 179.9928 -179.9959 -0.0027 -90.0525 90.0023 89.9429 -90.0023 -0.0203 -179.9521 179.8313 -0.1005 0.0028 179.9818 -179.9905 -0.0115 0.0075 -179.9714 179.9394 -0.0395 -0.0135 -179.9619 179.9108 -0.0375 -0.1532 119.5252 -119.8356 179.9172 -60.4045 60.2348 0.0159 179.9643 -179.9077 0.0407 -119.5225 0.1474 119.8091 60.4064 -179.9237 -60.262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 228 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= 15576 NPrTT= 79946 LenC2= 12896 LenP2D= 39647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.49D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00043 0.00151 0.00408 0.00507 0.00707 0.00992 0.01242 0.01417 0.01629 0.01805 0.01906 0.01933 0.02048 0.02118 0.02128 0.02150 0.02163 0.02171 0.02182 0.02208 0.02298 0.02368 0.02412 0.02564 0.04256 0.04587 0.05195 0.05637 0.06559 0.07166 0.07403 0.07613 0.09796 0.10739 0.12845 0.13678 0.14379 0.14965 0.15766 0.15866 0.15916 0.15970 0.15996 0.16005 0.16017 0.16052 0.16157 0.16174 0.16442 0.17658 0.19513 0.21312 0.21780 0.22031 0.22230 0.22664 0.23117 0.23908 0.24171 0.24474 0.24806 0.25015 0.25157 0.25501 0.25704 0.26190 0.27091 0.28408 0.28980 0.33320 0.34045 0.34132 0.34178 0.34265 0.34321 0.34403 0.35128 0.35199 0.35264 0.35290 0.35380 0.35543 0.36559 0.38763 0.39724 0.42370 0.42581 0.43495 0.44203 0.44500 0.44994 0.45603 0.46343 0.46438 0.47044 0.47549 0.48446 0.49471 0.51518 0.52524 0.54756 0.55936 0.56108 0.61373 0.86213 0.88146 0.94672 RFO step: Lambda=-2.29041453D-07. 1 2 3 0.00242270 0.00000468 0.00000000 0.00000303 0.00000126 0.00000126 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 D80 D81 D82 3.05039 3.05917 3.47463 3.62926 2.64969 1.88136 2.36599 2.36199 2.67900 1.94012 2.67079 2.65732 1.93479 2.58995 2.58613 2.56642 2.59100 2.67171 2.64820 2.68698 2.82590 2.67065 2.06748 2.66357 2.06856 2.67015 2.06807 2.06857 2.68082 2.85178 2.67946 2.85079 2.06469 2.08767 2.08253 2.08766 2.08279 2.08779 2.08712 2.09724 1.88397 1.86849 1.82088 1.93589 1.84072 1.89044 2.09813 1.93996 2.13403 2.23284 2.05839 1.98100 2.03028 2.02515 2.14921 1.97680 2.15260 2.04003 2.22089 2.02222 2.06872 2.08586 2.12857 2.11193 2.05749 2.11375 2.09351 2.08604 2.10360 2.09890 2.08795 2.09633 2.16096 2.21726 1.90422 1.97369 2.08692 2.22210 2.12397 1.98121 2.17546 2.10587 2.03479 2.14252 2.11367 2.02708 2.14241 2.06873 2.10710 2.10731 1.92383 1.95012 1.92229 1.90149 1.86341 1.90045 1.95279 1.92145 1.91750 1.90355 1.90528 1.86090 -0.91649 2.70336 3.11714 0.45381 1.07620 -1.58713 -2.86654 0.17548 -0.54806 2.49395 1.41324 -1.82793 -0.14953 3.06538 -0.15502 2.94783 2.45413 -0.72621 -0.36168 2.82024 2.61006 -0.49120 2.88326 -0.28916 -0.09476 3.01601 3.13100 0.02312 0.00760 -3.13859 3.14129 -0.03596 0.01812 -3.13061 2.99718 -0.15491 -0.03488 3.09622 -3.03219 0.10029 0.00960 -3.14110 0.03238 -3.11417 -3.09993 0.03671 -0.60125 2.61617 2.52994 -0.53582 0.01902 -3.13152 -3.11323 0.01942 -0.00561 3.13378 3.14110 -0.00270 -0.02095 3.12285 3.12968 -0.00970 -0.02210 3.12953 3.12438 -0.00718 1.02018 3.13713 -1.03149 -2.12612 -0.00917 2.10540 0.00863 3.14018 -3.12534 0.00621 3.12879 -1.03468 1.00962 -0.02007 2.09965 -2.13924 -0.00003 0.00003 -0.00004 -0.00004 -0.00007 0.00002 -0.00003 0.00004 0.00002 0.00002 0.00001 0.00002 0.00001 0.00013 -0.00007 -0.00009 0.00010 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00000 -0.00010 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00007 -0.00008 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 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-0.00142 -0.00151 -0.00143 -0.00120 -0.00112 0.00061 0.00022 0.00047 0.00007 0.00031 -0.00009 -0.00010 0.00002 0.00135 0.00145 0.00129 0.00139 0.00371 0.00361 0.00175 0.00165 -0.00165 -0.00165 0.00021 0.00021 0.00047 0.00045 0.00000 0.00048 -0.00033 -0.00033 -0.00025 0.00000 -0.00047 -0.00045 -0.00005 -0.00002 0.00046 0.00041 0.00005 -0.00001 0.00006 0.00007 0.00004 0.00004 -0.00061 -0.00049 -0.00058 -0.00046 -0.00006 -0.00005 0.00000 0.00001 -0.00008 -0.00002 -0.00008 -0.00002 0.00007 0.00002 0.00006 0.00000 -0.00052 -0.00053 -0.00103 -0.00104 -0.00611 -0.00653 -0.00694 -0.00562 -0.00604 -0.00644 0.00065 0.00066 0.00039 0.00040 0.00170 0.00169 0.00138 0.00195 0.00194 0.00164 3.05037 3.05922 3.47424 3.62872 2.64960 1.88138 2.36598 2.36201 2.67912 1.94016 2.67067 2.65740 1.93481 2.59041 2.58581 2.56607 2.59135 2.67171 2.64819 2.68698 2.82595 2.67061 2.06748 2.66355 2.06856 2.67013 2.06806 2.06857 2.68115 2.85184 2.67908 2.85074 2.06474 2.08761 2.08266 2.08762 2.08274 2.08781 2.08715 2.09729 1.88406 1.86857 1.82071 1.93554 1.84108 1.89047 2.09811 1.93999 2.13399 2.23286 2.05841 1.98070 2.03022 2.02521 2.14897 1.97701 2.15261 2.04001 2.22098 2.02216 2.06873 2.08578 2.12864 2.11193 2.05750 2.11374 2.09350 2.08607 2.10359 2.09892 2.08794 2.09633 2.16079 2.21737 1.90429 1.97331 2.08733 2.22207 2.12396 1.98132 2.17535 2.10593 2.03536 2.14189 2.11364 2.02690 2.14262 2.06873 2.10701 2.10740 1.92363 1.95003 1.92237 1.90132 1.86413 1.90013 1.95295 1.92111 1.91760 1.90364 1.90538 1.86076 -0.91799 2.70193 3.11563 0.45237 1.07500 -1.58826 -2.86592 0.17569 -0.54759 2.49402 1.41354 -1.82802 -0.14963 3.06540 -0.15368 2.94928 2.45541 -0.72482 -0.35797 2.82385 2.61182 -0.48955 2.88161 -0.29080 -0.09455 3.01622 3.13146 0.02357 0.00760 -3.13811 3.14097 -0.03628 0.01787 -3.13062 2.99670 -0.15535 -0.03493 3.09620 -3.03173 0.10070 0.00965 -3.14111 0.03244 -3.11410 -3.09990 0.03675 -0.60186 2.61569 2.52936 -0.53628 0.01896 -3.13156 -3.11323 0.01943 -0.00569 3.13376 3.14102 -0.00272 -0.02088 3.12287 3.12974 -0.00970 -0.02262 3.12900 3.12335 -0.00822 1.01407 3.13060 -1.03843 -2.13173 -0.01521 2.09896 0.00928 3.14085 -3.12495 0.00661 3.13049 -1.03299 1.01100 -0.01812 2.10159 -2.13760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000025 0.009669 0.002423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.234570e-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 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 20 20 21 21 22 23 23 23 24 24 24 2 3 7 11 19 38 17 19 17 26 17 18 30 18 20 18 21 12 13 14 19 15 25 16 27 16 28 29 22 23 22 24 31 32 33 34 35 36 37 1.6142 1.6188 1.8387 1.9205 1.4022 0.9956 1.252 1.2499 1.4177 1.0267 1.4133 1.4062 1.0238 1.3705 1.3685 1.3581 1.3711 1.4138 1.4014 1.4219 1.4954 1.4132 1.0941 1.4095 1.0946 1.413 1.0944 1.0946 1.4186 1.5091 1.4179 1.5086 1.0926 1.1047 1.102 1.1047 1.1022 1.1048 1.1045 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 19 1 1 17 17 17 18 18 18 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 5 5 7 8 8 9 4 4 6 9 9 22 10 10 22 20 20 21 20 20 20 32 32 33 21 21 21 35 35 36 1 1 1 1 1 1 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 7 11 7 11 11 38 17 26 26 18 30 30 20 21 12 13 13 14 19 19 15 25 25 16 27 27 16 28 28 15 29 29 7 8 8 9 10 10 6 12 12 22 23 23 22 24 24 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 120.1631 107.9434 107.0566 104.3287 110.9183 105.4656 108.3144 120.2137 111.1515 122.2711 127.9322 117.9371 113.5027 116.3265 116.0325 123.1409 113.2625 123.3349 116.8853 127.2474 115.8648 118.529 119.5109 121.9579 121.0046 117.8856 121.1091 119.9492 119.5214 120.5274 120.2582 119.6306 120.111 123.814 127.0398 109.1038 113.0838 119.5715 127.3172 121.6945 113.5147 124.6447 120.6573 116.5847 122.7575 121.1045 116.143 122.7512 118.5297 120.7278 120.7399 110.2272 111.7336 110.1391 108.9474 106.7653 108.8877 111.8865 110.0907 109.8646 109.0654 109.1643 106.6218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 2 2 3 3 11 11 2 2 3 3 7 7 38 38 1 1 26 26 18 18 30 30 17 17 30 30 20 20 18 18 21 21 18 18 1 1 13 13 1 1 12 12 11 11 19 19 11 11 14 14 11 11 25 25 12 12 27 27 13 13 28 28 9 9 23 23 9 9 9 22 22 22 10 10 24 24 10 10 10 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 19 19 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 18 18 21 21 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 17 26 17 26 17 26 12 13 12 13 12 13 6 12 5 8 5 8 5 7 5 7 9 10 9 10 8 10 22 23 8 9 22 24 14 19 14 19 15 25 15 25 16 27 16 27 4 6 4 6 16 28 16 28 15 29 15 29 14 29 14 29 21 31 21 31 32 33 34 32 33 34 20 31 20 31 35 36 37 35 36 -52.5111 154.891 178.5991 26.0012 61.6618 -90.9361 -164.2405 10.0541 -31.4017 142.8929 80.9725 -104.7329 -8.5674 175.6333 -8.8822 168.8981 140.611 -41.6087 -20.7225 161.588 149.5456 -28.1439 165.1986 -16.5674 -5.4291 172.8049 179.393 1.3244 0.4355 -179.828 179.9828 -2.0601 1.0381 -179.371 171.7256 -8.8755 -1.9984 177.4004 -173.7319 5.7461 0.55 -179.972 1.8551 -178.4287 -177.6131 2.1031 -34.4491 149.8956 144.955 -30.7002 1.0897 -179.4227 -178.3749 1.1127 -0.3214 179.5524 179.9716 -0.1546 -1.2004 178.9264 179.3172 -0.556 -1.2664 179.3086 179.0139 -0.4111 58.452 179.7441 -59.1001 -121.8175 -0.5254 120.6303 0.4944 179.9193 -179.0689 0.356 179.2667 -59.2827 57.8471 -1.1498 120.3008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.2385999999998 AuxInfo=1/0/N:23,24,16,15,14,13,22,20,21,12,11,19,18,17,9,10,8,7,4,6,5,2,3,1/E:(1,2)(8,9)(15,16)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1OO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s12;s13;s14s15;s5s7s8;s8s9s10;s4s6s12;s9;s10;s20s21;s20;s21;s13;s7;s14;s15;s16;s8;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455307 0.000000 1.455019 2.517689 0.000000 3.575582 4.977417 3.582943 0.000000 3.087113 3.131879 4.459172 4.456135 0.000000 3.604478 4.985239 2.870169 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74090 1.22757 0.97525 1.00577 1.14923 0.40175 1.79714 1.80083 1.80063 0.20900 0.20712 0.20772 0.71261 0.76614 0.75904 0.41326 0.28808 0.39594 1.13257 0.85898 0.96350 1.01857 1.22047 1.13574 1.04062 0.43395 0.38202 0.32030 1.13258 0.85898 0.96139 1.02902 1.07944 1.06930 1.24833 0.35685 0.32896 0.45829 1.13230 0.85942 0.95290 0.86734 1.14401 1.08980 1.24048 0.34010 0.28524 0.48141 1.13249 0.85917 0.97792 0.83936 1.28927 1.04830 1.06182 0.40479 0.19575 0.36493 1.13255 0.85910 0.98094 0.85714 1.14966 1.19790 1.02646 0.30205 0.31627 0.35034 1.15921 0.83100 0.80675 0.84234 0.93855 0.96958 1.20262 0.23001 0.25607 0.51778 1.15909 0.83117 0.82662 0.71015 0.98539 0.99619 1.16429 0.14496 0.14037 0.43960 1.15967 0.83035 0.88566 0.71604 0.93609 1.13723 0.89176 -0.04434 0.27922 0.25678 1.15973 0.83022 0.89498 0.72887 1.05121 1.00811 0.89256 0.12231 0.02040 0.27014 1.17422 0.81374 0.74450 0.55779 0.86054 0.93001 0.88112 0.26427 0.04506 0.01735 1.17422 0.81382 0.76234 0.33399 0.82104 0.91200 0.92217 0.15138 -0.08944 -0.27155 1.17437 0.81397 0.75998 0.52925 0.74878 0.91291 0.96250 0.17172 -0.00383 0.14294 1.17434 0.81401 0.75594 0.53937 0.77927 0.92589 0.93053 0.21945 0.03988 0.17290 1.17438 0.81411 0.75823 0.52088 0.76454 0.95324 0.90742 0.21104 0.15225 -0.04166 1.17440 0.81410 0.76056 0.51784 0.75431 0.93075 0.93346 0.22038 0.02472 0.08878 1.17443 0.81439 0.79523 0.07538 0.84028 0.87268 0.79903 0.08079 0.03490 0.12488 1.17432 0.81426 0.78139 0.25288 0.85064 0.90447 0.81386 0.05039 0.26506 0.17749 1.17450 0.81378 0.80432 0.25811 0.80625 0.93726 0.75134 0.08735 0.16127 0.19670 1.17442 0.81400 0.77675 0.30028 0.87266 0.94894 0.74707 -0.07535 0.03583 0.16841 1.17442 0.81398 0.77952 0.29450 0.87955 0.94922 0.74012 0.01531 -0.07607 0.18781 1.17422 0.81403 0.74809 0.49288 0.93607 0.92572 0.82632 0.22407 0.03264 0.23212 1.17415 0.81427 0.72686 0.70930 0.91447 0.91982 0.92584 0.18855 0.21576 0.19883 1.17414 0.81427 0.72690 0.70953 0.95383 0.87698 0.93057 0.24978 0.15089 0.20126 0.50973 0.19222 0.48568 0.17853 0.51690 0.22313 0.51764 0.23163 0.51834 0.23448 0.49539 0.18927 0.51549 0.22576 0.51007 0.23482 0.51060 0.25500 0.51051 0.25375 0.51088 0.25825 0.50829 0.21979 0.51070 0.25648 0.47703 0.13628 -5.9851 -0.6449 -6.1932 8.6367 -134.3420 -132.2310 -151.5645 -15.1709 -10.9321 1.6615 5.0372 7.1482 -12.1853 -15.1709 -10.9321 1.6615 -289.5017 -27.1001 -92.9976 -16.2516 -112.6406 -76.5224 -13.0943 -2.3045 -30.9883 0.1557 -9043.5580 -1870.3023 -1521.4632 -268.8216 -80.8702 -127.9925 -45.1351 -271.0460 -2.9689 -1947.8345 -1822.9279 -551.7262 7.0427 -78.3674 -42.5784 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 0 336.2385999999998 AuxInfo=1/0/N:23,24,16,15,14,13,22,20,21,12,11,19,18,17,9,10,8,7,4,6,5,2,3,1/E:(1,2)(8,9)(15,16)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1OO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s12;s13;s14s15;s5s7s8;s8s9s10;s4s6s12;s9;s10;s20s21;s20;s21;s13;s7;s14;s15;s16;s8;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614198 0.000000 1.618845 2.802196 0.000000 3.102440 4.708759 2.879521 0.000000 3.095229 3.193576 4.599466 4.566182 0.000000 4.530255 6.010975 4.064231 2.317302 6.294541 0.000000 1.838693 2.795564 2.734000 2.977627 2.356452 5.070893 0.000000 4.042710 4.518203 5.014982 4.614812 2.386806 6.816824 2.306238 0.000000 6.349016 6.695416 7.232559 6.593935 4.326462 8.804895 4.587589 2.316684 0.000000 5.716713 6.071196 6.935350 5.969309 2.990201 7.866946 4.255891 2.388877 2.445315 0.000000 1.920522 2.848273 2.920467 3.000765 3.269453 3.701381 2.992070 4.815168 7.069043 5.797125 0.000000 2.942128 4.162775 3.366671 2.423933 4.291854 2.433855 3.744302 5.501769 7.664107 6.359738 1.413809 0.000000 2.788923 2.968823 4.045217 4.360243 3.252307 4.887903 3.839965 5.317655 7.472656 5.923417 1.401365 2.477945 0.000000 4.228779 5.224111 4.719718 3.624915 5.120832 2.901654 5.034127 6.567520 8.624902 7.021509 2.416350 1.421890 2.828887 0.000000 4.128724 4.351110 5.227193 5.108009 4.282789 5.123666 5.096189 6.397530 8.434414 6.609051 2.419268 2.853934 1.413248 2.447515 0.000000 4.697020 5.303147 5.496735 4.811378 5.118836 4.299903 5.591979 6.957622 8.972900 7.134193 2.788055 2.464381 2.446958 1.409501 1.412980 0.000000 2.830909 3.296663 4.064670 3.941941 1.252026 5.972696 1.417665 1.413319 3.668693 2.964477 3.487649 4.343615 3.925988 5.407516 5.067320 5.711665 0.000000 5.332642 5.714521 6.382040 5.669742 3.057458 7.793397 3.655283 1.406192 1.370543 1.358090 5.840727 6.458639 6.175644 7.353953 7.087216 7.634701 2.533430 0.000000 3.401409 4.908485 3.217893 1.402156 5.054639 1.249911 3.876965 5.650837 7.715493 6.750123 2.606604 1.495404 3.887713 2.472488 4.344872 3.789509 4.741959 6.660264 0.000000 7.603118 7.907377 8.548334 7.725600 5.298640 9.863013 5.867975 3.570147 1.368519 2.804729 8.160363 8.711193 8.461002 9.552933 9.302891 9.824121 4.835968 2.326983 8.801302 0.000000 7.084997 7.384212 8.300876 7.207796 4.276225 9.045448 5.613559 3.615216 2.794620 1.371096 7.091547 7.596395 7.132801 8.143245 7.691252 8.186455 4.325471 2.314901 7.977256 2.438114 0.000000 7.955375 8.238565 9.057019 8.031458 5.304218 10.007009 6.332179 4.104258 2.421821 2.428786 8.202146 8.714602 8.341156 9.369785 9.000861 9.501724 5.130728 2.699724 8.952677 1.418628 1.417909 0.000000 8.782310 9.065970 9.596071 8.853382 6.678949 11.044476 7.009077 4.763383 2.449223 4.312639 9.501594 10.042311 9.864451 10.946478 10.760260 11.277785 6.112150 3.698271 10.019146 1.509099 3.847851 2.570340 0.000000 7.815406 8.081950 9.126245 7.879342 4.895749 9.455174 6.554666 4.833897 4.302002 2.445082 7.477768 7.907562 7.324441 8.200461 7.619254 8.063563 5.243520 3.681663 8.440499 3.847436 1.508574 2.569172 5.138304 0.000000 2.821369 2.404793 4.249269 5.034940 2.965083 5.828066 3.839189 5.166033 7.269356 5.823865 2.161310 3.454614 1.094065 3.922442 2.197959 3.451135 3.774414 6.016485 4.765602 8.259569 7.021245 8.177874 9.632487 7.272759 0.000000 2.407730 3.641832 2.736480 2.394651 3.212603 4.656489 1.026669 2.588533 4.675280 4.585039 3.436016 3.831423 4.510015 5.166224 5.672826 5.946190 2.148966 3.889227 3.564020 5.960399 5.892936 6.513504 7.011975 6.890379 4.683120 0.000000 5.096785 6.215846 5.356071 3.879021 6.046528 2.573488 5.799391 7.287548 9.263348 7.689378 3.403929 2.162391 3.923371 1.094637 3.446150 2.186150 6.231448 8.032279 2.614053 10.156265 8.754782 9.959025 11.523524 8.771197 5.016701 5.771809 0.000000 4.956306 4.883683 6.146704 6.175269 4.747267 6.195877 5.899561 7.014247 8.944944 7.004389 3.411943 3.948237 2.172352 3.441474 1.094373 2.182907 5.701663 7.592102 5.438675 9.731960 7.988485 9.329122 11.205280 7.774064 2.531763 6.568229 4.356245 0.000000 5.789979 6.343396 6.553369 5.739076 6.050133 4.956896 6.656268 7.913826 9.841743 7.876628 3.882659 3.450941 3.439666 2.170383 2.178678 1.094639 6.705042 8.492611 4.642477 10.613356 8.829974 10.183929 12.086107 8.543497 4.361948 6.990567 2.516305 2.518043 0.000000 4.232970 4.734156 4.935748 4.758111 3.222266 7.049957 2.455830 1.023845 2.376016 3.263616 5.316582 5.973217 5.959615 7.155909 7.127994 7.661162 2.097997 2.043021 5.932793 3.740722 4.355933 4.575879 4.672703 5.685599 5.790279 2.514630 7.839921 7.797039 8.657321 0.000000 9.028739 9.285877 10.143390 9.042796 6.312584 10.966368 7.420106 5.196724 3.410750 3.416503 9.209509 9.691945 9.294782 10.274464 9.877414 10.360281 6.205705 3.792288 9.939692 2.188655 2.188134 1.092589 2.812873 2.811904 9.131114 7.591677 10.832921 10.148774 10.981571 5.646027 0.000000 8.866336 9.304793 9.514152 8.645828 7.055188 10.836732 7.045656 4.924626 2.740859 4.786387 9.638145 10.069566 10.147937 11.023737 11.069809 11.487063 6.326585 4.029638 9.881864 2.156545 4.471897 3.297023 1.104750 5.793501 9.996612 6.890134 11.528979 11.606033 12.315425 4.678765 3.589410 0.000000 9.726361 9.991183 10.597361 9.735988 7.447946 11.871420 7.967292 5.687273 3.383823 4.858572 10.330157 10.845260 10.624443 11.666787 11.437705 11.942091 6.990681 4.498294 10.860217 2.173358 4.099196 2.690122 1.102027 5.164513 10.398796 7.988593 12.222521 11.828028 12.693500 5.695960 2.478481 1.795983 0.000000 8.834957 8.961784 9.640226 9.222947 6.825632 11.473694 7.117061 4.934435 2.743963 4.797176 9.727243 10.387778 10.054284 11.361610 11.037202 11.659732 6.256235 4.032813 10.405987 2.155423 4.474679 3.289369 1.104743 5.798532 9.716454 7.194408 12.006278 11.454493 12.512858 4.726206 3.574321 1.773421 1.795310 0.000000 8.895129 9.135059 10.191869 8.902711 5.959649 10.476495 7.587099 5.745937 4.851402 3.383281 8.579120 8.987524 8.410410 9.248220 8.667269 9.094750 6.273177 4.486988 9.488241 4.101873 2.174893 2.691954 5.167780 1.102163 8.340502 7.891562 9.782875 8.776224 9.524163 6.526190 2.480400 5.874091 4.957852 5.869380 0.000000 7.697229 8.139825 8.946759 7.414095 4.969758 8.818550 6.502882 5.017904 4.777448 2.738235 7.148777 7.398581 7.059983 7.577536 7.223993 7.492792 5.302113 4.016411 7.886123 4.464010 2.154399 3.285888 5.782337 1.104808 7.171278 6.750211 8.048572 7.437801 7.905889 5.901673 3.573123 6.282181 5.851589 6.537213 1.797461 0.000000 7.610148 7.694742 9.033437 8.033334 4.583722 9.538853 6.537169 4.997960 4.777493 2.724559 7.208669 7.767341 6.860305 7.998921 7.106239 7.688618 5.173994 3.999756 8.481200 4.477152 2.151265 3.295783 5.806467 1.104459 6.712670 7.021416 8.658491 7.130389 8.143591 5.916579 3.589642 6.549211 5.884186 6.315192 1.798281 1.771588 0.000000 3.877696 5.487566 3.304409 0.995571 5.446442 2.379357 3.662613 5.177021 6.994947 6.615347 3.949329 3.271345 5.326649 4.371743 6.044994 5.647950 4.696953 6.212862 1.958189 8.121089 7.805032 8.519198 9.140264 8.540246 5.996951 2.883316 4.435783 7.123462 6.520915 5.169157 9.514011 8.815612 10.035185 9.526890 9.524236 8.054734 8.785261 0.000000 0.3708991 0.1093249 0.1026561 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= 264 264 264 264 264 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= 15576 NPrTT= 79946 LenC2= 12614 LenP2D= 38512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.21D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 262 262 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1532.50751126215 -1531.84472564579 0.662785616354 -1533.00101215545 -1.156286509656 -1533.13311603645 -0.132103880997 -1533.32456173577 -0.191445699323 -1533.36098218080 -0.036420445031 -1533.36616901246 -0.005186831664 -1533.36659302234 -0.000424009874 -1533.36670139516 -0.000108372819 -1533.36670725426 -0.000005859104 -1533.36648076707 0.000226487196 -1533.36647800745 0.000002759613 -1533.36648178820 -0.000003780750 -1533.36648177192 0.000000016278 -1533.36648184298 -0.000000071058 -1533.36648185039 -0.000000007406 -1533.36648185072 -0.000000000327 -1533.36648185084 -0.000000000121 -1533.36648185079 0.000000000048 -1533.36648185 19 1.529780337993e+03 -8.106150961057e+03 2.789659320869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35471094e+00 -2.53732374e-01 -2.43658589e+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 36 37 38 16 8 8 8 8 8 7 7 7 7 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 -0.054801503 -0.041526043 -0.074108599 -0.012682114 -0.092665824 0.133166404 0.092003797 0.141924332 0.003675736 -0.033008998 -0.004159217 -0.008008337 0.006307994 -0.037056508 0.004453073 0.019414970 0.015311898 -0.004445177 -0.052759593 0.032746640 -0.017869644 -0.012605285 0.016200831 -0.005400512 0.006522356 0.014525890 0.000483537 0.001164628 -0.006848802 0.000948219 0.008197304 -0.038090143 -0.031903279 -0.001524015 -0.006312294 -0.000926938 -0.001417349 -0.007512775 0.010439415 0.002615004 -0.001531038 -0.009562196 0.001677529 -0.007966886 -0.000448295 0.003031906 -0.006192836 -0.006730760 0.016263295 0.014111932 0.004867547 0.033455317 -0.002336707 0.010954275 0.015351638 0.013989324 0.003565114 -0.019635466 0.032006815 -0.009604412 0.004561182 -0.036563503 0.005135045 -0.007717793 -0.001769944 -0.002221172 -0.001048407 0.010038126 -0.001334135 0.005758290 -0.008633239 0.002791218 -0.003097996 0.003146666 0.006910381 0.006608425 -0.001724514 0.003607891 0.000443016 0.004348140 -0.003658153 -0.000131173 -0.005368122 0.001572542 0.001525585 -0.003189711 -0.004997527 -0.005070888 0.005655191 -0.001770112 -0.004915873 -0.001633309 -0.001328315 0.002417679 0.003337862 0.000453647 -0.005073732 -0.001341709 -0.005486050 -0.007342300 -0.000592778 0.001722457 -0.004349249 -0.003840182 -0.005261701 0.003883629 -0.000192713 0.001330157 -0.006726145 -0.003037673 0.002381742 0.002704334 0.012742823 -0.003393089 0.141924332 0.026919295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1533.45597408736 -1533.45700578010 -0.001031692750 -1533.45703724430 -0.000031464194 -1533.45702102586 0.000016218440 -1533.45703879663 -0.000017770768 -1533.45703913219 -0.000000335568 -1533.45703925267 -0.000000120471 -1533.45703928757 -0.000000034902 -1533.45703929485 -0.000000007283 -1533.45703929492 -0.000000000065 -1533.45703929500 -0.000000000085 -1533.45703929499 0.000000000013 -1533.45703929 12 1.527309398192e+03 -7.940874793344e+03 2.708946520221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.81185 0.05792 0.24312 0.17472 1.17462 0.81383 0.80534 0.24870 0.77950 0.85740 0.80481 0.08899 0.14634 0.15726 1.17450 0.81404 0.77790 0.33780 0.87956 0.90007 0.74854 -0.12514 0.06639 0.17695 1.17451 0.81403 0.77947 0.33626 0.87825 0.90019 0.74872 0.01454 -0.04251 0.14075 1.17432 0.81407 0.74982 0.51923 0.92911 0.89166 0.81828 0.21061 0.09982 0.24928 1.17418 0.81429 0.72567 0.72085 0.88863 0.91477 0.93522 0.16759 0.19764 0.22727 1.17418 0.81429 0.72606 0.71922 0.93938 0.87502 0.92472 0.21566 0.15733 0.21706 0.50186 0.18704 0.47695 0.16909 0.50934 0.21274 0.51290 0.23640 0.51338 0.24083 0.48393 0.17121 0.51329 0.24102 0.50467 0.24880 0.51054 0.26551 0.50440 0.24517 0.51085 0.26999 0.50438 0.24732 0.50378 0.24018 0.46850 0.13684 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 S O O O O O N N N N 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 1.020603 -0.489959 -0.518248 -0.443414 -0.202610 -0.222834 -0.652807 -0.409683 -0.078010 0.001593 -0.153088 0.313257 -0.193180 -0.333166 -0.221839 -0.211629 0.328512 -0.045789 0.123222 0.249397 0.255804 -0.456199 -0.766110 -0.762925 0.311107 0.353961 0.277914 0.250699 0.245787 0.344858 0.245687 0.246531 0.223956 0.250438 0.219161 0.248297 0.256036 0.394668 0.00000 -1.87506296e+00 -8.32403760e-01 -1.92381373e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7659 -2.1158 -4.8898 7.1485 -129.3417 -129.9515 -157.5779 -18.2385 -2.5658 -1.0881 9.6153 9.0055 -18.6208 -18.2385 -2.5658 -1.0881 -267.4626 -54.9387 -34.3847 3.4077 -109.0495 -25.5673 -36.6789 -28.1174 -29.3846 -7.3129 -9914.5422 -1914.9817 -1662.3915 -232.9635 267.0385 -12.8299 -245.6458 59.6698 -160.3312 -2009.1161 -2177.6808 -579.7828 70.7408 -5.2076 -52.0543 0 -1533.4570393 4.87E-9 4.909E-5 7.1487605,6.6953825,-13.844143,-13.5599132,-1.9076075,-0.8090111 C01 [X(C14H14N4O5S1)] -1.875063 -0.8324038 -1.9238137 @ -0.000058296 -0.000052373 -0.000011918 0.000004481 0.000004977 -0.000025270 0.000019723 0.000023884 -0.000010936 0.000068669 -0.000035674 -0.000015351 -0.000002638 0.000023414 -0.000017062 0.000030193 0.000009039 -0.000017374 0.000075774 -0.000000742 0.000069245 0.000018712 0.000043574 -0.000051683 -0.000149804 0.000036750 0.000005036 0.000060903 0.000100303 0.000066099 -0.000010973 -0.000017539 0.000043521 0.000009864 0.000001413 0.000022282 0.000007786 -0.000015029 -0.000014840 0.000014521 -0.000004488 -0.000006650 0.000010102 0.000014517 -0.000005489 -0.000012685 0.000009294 0.000005390 -0.000024721 -0.000055503 0.000027666 0.000117072 -0.000203186 -0.000051085 -0.000112908 0.000047578 0.000039962 0.000124035 0.000138051 0.000106362 -0.000188365 0.000024155 -0.000064613 0.000059190 -0.000119620 -0.000046898 0.000000349 0.000024735 0.000015353 -0.000015443 -0.000010705 0.000047733 -0.000004178 0.000007844 -0.000004637 -0.000019959 0.000014963 -0.000006611 -0.000000054 0.000008889 0.000004206 0.000001305 0.000002785 -0.000006208 0.000002534 0.000007739 -0.000003729 -0.000005422 0.000005120 0.000000316 -0.000014947 -0.000011938 0.000016972 -0.000007319 -0.000025549 -0.000032184 -0.000023687 -0.000002098 -0.000014997 -0.000000940 -0.000044291 -0.000008155 0.000012749 0.000008757 -0.000022940 0.000008929 0.000015690 -0.000014860 0.000011111 0.000004687 -0.000016233 -0.000005662 0.000020576 -0.000000417 336.2385999999998 AuxInfo=1/0/N:23,24,16,15,14,13,22,20,21,12,11,19,18,17,9,10,8,7,4,6,5,2,3,1/E:(1,2)(8,9)(15,16)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1OO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s12;s13;s14s15;s5s7s8;s8s9s10;s4s6s12;s9;s10;s20s21;s20;s21;s13;s7;s14;s15;s16;s8;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000052998 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H14N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.2385999999998 0 1 AuxInfo=1/0/N:23,24,16,15,14,13,22,20,21,12,11,19,18,17,9,10,8,7,4,6,5,2,3,1/E:(1,2)(8,9)(15,16)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1OO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s12;s13;s14s15;s5s7s8;s8s9s10;s4s6s12;s9;s10;s20s21;s20;s21;s13;s7;s14;s15;s16;s8;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26201.inp" -scrdir="/scratch/" chk=000052998-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 000052998 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 32 16 16 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 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 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| 0.000236 0.000066 0.092251 0.027955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014933e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2171.1618289954 276 644 276 91 91 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 0 336.2385999999998 AuxInfo=1/0/N:23,24,16,15,14,13,22,20,21,12,11,19,18,17,9,10,8,7,4,6,5,2,3,1/E:(1,2)(8,9)(15,16)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1OO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s12;s13;s14s15;s5s7s8;s8s9s10;s4s6s12;s9;s10;s20s21;s20;s21;s13;s7;s14;s15;s16;s8;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614198 0.000000 1.618845 2.802196 0.000000 3.102440 4.708759 2.879521 0.000000 3.095229 3.193576 4.599465 4.566182 0.000000 4.530254 6.010975 4.064231 2.317301 6.294540 0.000000 1.838693 2.795564 2.734000 2.977628 2.356451 5.070893 0.000000 4.042710 4.518203 5.014981 4.614812 2.386806 6.816823 2.306238 0.000000 6.349016 6.695416 7.232559 6.593934 4.326462 8.804894 4.587588 2.316684 0.000000 5.716713 6.071196 6.935350 5.969309 2.990201 7.866946 4.255891 2.388877 2.445315 0.000000 1.920522 2.848273 2.920467 3.000765 3.269453 3.701381 2.992070 4.815168 7.069043 5.797125 0.000000 2.942128 4.162774 3.366671 2.423933 4.291853 2.433855 3.744302 5.501769 7.664107 6.359738 1.413809 0.000000 2.788923 2.968823 4.045218 4.360243 3.252307 4.887903 3.839964 5.317655 7.472656 5.923416 1.401365 2.477945 0.000000 4.228779 5.224111 4.719719 3.624915 5.120832 2.901654 5.034127 6.567520 8.624902 7.021509 2.416351 1.421890 2.828887 0.000000 4.128724 4.351110 5.227193 5.108009 4.282789 5.123665 5.096189 6.397530 8.434414 6.609051 2.419268 2.853934 1.413248 2.447515 0.000000 4.697021 5.303147 5.496736 4.811378 5.118836 4.299903 5.591979 6.957622 8.972900 7.134193 2.788055 2.464382 2.446958 1.409501 1.412980 0.000000 2.830909 3.296663 4.064670 3.941941 1.252026 5.972696 1.417665 1.413318 3.668692 2.964477 3.487650 4.343615 3.925989 5.407517 5.067320 5.711665 0.000000 5.332642 5.714521 6.382039 5.669741 3.057458 7.793397 3.655283 1.406193 1.370543 1.358090 5.840727 6.458639 6.175644 7.353953 7.087216 7.634701 2.533429 0.000000 3.401409 4.908484 3.217893 1.402156 5.054639 1.249911 3.876964 5.650837 7.715493 6.750123 2.606604 1.495404 3.887713 2.472488 4.344872 3.789509 4.741959 6.660264 0.000000 7.603118 7.907377 8.548334 7.725600 5.298640 9.863012 5.867975 3.570147 1.368519 2.804729 8.160363 8.711193 8.461001 9.552933 9.302891 9.824121 4.835967 2.326983 8.801302 0.000000 7.084998 7.384212 8.300877 7.207796 4.276225 9.045448 5.613558 3.615217 2.794620 1.371096 7.091548 7.596395 7.132801 8.143246 7.691252 8.186455 4.325471 2.314901 7.977257 2.438114 0.000000 7.955375 8.238565 9.057019 8.031458 5.304218 10.007009 6.332179 4.104258 2.421821 2.428787 8.202146 8.714602 8.341156 9.369785 9.000861 9.501725 5.130727 2.699724 8.952677 1.418628 1.417909 0.000000 8.782310 9.065970 9.596071 8.853382 6.678949 11.044476 7.009077 4.763383 2.449223 4.312639 9.501595 10.042311 9.864451 10.946478 10.760261 11.277786 6.112149 3.698271 10.019146 1.509100 3.847852 2.570340 0.000000 7.815406 8.081950 9.126245 7.879342 4.895750 9.455174 6.554665 4.833898 4.302003 2.445083 7.477768 7.907562 7.324441 8.200461 7.619254 8.063563 5.243520 3.681663 8.440499 3.847436 1.508574 2.569173 5.138305 0.000000 2.821369 2.404793 4.249269 5.034941 2.965083 5.828066 3.839189 5.166033 7.269356 5.823865 2.161310 3.454615 1.094065 3.922443 2.197960 3.451135 3.774415 6.016485 4.765602 8.259569 7.021245 8.177874 9.632487 7.272759 0.000000 2.407730 3.641832 2.736480 2.394651 3.212602 4.656489 1.026669 2.588532 4.675280 4.585039 3.436017 3.831423 4.510015 5.166225 5.672826 5.946190 2.148966 3.889227 3.564021 5.960398 5.892937 6.513504 7.011975 6.890379 4.683120 0.000000 5.096785 6.215846 5.356071 3.879020 6.046528 2.573488 5.799391 7.287547 9.263348 7.689377 3.403930 2.162391 3.923370 1.094637 3.446149 2.186150 6.231448 8.032279 2.614053 10.156264 8.754782 9.959025 11.523524 8.771197 5.016701 5.771809 0.000000 4.956306 4.883683 6.146704 6.175269 4.747267 6.195877 5.899560 7.014247 8.944944 7.004388 3.411943 3.948237 2.172352 3.441474 1.094373 2.182907 5.701664 7.592102 5.438675 9.731960 7.988486 9.329122 11.205280 7.774065 2.531763 6.568229 4.356245 0.000000 5.789979 6.343396 6.553369 5.739076 6.050133 4.956896 6.656268 7.913825 9.841742 7.876627 3.882659 3.450941 3.439665 2.170383 2.178678 1.094638 6.705042 8.492611 4.642477 10.613356 8.829973 10.183929 12.086106 8.543496 4.361948 6.990567 2.516305 2.518043 0.000000 4.232970 4.734156 4.935747 4.758111 3.222266 7.049956 2.455829 1.023845 2.376016 3.263616 5.316582 5.973216 5.959614 7.155909 7.127993 7.661162 2.097996 2.043021 5.932792 3.740722 4.355934 4.575879 4.672703 5.685599 5.790279 2.514630 7.839921 7.797039 8.657320 0.000000 9.028739 9.285877 10.143390 9.042796 6.312584 10.966367 7.420106 5.196724 3.410750 3.416503 9.209509 9.691945 9.294782 10.274464 9.877414 10.360281 6.205705 3.792288 9.939692 2.188655 2.188134 1.092589 2.812873 2.811904 9.131114 7.591677 10.832920 10.148774 10.981570 5.646027 0.000000 8.866336 9.304793 9.514152 8.645828 7.055188 10.836732 7.045656 4.924626 2.740859 4.786387 9.638145 10.069566 10.147937 11.023738 11.069809 11.487064 6.326585 4.029638 9.881864 2.156545 4.471897 3.297023 1.104750 5.793501 9.996613 6.890134 11.528979 11.606034 12.315425 4.678766 3.589410 0.000000 9.726361 9.991184 10.597361 9.735989 7.447946 11.871420 7.967293 5.687273 3.383824 4.858572 10.330158 10.845260 10.624443 11.666788 11.437705 11.942091 6.990680 4.498294 10.860217 2.173359 4.099196 2.690122 1.102028 5.164513 10.398796 7.988594 12.222521 11.828028 12.693499 5.695961 2.478480 1.795984 0.000000 8.834957 8.961785 9.640226 9.222948 6.825632 11.473695 7.117061 4.934436 2.743964 4.797177 9.727243 10.387778 10.054284 11.361611 11.037202 11.659732 6.256235 4.032814 10.405987 2.155424 4.474679 3.289370 1.104743 5.798533 9.716455 7.194408 12.006279 11.454493 12.512859 4.726207 3.574321 1.773422 1.795311 0.000000 8.895129 9.135059 10.191870 8.902712 5.959649 10.476495 7.587099 5.745938 4.851403 3.383282 8.579121 8.987524 8.410410 9.248220 8.667269 9.094751 6.273177 4.486988 9.488241 4.101873 2.174893 2.691955 5.167780 1.102163 8.340502 7.891563 9.782875 8.776225 9.524163 6.526191 2.480400 5.874092 4.957852 5.869380 0.000000 7.697229 8.139825 8.946760 7.414095 4.969758 8.818550 6.502881 5.017905 4.777447 2.738235 7.148778 7.398582 7.059983 7.577536 7.223993 7.492792 5.302113 4.016411 7.886124 4.464010 2.154398 3.285888 5.782336 1.104808 7.171278 6.750211 8.048572 7.437801 7.905889 5.901673 3.573122 6.282181 5.851588 6.537213 1.797461 0.000000 7.610148 7.694742 9.033437 8.033334 4.583723 9.538853 6.537169 4.997961 4.777493 2.724559 7.208669 7.767341 6.860305 7.998921 7.106239 7.688618 5.173994 3.999757 8.481200 4.477152 2.151265 3.295784 5.806468 1.104459 6.712670 7.021416 8.658491 7.130390 8.143591 5.916580 3.589643 6.549212 5.884187 6.315193 1.798281 1.771587 0.000000 3.877697 5.487567 3.304410 0.995571 5.446441 2.379357 3.662614 5.177021 6.994946 6.615346 3.949330 3.271344 5.326649 4.371743 6.044994 5.647950 4.696953 6.212861 1.958189 8.121088 7.805032 8.519197 9.140264 8.540246 5.996951 2.883316 4.435782 7.123462 6.520914 5.169156 9.514011 8.815612 10.035185 9.526890 9.524236 8.054734 8.785261 0.000000 C14H14N4O5S 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 0 336.2385999999998 AuxInfo=1/0/N:23,24,16,15,14,13,22,20,21,12,11,19,18,17,9,10,8,7,4,6,5,2,3,1/E:(1,2)(8,9)(15,16)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1OO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;s1;s11;s11;s12;s13;s14s15;s5s7s8;s8s9s10;s4s6s12;s9;s10;s20s21;s20;s21;s13;s7;s14;s15;s16;s8;s22;s23;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3708990 0.1093249 0.1026561 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= 15576 NPrTT= 79946 LenC2= 12614 LenP2D= 38512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.21D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 262 262 262 262 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1532.58132784866 -1531.47330741223 1.108020436427 -1532.54852090323 -1.075213490994 -1532.16064135907 0.387879544160 -1533.41184265131 -1.251201292243 -1533.41156949257 0.000273158746 -1533.45172771916 -0.040158226593 -1533.45651810021 -0.004790381053 -1533.45689863622 -0.000380536007 -1533.45694962940 -0.000050993182 -1533.45696142304 -0.000011793641 -1533.45698343174 -0.000022008701 -1533.45696969992 0.000013731824 -1533.45698445130 -0.000014751379 -1533.45698459455 -0.000000143257 -1533.45698486368 -0.000000269123 -1533.45698489595 -0.000000032270 -1533.45698489831 -0.000000002367 -1533.45698489846 -0.000000000143 -1533.45698489853 -0.000000000070 -1533.45698489851 0.000000000018 -1533.45698490 21 1.527309748421e+03 -7.940875433404e+03 2.708946871089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270979. 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= 38226 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= 1.68D-14 1.00D-09 XBig12= 5.10D+02 1.09D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.15D+02 2.55D+00. 114 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.22D+00 1.04D-01. 114 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 9.10D-04 1.95D-03. 97 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.97D-07 3.00D-05. 23 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.27D-11 5.00D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 5.98D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.38D-14 Solved reduced A of dimension 579 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.343 16.914 236.459 1.814 -14.927 176.078 449.193 25.859 497.224 30.009 -62.558 397.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3750.900S 2017-05-18T04:18:09.000+02:00 -88.32392 -18.83471 -18.78881 -18.77759 -18.77686 -18.75565 -14.05274 -14.05162 -14.01222 -14.00765 -10.06539 -10.05452 -10.01734 -9.98220 -9.97205 -9.97108 -9.97033 -9.94755 -9.94550 -9.94509 -9.94394 -9.92260 -9.90622 -9.90219 -7.91376 -5.93326 -5.93263 -5.93086 -1.04056 -0.99963 -0.97941 -0.95984 -0.93400 -0.89622 -0.87218 -0.83532 -0.83223 -0.82573 -0.74041 -0.73562 -0.72769 -0.68681 -0.66429 -0.64853 -0.63425 -0.61708 -0.57724 -0.57198 -0.56770 -0.54957 -0.52160 -0.51785 -0.49356 -0.47841 -0.47365 -0.46425 -0.44690 -0.43806 -0.43566 -0.43404 -0.42049 -0.41751 -0.41146 -0.40367 -0.39243 -0.38477 -0.38169 -0.37851 -0.37199 -0.36816 -0.36386 -0.36034 -0.35798 -0.35227 -0.34524 -0.34338 -0.30107 -0.29025 -0.28251 -0.27336 -0.27190 -0.27037 -0.26682 -0.25971 -0.25495 -0.25361 -0.25055 -0.24551 -0.22964 -0.22452 -0.20665 -0.11682 -0.10088 -0.08322 -0.07866 -0.07015 -0.04098 -0.02857 -0.02564 -0.00507 0.00199 0.02020 0.06084 0.06630 0.07234 0.08636 0.08807 0.09406 0.09880 0.10072 0.11324 0.11829 0.12879 0.13632 0.14039 0.14700 0.15261 0.15650 0.15978 0.16442 0.17760 0.17823 0.18774 0.19049 0.19415 0.20898 0.22286 0.22349 0.23079 0.23481 0.23648 0.23816 0.24845 0.25320 0.25672 0.26022 0.26155 0.27071 0.27729 0.28353 0.29455 0.30238 0.30581 0.31053 0.31871 0.32270 0.33498 0.34152 0.34533 0.35222 0.35326 0.35982 0.36423 0.36995 0.38190 0.38464 0.39084 0.39604 0.40783 0.41210 0.41584 0.42078 0.42574 0.42687 0.42977 0.43604 0.44150 0.44583 0.46112 0.46990 0.47640 0.48932 0.49793 0.51268 0.52590 0.54540 0.55013 0.55960 0.56957 0.57471 0.58178 0.58996 0.59262 0.59912 0.61081 0.61738 0.62727 0.63724 0.64696 0.66859 0.67200 0.67873 0.68966 0.70219 0.71129 0.72145 0.73492 0.74119 0.77454 0.78241 0.78571 0.80179 0.80811 0.81294 0.82131 0.83710 0.84352 0.85718 0.86613 0.87370 0.88254 0.89067 0.90737 0.91195 0.93000 0.93637 0.96318 0.96808 0.97928 0.99919 1.01050 1.01524 1.04123 1.04825 1.06344 1.06880 1.07153 1.08878 1.09844 1.12079 1.12580 1.15951 1.16834 1.20785 1.23052 1.27283 1.28164 1.29702 1.30844 1.33927 1.42394 1.43359 1.45483 1.46294 1.55824 1.58662 1.68641 1.70947 5.06264 5.07827 5.13699 7.38206 22.23219 22.33509 22.39025 22.43553 22.46051 22.49534 22.53621 22.54201 22.61516 22.63538 22.63630 22.66012 22.69448 22.74866 31.43528 31.46616 31.52578 31.53420 41.41728 41.43941 41.44618 41.52371 41.54043 191.62199 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 S O O O O O N N N N 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 1.020745 -0.490045 -0.518212 -0.443386 -0.202546 -0.222831 -0.652792 -0.409688 -0.078073 0.001431 -0.153000 0.313129 -0.193177 -0.333150 -0.221794 -0.211630 0.328322 -0.045458 0.123179 0.249398 0.255833 -0.456259 -0.766114 -0.762934 0.311104 0.353969 0.277925 0.250682 0.245779 0.344860 0.245708 0.246532 0.223943 0.250437 0.219150 0.248290 0.256023 0.394651 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 22 23 24 S O O O O O N N N N C C C C C C C C C C C C C C 1.020745 -0.490045 -0.518212 -0.048735 -0.202546 -0.222831 -0.298823 -0.064828 -0.078073 0.001431 -0.153000 0.313129 0.117928 -0.055225 0.028888 0.034149 0.328322 -0.045458 0.123179 0.249398 0.255833 -0.210551 -0.045203 -0.039471 0.00000 -1.81219090e+00 1.55334897e+00 1.48774309e+00 2.81342517e+02 1.69141730e+01 2.36458742e+02 1.81442543e+00 -1.49268155e+01 1.76078251e+02 -8.8533 -3.0678 -2.8225 0.0009 0.0014 0.0016 13.0032 17.0651 29.6965 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 12.9359 17.0527 29.6550 45.4345 59.5464 62.9977 65.4485 70.3427 81.3869 110.7398 121.1840 144.1795 161.8424 167.9444 178.5936 183.2142 212.4131 215.5032 217.4818 254.1233 264.6311 284.4843 301.9399 322.8019 331.8309 362.8601 380.5794 415.9544 454.2786 458.3987 485.4787 524.8604 527.5707 542.6276 556.3924 570.6391 571.8459 600.7041 616.0500 642.3389 664.7670 681.3211 683.9714 741.4087 745.8893 754.0313 775.3909 786.4272 792.6764 824.4393 868.8874 900.2833 901.2250 933.6756 962.0958 971.0528 980.1988 985.6574 996.9546 1008.0356 1011.8850 1023.5303 1046.7396 1048.6433 1055.0966 1075.0917 1119.1667 1143.7796 1177.1232 1177.9574 1178.9491 1250.8946 1262.8419 1287.8637 1323.4001 1333.3050 1350.6329 1377.5587 1392.8360 1396.1528 1423.8924 1426.5689 1452.5086 1455.3961 1459.2241 1463.0135 1465.7736 1484.9103 1529.4755 1563.0988 1564.4632 1604.7897 1646.8049 1649.2953 2993.4515 2994.6989 3078.9311 3081.1376 3107.7090 3108.3113 3146.9865 3159.2723 3169.1003 3171.0448 3179.6215 3509.0020 3518.7915 3531.3034 4.6568 6.1353 5.9337 7.5136 1.0914 1.1466 4.5907 6.0903 5.5235 5.3843 5.5676 7.2440 7.0314 3.0637 7.1703 6.5257 5.6355 6.1866 6.6355 4.8800 7.9379 3.3593 5.6748 8.0124 1.5970 8.3691 5.3820 4.2172 7.4011 3.7274 4.3499 4.7672 5.2783 5.3675 3.5319 1.6206 4.3729 4.6092 2.1433 6.6492 2.2147 3.3803 3.9515 4.6784 3.3202 5.0015 5.4726 1.4645 6.5510 15.5509 1.2655 1.3994 4.2552 6.5378 9.1896 3.0644 1.4902 5.6411 2.8935 1.3810 4.9865 1.5666 1.6609 1.5881 2.1320 3.1781 1.7747 2.1389 1.1944 1.4956 1.5257 3.8200 1.4434 1.9641 2.4848 2.8345 4.3120 5.7347 1.2910 1.2590 2.4053 4.1158 1.0460 1.0459 2.5518 1.3126 1.0973 2.3337 4.7169 5.8885 5.0896 7.1031 9.2412 8.9331 1.0368 1.0366 1.0971 1.0969 1.1005 1.1008 1.0867 1.0905 1.0947 1.0935 1.1007 1.0777 1.0638 1.0760 0.0005 0.0011 0.0031 0.0091 0.0023 0.0027 0.0116 0.0178 0.0216 0.0389 0.0482 0.0887 0.1085 0.0509 0.1347 0.1291 0.1498 0.1693 0.1849 0.1857 0.3275 0.1602 0.3048 0.4919 0.1036 0.6492 0.4593 0.4299 0.8999 0.4615 0.6040 0.7738 0.8656 0.9312 0.6442 0.3109 0.8425 0.9799 0.4792 1.6164 0.5766 0.9245 1.0891 1.5152 1.0883 1.6755 1.9386 0.5336 2.4252 6.2276 0.5629 0.6683 2.0363 3.3580 5.0117 1.7025 0.8436 3.2290 1.6944 0.8268 3.0082 0.9670 1.0722 1.0289 1.3984 2.1642 1.3097 1.6486 0.9751 1.2227 1.2494 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