Gaussian 09 GINC-KIMIK2075 CBGUSER 000039264 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:21,23,17,22,19,20,16,18,14,15,11,12,13,10,9,6,7,8,5,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:45OO1NNCC3C3C3C3CC3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s4s10;s9;s9;s11;s1;s12s16;s14;s15;s17;s19s20;s4;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s4;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11671.inp" -scrdir="/scratch/" chk=000039264.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039264 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 16 16 14 14 12 12 12 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 23 23 23 5 17 8 7 8 10 13 23 38 6 8 9 7 11 12 14 15 13 24 25 16 26 18 27 28 29 19 30 20 31 18 32 21 33 34 35 22 36 22 37 39 40 41 42 43 44 45 1.414 1.4238 1.223 1.4015 1.4035 1.4437 1.4589 1.4559 1.0196 1.5058 1.545 1.4899 1.3961 1.3852 1.3841 1.3957 1.3959 1.5258 1.0972 1.0956 1.397 1.0846 1.3965 1.0839 1.097 1.0973 1.3947 1.0867 1.3948 1.086 1.4049 1.0868 1.5138 1.0945 1.0941 1.0868 1.3948 1.0861 1.3949 1.0861 1.0937 1.0952 1.095 1.086 1.0948 1.0949 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 5 7 7 8 13 13 23 1 1 1 6 6 8 5 5 7 3 3 6 2 2 3 5 5 14 3 3 3 13 13 24 6 6 16 7 7 18 4 4 4 10 10 28 9 9 19 9 9 20 11 11 18 1 1 1 21 21 33 12 12 16 14 14 22 15 15 22 17 17 17 39 39 40 19 19 20 4 4 4 43 43 44 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 17 8 10 10 23 38 38 6 8 9 8 9 9 7 11 11 6 12 12 3 5 5 14 15 15 13 24 25 24 25 25 16 26 26 18 27 27 10 28 29 28 29 29 19 30 30 20 31 31 18 32 32 21 33 34 33 34 34 16 35 35 22 36 36 22 37 37 39 40 41 40 41 41 20 42 42 43 44 45 44 45 45 111.8142 111.4072 124.2969 124.2959 110.8637 109.5984 109.4469 112.6366 107.9934 109.1648 102.3975 113.6481 110.7117 109.7381 129.5377 120.7226 109.4095 128.7847 121.805 127.8088 125.1471 107.0407 120.062 120.0557 119.8823 110.1667 108.0007 109.9359 109.4064 112.0222 107.1822 118.2267 121.2611 120.5122 117.7411 122.3005 119.9572 110.1631 110.1803 110.0442 109.8732 109.2371 107.2924 120.065 121.4642 118.4707 120.0458 122.5325 117.4205 120.7439 119.7111 119.5449 109.0129 111.7876 112.1263 107.4174 106.8341 109.4303 120.7587 119.7226 119.5184 120.0003 120.0107 119.9891 120.0057 120.0365 119.9577 111.0481 110.6087 110.5907 108.7996 108.787 106.8881 120.0008 120.0036 119.9956 111.2582 111.55 109.4383 109.1185 107.4514 107.8809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 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 17 17 17 5 5 5 8 8 10 10 7 7 10 10 7 7 7 8 8 8 23 23 23 38 38 38 13 13 13 38 38 38 1 1 8 8 9 9 1 1 6 6 9 9 1 1 6 6 8 8 5 5 11 11 5 5 7 7 3 3 6 6 5 5 15 15 5 5 14 14 3 3 3 24 24 24 25 25 25 6 6 26 26 7 7 27 27 9 9 30 30 9 9 31 31 11 11 32 32 1 1 1 33 33 33 34 34 34 14 14 36 36 15 15 37 37 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 23 23 23 23 23 23 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 8 9 21 33 34 6 12 6 12 2 5 2 5 13 24 25 13 24 25 10 28 29 10 28 29 43 44 45 43 44 45 7 11 7 11 7 11 2 3 2 3 2 3 14 15 14 15 14 15 3 12 3 12 16 26 16 26 18 27 18 27 19 30 19 30 20 31 20 31 4 28 29 4 28 29 4 28 29 18 32 18 32 16 35 16 35 22 36 22 36 22 37 22 37 12 35 12 35 39 40 41 39 40 41 39 40 41 20 42 20 42 19 42 19 42 -52.7741 59.5606 179.995 179.3967 -62.0032 61.3127 -0.1596 179.4977 179.8412 -0.5015 -178.7191 0.6375 1.2801 -179.3633 88.8752 -151.6841 -35.0513 -91.1239 28.3168 144.9496 -178.4499 60.1657 -57.9467 60.6253 -60.7591 -178.8714 61.068 -61.0382 179.6581 -177.9178 59.976 -59.3277 116.4891 -63.0467 0.7453 -178.7906 -118.6979 61.7662 59.4994 -119.8789 178.56 -0.8183 -59.961 120.6607 -173.3484 6.6323 59.9955 -120.0237 -54.5953 125.3855 -0.4091 179.9052 179.1745 -0.5112 179.9929 -0.0837 0.5011 -179.5755 -179.4314 0.157 0.1883 179.7766 179.9909 -0.047 0.0101 179.9722 -179.9857 0.4235 -0.0049 -179.5957 179.2494 -59.1833 58.2619 60.6669 -177.7659 -60.3206 -58.0412 63.5261 -179.0287 -0.1955 179.8804 179.8805 -0.0436 0.1204 179.9014 -179.4779 0.303 -0.0079 179.9817 -179.9712 0.0184 -0.0024 -179.9032 179.6089 -0.2919 -0.1161 -179.8976 179.808 0.0266 179.973 -59.1218 59.0959 58.6711 179.5763 -62.2061 -58.6628 62.2424 -179.5399 0.0006 179.9715 -179.989 -0.0181 0.0046 -179.9663 179.9054 -0.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14750 LenP2D= 46509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.25D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00269 0.00383 0.00575 0.00623 0.00734 0.00938 0.01320 0.01382 0.01474 0.01533 0.01730 0.01976 0.02013 0.02028 0.02066 0.02096 0.02106 0.02129 0.02156 0.02157 0.02159 0.02162 0.02180 0.02213 0.02221 0.02229 0.02310 0.02374 0.03088 0.04337 0.04497 0.05540 0.05599 0.05706 0.05720 0.05763 0.05784 0.06587 0.07017 0.07288 0.07626 0.08939 0.09569 0.10374 0.11155 0.12040 0.12560 0.12828 0.13335 0.13536 0.15893 0.15970 0.15997 0.15999 0.16000 0.16001 0.16001 0.16001 0.16004 0.16010 0.16030 0.16037 0.16048 0.16194 0.16812 0.21357 0.21677 0.21980 0.22009 0.22030 0.22114 0.22158 0.22536 0.22722 0.23723 0.24413 0.24708 0.25025 0.25097 0.26559 0.27892 0.28659 0.29944 0.30872 0.31881 0.33873 0.34013 0.34017 0.34085 0.34180 0.34229 0.34253 0.34271 0.34303 0.34333 0.34366 0.34601 0.34651 0.35189 0.35202 0.35257 0.35267 0.35288 0.35306 0.35461 0.35512 0.35551 0.36834 0.37408 0.39265 0.39714 0.40107 0.42318 0.42329 0.42787 0.43039 0.43888 0.44216 0.44425 0.45447 0.46111 0.46342 0.46580 0.46943 0.47444 0.47480 0.50424 0.92286 RFO step: Lambda=-1.11026553D-08. 1 2 3 0.00152834 0.00000158 0.00000000 0.00000097 0.00000004 0.00000004 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 A80 A81 A82 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 2.78515 2.79671 2.37189 2.68896 2.65675 2.77396 2.78266 2.78709 1.94354 2.87933 2.99581 2.89600 2.68230 2.64740 2.65940 2.67606 2.67915 2.92540 2.08356 2.09322 2.68422 2.06965 2.68054 2.06858 2.11562 2.09010 2.67085 2.06946 2.66638 2.06526 2.67407 2.06905 2.88739 2.09743 2.09752 2.07091 2.67035 2.07097 2.67398 2.07082 2.08909 2.08563 2.08534 2.07116 2.08898 2.11154 2.08674 2.00885 1.94089 2.19421 2.14658 2.01013 1.95644 1.95872 1.98589 1.93777 1.84942 1.77697 2.01122 1.90249 1.91205 2.27181 2.09930 1.91663 2.24244 2.12411 2.18714 2.22079 1.87524 2.12659 2.07111 2.08444 1.96619 1.88333 1.89925 1.89778 1.92789 1.88733 2.07639 2.09514 2.11166 2.05237 2.12683 2.10397 1.91350 1.98489 1.88824 1.91595 1.89253 1.86599 2.09927 2.09452 2.08937 2.09725 2.07483 2.11107 2.09782 2.09394 2.09142 1.85901 1.91091 1.91717 1.93531 1.94052 1.90059 2.11626 2.07972 2.08720 2.09783 2.08945 2.09590 2.10029 2.08856 2.09433 1.92417 1.93119 1.92849 1.89477 1.89349 1.89075 2.08719 2.09762 2.09837 1.90868 1.99830 1.91211 1.87740 1.87602 1.88734 -1.05860 0.93362 2.99692 3.10022 -1.08934 0.99691 -0.03795 3.10097 -3.12172 0.01721 -3.06737 0.06914 0.01825 -3.12843 1.41948 -2.76860 -0.72463 -1.65783 0.43728 2.48125 -2.92858 1.20239 -0.86780 1.08685 -1.06535 -3.13555 1.09712 -1.01075 -3.13408 -2.91943 1.25588 -0.86745 2.13552 -0.99793 0.04948 -3.08396 -2.00648 1.14326 0.94589 -2.19049 3.06563 -0.07075 -1.08499 2.06181 2.49477 -0.69645 0.28231 -2.90891 -1.70183 1.39014 -0.01195 3.13210 3.12243 -0.01671 -3.14033 0.00039 0.01015 -3.13231 -3.12910 0.00746 0.00954 -3.13708 3.10304 -0.04602 0.01144 -3.13761 -3.10990 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0.00007 0.00009 0.00006 0.00008 -0.00005 -0.00011 -0.00004 -0.00009 -0.00002 -0.00002 -0.00005 -0.00005 -0.00020 -0.00020 -0.00008 -0.00009 0.00011 0.00020 -0.00001 0.00008 -0.00003 0.00002 -0.00008 -0.00017 -0.00011 -0.00022 -0.00010 -0.00004 -0.00015 -0.00004 -0.00001 0.00002 0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00010 0.00004 0.00011 0.00004 0.00008 0.00008 -0.00001 -0.00001 0.00007 0.00003 0.00004 0.00000 -0.00012 -0.00011 -0.00012 -0.00013 -0.00011 -0.00012 -0.00009 -0.00007 -0.00008 -0.00003 -0.00004 0.00003 0.00002 -0.00006 -0.00005 -0.00006 -0.00005 2.78518 2.79663 2.37188 2.68896 2.65674 2.77397 2.78260 2.78705 1.94351 2.87932 2.99584 2.89596 2.68231 2.64740 2.65940 2.67606 2.67913 2.92542 2.08357 2.09319 2.68421 2.06965 2.68054 2.06859 2.11563 2.09009 2.67083 2.06947 2.66640 2.06525 2.67408 2.06905 2.88741 2.09743 2.09752 2.07091 2.67037 2.07097 2.67397 2.07082 2.08908 2.08563 2.08535 2.07116 2.08897 2.11155 2.08675 2.00886 1.94089 2.19420 2.14657 2.01026 1.95654 1.95875 1.98588 1.93776 1.84950 1.77697 2.01118 1.90246 1.91205 2.27179 2.09932 1.91663 2.24246 2.12409 2.18716 2.22079 1.87522 2.12652 2.07117 2.08444 1.96613 1.88347 1.89923 1.89778 1.92790 1.88727 2.07639 2.09514 2.11165 2.05238 2.12685 2.10394 1.91359 1.98494 1.88825 1.91584 1.89249 1.86597 2.09926 2.09448 2.08942 2.09726 2.07482 2.11108 2.09782 2.09395 2.09141 1.85903 1.91091 1.91721 1.93530 1.94047 1.90059 2.11626 2.07973 2.08719 2.09783 2.08946 2.09589 2.10028 2.08855 2.09434 1.92415 1.93121 1.92852 1.89479 1.89349 1.89072 2.08719 2.09761 2.09838 1.90872 1.99833 1.91212 1.87740 1.87601 1.88727 -1.05874 0.93348 2.99678 3.09996 -1.08960 0.99668 -0.03810 3.10080 -3.12161 0.01729 -3.06735 0.06930 0.01802 -3.12851 1.42082 -2.76720 -0.72323 -1.65620 0.43897 2.48293 -2.92734 1.20367 -0.86655 1.08784 -1.06433 -3.13455 1.09716 -1.01077 -3.13404 -2.91910 1.25616 -0.86711 2.13552 -0.99791 0.04950 -3.08393 -2.00641 1.14335 0.94595 -2.19058 3.06566 -0.07086 -1.08501 2.06165 2.49625 -0.69508 0.28378 -2.90756 -1.70033 1.39152 -0.01188 3.13219 3.12249 -0.01662 -3.14038 0.00029 0.01012 -3.13240 -3.12913 0.00744 0.00949 -3.13713 3.10284 -0.04622 0.01136 -3.13770 -3.10979 0.04017 -0.01672 3.13325 -3.07763 -0.88528 1.14740 1.11866 -2.97217 -0.93950 -0.94971 1.24264 -3.00787 0.00277 -3.14113 -3.13789 0.00139 0.00365 3.14051 -3.13299 0.00387 -0.00074 3.13787 -3.13489 0.00372 0.01151 -3.13503 -3.13863 -0.00198 -0.00981 3.13653 3.13408 -0.00276 3.13383 -1.05309 1.04092 1.05606 -3.13086 -1.03685 -1.06109 1.03517 3.12918 -0.00459 3.13933 3.14000 0.00073 -0.00080 3.13847 -3.13743 0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.007730 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.953030e-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 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 23 23 23 5 17 8 7 8 10 13 23 38 6 8 9 7 11 12 14 15 13 24 25 16 26 18 27 28 29 19 30 20 31 18 32 21 33 34 35 22 36 22 37 39 40 41 42 43 44 45 1.4738 1.48 1.2552 1.4229 1.4059 1.4679 1.4725 1.4749 1.0285 1.5237 1.5853 1.5325 1.4194 1.4009 1.4073 1.4161 1.4177 1.5481 1.1026 1.1077 1.4204 1.0952 1.4185 1.0946 1.1195 1.106 1.4134 1.0951 1.411 1.0929 1.4151 1.0949 1.5279 1.1099 1.11 1.0959 1.4131 1.0959 1.415 1.0958 1.1055 1.1037 1.1035 1.096 1.1054 1.1174 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 5 7 7 8 13 13 23 1 1 1 6 6 8 5 5 7 3 3 6 2 2 3 5 5 14 3 3 3 13 13 24 6 6 16 7 7 18 4 4 4 10 10 28 9 9 19 9 9 20 11 11 18 1 1 1 21 21 33 12 12 16 14 14 22 15 15 22 17 17 17 39 39 40 19 19 20 4 4 4 43 43 44 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 17 8 10 10 23 38 38 6 8 9 8 9 9 7 11 11 6 12 12 3 5 5 14 15 15 13 24 25 24 25 25 16 26 26 18 27 27 10 28 29 28 29 29 19 30 30 20 31 31 18 32 32 21 33 34 33 34 34 16 35 35 22 36 36 22 37 37 39 40 41 40 41 41 20 42 42 43 44 45 44 45 45 115.0987 111.2047 125.7188 122.99 115.1722 112.0956 112.2264 113.7833 111.0261 105.964 101.8126 115.2341 109.0045 109.5526 130.165 120.2809 109.8149 128.4822 121.7028 125.3139 127.2418 107.4436 121.8446 118.6656 119.4294 112.6544 107.9067 108.8188 108.7348 110.4602 108.1362 118.9685 120.0426 120.9889 117.5919 121.8587 120.5489 109.6352 113.726 108.1881 109.7759 108.434 106.9134 120.2791 120.0074 119.7121 120.1638 118.8791 120.9554 120.1963 119.9741 119.8294 106.5134 109.4868 109.8455 110.8853 111.1834 108.8956 121.2527 119.1592 119.5875 120.1967 119.7168 120.0862 120.3375 119.6655 119.9964 110.247 110.6489 110.4942 108.5625 108.4892 108.3318 119.5874 120.1846 120.2278 109.3592 114.4944 109.556 107.5672 107.4882 108.1363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 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 17 17 17 5 5 5 8 8 10 10 7 7 10 10 7 7 7 8 8 8 23 23 23 38 38 38 13 13 13 38 38 38 1 1 8 8 9 9 1 1 6 6 9 9 1 1 6 6 8 8 5 5 11 11 5 5 7 7 3 3 6 6 5 5 15 15 5 5 14 14 3 3 3 24 24 24 25 25 25 6 6 26 26 7 7 27 27 9 9 30 30 9 9 31 31 11 11 32 32 1 1 1 33 33 33 34 34 34 14 14 36 36 15 15 37 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 5 5 5 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 23 23 23 23 23 23 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 6 8 9 21 33 34 6 12 6 12 2 5 2 5 13 24 25 13 24 25 10 28 29 10 28 29 43 44 45 43 44 45 7 11 7 11 7 11 2 3 2 3 2 3 14 15 14 15 14 15 3 12 3 12 16 26 16 26 18 27 18 27 19 30 19 30 20 31 20 31 4 28 29 4 28 29 4 28 29 18 32 18 32 16 35 16 35 22 36 22 36 22 37 22 37 12 35 12 35 39 40 41 39 40 41 39 40 41 20 42 20 42 19 42 19 -60.6536 53.4928 171.7106 177.6294 -62.4144 57.1188 -2.1746 177.6726 -178.8612 0.9861 -175.7473 3.9615 1.0456 -179.2456 81.3299 -158.6289 -41.5181 -94.9867 25.0544 142.1653 -167.7955 68.8921 -49.7216 62.2721 -61.0403 -179.6539 62.8606 -57.9119 -179.5698 -167.2708 71.9567 -49.7011 122.3561 -57.177 2.835 -176.698 -114.9627 65.5042 54.1956 -125.5059 175.6476 -4.0539 -62.1656 118.133 142.9396 -39.9038 16.1753 -166.6681 -97.5076 79.649 -0.6847 179.4559 178.9021 -0.9573 -179.9278 0.0225 0.5817 -179.468 -179.2844 0.4275 0.5467 -179.7414 177.7909 -2.6365 0.6554 -179.772 -178.1841 2.2903 -0.9573 179.5171 -176.3334 -50.7239 65.7456 64.1042 -170.2863 -53.8167 -54.409 71.2005 -172.33 0.161 -179.9729 -179.7889 0.0772 0.2106 179.9371 -179.5053 0.2212 -0.0483 179.7844 -179.6221 0.2106 0.655 -179.6283 -179.8294 -0.1128 -0.5665 179.7081 179.5672 -0.1582 179.5625 -60.3314 59.6472 60.5151 -179.3788 -59.4002 -60.7912 59.3149 179.2935 -0.261 179.8726 179.9069 0.0405 -0.0422 179.8242 -179.7579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:21,23,17,22,19,20,16,18,14,15,11,12,13,10,9,6,7,8,5,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:45OO1NNCC3C3C3C3CC3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s4s10;s9;s9;s11;s1;s12s16;s14;s15;s17;s19s20;s4;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s4;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942379 0.000000 3.336798 2.360117 0.000000 6.443263 4.712665 3.715724 0.000000 1.413987 2.461432 2.372312 5.919098 0.000000 2.430153 3.566610 2.283339 5.803571 1.505767 0.000000 3.364184 3.501147 1.401459 4.600237 2.374108 1.396112 0.000000 2.395045 1.223041 1.403485 4.606807 1.545044 2.377699 2.317260 0.000000 2.366910 3.041919 3.437510 7.035529 1.489874 2.507350 3.455687 2.497019 0.000000 4.644518 2.975474 1.443744 2.447660 3.775715 3.670721 2.515695 2.517467 4.740727 0.000000 3.189974 4.909308 3.593777 6.935703 2.615661 1.385200 2.417415 3.746488 3.245872 4.902450 0.000000 4.600147 4.805295 2.511987 4.763651 3.696665 2.429365 1.384132 3.663804 4.686483 3.084111 2.833321 0.000000 5.024352 3.633985 2.435424 1.458920 4.535802 4.420051 3.307764 3.328911 5.744885 1.525785 5.571049 3.687695 0.000000 3.672542 3.500631 3.635211 7.141936 2.500191 3.081595 3.687327 3.001276 1.395685 4.731182 3.786910 4.752718 6.000592 0.000000 2.660299 3.902346 4.712351 8.218447 2.500270 3.581984 4.710193 3.612886 1.395870 6.021450 4.022363 5.925172 6.902571 2.416123 0.000000 4.460778 5.909445 4.144689 7.046022 3.840497 2.387679 2.759385 4.693180 4.520503 5.212912 1.397035 2.435364 5.802189 4.818349 5.382596 0.000000 1.423789 3.360697 3.332022 5.810287 2.350053 2.796355 3.344420 2.792223 3.655633 4.440951 3.518654 4.387135 4.394119 4.836900 4.082804 4.508056 0.000000 5.034552 5.866660 3.728487 6.086638 4.258088 2.770421 2.380258 4.660471 5.108481 4.468962 2.435625 1.396528 5.002041 5.224783 6.193016 1.404936 4.871462 0.000000 4.778528 4.606281 4.998148 8.397560 3.781893 4.385564 5.047075 4.310812 2.417376 6.004216 4.875810 6.027464 7.322320 1.394746 2.789881 5.874855 6.058859 6.381977 0.000000 4.052692 4.918427 5.828580 9.330255 3.781927 4.750534 5.836285 4.756871 2.417391 7.065649 5.060892 6.989238 8.078003 2.789620 1.394848 6.345883 5.475777 7.196171 2.415957 0.000000 2.392267 4.476793 4.808432 6.879990 3.673427 4.199325 4.833015 4.166448 4.754553 5.817334 4.669747 5.785651 5.548101 6.059984 4.797662 5.639290 1.513761 6.131360 7.157331 6.125581 0.000000 4.929814 5.214025 5.946438 9.409676 4.281216 5.076305 5.975431 5.039162 2.791342 7.058327 5.423060 7.032830 8.260739 2.415780 2.416099 6.560549 6.324914 7.278239 1.394752 1.394943 7.185252 0.000000 7.136979 5.665866 4.834873 1.455856 6.854465 6.744907 5.619059 5.620281 8.089173 3.750245 7.804962 5.717368 2.400179 8.359522 9.180574 7.877747 6.269752 6.932946 9.650220 10.369543 7.096164 10.580625 0.000000 4.963813 2.659124 2.065751 2.699162 4.083038 4.309546 3.342808 2.631841 4.816940 1.097211 5.621350 4.065286 2.155085 4.684445 6.047399 6.078731 4.940264 5.428928 5.833619 6.975439 6.258991 6.883829 4.041688 0.000000 5.422154 3.922511 2.088898 2.717675 4.403573 3.999941 2.691730 3.341093 5.254218 1.095630 5.067988 2.811691 2.186797 5.021671 6.609641 5.126683 5.261747 4.179020 6.235451 7.572967 6.687325 7.412606 4.086426 1.764802 0.000000 3.200073 5.364710 4.440283 7.880572 2.916010 2.157420 3.407030 4.307160 3.231858 5.819699 1.084609 3.917920 6.479198 3.933653 3.635974 2.160259 3.743350 3.419776 4.823524 4.584068 4.647223 5.102608 8.717154 6.454235 6.063237 0.000000 5.447769 5.204558 2.846637 4.158778 4.538560 3.421419 2.166534 4.187628 5.539477 2.878807 3.917087 1.083859 3.352732 5.487384 6.834440 3.415046 5.114774 2.153305 6.747471 7.882012 6.497408 7.844452 5.118281 3.889509 2.328830 5.001659 0.000000 5.037383 4.280558 2.685414 2.106227 4.632667 4.220886 3.092806 3.722760 5.963427 2.160907 5.180179 3.183676 1.097036 6.310704 7.107301 5.228175 4.222926 4.365445 7.681056 8.347882 5.342524 8.598239 2.658438 3.064563 2.548669 6.122331 2.832615 0.000000 4.566136 3.163203 2.668599 2.104763 4.336662 4.524050 3.679165 3.104967 5.574851 2.153015 5.733223 4.336037 1.097342 6.024008 6.585239 6.174598 3.864256 5.581401 7.331444 7.799124 4.853182 8.125206 2.638927 2.480659 3.080739 6.521299 4.212508 1.767290 0.000000 4.094099 3.458763 3.082387 6.437079 2.733374 2.961627 3.162176 2.839737 2.170725 4.004407 3.783989 4.091910 5.392391 1.086665 3.410908 4.577344 5.031985 4.706023 2.138032 3.876007 6.400494 3.389990 7.730961 3.985611 4.129360 4.204547 4.693859 5.717442 5.587351 0.000000 2.318894 4.175978 5.078403 8.449007 2.751611 3.855021 5.054880 3.931420 2.181320 6.412403 4.207690 6.273844 7.085613 3.416925 1.085961 5.601793 3.663519 6.489707 3.875032 2.126041 4.069455 3.382093 9.270429 6.504679 7.097619 3.700859 7.210701 7.219590 6.645753 4.335399 0.000000 5.249135 6.935141 5.230457 8.060212 4.753246 3.375917 3.846066 5.728629 5.297923 6.287968 2.153542 3.413584 6.837423 5.593006 5.998002 1.086767 5.307208 2.158864 6.510158 6.861284 6.276643 7.090837 8.840247 7.160454 6.157101 2.486364 4.303130 6.201050 7.209112 5.432223 6.165789 0.000000 2.093314 2.810223 2.892059 4.867642 2.655535 3.172402 3.294126 2.438753 4.020881 3.738161 4.161897 4.351935 3.506538 5.044600 4.628226 5.032876 1.094516 5.112329 6.321003 5.993993 2.116913 6.722759 5.289667 4.172995 4.667760 4.578978 4.884888 3.479506 2.843559 5.085669 4.339667 5.938059 0.000000 2.097069 4.064063 3.361759 5.831333 2.654990 2.466705 2.964662 3.232928 4.022900 4.477853 2.905519 3.741541 4.402592 5.094218 4.579215 3.673168 1.094102 4.031442 6.362135 5.957832 2.108983 6.726782 6.276569 5.181854 5.129342 3.250315 4.514361 3.979213 4.096153 5.170648 4.239197 4.423318 1.786548 0.000000 6.095635 6.870997 4.645799 6.539157 5.343745 3.857098 3.370226 5.681531 6.168441 5.181183 3.413768 2.153225 5.613679 6.203228 7.246627 2.158595 5.845826 1.086787 7.303607 8.208317 7.042977 8.233511 7.313382 6.172089 4.729496 4.309250 2.476595 4.885099 6.299216 5.623014 7.546004 2.476290 6.056478 4.942652 0.000000 5.760173 5.268946 5.502180 8.711598 4.652752 5.092791 5.564540 4.994782 3.401547 6.338991 5.562378 6.404515 7.755923 2.154147 3.876008 6.393856 6.980194 6.772408 1.086127 3.400157 8.149911 2.153923 10.039151 6.103720 6.420473 5.602404 7.020011 8.155679 7.874415 2.456053 4.961088 7.006118 7.168180 7.230661 7.607644 0.000000 4.667313 5.749716 6.802210 10.262192 4.653134 5.645092 6.800158 5.669931 3.401773 8.053819 5.848717 7.955073 8.992399 3.875711 2.154483 7.149377 6.063633 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0.18748 0.36431 1.15912 0.83094 0.81886 0.71903 1.02785 0.97423 1.11194 0.15387 0.04598 0.33384 1.15936 0.83098 0.83972 0.74735 0.91693 1.16273 0.97240 0.08523 0.36161 0.17872 1.17424 0.81353 0.73061 0.61035 0.93851 0.90098 0.76433 0.10105 -0.00516 0.00838 1.17423 0.81376 0.74697 0.37716 0.88654 0.92419 0.83955 -0.07470 -0.11632 0.15921 1.17428 0.81379 0.76548 0.28856 0.92027 0.85271 0.85091 -0.00685 -0.07604 0.13246 1.17446 0.81385 0.78426 0.27554 0.84876 0.88639 0.77938 0.18142 0.07597 0.19131 1.17430 0.81376 0.75325 0.40401 0.89499 0.79915 0.93308 -0.16340 0.18429 -0.21140 1.17423 0.81417 0.73375 0.64965 0.81328 0.96783 0.89442 0.07298 0.18661 0.12708 1.17433 0.81396 0.75212 0.54761 0.90821 0.92690 0.80526 0.21558 0.04150 0.22122 1.17425 0.81403 0.74580 0.51991 0.91072 0.91869 0.83775 0.19423 0.01729 0.23986 1.17429 0.81419 0.73518 0.60893 0.82830 0.93487 0.89133 0.02262 0.25899 0.13105 1.17431 0.81396 0.75080 0.53400 0.93452 0.78227 0.92781 0.12469 0.23152 0.09825 1.17434 0.81397 0.75154 0.54953 0.90990 0.76234 0.96446 0.03751 0.21931 0.24557 1.17435 0.81413 0.75186 0.52187 0.88096 0.93959 0.80958 0.05460 0.12266 0.18200 1.17428 0.81414 0.74397 0.59259 0.78322 0.97001 0.88367 0.08551 0.15397 0.02574 1.17439 0.81408 0.75492 0.54125 0.88579 0.93458 0.79672 0.06217 0.08709 0.18406 1.17437 0.81408 0.75429 0.51640 0.91480 0.76870 0.94480 -0.02046 0.22844 0.15492 1.17438 0.81408 0.75460 0.51372 0.93051 0.76614 0.92927 0.11084 0.24130 -0.01042 1.17419 0.81430 0.72591 0.67765 0.92790 0.93661 0.87120 0.21118 0.24001 0.12812 1.17438 0.81411 0.75544 0.52328 0.93100 0.76837 0.92566 0.12372 0.23364 0.00339 1.17423 0.81437 0.73494 0.67559 0.86890 0.94547 0.89073 0.15601 0.21350 0.17555 0.51012 0.21506 0.51889 0.26856 0.51856 0.21600 0.52022 0.23529 0.52228 0.27381 0.51803 0.23166 0.52129 0.24565 0.51601 0.20355 0.51950 0.24610 0.52415 0.26563 0.52101 0.26879 0.51964 0.24864 0.52095 0.25019 0.52113 0.24865 0.51422 0.24085 0.51310 0.27969 0.51300 0.26277 0.51230 0.25225 0.52097 0.24796 0.51633 0.24883 0.52028 0.28666 0.51725 0.24991 2.9411 4.3443 -0.2573 5.2525 -116.2242 -144.9773 -127.9432 4.9311 -0.6330 -2.3268 13.4907 -15.2624 1.7717 4.9311 -0.6330 -2.3268 -12.5729 76.6333 -18.0289 -17.6314 0.8324 -16.8015 -16.7106 -2.4734 6.1395 -24.1806 -5476.8799 -2064.8373 -1749.8998 164.2988 -36.6229 65.6252 -23.7339 35.9477 11.2352 -1446.6526 -1255.0458 -687.7030 -57.3205 -3.3561 39.4520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:21,23,17,22,19,20,16,18,14,15,11,12,13,10,9,6,7,8,5,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:45OO1NNCC3C3C3C3CC3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s4s10;s9;s9;s11;s1;s12s16;s14;s15;s17;s19s20;s4;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s4;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.088829 0.000000 3.501974 2.364744 0.000000 6.752705 4.790612 3.783053 0.000000 1.473840 2.548927 2.413707 6.057829 0.000000 2.510983 3.640509 2.325681 5.891774 1.523675 0.000000 3.501848 3.538456 1.422935 4.640148 2.404980 1.419415 0.000000 2.522316 1.255153 1.405889 4.709684 1.585317 2.413251 2.334186 0.000000 2.400660 3.135919 3.465570 7.150054 1.532499 2.580905 3.508445 2.538519 0.000000 4.828065 2.938083 1.467916 2.469168 3.835590 3.742920 2.572621 2.525603 4.775308 0.000000 3.245010 5.006045 3.646477 7.007024 2.652885 1.400944 2.445969 3.800464 3.365603 4.986367 0.000000 4.756473 4.854462 2.548998 4.749597 3.749153 2.468737 1.407292 3.700964 4.764139 3.156982 2.865473 0.000000 5.318790 3.697073 2.510337 1.472522 4.673000 4.513279 3.355364 3.425119 5.872231 1.548056 5.650796 3.690557 0.000000 3.658532 4.178955 3.985735 7.675369 2.577591 2.956757 3.769167 3.461521 1.416109 5.212143 3.422171 4.762375 6.489186 0.000000 2.775707 3.338485 4.466040 7.905530 2.538312 3.869853 4.769406 3.251260 1.417747 5.646293 4.636569 6.093032 6.670914 2.447105 0.000000 4.559012 6.013207 4.212846 7.085740 3.902451 2.430601 2.804701 4.762876 4.653215 5.314768 1.420426 2.469257 5.858347 4.484069 5.987405 0.000000 1.479953 3.445865 3.637000 6.224912 2.492572 3.047234 3.670795 2.959263 3.773744 4.749536 3.742978 4.752945 4.792525 4.976430 4.169836 4.796722 0.000000 5.166783 5.943254 3.784512 6.086130 4.315677 2.810670 2.416967 4.715442 5.213045 4.562552 2.458028 1.418479 5.022176 5.042742 6.592211 1.415058 5.215630 0.000000 4.782004 5.139812 5.259690 8.833832 3.871408 4.365522 5.144993 4.650712 2.453824 6.371228 4.706168 6.082262 7.726372 1.413352 2.825421 5.710772 6.189644 6.311053 0.000000 4.142440 4.484797 5.631703 9.035410 3.842626 5.025392 5.914699 4.496130 2.451777 6.731473 5.646055 7.169372 7.879785 2.822643 1.410986 6.948892 5.559029 7.602520 2.444095 0.000000 2.410468 4.634869 5.155069 7.504904 3.779295 4.401682 5.162621 4.369167 4.790209 6.218005 4.828060 6.177321 6.124257 6.045311 4.861935 5.888130 1.527940 6.478207 7.119163 6.142996 0.000000 4.980081 5.272984 5.970413 9.460811 4.369703 5.230903 6.076204 5.079800 2.838115 7.053016 5.680889 7.170745 8.353556 2.450191 2.451534 6.837334 6.437490 7.488137 1.413088 1.415007 7.164940 0.000000 7.564672 5.757135 4.988006 1.474865 7.094837 6.961166 5.784713 5.784408 8.294582 3.817927 8.022487 5.848645 2.488178 8.945876 8.967373 8.074366 6.795568 7.089125 10.139197 10.159023 7.893380 10.701089 0.000000 5.092768 2.570239 2.089428 2.737600 4.126192 4.384862 3.413208 2.620509 4.837865 1.102573 5.716950 4.167710 2.169927 5.329592 5.487476 6.204362 5.139188 5.553266 6.335440 6.470481 6.540214 6.851824 4.040383 0.000000 5.606867 3.877125 2.104934 2.688937 4.455322 4.085085 2.770224 3.339852 5.257552 1.107683 5.175002 2.931944 2.195962 5.413059 6.260238 5.266165 5.622693 4.322156 6.519529 7.238629 7.126565 7.357403 4.137280 1.789680 0.000000 3.191765 5.466321 4.492826 7.969702 2.939977 2.167587 3.439119 4.359047 3.356288 5.902543 1.095211 3.960654 6.573458 3.437803 4.448060 2.195230 3.874255 3.455805 4.557155 5.354546 4.680393 5.406082 8.952741 6.542189 6.166596 0.000000 5.622888 5.234612 2.876436 4.098151 4.594881 3.467942 2.192018 4.218984 5.606363 2.942018 3.960097 1.094648 3.315766 5.590896 6.892328 3.459996 5.498149 2.188324 6.860590 7.954971 6.941973 7.946993 5.201662 3.989767 2.454415 5.055288 0.000000 5.263220 4.297775 2.710964 2.179065 4.696575 4.237206 3.074381 3.755058 6.031881 2.196046 5.176723 3.124181 1.119540 6.608538 6.960308 5.203329 4.594137 4.315758 7.932482 8.227011 5.903298 8.661662 2.889784 3.093788 2.614775 6.132560 2.757255 0.000000 4.947408 3.278876 2.799217 2.099611 4.562167 4.695938 3.790795 3.273383 5.797128 2.168553 5.893928 4.395310 1.106034 6.628292 6.402687 6.302938 4.283562 5.661534 7.847875 7.658715 5.480208 8.309334 2.655313 2.443114 3.091545 6.700474 4.219599 1.788060 0.000000 4.030426 4.558918 3.753369 7.381473 2.795275 2.579440 3.236763 3.623099 2.180774 4.948283 2.861983 3.983579 6.223718 1.095110 3.441473 3.671175 5.169567 4.145868 2.175113 3.917737 6.358082 3.439739 8.686091 5.248235 4.969450 3.094115 4.814088 6.223424 6.527254 0.000000 2.459988 3.072778 4.593817 7.781122 2.708975 4.190284 5.043412 3.236912 2.168190 5.712184 5.039939 6.423807 6.535152 3.431389 1.092887 6.419942 3.670378 6.995959 3.918220 2.184411 4.168097 3.447243 8.705513 5.511426 6.481547 4.856444 7.192875 6.849118 6.093536 4.336695 0.000000 5.334038 7.050331 5.306710 8.099118 4.821377 3.424605 3.899536 5.807142 5.446502 6.398343 2.184126 3.455795 6.895144 5.174614 6.734931 1.094896 5.571497 2.177735 6.277709 7.609775 6.490628 7.417288 9.041678 7.296409 6.308576 2.531357 4.357001 6.177511 7.338925 4.357932 7.195107 0.000000 2.125581 2.809960 3.280845 5.403890 2.776745 3.457153 3.705438 2.603043 4.084617 4.137862 4.425936 4.825858 4.038770 5.327331 4.403258 5.393052 1.109914 5.555160 6.532963 5.802604 2.185331 6.737494 5.910384 4.412175 5.124587 4.737169 5.392020 4.017035 3.369020 5.539140 3.814468 6.275318 0.000000 2.130168 4.036620 3.534623 6.037249 2.741970 2.688979 3.215598 3.274478 4.161408 4.644934 3.159956 4.051841 4.589233 5.152163 4.849482 3.988130 1.109962 4.365251 6.466857 6.224926 2.189133 6.927219 6.603862 5.254990 5.386742 3.438839 4.818603 4.145585 4.271868 5.113650 4.537129 4.729315 1.806061 0.000000 6.239210 6.947261 4.704070 6.508394 5.410047 3.906507 3.411856 5.740677 6.280382 5.275591 3.447785 2.174358 5.612066 6.015738 7.670086 2.175934 6.203984 1.095877 7.222617 8.645193 7.420713 8.455962 7.442489 6.303707 4.880342 4.359112 2.508855 4.822580 6.351109 5.054677 8.090752 2.500776 6.523542 5.288038 0.000000 5.746736 6.050456 5.908130 9.395632 4.751070 4.989961 5.671047 5.493664 3.444065 6.943217 5.163259 6.416830 8.355615 2.175823 3.921319 5.966898 7.119850 6.531113 1.095909 3.439271 8.089787 2.179561 10.756035 6.947588 6.929654 5.041611 7.149890 8.529991 8.591213 2.499394 5.014093 6.430255 7.481547 7.292107 7.335173 0.000000 4.784559 5.039659 6.490040 9.730914 4.710649 5.994835 6.878625 5.260486 3.442330 7.523812 6.632307 8.174049 8.607269 3.918465 2.173076 7.969169 6.126978 8.639315 3.438283 1.095829 6.515368 2.180259 10.789752 7.165406 8.100529 6.284884 8.942802 9.013482 8.282740 5.013563 2.515544 8.618633 6.322239 6.909584 9.694254 4.346910 0.000000 7.289389 5.411816 4.066300 1.028476 6.448903 6.092146 4.735949 5.181384 7.482377 2.720929 7.114392 4.586408 2.089358 7.831910 8.355969 7.020886 6.850262 5.884600 8.971891 9.433510 8.199716 9.717390 2.092976 3.116707 2.504087 8.136837 3.755457 2.519552 2.979127 7.416144 8.350768 7.997429 6.127476 6.554218 6.169967 9.425619 10.196007 0.000000 3.386256 5.244066 5.639595 7.485042 4.638062 5.093866 5.663768 5.020785 5.783231 6.539345 5.498217 6.542728 6.179624 7.023439 5.906186 6.387799 2.173899 6.855109 8.152356 7.209249 1.105498 8.237247 7.672276 6.911387 7.464932 5.449232 7.208505 5.880129 5.474903 7.256476 5.180712 6.965488 2.531976 2.538259 7.713787 9.108987 7.565846 8.218768 0.000000 2.663554 5.386293 5.711525 8.334056 4.046777 4.508037 5.477703 4.964205 4.905501 6.904383 4.622696 6.409896 6.910963 6.039810 5.018026 5.678926 2.177620 6.477686 7.059402 6.203542 1.103668 7.133530 8.783927 7.298148 7.727033 4.256512 7.277922 6.591252 6.374237 6.326921 4.454988 6.120941 3.103692 2.533970 7.393533 7.979673 6.597035 8.955397 1.793605 0.000000 2.655466 4.542947 5.553341 7.886925 4.064205 4.994362 5.770285 4.547185 4.834879 6.571138 5.552534 6.915039 6.556988 6.181991 4.586819 6.726498 2.175546 7.319947 7.113000 5.778372 1.103516 6.945248 8.276525 6.716297 7.542015 5.347002 7.660488 6.507653 5.809442 6.665749 3.719143 7.366243 2.527555 3.104848 8.309135 8.144962 5.980532 8.645773 1.792657 1.789398 0.000000 6.038221 6.250304 7.006822 10.424285 5.465635 6.298260 7.123339 6.131902 3.934126 8.029832 6.683335 8.174952 9.367093 3.443861 3.444663 7.794069 7.500145 8.458370 2.180702 2.182894 8.160943 1.096013 11.683471 7.769885 8.288089 6.361058 8.929083 9.709364 9.330471 4.344867 4.355165 8.313171 7.796961 8.008509 9.391346 2.513533 2.514641 10.658834 9.243371 8.095795 7.882805 0.000000 7.345413 5.463901 5.144115 2.116158 7.036359 7.117479 6.081770 5.688418 8.226473 4.090783 8.248843 6.368642 2.772170 9.022562 8.741993 8.469280 6.520525 7.622314 10.189389 9.943008 7.490963 10.614783 1.105439 4.129661 4.648390 9.099260 5.868621 3.313290 2.478178 8.891010 8.359287 9.459179 5.542324 6.482762 8.089440 10.893282 10.481032 2.984230 7.228392 8.456654 7.763070 11.592533 0.000000 7.665946 6.276448 5.278715 2.188673 7.289942 6.994707 5.843446 6.143730 8.604373 4.290635 7.916650 5.744904 2.818989 9.261314 9.354983 7.846665 6.753931 6.847684 10.529718 10.612324 7.785227 11.154581 1.117381 4.738970 4.576401 8.848375 5.101126 2.777967 3.017329 8.931268 9.082347 8.742337 5.962690 6.417086 7.108147 11.141536 11.280860 2.599304 7.455604 8.620123 8.287608 12.174456 1.793365 0.000000 8.602149 6.616994 5.870342 2.117758 8.063976 7.919155 6.684418 6.701147 9.195903 4.578513 8.982283 6.662269 3.425944 9.779106 9.860966 8.973220 7.879884 7.908284 10.923444 10.998040 8.984048 11.494109 1.104254 4.688765 4.729639 9.940633 5.907173 3.866754 3.676256 9.498783 9.628665 9.932703 6.980942 7.695499 8.181010 11.492759 11.618907 2.386701 8.761139 9.882585 9.338441 12.442642 1.781861 1.798909 0.000000 0.3389472 0.1723932 0.1611608 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= 262 262 262 263 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14631 LenP2D= 45859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.92D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.391165402082 -995.348350502208 0.042814899874 -995.663975475949 -0.315624973741 -995.689158532531 -0.025183056583 -995.821804805060 -0.132646272529 -995.826619701010 -0.004814895950 -995.827234083905 -0.000614382895 -995.827373459467 -0.000139375562 -995.827380360647 -0.000006901180 -995.827210526292 0.000169834356 -995.827214771018 -0.000004244726 -995.827213244728 0.000001526290 -995.827215133815 -0.000001889087 -995.827215211766 -0.000000077951 -995.827215213521 -0.000000001755 -995.827215213586 -0.000000000065 -995.827215213621 -0.000000000035 -995.827215214 17 9.924491291583e+02 -6.249679540278e+03 2.296205197576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15712064e+00 1.70916728e+00 -1.01244489e-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 8 8 7 7 6 6 6 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 1 1 1 1 -0.019169456 -0.004780106 0.022640220 0.007410478 -0.044079565 -0.002178939 -0.002467458 -0.006481806 -0.006759933 -0.004540725 -0.010127130 -0.001342901 0.006165054 0.005721574 -0.013620398 -0.010725930 0.004265129 0.000460264 -0.001213420 -0.004621225 0.000981597 0.001542363 0.030532506 -0.009240627 -0.002751237 -0.000278112 0.005051794 -0.001218461 -0.010122390 0.001107933 -0.006741082 -0.002145190 0.002807681 0.013031843 0.002400101 -0.007296704 0.000448728 -0.000682054 -0.006581063 0.001860837 0.001441713 -0.009967841 -0.007382717 -0.001393177 0.011995384 0.001944900 0.015595273 -0.000373690 0.017086730 0.001105550 0.029125141 -0.002471594 0.010616461 0.001279186 0.000783118 0.000923608 -0.009665637 -0.007723787 -0.001463224 0.001476099 -0.008951093 -0.004917585 0.004416018 -0.013147578 -0.002759144 -0.004765756 0.010169159 -0.005468062 -0.004235646 0.001022715 -0.005220701 -0.000914185 0.002430707 0.005170824 -0.004591280 -0.006489877 -0.000760333 0.003275319 0.006505078 -0.001278631 -0.003746665 -0.002233874 0.013392741 0.008992386 -0.000906937 -0.004929820 0.001929425 0.007034434 0.001870749 -0.002068972 0.007771165 0.000458414 0.003822778 -0.001747864 0.005565795 0.001039842 0.006900963 -0.004729549 -0.007982508 0.002876718 0.008915643 -0.007392960 0.002971514 0.004845262 -0.001824047 -0.000449167 0.000164533 -0.006539949 -0.004960518 -0.001540714 0.004007229 0.001828174 0.003089365 -0.010319275 0.006023430 0.001356560 0.002712345 -0.003464240 0.004855245 0.003084651 -0.000304659 -0.006424657 0.001382037 -0.006158408 -0.001389500 -0.003156518 -0.002749505 -0.003398201 0.003694231 0.005899298 0.009627383 0.011339864 0.006262181 -0.002923556 -0.002055931 0.044079565 0.008244378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.850936168638 -995.850950067398 -0.000013898760 -995.850949953527 0.000000113871 -995.850950135910 -0.000000182383 -995.850950149781 -0.000000013871 -995.850950152983 -0.000000003202 -995.850950153596 -0.000000000613 -995.850950153604 -0.000000000008 -995.850950153632 -0.000000000028 -995.850950154 9 9.908360689501e+02 -6.164401977374e+03 2.254764250274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766443 -18.749511 -14.052329 -13.988723 -10.004496 -9.976516 -9.959414 -9.942678 -9.939126 -9.929725 -9.920786 -9.920409 -9.918369 -9.917347 -9.916603 -9.912836 -9.912758 -9.900375 -9.900136 -9.899920 -9.898044 -9.893896 -9.884106 -0.966635 -0.931535 -0.892088 -0.827069 -0.785909 -0.771748 -0.734678 -0.700198 -0.687343 -0.670940 -0.667645 -0.665142 -0.633801 -0.605487 -0.571804 -0.568129 -0.554477 -0.541021 -0.536807 -0.520333 -0.511844 -0.477939 -0.461749 -0.455379 -0.446028 -0.438626 -0.422368 -0.414916 -0.411906 -0.408397 -0.402593 -0.396909 -0.389173 -0.384207 -0.379447 -0.373207 -0.366509 -0.364211 -0.356218 -0.341410 -0.339493 -0.335672 -0.334514 -0.332200 -0.326161 -0.320668 -0.314951 -0.312809 -0.308800 -0.296042 -0.293260 -0.271748 -0.270114 -0.238562 -0.231116 -0.218718 -0.216733 -0.198874 -0.197264 -0.173265 -0.069973 -0.050333 -0.034357 -0.028724 -0.009768 0.047087 0.070249 0.077922 0.086377 0.090162 0.092529 0.095638 0.099054 0.106066 0.109885 0.112549 0.119316 0.126077 0.132539 0.136157 0.139925 0.145001 0.146230 0.147818 0.153881 0.157676 0.159636 0.166013 0.169265 0.173397 0.177856 0.180185 0.184326 0.187524 0.189265 0.196472 0.201031 0.204733 0.212552 0.217726 0.220073 0.227833 0.234614 0.244844 0.246922 0.256065 0.258663 0.265073 0.267744 0.270137 0.276506 0.279561 0.286189 0.286672 0.296430 0.301378 0.304883 0.310281 0.315807 0.323271 0.324074 0.328233 0.344786 0.350017 0.353861 0.357095 0.360681 0.362523 0.363807 0.368776 0.378365 0.380275 0.383479 0.393743 0.396117 0.403718 0.403760 0.419761 0.422179 0.429372 0.432832 0.433213 0.442813 0.454015 0.460452 0.467184 0.474773 0.486483 0.490361 0.502980 0.508112 0.521082 0.530008 0.535153 0.536782 0.545172 0.557105 0.591758 0.593359 0.605996 0.609944 0.617210 0.627229 0.636561 0.646434 0.659235 0.666432 0.673546 0.695198 0.712063 0.717435 0.722471 0.744658 0.756336 0.776817 0.806936 0.823719 0.837421 0.856576 0.869936 0.877250 0.894958 0.900167 0.917309 0.918311 0.924759 0.935025 0.940237 0.943526 0.956419 0.972236 0.982995 0.987158 0.991809 1.004304 1.029708 1.031598 1.044656 1.048691 1.064440 1.070703 1.074964 1.080737 1.097114 1.110377 1.116894 1.139104 1.147154 1.170572 1.173108 1.182159 1.188681 1.207855 1.228029 1.265133 1.270482 1.290816 1.302610 1.318645 1.338645 1.372806 1.398642 1.468682 1.494381 1.511294 1.590469 1.746588 1.808929 22.299920 22.406227 22.479956 22.501455 22.533146 22.539112 22.561351 22.565071 22.584352 22.585873 22.621008 22.638023 22.664859 22.678620 22.693562 22.702341 22.745514 22.788860 22.793057 31.485784 31.547598 41.575262 41.581848 29.116802 29.116860 22.044040 22.049828 15.955360 15.956783 15.953380 15.957579 15.959175 15.958807 15.954588 15.956061 15.951099 15.954701 15.958810 15.953801 15.956089 15.955463 15.955077 15.955566 15.955736 15.954240 15.956543 2.359442 2.516189 2.083949 1.764680 1.585790 1.508727 1.540288 1.576841 1.596265 1.605676 1.669347 1.636423 1.626320 1.618270 1.476984 1.573351 1.547417 1.493495 1.466000 1.517965 1.433107 1.297604 1.141630 1.294883 1.249753 1.451083 1.222941 1.450095 1.288300 1.211795 1.299565 1.252686 1.269599 1.461852 1.442766 1.259924 1.236445 1.255331 2.004274 1.248543 1.184998 1.320361 1.381794 1.291895 1.380680 1.335780 1.243041 1.075770 1.215955 1.517580 1.411984 1.546904 1.987557 1.217693 2.060712 1.508947 1.205738 1.991677 1.873033 1.643950 1.838715 1.487528 1.489178 1.414817 1.868029 1.226826 1.615947 1.632537 1.492921 1.469533 1.243627 1.436471 1.418881 1.478914 1.266503 1.149938 1.174852 1.482992 1.238737 1.577925 1.224173 1.173431 1.256281 1.289692 1.204508 1.334890 1.389612 1.266488 1.372947 1.310663 1.439235 1.303532 1.818233 1.128999 1.688490 1.528881 1.497399 1.533907 1.245487 1.387780 1.443057 1.123724 1.420697 1.437058 1.477369 1.394415 1.469529 1.327239 1.432135 1.485086 1.606323 1.417255 1.465179 1.854077 1.552803 1.384395 1.615919 1.474886 1.495933 1.666693 1.553703 1.986878 1.748343 1.681977 1.925705 1.876627 2.077115 2.092222 1.682204 1.854048 1.695861 1.793198 1.879601 1.637292 1.981307 1.727517 1.994537 2.336786 2.045246 1.996157 2.050019 2.054034 2.021790 1.824143 2.215608 2.273183 2.062293 2.222422 1.872299 2.175779 2.130422 1.900706 2.131190 2.050424 2.119809 1.927381 2.092916 2.105168 2.232829 2.420313 2.555071 2.660651 2.908645 2.064549 1.980937 2.359496 2.213776 2.176936 2.329531 2.471416 2.531129 2.417092 2.506784 2.321362 2.486619 2.341716 2.717615 2.721338 2.719786 2.690744 2.877403 2.774575 2.812297 2.891191 2.888620 2.901633 2.921334 2.959025 2.803633 2.863737 2.870552 2.913994 2.956497 2.893516 2.858243 2.928915 2.897922 2.790231 2.660777 2.809873 2.612865 2.808768 2.714462 2.768087 2.624738 2.710924 2.711144 2.693984 2.711370 2.733700 2.783786 2.603171 2.630491 2.670606 2.890878 2.821812 2.831352 2.918156 3.107195 3.104653 2.868952 3.475918 3.236952 3.248154 2.994268 4.006682 5.226543 5.375976 57.407377 57.406563 57.401391 57.401070 57.406381 57.405095 57.401908 57.406686 57.404054 57.404795 57.383098 57.381839 57.401150 57.400926 57.398492 57.401724 57.400794 57.384149 57.385214 80.073140 80.072053 105.841737 105.842063 9.908360689502D+02 PT12411.500S Mon May 8 06:29:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N C C C 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 H H H H 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0.25789 0.51259 0.25397 0.51112 0.29614 0.51274 0.26248 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 O O N N C C C 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 H H H H -0.265600 -0.203999 -0.193382 -0.291726 0.001752 0.215110 0.265349 0.037642 0.380746 -0.410856 -0.389395 -0.356658 -0.373140 -0.383322 -0.355187 -0.260024 -0.221519 -0.221048 -0.246015 -0.234607 -0.686362 -0.238412 -0.625233 0.274139 0.208076 0.266427 0.240747 0.203457 0.237444 0.246244 0.268036 0.231735 0.211497 0.202108 0.226246 0.223562 0.224062 0.252597 0.203854 0.227032 0.231743 0.225929 0.233436 0.192735 0.224781 0.00000 1.26453089e+00 1.44605212e+00 -2.32437984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2141 3.6755 -0.5908 4.9182 -117.4818 -138.7278 -129.7501 4.8060 0.5068 -4.5505 11.1715 -10.0746 -1.0969 4.8060 0.5068 -4.5505 10.4298 58.5768 -4.9676 -34.2245 -18.8904 -44.5722 -5.9153 0.2678 2.5038 -12.5211 -5672.3605 -2272.9284 -1864.0552 113.1975 71.1824 94.7103 5.0947 72.8314 31.9005 -1410.6805 -1296.0054 -739.9199 -43.1010 -1.8857 10.3738 0 -995.8509502 4.11E-9 8.627E-6 8.3057048,-7.4901942,-0.8155106,3.5731101,0.3768213,-3.3831964 C01 [X(C19H22N2O2)] 1.2645309 1.4460521 -0.232438 @ 0.000024643 -0.000002934 0.000003599 -0.000005534 0.000003015 -0.000001779 -0.000011433 -0.000002909 0.000006945 -0.000006059 0.000009973 0.000004125 -0.000018192 0.000011004 0.000041047 -0.000004414 -0.000000825 -0.000003924 -0.000001050 -0.000007239 -0.000010438 0.000029398 -0.000011360 -0.000000195 0.000017850 0.000017948 -0.000037850 -0.000009270 0.000001825 0.000002537 0.000003985 0.000004196 -0.000000499 -0.000003381 0.000001308 0.000001708 0.000008813 -0.000018486 -0.000006058 -0.000007778 -0.000002615 0.000008151 -0.000008232 -0.000002748 0.000010796 -0.000004119 0.000000899 -0.000000344 -0.000026560 0.000000104 -0.000026491 0.000009417 -0.000000795 -0.000004036 0.000001872 -0.000001281 0.000001339 0.000000573 -0.000004678 0.000009588 0.000005411 0.000004939 0.000004991 -0.000002626 0.000006229 -0.000003615 -0.000014004 -0.000012031 -0.000005532 0.000000881 -0.000003068 -0.000008577 0.000001742 -0.000003601 0.000004580 0.000000531 0.000002577 -0.000000387 0.000001583 0.000000008 -0.000002614 -0.000006490 0.000002588 -0.000003786 0.000001513 0.000005283 0.000002658 0.000005637 -0.000001164 0.000001010 0.000002550 0.000001279 0.000000585 0.000002228 0.000000987 -0.000001773 0.000001920 0.000000920 0.000001591 0.000003421 0.000001837 0.000002500 0.000000788 -0.000001019 -0.000002520 -0.000001376 -0.000000433 0.000000315 -0.000002317 0.000003395 0.000002303 0.000006702 -0.000003818 0.000005552 0.000000426 0.000001092 -0.000003543 -0.000001881 0.000002206 0.000002145 -0.000004219 0.000001733 0.000003949 -0.000001288 0.000001285 0.000001118 0.000001508 -0.000002257 -0.000000366 0.000003915 -0.000001292 0.000000499 0.000002918 -0.000002079 0.000000695 288.2154999999998 AuxInfo=1/0/N:21,23,17,22,19,20,16,18,14,15,11,12,13,10,9,6,7,8,5,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:45OO1NNCC3C3C3C3CC3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s4s10;s9;s9;s11;s1;s12s16;s14;s15;s17;s19s20;s4;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s4;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000039264 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:21,23,17,22,19,20,16,18,14,15,11,12,13,10,9,6,7,8,5,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:45OO1NNCC3C3C3C3CC3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s4s10;s9;s9;s11;s1;s12s16;s14;s15;s17;s19s20;s4;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s4;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25376.inp" -scrdir="/scratch/" chk=000039264-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039264 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 16 16 14 14 12 12 12 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 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 (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| 0.000226 0.000061 0.075072 0.025841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.341321e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.9507262862 274 640 274 83 83 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 45 45 45 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 0 288.2154999999998 AuxInfo=1/0/N:21,23,17,22,19,20,16,18,14,15,11,12,13,10,9,6,7,8,5,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:45OO1NNCC3C3C3C3CC3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s4s10;s9;s9;s11;s1;s12s16;s14;s15;s17;s19s20;s4;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s4;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.088829 0.000000 3.501974 2.364744 0.000000 6.752706 4.790612 3.783053 0.000000 1.473839 2.548926 2.413707 6.057829 0.000000 2.510983 3.640509 2.325681 5.891774 1.523676 0.000000 3.501848 3.538456 1.422934 4.640147 2.404981 1.419415 0.000000 2.522317 1.255152 1.405889 4.709684 1.585317 2.413251 2.334186 0.000000 2.400660 3.135919 3.465570 7.150054 1.532499 2.580905 3.508445 2.538519 0.000000 4.828066 2.938083 1.467917 2.469168 3.835591 3.742921 2.572621 2.525604 4.775309 0.000000 3.245010 5.006045 3.646477 7.007024 2.652886 1.400944 2.445969 3.800465 3.365603 4.986368 0.000000 4.756473 4.854462 2.548998 4.749598 3.749153 2.468737 1.407292 3.700964 4.764139 3.156983 2.865473 0.000000 5.318789 3.697073 2.510337 1.472522 4.672999 4.513279 3.355363 3.425118 5.872231 1.548055 5.650796 3.690557 0.000000 3.658531 4.178954 3.985735 7.675368 2.577590 2.956757 3.769167 3.461521 1.416109 5.212143 3.422171 4.762375 6.489185 0.000000 2.775707 3.338484 4.466040 7.905530 2.538312 3.869853 4.769406 3.251259 1.417747 5.646293 4.636569 6.093032 6.670913 2.447105 0.000000 4.559012 6.013206 4.212846 7.085739 3.902451 2.430600 2.804701 4.762876 4.653214 5.314768 1.420425 2.469257 5.858347 4.484069 5.987404 0.000000 1.479953 3.445865 3.637000 6.224912 2.492572 3.047234 3.670795 2.959263 3.773744 4.749537 3.742978 4.752945 4.792525 4.976429 4.169835 4.796722 0.000000 5.166782 5.943253 3.784512 6.086130 4.315676 2.810670 2.416966 4.715442 5.213045 4.562552 2.458027 1.418479 5.022176 5.042742 6.592210 1.415057 5.215629 0.000000 4.782004 5.139811 5.259690 8.833832 3.871408 4.365523 5.144993 4.650712 2.453824 6.371229 4.706168 6.082262 7.726372 1.413352 2.825421 5.710771 6.189644 6.311052 0.000000 4.142440 4.484797 5.631703 9.035410 3.842626 5.025392 5.914700 4.496131 2.451777 6.731474 5.646056 7.169372 7.879784 2.822643 1.410987 6.948892 5.559029 7.602520 2.444095 0.000000 2.410468 4.634869 5.155070 7.504904 3.779295 4.401681 5.162621 4.369167 4.790209 6.218006 4.828060 6.177321 6.124257 6.045311 4.861935 5.888130 1.527941 6.478207 7.119164 6.142996 0.000000 4.980081 5.272983 5.970413 9.460811 4.369703 5.230904 6.076205 5.079800 2.838115 7.053016 5.680890 7.170745 8.353556 2.450191 2.451534 6.837334 6.437490 7.488136 1.413088 1.415007 7.164941 0.000000 7.564673 5.757135 4.988006 1.474865 7.094838 6.961167 5.784713 5.784408 8.294582 3.817927 8.022488 5.848645 2.488179 8.945876 8.967373 8.074366 6.795568 7.089125 10.139197 10.159023 7.893381 10.701089 0.000000 5.092768 2.570239 2.089428 2.737600 4.126192 4.384863 3.413209 2.620510 4.837866 1.102573 5.716951 4.167710 2.169926 5.329592 5.487476 6.204362 5.139188 5.553266 6.335440 6.470482 6.540214 6.851825 4.040383 0.000000 5.606867 3.877126 2.104934 2.688937 4.455322 4.085085 2.770223 3.339852 5.257552 1.107684 5.175002 2.931944 2.195962 5.413059 6.260238 5.266164 5.622694 4.322156 6.519529 7.238629 7.126565 7.357403 4.137281 1.789680 0.000000 3.191765 5.466320 4.492826 7.969702 2.939977 2.167586 3.439119 4.359047 3.356288 5.902544 1.095210 3.960654 6.573458 3.437803 4.448060 2.195230 3.874255 3.455804 4.557155 5.354546 4.680393 5.406082 8.952740 6.542189 6.166596 0.000000 5.622888 5.234612 2.876436 4.098151 4.594882 3.467942 2.192018 4.218985 5.606363 2.942018 3.960098 1.094648 3.315767 5.590896 6.892328 3.459996 5.498149 2.188324 6.860590 7.954972 6.941973 7.946994 5.201662 3.989768 2.454415 5.055288 0.000000 5.263220 4.297776 2.710964 2.179065 4.696575 4.237206 3.074380 3.755058 6.031881 2.196046 5.176723 3.124181 1.119541 6.608538 6.960308 5.203328 4.594137 4.315758 7.932483 8.227011 5.903298 8.661662 2.889785 3.093788 2.614775 6.132559 2.757255 0.000000 4.947408 3.278875 2.799217 2.099611 4.562166 4.695937 3.790794 3.273383 5.797127 2.168553 5.893928 4.395309 1.106033 6.628292 6.402687 6.302937 4.283562 5.661534 7.847874 7.658715 5.480208 8.309334 2.655314 2.443114 3.091545 6.700474 4.219599 1.788060 0.000000 4.030426 4.558917 3.753369 7.381473 2.795276 2.579441 3.236764 3.623099 2.180774 4.948284 2.861984 3.983579 6.223718 1.095110 3.441473 3.671175 5.169568 4.145868 2.175113 3.917737 6.358082 3.439739 8.686092 5.248236 4.969450 3.094115 4.814089 6.223425 6.527254 0.000000 2.459988 3.072778 4.593817 7.781122 2.708974 4.190284 5.043412 3.236913 2.168190 5.712185 5.039939 6.423807 6.535152 3.431389 1.092886 6.419941 3.670378 6.995958 3.918220 2.184411 4.168097 3.447242 8.705514 5.511426 6.481548 4.856444 7.192875 6.849119 6.093536 4.336695 0.000000 5.334037 7.050331 5.306710 8.099118 4.821377 3.424605 3.899536 5.807142 5.446502 6.398343 2.184126 3.455795 6.895144 5.174613 6.734930 1.094896 5.571497 2.177735 6.277709 7.609775 6.490628 7.417288 9.041679 7.296409 6.308576 2.531357 4.357001 6.177511 7.338925 4.357932 7.195106 0.000000 2.125581 2.809960 3.280845 5.403890 2.776744 3.457153 3.705437 2.603043 4.084618 4.137862 4.425936 4.825858 4.038770 5.327330 4.403258 5.393051 1.109914 5.555160 6.532963 5.802604 2.185331 6.737494 5.910384 4.412175 5.124587 4.737169 5.392019 4.017035 3.369020 5.539140 3.814469 6.275317 0.000000 2.130168 4.036621 3.534623 6.037249 2.741971 2.688979 3.215599 3.274478 4.161408 4.644935 3.159956 4.051841 4.589233 5.152163 4.849481 3.988130 1.109963 4.365251 6.466857 6.224926 2.189133 6.927219 6.603863 5.254991 5.386742 3.438839 4.818603 4.145586 4.271868 5.113650 4.537129 4.729315 1.806061 0.000000 6.239210 6.947261 4.704070 6.508394 5.410048 3.906507 3.411856 5.740677 6.280382 5.275592 3.447785 2.174358 5.612066 6.015738 7.670086 2.175934 6.203984 1.095878 7.222617 8.645193 7.420714 8.455963 7.442489 6.303707 4.880342 4.359112 2.508855 4.822580 6.351109 5.054677 8.090752 2.500777 6.523542 5.288039 0.000000 5.746736 6.050456 5.908130 9.395633 4.751070 4.989961 5.671048 5.493665 3.444065 6.943218 5.163259 6.416830 8.355615 2.175823 3.921319 5.966898 7.119850 6.531113 1.095909 3.439271 8.089788 2.179560 10.756035 6.947589 6.929654 5.041612 7.149890 8.529992 8.591213 2.499394 5.014093 6.430255 7.481547 7.292108 7.335173 0.000000 4.784560 5.039659 6.490041 9.730914 4.710650 5.994835 6.878625 5.260486 3.442331 7.523812 6.632307 8.174050 8.607269 3.918465 2.173077 7.969169 6.126978 8.639315 3.438283 1.095829 6.515368 2.180259 10.789752 7.165407 8.100529 6.284884 8.942802 9.013482 8.282740 5.013563 2.515544 8.618633 6.322240 6.909584 9.694255 4.346910 0.000000 7.289389 5.411816 4.066299 1.028476 6.448903 6.092146 4.735948 5.181384 7.482377 2.720928 7.114391 4.586408 2.089358 7.831910 8.355969 7.020885 6.850262 5.884600 8.971891 9.433510 8.199716 9.717389 2.092976 3.116706 2.504087 8.136836 3.755456 2.519552 2.979127 7.416144 8.350768 7.997429 6.127476 6.554218 6.169967 9.425619 10.196007 0.000000 3.386256 5.244066 5.639594 7.485042 4.638062 5.093865 5.663767 5.020785 5.783231 6.539345 5.498217 6.542728 6.179624 7.023438 5.906185 6.387799 2.173899 6.855108 8.152355 7.209248 1.105497 8.237247 7.672276 6.911387 7.464932 5.449231 7.208505 5.880129 5.474903 7.256476 5.180712 6.965488 2.531976 2.538259 7.713787 9.108987 7.565846 8.218767 0.000000 2.663554 5.386293 5.711524 8.334056 4.046777 4.508037 5.477703 4.964205 4.905501 6.904383 4.622696 6.409895 6.910963 6.039810 5.018026 5.678926 2.177620 6.477686 7.059402 6.203543 1.103668 7.133531 8.783927 7.298148 7.727033 4.256512 7.277922 6.591252 6.374237 6.326921 4.454988 6.120941 3.103692 2.533969 7.393533 7.979673 6.597036 8.955397 1.793605 0.000000 2.655467 4.542948 5.553341 7.886926 4.064205 4.994362 5.770286 4.547185 4.834880 6.571139 5.552534 6.915039 6.556989 6.181990 4.586819 6.726498 2.175546 7.319947 7.113000 5.778372 1.103516 6.945248 8.276525 6.716298 7.542016 5.347002 7.660488 6.507654 5.809443 6.665749 3.719143 7.366243 2.527556 3.104849 8.309136 8.144962 5.980532 8.645773 1.792657 1.789399 0.000000 6.038222 6.250304 7.006822 10.424285 5.465636 6.298260 7.123339 6.131903 3.934126 8.029833 6.683336 8.174953 9.367092 3.443861 3.444664 7.794069 7.500146 8.458370 2.180702 2.182895 8.160944 1.096014 11.683471 7.769885 8.288089 6.361058 8.929084 9.709365 9.330471 4.344867 4.355165 8.313171 7.796961 8.008510 9.391346 2.513532 2.514642 10.658834 9.243371 8.095796 7.882806 0.000000 7.345413 5.463902 5.144115 2.116158 7.036359 7.117479 6.081770 5.688418 8.226474 4.090783 8.248843 6.368642 2.772171 9.022562 8.741993 8.469280 6.520525 7.622314 10.189389 9.943008 7.490964 10.614783 1.105439 4.129661 4.648391 9.099260 5.868621 3.313290 2.478179 8.891011 8.359287 9.459179 5.542324 6.482763 8.089441 10.893283 10.481032 2.984230 7.228392 8.456654 7.763071 11.592534 0.000000 7.665947 6.276449 5.278716 2.188673 7.289942 6.994708 5.843446 6.143730 8.604373 4.290635 7.916651 5.744904 2.818990 9.261314 9.354983 7.846665 6.753931 6.847685 10.529718 10.612325 7.785227 11.154581 1.117381 4.738970 4.576402 8.848375 5.101127 2.777967 3.017329 8.931269 9.082347 8.742337 5.962690 6.417086 7.108148 11.141536 11.280860 2.599304 7.455604 8.620123 8.287609 12.174457 1.793365 0.000000 8.602149 6.616994 5.870342 2.117758 8.063976 7.919156 6.684417 6.701147 9.195904 4.578513 8.982283 6.662269 3.425944 9.779106 9.860966 8.973220 7.879884 7.908284 10.923444 10.998041 8.984048 11.494109 1.104254 4.688765 4.729639 9.940633 5.907173 3.866755 3.676257 9.498783 9.628666 9.932704 6.980942 7.695500 8.181010 11.492760 11.618907 2.386701 8.761139 9.882585 9.338442 12.442642 1.781861 1.798909 0.000000 C19H22N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:21,23,17,22,19,20,16,18,14,15,11,12,13,10,9,6,7,8,5,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:45OO1NNCC3C3C3C3CC3C3CC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s5;s3;s6;s7;s4s10;s9;s9;s11;s1;s12s16;s14;s15;s17;s19s20;s4;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s4;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3389473 0.1723932 0.1611608 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= 16653 NPrTT= 84804 LenC2= 14631 LenP2D= 45859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.92D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.435870894718 -995.326986458065 0.108884436653 -995.685768585749 -0.358782127683 -995.732843509379 -0.047074923631 -995.843322707828 -0.110479198449 -995.850078420596 -0.006755712768 -995.850859314273 -0.000780893678 -995.851024946956 -0.000165632682 -995.851035782421 -0.000010835466 -995.850985419223 0.000050363198 -995.850985811333 -0.000000392110 -995.850985983668 -0.000000172335 -995.850986351827 -0.000000368159 -995.850986380099 -0.000000028272 -995.850986380860 -0.000000000761 -995.850986381086 -0.000000000226 -995.850986381137 -0.000000000051 -995.850986381116 0.000000000022 -995.850986381 18 9.908357473768e+02 -6.164401664858e+03 2.254764204814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133189. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.99D+02 9.08D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.56D+02 1.98D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 6.72D-01 5.69D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 3.29D-04 1.06D-03. 88 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 6.06D-08 1.88D-05. 7 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 7.10D-12 3.09D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.09D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 638 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.050 17.189 237.231 5.942 -5.642 177.971 409.226 41.277 490.107 -7.254 -18.498 302.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5448.500S Mon May 8 06:52:58 2017 -18.76644 -18.74950 -14.05232 -13.98872 -10.00450 -9.97652 -9.95941 -9.94267 -9.93912 -9.92972 -9.92078 -9.92041 -9.91837 -9.91735 -9.91660 -9.91286 -9.91275 -9.90039 -9.90015 -9.89994 -9.89806 -9.89391 -9.88410 -0.96663 -0.93153 -0.89208 -0.82707 -0.78591 -0.77178 -0.73468 -0.70020 -0.68734 -0.67094 -0.66764 -0.66514 -0.63380 -0.60549 -0.57180 -0.56813 -0.55447 -0.54102 -0.53681 -0.52034 -0.51184 -0.47795 -0.46178 -0.45538 -0.44603 -0.43863 -0.42237 -0.41491 -0.41191 -0.40840 -0.40259 -0.39691 -0.38917 -0.38421 -0.37945 -0.37321 -0.36651 -0.36421 -0.35621 -0.34141 -0.33949 -0.33567 -0.33451 -0.33220 -0.32616 -0.32067 -0.31495 -0.31282 -0.30880 -0.29605 -0.29327 -0.27174 -0.27011 -0.23856 -0.23111 -0.21872 -0.21673 -0.19887 -0.19726 -0.17326 -0.06997 -0.05033 -0.03436 -0.02873 -0.00977 0.04709 0.07025 0.07794 0.08638 0.09016 0.09254 0.09564 0.09906 0.10605 0.10986 0.11253 0.11933 0.12608 0.13253 0.13616 0.13991 0.14500 0.14622 0.14782 0.15389 0.15767 0.15964 0.16601 0.16926 0.17339 0.17785 0.18019 0.18433 0.18752 0.18926 0.19647 0.20103 0.20473 0.21254 0.21772 0.22006 0.22783 0.23461 0.24483 0.24692 0.25605 0.25866 0.26508 0.26773 0.27013 0.27651 0.27955 0.28618 0.28667 0.29643 0.30138 0.30489 0.31026 0.31578 0.32327 0.32407 0.32823 0.34478 0.35004 0.35388 0.35710 0.36067 0.36251 0.36381 0.36877 0.37830 0.38028 0.38347 0.39374 0.39612 0.40361 0.40374 0.41976 0.42217 0.42937 0.43283 0.43322 0.44280 0.45401 0.46044 0.46717 0.47477 0.48646 0.49036 0.50298 0.50807 0.52105 0.53005 0.53516 0.53675 0.54520 0.55713 0.59178 0.59336 0.60597 0.60992 0.61720 0.62722 0.63659 0.64639 0.65925 0.66646 0.67358 0.69520 0.71206 0.71743 0.72244 0.74466 0.75634 0.77681 0.80689 0.82371 0.83743 0.85658 0.86995 0.87725 0.89496 0.90016 0.91731 0.91830 0.92475 0.93502 0.94024 0.94353 0.95643 0.97223 0.98299 0.98715 0.99182 1.00431 1.02971 1.03161 1.04466 1.04869 1.06443 1.07070 1.07497 1.08074 1.09713 1.11038 1.11688 1.13911 1.14716 1.17059 1.17311 1.18215 1.18869 1.20786 1.22802 1.26512 1.27049 1.29082 1.30262 1.31865 1.33865 1.37282 1.39862 1.46869 1.49440 1.51130 1.59049 1.74659 1.80893 22.29991 22.40622 22.47995 22.50146 22.53314 22.53911 22.56135 22.56505 22.58435 22.58586 22.62102 22.63802 22.66485 22.67861 22.69355 22.70234 22.74551 22.78886 22.79304 31.48579 31.54761 41.57527 41.58185 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 O O N N C C C 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 H H H H -0.265587 -0.204014 -0.193382 -0.291734 0.001444 0.215412 0.265394 0.037584 0.380938 -0.410821 -0.389523 -0.356714 -0.373138 -0.383452 -0.355269 -0.259936 -0.221381 -0.221098 -0.246053 -0.234605 -0.686304 -0.238432 -0.625225 0.274131 0.208071 0.266513 0.240731 0.203451 0.237431 0.246285 0.268068 0.231700 0.211446 0.202086 0.226253 0.223590 0.224059 0.252595 0.203829 0.227020 0.231729 0.225958 0.233429 0.192742 0.224776 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 O O N N C C C C C C C C C C C C C C C C C C C -0.265587 -0.204014 -0.193382 -0.039139 0.001444 0.215412 0.265394 0.037584 0.380938 0.071381 -0.123010 -0.115982 0.067743 -0.137168 -0.087201 -0.028235 0.192151 0.005155 -0.022462 -0.010545 -0.023726 -0.012473 0.025723 0.00000 1.23689610e+00 1.48020888e+00 1.51694467e-01 2.54050240e+02 1.71894973e+01 2.37230878e+02 5.94210194e+00 -5.64230419e+00 1.77971247e+02 -2.9948 0.0002 0.0006 0.0008 5.2764 6.9832 22.0232 25.8741 29.3312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6919 25.7878 29.2293 52.4578 63.7826 68.5348 77.8646 83.5249 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