Gaussian 09 GINC-KIMIK2099 CBGUSER 000132293 EM64L-G09RevD.01 15-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 392.2587999999998 0 1 AuxInfo=1/0/N:27,25,24,23,28,22,19,18,21,20,26,15,16,17,13,14,12,10,9,11,8,7,4,2,3,5,6,1/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.3,17.1,18.2,20.2,21.1,26.1,27.1/rA:46SOOOO1O1OO1NN2N2N1CCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s10;s11;s2;s3s13;s9s13;s4s14;s1;s7s16;s8s15;s17;s20;s17;s20;s21;s22s24;s10s21;s23;s26s27;s13;s14;s15;s16;s9;s18;s18;s19;s2;s3;s22;s4;s23;s24;s25;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4314.inp" -scrdir="/scratch/" chk=000132293.chk nprocshared=8 mem=21GB #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 000132293 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 32 16 16 16 16 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 0 0 2 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 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 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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 7 7 8 9 9 10 10 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 5 6 9 17 13 37 14 38 16 40 18 46 19 15 33 11 26 12 14 15 29 16 30 19 31 18 32 20 22 34 35 36 21 23 24 26 25 39 27 41 25 42 43 28 28 44 45 1.4505 1.4504 1.6989 1.7677 1.4348 0.9719 1.4345 0.9726 1.4287 0.9725 1.4244 0.9724 1.227 1.4812 1.0265 1.2485 1.4034 1.1414 1.5427 1.5334 1.0971 1.5378 1.0958 1.5142 1.093 1.5283 1.0956 1.3989 1.3905 1.0943 1.0943 1.1039 1.4152 1.4044 1.4044 1.4045 1.3918 1.0853 1.3951 1.0822 1.3952 1.0875 1.0861 1.3951 1.3918 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 5 5 5 6 6 9 13 14 16 18 1 1 15 11 2 2 2 14 14 15 3 3 3 13 13 16 9 9 9 13 13 19 4 4 4 14 14 18 1 1 20 7 7 7 16 16 34 8 8 15 17 17 21 20 20 24 17 17 25 20 20 27 21 21 25 22 22 24 10 10 21 23 23 28 26 26 27 1 1 1 1 1 1 2 3 4 7 9 9 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 9 17 9 17 17 37 38 40 46 15 33 33 26 14 15 29 15 29 29 13 16 30 16 30 30 13 19 31 19 31 31 14 18 32 18 32 32 20 22 22 16 34 35 34 35 35 15 36 36 21 23 23 24 26 26 25 39 39 27 41 41 25 42 42 24 43 43 21 28 28 28 44 44 27 45 45 120.2077 109.4095 107.9598 108.8418 106.9546 101.8935 107.6445 107.5201 107.4984 107.4721 119.8877 121.052 118.2816 112.6266 107.6112 108.6531 107.3442 115.1438 110.2123 107.6106 107.53 108.9471 107.3437 115.5539 109.6724 107.5137 111.003 104.9034 111.0027 113.249 109.5279 107.0317 110.1309 107.3838 106.9678 112.0379 110.4368 109.7116 122.4657 116.1195 121.4148 108.8694 106.566 108.9736 111.6057 111.7815 108.8798 124.6096 120.352 115.038 118.9164 121.8024 119.2812 119.2812 119.2676 121.4511 119.6692 122.5989 117.7314 120.6748 124.0847 115.1849 120.6766 121.6181 117.7049 120.0419 120.0186 119.9396 121.5652 117.7482 120.6866 120.0478 119.9985 119.9503 120.0419 120.6595 119.2985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A78 A79 10 10 11 11 12 12 2 2 -1 -2 180.5466 estimate D2E/DX2|estimate D2E/DX2 180.0815 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 5 6 6 17 17 5 5 6 6 9 9 37 37 37 38 38 38 40 40 40 46 46 46 1 1 1 33 33 33 11 11 2 2 2 15 15 15 29 29 29 2 2 2 14 14 14 29 29 29 3 3 3 13 13 13 30 30 30 9 9 13 13 31 31 4 4 4 14 14 14 32 32 32 1 1 22 22 1 1 20 20 17 17 23 23 17 17 21 21 20 20 26 26 20 20 24 24 17 17 39 39 20 20 41 41 21 21 42 42 10 10 21 21 23 23 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 9 9 9 9 9 9 17 17 17 17 17 17 13 13 13 14 14 14 16 16 16 18 18 18 15 15 15 15 15 15 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 28 15 33 15 33 15 33 20 22 20 22 20 22 14 15 29 13 16 30 14 18 32 16 34 35 13 19 31 13 19 31 21 28 3 16 30 3 16 30 3 16 30 9 19 31 9 19 31 9 19 31 4 18 32 4 18 32 4 18 32 8 36 8 36 8 36 7 34 35 7 34 35 7 34 35 21 23 21 23 25 39 25 39 24 26 24 26 27 41 27 41 25 42 25 42 10 28 10 28 24 43 24 43 28 44 28 44 22 43 22 43 27 45 27 45 26 45 26 45 -54.1064 136.1737 172.7451 3.0252 59.9923 -109.7276 -174.7969 5.1734 -44.1224 135.8479 70.0351 -109.9945 70.8359 -163.8783 -47.7772 64.2055 -61.7191 -177.8574 179.6581 -58.0984 59.6143 61.2355 -178.2571 -60.9174 -153.3422 83.9935 -31.2739 16.66 -106.0043 138.7283 90.0008 -90.0019 175.4337 -62.665 59.015 54.1228 176.0241 -62.2959 -67.812 54.0892 175.7693 -62.5296 55.1665 174.5472 58.2141 175.9102 -64.7091 -178.4588 -60.7628 58.618 64.6226 -54.8282 -177.454 -56.5172 -175.968 61.4062 -179.3481 61.2012 -61.4247 4.3642 -175.404 -116.8347 63.397 122.3615 -57.4068 57.5432 -59.808 177.98 178.5938 61.2426 -60.9694 -58.3697 -175.7208 62.0672 179.9557 -0.0181 -0.013 -179.9869 -179.9579 0.3233 0.0128 -179.7061 0.0081 -179.9859 179.9826 -0.0114 179.9788 -2.8648 0.005 177.1615 -0.0032 -179.749 179.9907 0.2449 -179.9931 0.0096 0.0129 -179.9843 -0.0075 -179.9852 179.7249 -0.2527 0.0035 179.3366 -177.3943 1.9389 0.0029 179.9805 179.7584 -0.2639 -179.9985 0.0986 -0.0011 -179.9041 -0.0055 179.8988 -179.3389 0.5653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 18674 LenP2D= 57376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.96D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00231 0.00348 0.00488 0.00585 0.00742 0.00947 0.01003 0.01130 0.01152 0.01346 0.01657 0.01784 0.01947 0.02008 0.02050 0.02091 0.02107 0.02127 0.02141 0.02160 0.02171 0.02182 0.02185 0.02199 0.02299 0.02379 0.02546 0.03121 0.03934 0.04082 0.04197 0.04489 0.04900 0.05030 0.05323 0.05445 0.05605 0.05844 0.06062 0.06768 0.07093 0.07785 0.08199 0.08357 0.09587 0.10436 0.11283 0.11345 0.11523 0.11981 0.13139 0.13869 0.15449 0.15799 0.15817 0.15833 0.15955 0.15995 0.16007 0.16018 0.16052 0.16355 0.16681 0.17377 0.17679 0.18562 0.18986 0.19430 0.19841 0.20903 0.21801 0.21851 0.22074 0.22272 0.22726 0.23561 0.24022 0.24479 0.24924 0.25004 0.25623 0.25963 0.27330 0.28307 0.28884 0.29400 0.30999 0.31344 0.32406 0.33185 0.33900 0.34170 0.34298 0.34442 0.34702 0.35095 0.35121 0.35166 0.35269 0.35317 0.35367 0.35799 0.38207 0.38828 0.40176 0.41022 0.41216 0.41867 0.42287 0.42656 0.43870 0.44294 0.44689 0.45184 0.45809 0.45966 0.46340 0.46645 0.47154 0.47577 0.49156 0.52200 0.52620 0.53279 0.55621 0.61408 0.87112 0.91885 0.92781 1.26034 1.35816 RFO step: Lambda=-1.79347690D-08. 1 2 0.00040484 0.00000008 0.00000008 0.00000005 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 R40 R41 R42 R43 R44 R45 R46 R47 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.09053 3.07305 3.58851 3.59172 2.76989 1.90391 2.77735 1.87788 2.80861 1.88138 2.79964 1.87636 2.36436 2.80176 1.98588 2.39402 2.70171 2.23835 2.93606 2.95544 2.09389 2.91803 2.08902 2.91725 2.10802 2.90224 2.08988 2.70683 2.62525 2.07983 2.09082 2.10123 2.74646 2.71060 2.70596 2.72949 2.69955 2.06979 2.64079 2.06506 2.63674 2.06669 2.06726 2.65504 2.69431 2.06854 2.07061 2.12801 1.90415 1.84098 1.84389 1.93305 1.78465 1.89972 1.86470 1.86140 1.91072 1.96666 1.77711 1.89657 2.11134 1.95865 1.92097 1.83609 2.03475 1.84767 1.84969 1.90587 1.92791 1.82301 1.99099 1.90878 1.89969 2.01645 1.91404 1.90698 1.86216 1.89355 1.86452 1.86376 1.87883 1.89548 1.98694 1.89792 1.93755 2.11389 2.00005 2.16917 1.89041 1.84038 1.94772 1.92704 1.94563 1.90990 2.13181 2.13401 2.01735 2.01872 2.17468 2.08974 2.09837 2.06561 2.11917 2.07188 2.09008 2.12119 2.09263 2.09097 2.09916 2.11210 2.06321 2.10788 2.09582 2.08423 2.10313 2.01124 2.16266 2.10928 2.11929 2.08783 2.07600 2.08934 2.10253 2.09101 3.25436 3.35043 -0.13416 1.89430 -2.45020 -0.42174 1.80946 -2.44527 -3.12012 0.00864 -0.78538 2.34338 1.17246 -1.98197 -0.54637 1.75037 -2.54730 1.09757 -1.10548 3.13773 -2.79718 -0.65706 1.44211 1.38784 -2.83234 -0.76027 -2.29051 1.88808 -0.15013 2.03691 -0.06768 -2.10589 -3.13634 0.00568 -1.23190 0.93449 3.06627 2.81324 -1.30356 0.82823 0.76194 2.92833 -1.22307 -1.43871 0.69382 2.69697 0.81749 2.95002 -1.33001 2.86768 -1.28298 0.72017 1.09326 -0.97767 3.13555 -1.06125 -3.13219 0.98103 3.08516 1.01423 -1.15574 -0.08034 3.05576 -2.27611 0.85998 1.98439 -1.16269 0.90208 -1.10491 3.05146 2.96438 0.95739 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-0.00007 0.00006 -0.00004 0.00008 -0.00001 -0.00003 -0.00008 0.00003 0.00001 0.00003 0.00005 -0.00004 -0.00003 0.00004 0.00005 0.00004 -0.00009 -0.00001 0.00010 0.00001 0.00003 -0.00003 -0.00006 -0.00003 0.00003 -0.00001 -0.00002 -0.00006 0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00010 -0.00013 0.00001 -0.00015 -0.00002 -0.00017 -0.00003 0.00008 0.00023 0.00012 0.00026 0.00013 0.00028 -0.00008 0.00002 0.00000 -0.00035 -0.00035 -0.00033 -0.00029 -0.00026 -0.00028 0.00093 0.00094 0.00099 -0.00019 -0.00025 -0.00029 -0.00037 -0.00043 -0.00047 -0.00006 -0.00003 0.00028 0.00028 0.00029 0.00019 0.00020 0.00020 0.00020 0.00020 0.00021 0.00005 0.00011 0.00007 0.00007 0.00013 0.00009 0.00008 0.00014 0.00010 0.00000 -0.00006 0.00005 0.00006 0.00000 0.00011 0.00000 -0.00005 0.00006 0.00011 0.00013 0.00010 0.00012 0.00019 0.00021 -0.00017 -0.00017 -0.00023 -0.00006 -0.00006 -0.00012 -0.00019 -0.00020 -0.00025 0.00019 0.00019 0.00003 0.00003 -0.00013 -0.00014 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00002 0.00002 0.00005 0.00002 0.00006 0.00004 -0.00006 -0.00006 -0.00005 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00005 0.00005 0.00001 0.00001 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 3.09057 3.07298 3.58835 3.59169 2.76990 1.90392 2.77732 1.87788 2.80854 1.88136 2.79972 1.87636 2.36438 2.80166 1.98587 2.39404 2.70173 2.23835 2.93606 2.95549 2.09388 2.91805 2.08903 2.91722 2.10802 2.90226 2.08988 2.70684 2.62525 2.07983 2.09083 2.10123 2.74646 2.71061 2.70596 2.72949 2.69955 2.06979 2.64079 2.06506 2.63674 2.06669 2.06726 2.65505 2.69432 2.06854 2.07061 2.12801 1.90414 1.84099 1.84393 1.93309 1.78454 1.89963 1.86472 1.86143 1.91074 1.96667 1.77723 1.89662 2.11134 1.95858 1.92103 1.83605 2.03483 1.84766 1.84966 1.90579 1.92794 1.82302 1.99102 1.90883 1.89965 2.01642 1.91409 1.90703 1.86220 1.89346 1.86451 1.86386 1.87884 1.89551 1.98691 1.89785 1.93751 2.11393 2.00004 2.16914 1.89035 1.84040 1.94771 1.92707 1.94562 1.90993 2.13180 2.13400 2.01738 2.01873 2.17467 2.08974 2.09837 2.06560 2.11917 2.07190 2.09007 2.12118 2.09264 2.09096 2.09917 2.11209 2.06320 2.10789 2.09582 2.08422 2.10314 2.01124 2.16266 2.10929 2.11928 2.08783 2.07600 2.08933 2.10253 2.09102 3.25432 3.35053 -0.13428 1.89431 -2.45035 -0.42176 1.80929 -2.44530 -3.12003 0.00887 -0.78526 2.34364 1.17259 -1.98169 -0.54645 1.75039 -2.54730 1.09723 -1.10583 3.13740 -2.79746 -0.65733 1.44183 1.38877 -2.83139 -0.75928 -2.29070 1.88783 -0.15042 2.03654 -0.06812 -2.10636 -3.13640 0.00564 -1.23162 0.93477 3.06657 2.81343 -1.30336 0.82843 0.76214 2.92853 -1.22286 -1.43866 0.69393 2.69704 0.81756 2.95015 -1.32992 2.86776 -1.28284 0.72028 1.09325 -0.97774 3.13560 -1.06120 -3.13219 0.98115 3.08517 1.01417 -1.15568 -0.08023 3.05588 -2.27601 0.86010 1.98459 -1.16248 0.90191 -1.10508 3.05123 2.96432 0.95733 -1.16955 -1.17051 3.10569 0.97881 -3.12962 0.00144 0.02594 -3.12619 -3.13819 -0.00555 -0.00975 3.12290 -0.02458 3.10713 3.12700 -0.02448 -3.10166 0.07097 0.02900 -3.08156 0.00829 -3.13335 -3.12311 0.01843 3.14134 -0.00069 -0.01026 3.13090 -0.00867 3.13607 -3.14115 0.00359 -0.00815 -3.13675 3.10226 -0.02635 0.00910 -3.13568 -3.13244 0.00597 -3.12061 -0.00587 0.02146 3.13621 -0.01729 -3.13222 3.11140 -0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.001733 0.000405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.821804e-08 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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 7 7 8 9 9 10 10 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 5 6 9 17 13 37 14 38 16 40 18 46 19 15 33 11 26 12 14 15 29 16 30 19 31 18 32 20 22 34 35 36 21 23 24 26 25 39 27 41 25 42 43 28 28 44 45 1.6354 1.6262 1.899 1.9007 1.4658 1.0075 1.4697 0.9937 1.4863 0.9956 1.4815 0.9929 1.2512 1.4826 1.0509 1.2669 1.4297 1.1845 1.5537 1.564 1.108 1.5442 1.1055 1.5437 1.1155 1.5358 1.1059 1.4324 1.3892 1.1006 1.1064 1.1119 1.4534 1.4344 1.4319 1.4444 1.4285 1.0953 1.3974 1.0928 1.3953 1.0936 1.0939 1.405 1.4258 1.0946 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 5 5 5 6 6 9 13 14 16 18 1 1 15 11 2 2 2 14 14 15 3 3 3 13 13 16 9 9 9 13 13 19 4 4 4 14 14 18 1 1 20 7 7 7 16 16 34 8 8 15 17 17 21 20 20 24 17 17 25 20 20 27 21 21 25 22 22 24 10 10 21 23 23 28 26 26 27 1 1 1 1 1 1 2 3 4 7 9 9 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 9 17 9 17 17 37 38 40 46 15 33 33 26 14 15 29 15 29 29 13 16 30 16 30 30 13 19 31 19 31 31 14 18 32 18 32 32 20 22 22 16 34 35 34 35 35 15 36 36 21 23 23 24 26 26 25 39 39 27 41 41 25 42 42 24 43 43 21 28 28 28 44 44 27 45 45 121.9259 109.0996 105.4803 105.6469 110.7556 102.2527 108.846 106.8397 106.6506 109.4762 112.6814 101.821 108.6652 120.971 112.2226 110.0635 105.2002 116.5828 105.8637 105.9796 109.1983 110.4609 104.4506 114.0754 109.3651 108.8442 115.5343 109.6666 109.262 106.6938 108.4922 106.829 106.7857 107.6493 108.6029 113.8433 108.7426 111.0132 121.1172 114.5942 124.2841 108.3125 105.4461 111.5962 110.4113 111.4766 109.4291 122.144 122.2697 115.5855 115.664 124.5999 119.7334 120.2276 118.3506 121.4192 118.7099 119.7528 121.5352 119.899 119.804 120.2731 121.0143 118.213 120.7727 120.0817 119.4174 120.5007 115.2356 123.9115 120.8528 121.4262 119.6237 118.946 119.7101 120.4659 119.8062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 10 11 12 2 -1 186.4609 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 5 5 6 6 17 17 5 5 6 6 9 9 37 37 37 38 38 38 40 40 40 46 46 46 1 1 1 33 33 33 11 11 2 2 2 15 15 15 29 29 29 2 2 2 14 14 14 29 29 29 3 3 3 13 13 13 30 30 30 9 9 13 13 31 31 4 4 4 14 14 14 32 32 32 1 1 22 22 1 1 20 20 17 17 23 23 17 17 21 21 20 20 26 26 20 20 24 24 17 17 39 39 20 20 41 41 21 21 42 42 10 10 21 21 23 23 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 9 9 9 9 9 9 17 17 17 17 17 17 13 13 13 14 14 14 16 16 16 18 18 18 15 15 15 15 15 15 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 15 33 15 33 15 33 20 22 20 22 20 22 14 15 29 13 16 30 14 18 32 16 34 35 13 19 31 13 19 31 21 28 3 16 30 3 16 30 3 16 30 9 19 31 9 19 31 9 19 31 4 18 32 4 18 32 4 18 32 8 36 8 36 8 36 7 34 35 7 34 35 7 34 35 21 23 21 23 25 39 25 39 24 26 24 26 27 41 27 41 25 42 25 42 10 28 10 28 24 43 24 43 28 44 28 44 22 43 22 43 27 45 27 45 26 45 26 -7.6865 108.5354 -140.386 -24.1641 103.6743 -140.1038 -178.7696 0.4951 -44.999 134.2656 67.177 -113.5584 -31.3048 100.2886 -145.9495 62.8864 -63.3391 179.7787 -160.2664 -37.647 82.6268 79.5175 -162.2809 -43.5604 -131.2368 108.179 -8.6015 116.7062 -3.878 -120.6586 -179.6992 0.3252 -70.5828 53.5422 175.6845 161.1866 -74.6883 47.454 43.6561 167.7812 -70.0765 -82.4321 39.7528 154.5249 46.839 169.0238 -76.2041 164.3059 -73.5093 41.2629 62.6391 -56.0166 179.6535 -60.8053 -179.4611 56.209 176.7668 58.111 -66.2188 -4.6033 175.0819 -130.4117 49.2734 113.6974 -66.6174 51.6855 -63.3064 174.8357 169.8464 54.8546 -67.0033 -67.0541 177.954 56.0962 -179.3249 0.0713 1.4843 -179.1195 -179.7978 -0.31 -0.5597 178.9281 -1.4062 178.0268 179.1662 -1.4009 -177.7125 4.0655 1.6607 -176.5613 0.4752 -179.5301 -178.9401 1.0546 179.9827 -0.0409 -0.5914 179.385 -0.4932 179.6868 -179.9714 0.2085 -0.4673 -179.7221 177.7462 -1.5086 0.5181 -179.6638 -179.4765 0.3416 -178.7963 -0.3335 1.2295 179.6923 -0.9898 -179.4629 178.2699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 392.2587999999998 AuxInfo=1/0/N:27,25,24,23,28,22,19,18,21,20,26,15,16,17,13,14,12,10,9,11,8,7,4,2,3,5,6,1/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.3,17.1,18.2,20.2,21.1,26.1,27.1/rA:46SOOOO1O1OO1NN2N2N1CCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s10;s11;s2;s3s13;s9s13;s4s14;s1;s7s16;s8s15;s17;s20;s17;s20;s21;s22s24;s10s21;s23;s26s27;s13;s14;s15;s16;s9;s18;s18;s19;s2;s3;s22;s4;s23;s24;s25;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.592045 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4.863593 5.769704 2.423675 5.614617 6.153039 1.415229 0.000000 2.687484 6.014973 4.200990 6.878706 2.832674 3.718218 8.323908 4.921518 3.632447 5.098083 5.571845 6.202177 4.887707 5.016747 3.708014 6.461718 1.390512 6.948252 4.436949 2.432707 2.808432 0.000000 3.102215 5.295035 3.520251 6.072055 4.489579 2.910671 6.340335 5.905853 3.327060 4.191423 4.811651 5.573997 4.591803 3.825575 4.199606 4.995356 2.449477 4.955305 5.525363 1.404439 2.433019 3.723825 0.000000 4.544132 7.141519 4.149025 6.907423 5.132319 5.189838 7.785704 7.003536 5.188088 2.871874 3.354037 4.092825 5.865240 5.377602 5.199625 6.517852 2.778511 6.491672 6.308320 2.432981 1.404395 2.414052 3.712260 0.000000 3.998300 6.918714 4.429171 7.128232 4.218226 4.892226 8.428339 6.179624 4.799162 4.266941 4.682537 5.300797 5.651284 5.539964 4.704851 6.834190 2.405488 7.105257 5.548527 2.808590 2.432714 1.391755 4.212958 1.395163 0.000000 5.213803 7.173262 4.041688 6.623358 6.303319 5.359752 6.610598 7.928645 5.547915 1.403410 2.208314 3.207870 6.099740 5.069471 5.868468 5.905323 3.703970 5.382550 7.264242 2.432868 1.404460 4.212820 2.788761 2.450129 3.723902 0.000000 4.494545 6.089953 3.988187 6.299933 5.883697 4.169710 5.974839 7.187271 4.568281 3.677396 4.288411 5.063394 5.428241 4.333524 5.334174 5.162141 3.721299 4.704242 6.742014 2.432716 2.808588 4.865366 1.395144 4.212912 5.060600 2.413977 0.000000 5.381886 6.983869 4.227686 6.571273 6.662397 5.243595 6.119235 8.100786 5.541278 2.395596 3.044676 3.907419 6.124667 4.929615 6.069488 5.621181 4.207231 4.932933 7.520211 2.808529 2.432811 5.060522 2.414114 3.723882 4.865469 1.395069 1.391763 0.000000 4.842771 2.049586 2.721772 2.647177 5.260245 5.925463 5.112621 3.879946 3.411547 7.575165 7.286065 7.213674 1.097136 2.180214 2.138467 2.827052 4.933866 4.229443 2.770299 5.263781 5.904631 5.290438 5.481077 6.198581 5.918417 6.644066 6.273320 6.811146 0.000000 4.007310 2.642810 2.048347 3.355765 5.173751 4.416336 4.064371 4.908088 2.736345 5.965990 5.946699 6.165331 2.172353 1.095827 2.868737 2.140076 3.993587 2.762489 4.242017 3.623585 4.462297 5.033526 3.104768 5.412381 5.657391 4.795935 3.583843 4.417237 3.080755 0.000000 2.835014 3.354928 2.632523 4.534243 3.134023 4.161846 6.522818 3.106304 2.132855 6.348735 6.387296 6.640449 2.160178 2.882098 1.092969 4.284406 2.716759 5.276928 2.111146 3.467891 4.218892 2.904701 4.119987 4.329201 3.756954 5.324368 5.245721 5.761439 2.451268 3.289391 0.000000 6.262616 2.722143 3.372109 2.038381 7.224232 6.751851 2.642934 6.083884 4.716831 7.695112 7.336923 7.196749 2.882686 2.177531 4.328052 1.095562 6.336828 2.159998 5.323020 6.010112 6.623125 7.187719 5.521746 7.442461 7.699325 6.763617 5.702498 6.334998 3.182775 2.486509 4.858663 0.000000 2.395627 2.603097 3.645573 5.178889 3.424533 2.742159 6.315296 3.172835 1.026516 7.094539 7.383450 7.824304 2.592911 2.904177 2.165312 4.194090 3.393288 5.075338 3.040291 3.702323 5.000281 4.503562 3.298365 5.806968 5.602746 5.756424 4.373223 5.498439 3.653899 2.327139 2.968367 4.234614 0.000000 6.640183 5.010711 2.577235 2.656988 7.739988 7.138226 2.028601 7.610079 5.634019 5.238032 4.608201 4.287670 4.249318 2.821884 5.264988 2.182854 5.882314 1.094257 6.648288 5.076626 5.021096 6.548755 4.831544 5.790668 6.506550 4.715459 4.523045 4.461451 4.430833 3.162756 5.178401 3.079788 5.454249 0.000000 6.411598 4.618040 3.253487 3.352036 7.663793 6.604864 2.059120 7.449851 5.316399 5.912486 5.589127 5.538802 4.291482 2.822372 5.330364 2.185041 6.010354 1.094263 6.699519 5.153684 5.458577 6.983591 4.442862 6.519900 7.207838 5.109935 4.026469 4.403686 4.807436 2.595994 5.552210 2.534243 4.828360 1.780375 0.000000 4.315833 3.333829 4.659097 5.321697 3.953148 5.602096 7.760983 2.023175 3.388851 8.833214 8.792739 8.919323 2.900756 4.362716 2.219566 5.403340 4.916046 6.768672 1.103946 5.871509 6.706507 4.916070 6.366380 6.694249 5.873372 7.824680 7.534194 8.190964 2.685085 4.888407 2.502718 5.618675 4.046939 6.905814 7.172291 0.000000 5.527571 0.971903 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-2.4390 -8.3463 -1.5493 8.8323 -202.4147 -170.0422 -159.2258 -33.9245 -9.1996 -22.2612 -25.1871 7.1854 18.0018 -33.9245 -9.1996 -22.2612 -170.1021 -150.3134 -30.2122 28.4868 -84.6159 -11.9866 -23.3585 -22.2264 -5.7055 6.9932 -7353.1133 -5162.8741 -1429.6353 -382.4662 -121.9382 -689.9753 -266.7109 -76.3998 -146.1558 -2172.2404 -1279.4516 -1117.1894 -71.3913 11.4628 -76.3178 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 0 0 0 0 0 0 0 0 392.2587999999998 AuxInfo=1/0/N:27,25,24,23,28,22,19,18,21,20,26,15,16,17,13,14,12,10,9,11,8,7,4,2,3,5,6,1/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.3,17.1,18.2,20.2,21.1,26.1,27.1/rA:46SOOOO1O1OO1NN2N2N1CCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s10;s11;s2;s3s13;s9s13;s4s14;s1;s7s16;s8s15;s17;s20;s17;s20;s21;s22s24;s10s21;s23;s26s27;s13;s14;s15;s16;s9;s18;s18;s19;s2;s3;s22;s4;s23;s24;s25;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044717 0.000000 5.733316 3.038177 0.000000 5.410066 2.617818 2.881952 0.000000 1.635436 5.482537 5.984267 6.354448 0.000000 1.626187 6.022332 7.107660 6.246436 2.851660 0.000000 5.956705 5.206530 4.258349 2.743343 7.117822 6.644720 0.000000 3.904927 3.468543 5.982784 5.291370 4.181831 4.238024 7.309653 0.000000 1.898956 3.243762 4.530738 3.821407 2.883239 2.813585 5.072773 2.731000 0.000000 6.637466 8.688046 7.344871 6.783190 7.666731 7.046997 4.397329 9.738080 7.036201 0.000000 7.738436 9.529881 8.209637 7.416886 8.853833 8.024104 4.822772 10.684226 8.029181 1.266858 0.000000 8.878183 10.477165 9.131433 8.235412 10.026379 9.098632 5.548462 11.725766 9.107178 2.441472 1.184483 0.000000 4.082575 1.465762 2.464916 2.977457 4.315692 5.339931 5.037623 3.534484 2.577426 7.933445 8.902645 9.931327 0.000000 4.302249 2.507000 1.469708 2.432883 4.716130 5.641541 3.844070 4.866927 3.094741 6.686441 7.633368 8.639238 1.553698 0.000000 2.824097 2.483395 3.879177 3.941702 3.017334 4.010943 5.685806 2.450272 1.482626 7.971657 9.009493 10.097658 1.563950 2.652289 0.000000 4.365775 3.008616 2.476108 1.486255 5.260394 5.399962 2.446086 5.207298 3.115197 5.748741 6.561167 7.507157 2.599191 1.544153 3.349144 0.000000 1.900654 5.655160 5.392202 5.252971 2.818945 2.906482 4.965302 5.522581 2.958117 4.868637 6.038768 7.208740 4.558217 4.090911 3.844797 3.919225 0.000000 5.259350 4.447888 2.980378 2.439619 6.165990 6.265032 1.481508 6.700737 4.397741 4.670425 5.393680 6.279470 3.975410 2.580772 4.738633 1.535798 4.259592 0.000000 3.774834 2.693150 4.950012 4.777650 3.812720 4.569564 6.879567 1.251165 2.474246 9.394281 10.392887 11.458764 2.493221 3.931339 1.543742 4.576654 5.177643 6.064203 0.000000 2.911726 6.017986 5.697013 5.003035 4.162090 3.395480 4.115059 6.186989 3.528086 3.761189 4.829144 5.967142 5.149774 4.456084 4.654611 3.776225 1.432394 3.802431 5.964221 0.000000 4.230012 6.920959 5.992443 5.556843 5.250407 4.789750 4.003688 7.527435 4.813965 2.427146 3.605741 4.783259 6.009246 5.000661 5.774258 4.283182 2.442791 3.761979 7.187397 1.453362 0.000000 2.782133 6.243146 5.448175 5.983116 2.932115 3.990399 5.628226 6.317395 3.901031 5.077945 6.331265 7.514547 4.948182 4.358048 4.378638 4.538253 1.389222 4.683949 5.772889 2.494697 2.849174 0.000000 3.259860 5.965645 6.197690 4.807152 4.803849 3.191075 4.018910 5.924254 3.499036 4.278647 5.087032 6.101975 5.408785 4.905657 4.863612 3.919692 2.538231 4.126391 5.949293 1.434390 2.497519 3.820912 0.000000 4.692703 7.415206 6.032452 6.259759 5.302976 5.524706 4.805737 8.139936 5.451057 2.801313 4.065742 5.225796 6.309171 5.214640 6.143917 4.857117 2.795299 4.230852 7.633509 2.501621 1.431931 2.446578 3.806687 0.000000 4.135690 7.122726 5.782535 6.457599 4.345295 5.209340 5.553208 7.626249 5.088937 4.196398 5.460080 6.616219 5.848991 4.933096 5.558509 4.978038 2.424319 4.668029 7.028207 2.883179 2.460937 1.428538 4.317115 1.395300 0.000000 5.399721 7.630749 6.703339 5.850800 6.581472 5.713760 3.749610 8.429255 5.762459 1.429684 2.347986 3.478877 6.920329 5.829111 6.817146 4.810297 3.765436 4.021814 8.175880 2.488411 1.444382 4.293319 2.850938 2.508587 3.785351 0.000000 4.655185 6.765839 6.858900 5.143880 6.197374 4.453840 3.769419 7.030042 4.706278 3.787207 4.287300 5.150296 6.383518 5.720766 6.043692 4.474966 3.792293 4.346584 7.097871 2.451265 2.852469 4.945386 1.397448 4.284359 5.138075 2.447940 0.000000 5.572764 7.555868 7.093700 5.654674 6.977895 5.584271 3.621956 8.213249 5.717908 2.501865 2.866591 3.735679 7.078595 6.141336 6.928756 4.890125 4.285433 4.296531 8.134550 2.855991 2.478238 5.149970 2.462395 3.791010 4.939021 1.404988 1.425768 0.000000 4.731406 2.056178 2.529205 3.862779 4.594745 6.091962 5.901859 3.993770 3.458145 8.680970 9.690214 10.729834 1.108037 2.140770 2.151234 3.499072 5.226458 4.712008 2.788249 5.980977 6.760370 5.368604 6.387998 6.865414 6.242441 7.754260 7.403946 8.033379 0.000000 3.909843 3.445979 2.047673 3.394528 4.131381 5.393965 4.197545 5.233274 3.194457 6.262631 7.317843 8.384004 2.185191 1.105463 2.817119 2.170062 3.449039 2.806375 4.271258 4.019526 4.460786 3.437298 4.769881 4.435576 3.973586 5.475641 5.694114 6.008737 2.531491 0.000000 2.683538 3.391757 4.163329 4.797690 2.291093 4.086275 6.274066 3.095891 2.129261 8.069220 9.192021 10.323661 2.190207 3.029298 1.115515 3.968430 3.664703 5.175607 2.150499 4.750294 5.791085 3.883009 5.232047 5.926106 5.114358 6.991963 6.506102 7.293475 2.345323 2.800811 0.000000 3.485852 3.276386 3.420647 2.116764 4.610553 4.361895 2.767940 4.669947 2.319973 5.510708 6.366798 7.362830 2.806110 2.169077 3.005068 1.105917 3.170498 2.190846 4.233868 2.975343 3.777337 4.060371 2.947372 4.555582 4.681958 4.372468 3.669329 4.323710 3.832919 2.529777 3.661636 0.000000 2.351170 3.524760 5.354090 4.256351 3.387636 2.662317 5.645733 2.136211 1.050885 7.692097 8.616186 9.656473 3.234360 3.968752 2.073602 3.845081 3.711814 5.172896 2.384325 4.141455 5.515544 4.770837 3.788078 6.289581 5.991115 6.347060 4.918891 6.100574 4.104983 4.202665 2.819961 2.997138 0.000000 6.160972 4.653520 2.615388 2.715781 6.906600 7.266945 2.067538 7.324220 5.209472 5.305876 5.945549 6.737598 4.261315 2.802252 5.297275 2.179220 5.184337 1.100599 6.572888 4.836507 4.666342 5.421711 5.226008 4.919609 5.293145 4.882830 5.399863 5.234923 4.813317 3.104194 5.698032 3.102093 6.004960 0.000000 4.933844 5.106034 3.443028 3.419034 5.760824 5.997939 2.150731 6.998163 4.475760 3.909069 4.798571 5.786489 4.349790 2.915180 4.889287 2.197060 3.617085 1.106413 6.342247 3.188406 2.897513 3.851159 3.849151 3.167336 3.639463 3.342175 4.165149 3.943560 5.014523 2.700875 5.116110 2.530552 5.346430 1.801552 0.000000 4.718599 2.813911 5.002185 5.250206 4.484741 5.616344 7.532072 2.070585 3.479956 10.208568 11.221195 12.286140 2.721422 4.258567 2.258783 5.148696 6.033949 6.617016 1.111923 6.888117 8.032970 6.459719 6.967417 8.361254 7.671765 9.051834 8.103475 9.079081 2.592623 4.628983 2.608413 5.006088 3.488978 6.971796 6.934737 0.000000 5.175320 1.007503 3.059955 1.728346 5.875402 6.036859 4.410139 3.963063 3.333532 8.140896 8.892226 9.784208 2.029184 2.508619 2.997659 2.473912 5.584298 3.862396 3.394798 5.704089 6.544401 6.296560 5.511974 7.170625 7.069430 7.088655 6.144696 6.903757 2.841754 3.551052 3.980079 2.788756 3.589330 4.109223 4.655689 3.713749 0.000000 6.245387 2.682669 0.993731 2.502431 6.606546 7.506366 4.311574 5.974464 4.810521 7.873406 8.646546 9.508633 2.632792 1.998434 4.162244 2.653438 6.049701 3.277663 5.012410 6.243694 6.606547 6.263596 6.547670 6.798317 6.645695 7.189937 7.114568 7.417019 2.769243 2.867369 4.647061 3.642036 5.494919 2.846377 3.987214 5.012664 2.587293 0.000000 2.832555 6.302803 5.622804 6.473835 2.348960 4.165167 6.479331 6.126597 4.040332 6.149257 7.408198 8.589562 4.923361 4.578539 4.232056 5.071532 2.154020 5.408324 5.513770 3.472886 3.944257 1.095287 4.691535 3.446393 2.208411 5.388314 5.910041 6.214092 5.155590 3.608431 3.492448 4.643856 4.891708 6.056042 4.652993 6.090558 6.526917 6.468129 0.000000 5.931219 3.563974 3.635447 0.995582 7.025823 6.615546 2.161337 6.034150 4.458415 6.433800 6.919700 7.643341 3.947907 3.266052 4.801050 2.011989 5.599414 2.417842 5.641370 5.093553 5.512006 6.400837 4.748578 6.335364 6.740086 5.555576 4.808619 5.216503 4.848558 4.115160 5.655999 2.502902 4.825063 2.719055 3.462676 6.179069 2.613570 3.255008 7.018714 0.000000 2.811758 5.632373 6.385625 4.857288 4.442779 2.415749 4.644268 5.090084 2.954507 5.370487 6.161209 7.150020 5.183301 5.000720 4.420761 4.130018 2.801445 4.692017 5.291829 2.193130 3.487413 4.186380 1.092781 4.689572 4.967705 3.943003 2.164885 3.451224 6.182437 4.967029 4.872979 3.044574 2.983269 5.778779 4.562094 6.363891 5.249358 6.663605 4.872114 4.907615 0.000000 5.786246 8.256604 6.593372 6.917439 6.350423 6.587116 5.157463 9.190637 6.490922 2.410970 3.586523 4.665404 7.174804 5.958433 7.139789 5.566351 3.888839 4.687080 8.649838 3.480192 2.174206 3.444936 4.669426 1.093647 2.168962 2.715324 4.902315 4.114800 7.690572 5.193065 6.920062 5.395608 7.337851 5.226980 3.609657 9.342093 7.968034 7.360229 4.363143 6.904726 5.629317 0.000000 4.965096 7.784709 6.182865 7.242138 4.870363 6.108380 6.370058 8.364169 5.941994 4.834205 6.062290 7.167908 6.440213 5.515401 6.221231 5.760036 3.412972 5.386528 7.675702 3.977039 3.454720 2.184623 5.411000 2.166335 1.093946 4.672382 6.206408 5.913555 6.672476 4.474713 5.639789 5.590966 6.877138 5.851430 4.341083 8.213326 7.808746 7.110575 2.538786 7.567436 6.044982 2.510084 0.000000 5.249895 7.042197 7.477137 5.414049 6.858464 4.800953 4.236088 7.158305 5.124464 4.672930 4.966167 5.666531 6.864710 6.343632 6.504777 5.017746 4.690503 5.017720 7.382489 3.443737 3.946915 5.925967 2.159471 5.378817 6.209666 3.431595 1.094625 2.177547 7.933902 6.461615 7.089422 4.199445 5.130009 6.040344 5.021497 8.412058 6.357373 7.609763 6.839589 4.985886 2.489555 5.977616 7.285175 0.000000 6.632241 8.329359 7.847254 6.241314 8.063299 6.552660 4.002828 9.100927 6.687210 2.768792 2.619173 3.177801 7.966795 6.995067 7.898765 5.653298 5.381127 4.938301 9.062851 3.951562 3.473981 6.220299 3.446473 4.681503 5.915756 2.176166 2.187807 1.095720 8.938990 6.938669 8.321464 5.175099 7.009063 5.776432 4.693622 10.004322 7.598816 8.096083 7.292748 5.657895 4.344355 4.821927 6.840323 2.500210 0.000000 5.539743 5.577083 4.912188 3.265507 6.830278 6.050257 0.992928 7.222965 4.867334 3.806528 4.246807 5.031478 5.331630 4.239767 5.713851 2.788016 4.490817 2.040024 6.915730 3.442744 3.360268 5.290385 3.195497 4.379462 5.237190 2.972697 2.798603 2.667201 6.270409 4.465645 6.280812 2.712784 5.378414 2.885749 2.338034 7.683100 4.800361 5.044530 6.219056 2.715845 3.906702 4.786100 6.146943 3.302085 3.105499 0.000000 0.2498588 0.1208187 0.1008761 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= 302 302 304 304 304 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 18540 LenP2D= 56906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.73D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 303 303 303 303 304 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1761.18945175782 -1760.33581704968 0.853634708137 -1759.30068297620 1.035134073481 -1761.70974373321 -2.409060757011 -1761.63927016065 0.070473572563 -1761.69277218053 -0.053502019878 -1761.96755986667 -0.274787686140 -1761.98402070413 -0.016460837469 -1761.98746398345 -0.003443279319 -1761.98885701325 -0.001393029799 -1761.98893813959 -0.000081126335 -1761.98897913093 -0.000040991346 -1761.98899528239 -0.000016151460 -1761.98899965418 -0.000004371790 -1761.98901393800 -0.000014283820 -1761.98901422538 -0.000000287379 -1761.98901189131 0.000002334077 -1761.98901470313 -0.000002811825 -1761.98901501596 -0.000000312833 -1761.98901502449 -0.000000008524 -1761.98901502508 -0.000000000591 -1761.98901502510 -0.000000000025 -1761.98901502522 -0.000000000115 -1761.98901503 23 1.757770163489e+03 -1.022397574520e+04 3.660196964861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539581. IVT= 338106 IEndB= 338106 NGot= 2818572288 MDV= 1432196608 LenX= 1432196608 LenY= 1432091191 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= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.59579013e-01 -3.28366939e+00 -6.09536786e-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 39 40 41 42 43 44 45 46 16 8 8 8 8 8 8 8 7 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 1 -0.048371848 -0.095209841 -0.040848287 0.019765600 0.009622936 0.018197591 -0.020342609 0.016974541 0.005056787 0.014869923 0.014468560 -0.028852146 0.098409445 0.099359442 -0.102017582 -0.017854045 0.040238010 0.175079595 -0.009282545 -0.025840820 -0.013736225 0.018103385 0.012388103 0.011689716 -0.009120346 -0.052420895 -0.003671916 -0.027173496 0.016796352 -0.007694837 0.005200221 0.044851673 0.030188115 -0.015985267 -0.072883268 -0.054294811 -0.001214224 -0.006489645 -0.005211453 0.000604269 0.000528018 -0.008356239 0.006066074 0.013344446 0.036086821 -0.002372619 0.008629229 0.007543790 -0.018927906 0.010746276 -0.042411040 -0.002070470 0.019739399 0.009567073 0.007034776 -0.016574646 -0.019172646 0.008076975 -0.002413528 0.016338330 -0.005913655 0.005577868 -0.009174718 0.014754928 0.001719330 0.003391874 -0.005518834 -0.021492881 0.024482878 0.002205677 0.011506697 -0.022396466 -0.023509214 -0.004340834 -0.007853452 0.012102058 -0.005515835 0.038255084 0.018538134 0.003100492 0.003759723 -0.016833620 -0.000963660 -0.004824760 -0.006539854 -0.001932180 -0.011620364 -0.001764005 0.004188882 0.003345228 -0.011038258 0.001242330 -0.005385696 0.006679006 -0.001568906 0.016075147 0.005493437 0.008502195 -0.001908535 -0.000180814 0.002476851 -0.003381462 -0.001274318 0.009643722 0.008692946 0.000403964 -0.004935751 -0.011900722 0.006264122 -0.015257050 -0.000038665 -0.002207383 -0.008201694 -0.016950648 0.008768006 0.002782272 0.003308314 -0.008100350 -0.015794832 -0.003868035 0.007251600 0.007793577 -0.000480498 -0.006582630 -0.001711655 0.001341968 -0.000675971 0.002669530 -0.004937628 0.000639724 -0.001991091 0.005565330 -0.006561560 -0.001011333 -0.000438117 0.008184518 -0.012340387 0.013460637 0.175079595 0.028090207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1762.12917240275 -1762.12921300980 -0.000040607054 -1762.12921071892 0.000002290881 -1762.12921335753 -0.000002638610 -1762.12921388628 -0.000000528749 -1762.12921395964 -0.000000073362 -1762.12921399318 -0.000000033539 -1762.12921399428 -0.000000001096 -1762.12921399483 -0.000000000554 -1762.12921399480 0.000000000037 -1762.12921399 10 1.754833596897e+03 -1.010868262877e+04 3.604046519897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539581. IVT= 338106 IEndB= 338106 NGot= 2818572288 MDV= 1432196608 LenX= 1432196608 LenY= 1432091191 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= 52650 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74106 1.22732 0.97867 1.00403 1.13804 0.62528 1.79765 1.79597 1.79649 0.20955 0.20998 0.20796 0.70266 0.67782 0.70523 0.50811 0.48131 0.27723 1.13230 0.85952 0.93930 0.91571 1.16153 1.12341 1.16562 0.41955 0.36859 0.37377 1.13235 0.85944 0.94487 0.92272 1.30912 0.99683 1.13070 0.50206 0.23011 0.40475 1.13227 0.85960 0.93017 0.93003 1.14566 1.09323 1.21748 0.43235 0.35673 0.44554 1.13286 0.85889 0.98004 1.01626 1.14788 1.12311 0.98958 0.45623 0.44951 0.37112 1.13288 0.85887 0.98194 1.01846 1.24425 1.15834 0.85300 0.50074 0.45547 0.30410 1.13236 0.85949 0.94457 0.91562 1.25311 1.13273 1.04607 0.49051 0.39393 0.29680 1.13258 0.85912 0.98273 0.86065 1.32291 0.96547 1.06823 0.43676 0.34257 0.21577 1.15980 0.83041 0.85633 0.91784 1.08162 0.87309 0.95363 0.39736 0.33087 0.18076 1.15968 0.83031 0.87985 0.76228 0.86664 1.02242 1.03277 0.00091 0.24863 0.25437 1.15947 0.83072 0.88958 0.51877 1.02146 1.00938 0.98154 0.07114 0.25014 0.29121 1.16059 0.82943 0.96961 0.84173 0.88531 0.92402 0.82597 0.17576 0.22609 0.19092 1.17447 0.81397 0.73752 0.59862 0.88027 0.77902 0.87635 0.11921 0.02446 0.10795 1.17443 0.81399 0.73912 0.58300 0.89319 0.82789 0.83007 0.05530 0.11555 0.11683 1.17434 0.81401 0.73236 0.60115 0.82921 0.91613 0.86635 0.02986 0.12958 0.09447 1.17444 0.81396 0.74398 0.57167 0.86811 0.79653 0.88623 0.01620 0.02569 0.16956 1.17443 0.81368 0.73985 0.66603 0.78967 0.85951 0.91777 -0.01226 0.19207 0.13576 1.17439 0.81410 0.74059 0.64269 0.84974 0.95166 0.78937 0.09579 0.26307 0.08296 1.17472 0.81389 0.80453 0.45399 0.93808 0.64975 0.85771 0.12932 0.13751 0.07012 1.17434 0.81372 0.75216 0.46896 0.88613 0.80700 0.91720 -0.36862 0.12748 -0.08302 1.17431 0.81374 0.74878 0.49669 0.88952 0.81756 0.90857 -0.14949 0.14998 -0.04119 1.17439 0.81398 0.75541 0.58053 0.93164 0.78019 0.90018 0.07681 0.21059 0.06464 1.17435 0.81397 0.75196 0.56425 0.94185 0.79038 0.88891 0.18987 0.22142 0.08142 1.17438 0.81396 0.75568 0.56999 0.94565 0.77406 0.89135 0.17357 0.18643 0.08916 1.17440 0.81410 0.75379 0.54860 0.88891 0.79042 0.92935 -0.02393 0.19723 0.15825 1.17437 0.81385 0.76353 0.40232 0.81347 0.84705 0.91514 -0.05486 0.16624 0.02308 1.17440 0.81407 0.75436 0.54905 0.89044 0.78683 0.92967 -0.01040 0.20432 0.15924 1.17433 0.81407 0.74564 0.56198 0.91882 0.82150 0.89051 0.16716 0.22893 0.05842 0.51353 0.23642 0.51520 0.26226 0.49663 0.20380 0.51042 0.19589 0.47313 0.18300 0.51079 0.22310 0.51447 0.26970 0.50903 0.28661 0.45465 0.15986 0.47877 0.16409 0.50322 0.18917 0.46451 0.14855 0.50795 0.20263 0.51070 0.20001 0.51272 0.23403 0.51283 0.23809 0.51087 0.23105 0.48324 0.15247 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 39 40 41 42 43 44 45 46 S O O O O O O O N 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 H 0.915644 -0.459296 -0.432949 -0.543068 -0.525485 -0.508051 -0.465205 -0.186789 -0.581700 -0.057850 -0.023423 -0.029438 -0.111838 -0.149364 -0.187465 -0.066372 -0.276503 -0.404374 -0.029633 0.504656 0.191540 -0.288370 -0.418388 -0.374240 -0.231120 0.135809 -0.251993 -0.381351 0.250042 0.222541 0.299567 0.293691 0.343869 0.266105 0.215831 0.204363 0.385493 0.357134 0.307616 0.386939 0.289420 0.289295 0.253247 0.249086 0.258086 0.364291 0.00000 -2.16842584e+00 -4.07200606e-01 -5.41501789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5116 -1.0350 -1.3764 5.7744 -192.7710 -192.1312 -166.5782 -9.2820 -11.2142 -14.9768 -8.9442 -8.3044 17.2486 -9.2820 -11.2142 -14.9768 -49.7359 30.0554 -40.0350 -44.7662 48.8632 -93.6324 -58.6491 22.0675 -34.9359 -5.8832 -9879.1032 -3599.8225 -1784.9078 -139.4669 160.9698 -132.9218 -189.6208 335.0584 -314.5953 -2324.9848 -1790.7201 -925.4057 -51.6696 152.2977 -7.6007 0 -1762.129214 8.618E-9 1.04E-5 -6.6498044,-6.1741284,12.8239328,-6.9009503,-8.3375124,-11.1348918 C01 [X(C16H18N4O7S1)] -2.1684258 -0.4072006 -0.5415018 @ -0.000005609 -0.000017429 0.000060049 0.000028234 0.000011759 -0.000009626 0.000003454 0.000003908 0.000002026 -0.000033911 0.000005468 -0.000007128 0.000015814 0.000013556 -0.000012858 0.000000294 -0.000013839 -0.000025505 0.000008265 -0.000005136 0.000016342 0.000000452 0.000001458 0.000020356 -0.000006747 0.000009621 -0.000017565 0.000007130 0.000002537 -0.000012291 -0.000006107 0.000000442 0.000000948 -0.000005548 -0.000004867 -0.000009044 -0.000008622 -0.000007057 0.000006516 0.000002552 -0.000001547 -0.000001105 0.000009254 0.000026656 0.000031018 0.000010715 -0.000018967 0.000011215 0.000006027 0.000000042 0.000006660 0.000003088 -0.000000733 -0.000024605 -0.000010867 -0.000007142 -0.000017821 0.000000168 -0.000003165 -0.000002985 -0.000000053 -0.000001221 -0.000003467 0.000002488 -0.000000499 0.000006466 -0.000006611 -0.000004513 0.000003630 0.000002219 0.000001869 -0.000004535 0.000001299 0.000003239 0.000000226 0.000002297 0.000000788 -0.000000638 0.000004056 -0.000000907 0.000000318 -0.000007583 -0.000006425 -0.000003166 0.000001691 0.000003923 0.000000649 -0.000001676 0.000002730 0.000000291 0.000002194 -0.000003007 -0.000001251 -0.000003405 0.000004714 -0.000001659 0.000000111 -0.000008705 0.000007091 -0.000002823 0.000004412 -0.000006996 0.000001771 0.000008518 -0.000000550 0.000003010 0.000001825 0.000007966 -0.000017433 -0.000010573 0.000001752 0.000005564 0.000003431 -0.000005927 0.000002956 0.000001948 0.000004544 0.000010035 0.000003943 -0.000005212 -0.000001460 -0.000002422 0.000000692 0.000001258 0.000002840 -0.000000400 0.000004516 0.000006633 0.000002386 -0.000004704 -0.000005970 -0.000002704 -0.000003350 -0.000002629 -0.000004995 -0.000014405 0.000000493 -0.000009109 392.2587999999998 AuxInfo=1/0/N:27,25,24,23,28,22,19,18,21,20,26,15,16,17,13,14,12,10,9,11,8,7,4,2,3,5,6,1/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.3,17.1,18.2,20.2,21.1,26.1,27.1/rA:46SOOOO1O1OO1NN2N2N1CCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s10;s11;s2;s3s13;s9s13;s4s14;s1;s7s16;s8s15;s17;s20;s17;s20;s21;s22s24;s10s21;s23;s26s27;s13;s14;s15;s16;s9;s18;s18;s19;s2;s3;s22;s4;s23;s24;s25;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000132293 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H18N4O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.2587999999998 0 1 AuxInfo=1/0/N:27,25,24,23,28,22,19,18,21,20,26,15,16,17,13,14,12,10,9,11,8,7,4,2,3,5,6,1/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.3,17.1,18.2,20.2,21.1,26.1,27.1/rA:46SOOOO1O1OO1NN2N2N1CCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s10;s11;s2;s3s13;s9s13;s4s14;s1;s7s16;s8s15;s17;s20;s17;s20;s21;s22s24;s10s21;s23;s26s27;s13;s14;s15;s16;s9;s18;s18;s19;s2;s3;s22;s4;s23;s24;s25;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16575.inp" -scrdir="/scratch/" chk=000132293-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132293 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 32 16 16 16 16 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 0 0 2 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 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 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| 0.000283 0.000076 0.035417 0.013305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.213702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2987.6733785886 324 756 324 107 107 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 46 46 46 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 0 0 0 0 0 0 0 0 392.2587999999998 AuxInfo=1/0/N:27,25,24,23,28,22,19,18,21,20,26,15,16,17,13,14,12,10,9,11,8,7,4,2,3,5,6,1/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.3,17.1,18.2,20.2,21.1,26.1,27.1/rA:46SOOOO1O1OO1NN2N2N1CCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s10;s11;s2;s3s13;s9s13;s4s14;s1;s7s16;s8s15;s17;s20;s17;s20;s21;s22s24;s10s21;s23;s26s27;s13;s14;s15;s16;s9;s18;s18;s19;s2;s3;s22;s4;s23;s24;s25;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044716 0.000000 5.733316 3.038178 0.000000 5.410066 2.617818 2.881953 0.000000 1.635436 5.482537 5.984267 6.354449 0.000000 1.626186 6.022332 7.107660 6.246436 2.851659 0.000000 5.956706 5.206530 4.258350 2.743343 7.117823 6.644721 0.000000 3.904927 3.468543 5.982784 5.291370 4.181831 4.238024 7.309653 0.000000 1.898955 3.243762 4.530738 3.821407 2.883239 2.813585 5.072774 2.731000 0.000000 6.637466 8.688045 7.344871 6.783190 7.666731 7.046996 4.397329 9.738080 7.036201 0.000000 7.738436 9.529880 8.209637 7.416886 8.853834 8.024104 4.822772 10.684226 8.029181 1.266858 0.000000 8.878183 10.477164 9.131433 8.235412 10.026379 9.098632 5.548461 11.725765 9.107177 2.441472 1.184483 0.000000 4.082575 1.465762 2.464916 2.977457 4.315693 5.339931 5.037623 3.534484 2.577427 7.933445 8.902645 9.931327 0.000000 4.302249 2.507000 1.469708 2.432884 4.716130 5.641540 3.844070 4.866927 3.094741 6.686440 7.633368 8.639237 1.553698 0.000000 2.824096 2.483395 3.879177 3.941702 3.017334 4.010942 5.685806 2.450272 1.482626 7.971657 9.009493 10.097658 1.563950 2.652289 0.000000 4.365775 3.008616 2.476108 1.486255 5.260394 5.399962 2.446086 5.207299 3.115197 5.748740 6.561167 7.507156 2.599191 1.544153 3.349144 0.000000 1.900655 5.655159 5.392202 5.252970 2.818945 2.906481 4.965302 5.522580 2.958116 4.868636 6.038768 7.208740 4.558217 4.090910 3.844796 3.919224 0.000000 5.259349 4.447887 2.980379 2.439619 6.165990 6.265031 1.481508 6.700736 4.397741 4.670426 5.393681 6.279470 3.975410 2.580772 4.738633 1.535797 4.259591 0.000000 3.774833 2.693149 4.950013 4.777650 3.812720 4.569564 6.879568 1.251165 2.474246 9.394280 10.392886 11.458764 2.493221 3.931339 1.543742 4.576654 5.177642 6.064202 0.000000 2.911726 6.017986 5.697013 5.003034 4.162090 3.395480 4.115060 6.186989 3.528086 3.761188 4.829143 5.967142 5.149774 4.456083 4.654611 3.776225 1.432393 3.802431 5.964221 0.000000 4.230012 6.920958 5.992443 5.556843 5.250407 4.789750 4.003688 7.527434 4.813965 2.427146 3.605742 4.783259 6.009246 5.000661 5.774258 4.283181 2.442791 3.761979 7.187396 1.453362 0.000000 2.782133 6.243146 5.448175 5.983116 2.932115 3.990399 5.628226 6.317395 3.901030 5.077945 6.331265 7.514547 4.948182 4.358048 4.378637 4.538253 1.389222 4.683949 5.772888 2.494696 2.849174 0.000000 3.259860 5.965645 6.197691 4.807152 4.803850 3.191076 4.018910 5.924254 3.499036 4.278646 5.087031 6.101974 5.408785 4.905656 4.863612 3.919691 2.538230 4.126390 5.949293 1.434390 2.497518 3.820912 0.000000 4.692704 7.415205 6.032452 6.259759 5.302977 5.524705 4.805737 8.139935 5.451056 2.801313 4.065742 5.225796 6.309171 5.214639 6.143917 4.857116 2.795299 4.230852 7.633509 2.501620 1.431931 2.446578 3.806686 0.000000 4.135690 7.122725 5.782535 6.457599 4.345295 5.209340 5.553207 7.626248 5.088936 4.196397 5.460079 6.616218 5.848991 4.933095 5.558509 4.978037 2.424319 4.668028 7.028207 2.883178 2.460936 1.428538 4.317114 1.395300 0.000000 5.399721 7.630749 6.703339 5.850800 6.581472 5.713760 3.749609 8.429255 5.762459 1.429684 2.347986 3.478877 6.920330 5.829110 6.817146 4.810297 3.765436 4.021814 8.175879 2.488411 1.444382 4.293319 2.850937 2.508588 3.785351 0.000000 4.655185 6.765838 6.858900 5.143880 6.197374 4.453839 3.769419 7.030041 4.706277 3.787207 4.287300 5.150296 6.383517 5.720765 6.043691 4.474966 3.792292 4.346583 7.097870 2.451264 2.852468 4.945386 1.397447 4.284358 5.138074 2.447940 0.000000 5.572764 7.555868 7.093700 5.654674 6.977896 5.584271 3.621956 8.213249 5.717908 2.501864 2.866591 3.735678 7.078595 6.141336 6.928756 4.890124 4.285432 4.296531 8.134550 2.855991 2.478237 5.149970 2.462395 3.791010 4.939020 1.404987 1.425769 0.000000 4.731406 2.056178 2.529206 3.862780 4.594745 6.091962 5.901860 3.993770 3.458145 8.680970 9.690214 10.729834 1.108037 2.140770 2.151234 3.499072 5.226458 4.712007 2.788248 5.980977 6.760370 5.368604 6.387998 6.865414 6.242441 7.754260 7.403946 8.033379 0.000000 3.909843 3.445979 2.047674 3.394528 4.131382 5.393964 4.197545 5.233274 3.194457 6.262631 7.317843 8.384004 2.185192 1.105463 2.817119 2.170061 3.449038 2.806375 4.271258 4.019525 4.460785 3.437298 4.769881 4.435576 3.973586 5.475641 5.694113 6.008736 2.531491 0.000000 2.683537 3.391757 4.163330 4.797690 2.291093 4.086274 6.274066 3.095892 2.129261 8.069220 9.192021 10.323660 2.190208 3.029298 1.115515 3.968430 3.664702 5.175607 2.150500 4.750293 5.791085 3.883008 5.232047 5.926105 5.114357 6.991963 6.506101 7.293475 2.345323 2.800810 0.000000 3.485852 3.276386 3.420648 2.116764 4.610554 4.361895 2.767940 4.669947 2.319973 5.510707 6.366798 7.362829 2.806111 2.169077 3.005068 1.105917 3.170498 2.190846 4.233869 2.975342 3.777337 4.060371 2.947371 4.555582 4.681957 4.372468 3.669328 4.323710 3.832919 2.529777 3.661637 0.000000 2.351170 3.524759 5.354090 4.256351 3.387636 2.662317 5.645734 2.136210 1.050885 7.692097 8.616186 9.656473 3.234360 3.968752 2.073601 3.845082 3.711813 5.172896 2.384324 4.141456 5.515544 4.770837 3.788078 6.289581 5.991115 6.347060 4.918890 6.100575 4.104983 4.202665 2.819961 2.997138 0.000000 6.160972 4.653520 2.615388 2.715781 6.906600 7.266945 2.067538 7.324220 5.209472 5.305877 5.945549 6.737598 4.261315 2.802252 5.297275 2.179220 5.184337 1.100599 6.572887 4.836507 4.666342 5.421711 5.226008 4.919609 5.293145 4.882830 5.399863 5.234923 4.813318 3.104194 5.698032 3.102093 6.004960 0.000000 4.933845 5.106033 3.443028 3.419033 5.760825 5.997940 2.150731 6.998162 4.475760 3.909070 4.798572 5.786489 4.349790 2.915179 4.889287 2.197060 3.617085 1.106413 6.342246 3.188406 2.897514 3.851160 3.849150 3.167336 3.639463 3.342176 4.165149 3.943560 5.014523 2.700875 5.116110 2.530552 5.346430 1.801552 0.000000 4.718599 2.813911 5.002185 5.250206 4.484741 5.616344 7.532073 2.070585 3.479957 10.208568 11.221195 12.286140 2.721422 4.258568 2.258783 5.148697 6.033949 6.617016 1.111923 6.888117 8.032970 6.459719 6.967417 8.361253 7.671765 9.051834 8.103475 9.079081 2.592623 4.628983 2.608413 5.006089 3.488978 6.971796 6.934737 0.000000 5.175319 1.007502 3.059955 1.728346 5.875402 6.036859 4.410140 3.963063 3.333532 8.140896 8.892226 9.784208 2.029183 2.508619 2.997658 2.473913 5.584298 3.862396 3.394797 5.704089 6.544400 6.296560 5.511974 7.170624 7.069430 7.088655 6.144696 6.903758 2.841753 3.551052 3.980079 2.788756 3.589329 4.109223 4.655689 3.713748 0.000000 6.245387 2.682669 0.993731 2.502432 6.606547 7.506366 4.311575 5.974464 4.810522 7.873407 8.646547 9.508633 2.632792 1.998435 4.162245 2.653438 6.049701 3.277663 5.012410 6.243694 6.606547 6.263596 6.547670 6.798317 6.645695 7.189937 7.114568 7.417019 2.769243 2.867369 4.647061 3.642037 5.494919 2.846377 3.987214 5.012664 2.587292 0.000000 2.832556 6.302803 5.622804 6.473835 2.348961 4.165167 6.479331 6.126597 4.040331 6.149256 7.408197 8.589561 4.923361 4.578539 4.232056 5.071532 2.154020 5.408324 5.513770 3.472886 3.944257 1.095286 4.691534 3.446393 2.208411 5.388314 5.910041 6.214091 5.155590 3.608430 3.492447 4.643856 4.891708 6.056042 4.652993 6.090558 6.526916 6.468129 0.000000 5.931219 3.563974 3.635448 0.995582 7.025824 6.615546 2.161337 6.034150 4.458416 6.433800 6.919700 7.643340 3.947907 3.266053 4.801051 2.011989 5.599414 2.417841 5.641370 5.093554 5.512005 6.400837 4.748578 6.335363 6.740085 5.555576 4.808619 5.216503 4.848558 4.115160 5.656000 2.502902 4.825064 2.719054 3.462676 6.179070 2.613571 3.255008 7.018714 0.000000 2.811758 5.632373 6.385626 4.857288 4.442780 2.415749 4.644269 5.090084 2.954507 5.370487 6.161209 7.150020 5.183301 5.000720 4.420760 4.130018 2.801445 4.692017 5.291829 2.193131 3.487413 4.186380 1.092782 4.689572 4.967704 3.943003 2.164884 3.451225 6.182437 4.967029 4.872979 3.044574 2.983269 5.778779 4.562095 6.363891 5.249358 6.663606 4.872114 4.907616 0.000000 5.786246 8.256603 6.593372 6.917439 6.350423 6.587115 5.157464 9.190636 6.490921 2.410970 3.586523 4.665405 7.174804 5.958433 7.139789 5.566350 3.888839 4.687080 8.649837 3.480191 2.174206 3.444936 4.669425 1.093647 2.168961 2.715325 4.902315 4.114800 7.690572 5.193065 6.920061 5.395607 7.337851 5.226980 3.609657 9.342093 7.968033 7.360230 4.363142 6.904726 5.629317 0.000000 4.965097 7.784709 6.182865 7.242138 4.870363 6.108380 6.370058 8.364169 5.941994 4.834206 6.062290 7.167909 6.440213 5.515400 6.221231 5.760036 3.412973 5.386528 7.675702 3.977039 3.454721 2.184624 5.411000 2.166335 1.093946 4.672383 6.206408 5.913555 6.672476 4.474713 5.639788 5.590966 6.877138 5.851430 4.341083 8.213326 7.808745 7.110575 2.538785 7.567435 6.044982 2.510084 0.000000 5.249895 7.042196 7.477137 5.414048 6.858464 4.800953 4.236088 7.158304 5.124464 4.672930 4.966167 5.666530 6.864710 6.343631 6.504777 5.017745 4.690502 5.017720 7.382489 3.443738 3.946915 5.925967 2.159471 5.378817 6.209665 3.431594 1.094626 2.177548 7.933902 6.461614 7.089422 4.199444 5.130009 6.040344 5.021498 8.412058 6.357373 7.609763 6.839589 4.985886 2.489555 5.977616 7.285176 0.000000 6.632241 8.329358 7.847254 6.241314 8.063299 6.552659 4.002828 9.100926 6.687209 2.768791 2.619174 3.177801 7.966795 6.995066 7.898764 5.653298 5.381126 4.938301 9.062850 3.951562 3.473980 6.220298 3.446472 4.681503 5.915755 2.176166 2.187807 1.095720 8.938990 6.938668 8.321464 5.175098 7.009063 5.776432 4.693622 10.004321 7.598816 8.096083 7.292747 5.657895 4.344355 4.821927 6.840323 2.500209 0.000000 5.539743 5.577083 4.912188 3.265507 6.830279 6.050257 0.992928 7.222965 4.867335 3.806527 4.246807 5.031478 5.331630 4.239766 5.713851 2.788016 4.490817 2.040024 6.915730 3.442744 3.360268 5.290385 3.195497 4.379462 5.237190 2.972697 2.798603 2.667201 6.270409 4.465645 6.280812 2.712784 5.378415 2.885749 2.338034 7.683100 4.800362 5.044531 6.219055 2.715845 3.906703 4.786100 6.146943 3.302085 3.105499 0.000000 C16H18N4O7S 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 0 0 0 0 0 0 0 0 392.2587999999998 AuxInfo=1/0/N:27,25,24,23,28,22,19,18,21,20,26,15,16,17,13,14,12,10,9,11,8,7,4,2,3,5,6,1/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.3,17.1,18.2,20.2,21.1,26.1,27.1/rA:46SOOOO1O1OO1NN2N2N1CCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s10;s11;s2;s3s13;s9s13;s4s14;s1;s7s16;s8s15;s17;s20;s17;s20;s21;s22s24;s10s21;s23;s26s27;s13;s14;s15;s16;s9;s18;s18;s19;s2;s3;s22;s4;s23;s24;s25;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2498588 0.1208187 0.1008761 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= 21736 NPrTT= 111326 LenC2= 18540 LenP2D= 56906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.73D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 303 303 303 304 305 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1761.30301924539 -1759.12088320932 2.182136036069 -1760.57371234733 -1.452829138012 -1755.66984751084 4.903864836491 -1761.96821274894 -6.298365238095 -1761.54710316689 0.421109582040 -1762.01990074034 -0.472797573445 -1762.12033333802 -0.100432597679 -1762.12560891321 -0.005275575188 -1762.12816208699 -0.002553173779 -1762.12898037263 -0.000818285643 -1762.12905740322 -0.000077030589 -1762.12906791577 -0.000010512550 -1762.12921173835 -0.000143822583 -1762.12920342189 0.000008316463 -1762.12921328225 -0.000009860368 -1762.12921315433 0.000000127925 -1762.12921343156 -0.000000277229 -1762.12921351795 -0.000000086387 -1762.12921353255 -0.000000014601 -1762.12921353437 -0.000000001826 -1762.12921353479 -0.000000000422 -1762.12921353477 0.000000000025 -1762.12921353478 -0.000000000014 -1762.12921353 24 1.754833856659e+03 -1.010868361315e+04 3.604047164372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1403540113. IVT= 338638 IEndB= 338638 NGot= 2818572288 MDV= 1432196076 LenX= 1432196076 LenY= 1432090659 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= 52650 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1403215224. 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= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 9.45D+02 1.99D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 8.13D+02 6.51D+00. 138 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 3.10D+00 2.50D-01. 138 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 2.46D-03 5.86D-03. 125 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 7.96D-07 6.14D-05. 18 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 6.12D-11 8.62D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.30D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 698 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.611 -43.044 201.110 9.901 -12.530 236.544 696.123 -149.663 399.017 52.946 -47.071 613.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6309.400S 2017-07-15T13:44:20.000+02:00 -88.32011 -18.79175 -18.79104 -18.79071 -18.78965 -18.78718 -18.77205 -18.75554 -14.20061 -14.12300 -14.10547 -14.05286 -10.01021 -10.00847 -9.98812 -9.97790 -9.97768 -9.97628 -9.97222 -9.96988 -9.96879 -9.96475 -9.96076 -9.95802 -9.95497 -9.95452 -9.95354 -9.94704 -7.91118 -5.93110 -5.92938 -5.92823 -1.08984 -0.99673 -0.98542 -0.97255 -0.95540 -0.95061 -0.93469 -0.92391 -0.90337 -0.85325 -0.85067 -0.80301 -0.76597 -0.73103 -0.72717 -0.72177 -0.70272 -0.65993 -0.64557 -0.64418 -0.61048 -0.59775 -0.59086 -0.55312 -0.54803 -0.53869 -0.51673 -0.49931 -0.49831 -0.49455 -0.49334 -0.48234 -0.48033 -0.47515 -0.47012 -0.45839 -0.44956 -0.44334 -0.44126 -0.43710 -0.43258 -0.42823 -0.42078 -0.41323 -0.40691 -0.40270 -0.40206 -0.39429 -0.38399 -0.37721 -0.37205 -0.36664 -0.36302 -0.35442 -0.35390 -0.34921 -0.33173 -0.32485 -0.30696 -0.30265 -0.29871 -0.28956 -0.28212 -0.27883 -0.27460 -0.27120 -0.26603 -0.26406 -0.26012 -0.25544 -0.24118 -0.24020 -0.23261 -0.23108 -0.21988 -0.13084 -0.12233 -0.11333 -0.09838 -0.09186 -0.09041 -0.05752 -0.03383 -0.02651 -0.01108 0.00058 0.00940 0.03053 0.03759 0.05067 0.06058 0.07109 0.07213 0.07902 0.08631 0.09015 0.09571 0.09923 0.10060 0.10825 0.10997 0.11340 0.12122 0.12511 0.12933 0.13542 0.13643 0.14007 0.14841 0.15829 0.16977 0.17661 0.17821 0.18369 0.18499 0.19534 0.20244 0.20725 0.21659 0.22361 0.22689 0.22977 0.23767 0.24369 0.25491 0.25995 0.26928 0.27445 0.27827 0.28206 0.28628 0.29036 0.29737 0.29862 0.30245 0.31381 0.32036 0.32456 0.33008 0.33231 0.34176 0.34268 0.34913 0.35258 0.35606 0.36327 0.36782 0.36831 0.37579 0.37780 0.38327 0.38888 0.39652 0.39785 0.40982 0.41472 0.42237 0.43731 0.44106 0.44195 0.44964 0.45264 0.46447 0.46867 0.47543 0.48449 0.48683 0.49977 0.50751 0.51502 0.52114 0.53573 0.53839 0.54750 0.55179 0.56340 0.56785 0.56956 0.57552 0.58578 0.60192 0.60267 0.60772 0.62011 0.62964 0.63487 0.63956 0.64238 0.65198 0.65552 0.66443 0.67601 0.68196 0.69489 0.69946 0.72268 0.73166 0.74236 0.74823 0.75842 0.76691 0.77496 0.78691 0.78967 0.80249 0.81866 0.83470 0.84932 0.85734 0.86084 0.88046 0.88487 0.89183 0.90270 0.90728 0.92775 0.92894 0.94681 0.94813 0.96551 0.96847 0.97731 0.99347 1.00454 1.01439 1.02855 1.04801 1.05014 1.08347 1.08440 1.09073 1.10410 1.11927 1.12920 1.15631 1.15880 1.16778 1.18322 1.18779 1.19762 1.21365 1.24489 1.25531 1.28759 1.29724 1.31367 1.32450 1.36028 1.39719 1.42116 1.44540 1.44911 1.48439 1.50962 1.54511 1.62595 1.64164 1.69526 1.71546 1.81354 5.06298 5.08997 5.15679 7.43517 22.22700 22.38939 22.44471 22.46982 22.52751 22.53863 22.57103 22.58115 22.59335 22.61193 22.63216 22.63960 22.66956 22.69062 22.72298 22.74965 31.15272 31.46174 31.46422 31.52138 41.41221 41.42710 41.45923 41.47671 41.50046 41.51078 41.55222 191.68600 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 39 40 41 42 43 44 45 46 S O O O O O O O N 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 H 0.915634 -0.459289 -0.432978 -0.542963 -0.525515 -0.508060 -0.465201 -0.186795 -0.581639 -0.057792 -0.023409 -0.029431 -0.111859 -0.149322 -0.187349 -0.066551 -0.276919 -0.404306 -0.029626 0.504703 0.191654 -0.287996 -0.418416 -0.374130 -0.231162 0.135712 -0.251949 -0.381432 0.250062 0.222572 0.299548 0.293714 0.343822 0.266102 0.215791 0.204344 0.385462 0.357128 0.307513 0.386921 0.289450 0.289261 0.253287 0.249063 0.258065 0.364286 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 25 26 27 28 S O O O O O O O N N N N C C C C C C C C C C C C C C C C 0.915634 -0.073827 -0.075850 -0.156043 -0.525515 -0.508060 -0.100915 -0.186795 -0.237818 -0.057792 -0.023409 -0.029431 0.138202 0.073249 0.112199 0.227163 -0.276919 0.077587 0.174718 0.504703 0.191654 0.019516 -0.128966 -0.084868 0.022125 0.135712 -0.002886 -0.123367 0.00000 -2.09905707e+00 5.46354934e-01 6.75498012e-01 3.53611146e+02 -4.30440889e+01 2.01109754e+02 9.90145839e+00 -1.25299452e+01 2.36543548e+02 -6.6194 -1.7241 -0.0018 -0.0012 -0.0003 7.2566 17.6675 27.1481 29.3990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2639 27.0747 29.2165 38.0111 43.0055 60.2190 69.2227 86.7378 98.3825 106.7798 115.1402 131.7838 141.4963 151.9576 158.0033 173.9846 179.6500 195.5084 205.0204 222.0673 225.3105 244.4433 259.3176 268.3215 284.3578 297.2061 321.8569 324.6960 336.2510 348.4831 368.0523 372.1945 410.6200 422.4460 430.6860 459.9848 464.1505 466.2951 492.0076 499.9017 510.6458 514.7563 544.2181 578.2214 583.0818 600.1858 617.1775 653.1655 665.2370 694.9908 705.6347 746.1728 748.4928 752.3786 781.8568 796.8977 799.7959 813.2645 832.8627 840.1708 841.1515 845.4390 892.7933 900.1415 903.6529 927.4259 943.3774 958.6811 963.2523 980.4229 992.5852 995.5476 1003.3942 1008.7276 1036.8752 1060.6308 1065.4936 1088.7084 1093.2565 1114.7208 1143.2260 1149.3558 1170.7021 1194.9260 1198.3067 1207.4365 1208.9476 1242.0988 1256.7007 1263.0395 1286.8003 1301.5946 1322.5108 1323.6367 1336.0232 1348.6584 1358.5843 1360.3737 1365.2286 1367.9938 1378.0645 1383.0698 1391.5508 1403.3635 1427.8729 1447.4599 1451.7790 1462.3830 1501.1940 1564.0955 1584.6673 1625.3986 1634.8496 2056.0352 2917.0871 2972.4606 3004.6895 3009.7884 3015.5507 3041.0226 3114.9638 3138.8724 3147.1050 3158.2463 3159.5032 3177.7112 3178.3698 3201.1793 3249.4853 3480.1167 3524.1120 3531.7264 7.4172 8.3890 7.0055 6.9628 4.8398 7.7719 6.5086 7.8700 10.3088 7.9546 7.5399 5.4273 4.3813 7.3753 6.5409 4.9996 4.5089 5.0450 6.9281 5.5032 7.2844 6.1172 3.3686 4.9235 6.4184 5.1704 6.5511 5.0116 5.1941 5.6424 1.8029 2.1238 9.9554 1.4267 9.0139 9.5973 6.9211 3.3379 5.6710 3.3143 4.6096 7.4067 7.6281 3.1756 2.0446 1.4841 1.1409 5.0822 9.0051 3.6301 4.0718 5.5720 1.7735 2.9093 5.8283 4.7829 8.1354 1.3419 4.7493 3.6930 3.6643 2.8123 1.5619 1.9189 1.8409 5.8476 5.0999 1.3764 3.2654 1.3771 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