Gaussian 09 GINC-KIMIK2064 CBGUSER 000093794 EM64L-G09RevD.01 29-Jun-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 368.1678999999998 0 1 AuxInfo=1/0/N:13,14,15,18,19,20,21,16,17,22,23,24,25,26,27,11,12,5,6,7,8,9,10,1,2,3,4/E:(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:45OOOOO1O1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4;;s13;s13;s1s14;s2s15;;s18;;s20;s5s11s18;s6s11s19;s7s12s20;s8s12s21;s1s3s9;s2s4s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4907.inp" -scrdir="/scratch/" chk=000093794.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 000093794 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 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 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 (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 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 18 19 19 19 20 20 20 20 21 21 21 16 26 17 27 11 26 12 27 22 23 24 25 26 27 22 23 24 25 14 15 28 29 16 30 31 17 32 33 34 35 36 37 19 22 38 39 23 40 41 21 24 42 43 25 44 45 1.4209 1.3675 1.4202 1.3676 1.4122 1.3628 1.4123 1.3628 1.2213 1.2213 1.2214 1.2213 1.224 1.2241 1.3586 1.3587 1.3587 1.3586 1.5276 1.5315 1.0966 1.0968 1.5222 1.0971 1.0973 1.5238 1.0973 1.0972 1.0963 1.0963 1.0966 1.0965 1.5302 1.5049 1.0939 1.0938 1.5049 1.0938 1.0939 1.5301 1.5049 1.0939 1.0939 1.5049 1.0939 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 11 12 3 3 22 4 4 24 14 14 14 15 15 28 13 13 13 16 16 30 13 13 13 17 17 32 1 1 1 14 14 34 2 2 2 15 15 36 19 19 19 22 22 38 18 18 18 23 23 40 21 21 21 24 24 42 20 20 20 25 25 44 5 5 11 6 6 11 7 7 12 8 8 12 1 1 3 2 2 4 1 2 3 4 11 11 11 12 12 12 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 26 27 26 27 22 23 23 24 25 25 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 22 38 39 38 39 39 23 40 41 40 41 41 24 42 43 42 43 43 25 44 45 44 45 45 11 18 18 11 19 19 12 20 20 12 21 21 3 9 9 4 10 10 115.982 116.02 111.4736 111.4761 121.6163 121.6177 116.6748 121.6139 121.6192 116.6753 111.2816 109.7183 109.556 109.3996 109.5927 107.2025 111.661 110.2739 110.2178 109.4206 109.2364 105.8594 112.212 110.1629 110.1023 109.1168 109.2436 105.7938 108.8561 109.4739 109.3994 109.9884 110.0051 109.1035 109.9589 109.3285 109.2604 109.7154 109.7074 108.8495 105.0711 111.3087 111.2686 109.7985 109.815 109.4952 105.0747 111.2704 111.3002 109.8185 109.792 109.5011 105.0745 111.3063 111.271 109.7913 109.816 109.4979 105.0737 111.2691 111.3065 109.8108 109.7969 109.4998 128.6169 124.8979 106.4825 128.6168 124.8971 106.4836 128.6166 124.9001 106.4806 128.6171 124.898 106.4821 108.3383 125.4762 126.1856 108.3703 125.4484 126.1813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 16 16 27 27 27 17 17 26 26 11 11 27 27 12 12 3 3 23 23 3 3 22 22 4 4 25 25 4 4 24 24 15 15 15 28 28 28 29 29 29 14 14 14 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 22 22 22 38 38 38 39 39 39 19 19 38 38 39 39 18 18 40 40 41 41 24 24 24 42 42 42 43 43 43 21 21 42 42 43 43 20 20 44 44 45 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 16 16 16 26 26 17 17 17 27 27 11 11 26 26 12 12 27 27 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 14 34 35 3 9 15 36 37 4 10 22 23 1 9 24 25 2 10 5 18 5 18 6 19 6 19 7 20 7 20 8 21 8 21 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 23 40 41 23 40 41 23 40 41 5 11 5 11 5 11 6 11 6 11 6 11 25 44 45 25 44 45 25 44 45 7 12 7 12 7 12 8 12 8 12 8 12 -179.996 59.7459 -59.7623 -179.9635 -0.0013 179.9961 -59.4917 59.5366 -179.9626 0.0068 89.9957 -93.5921 179.9664 0.0045 89.9975 -93.5998 179.9706 0.0014 0.8332 -178.574 -175.7479 4.845 -0.8556 178.5765 175.7254 -4.8425 0.8358 -178.583 -175.7363 4.8449 -0.8334 178.5744 175.7385 -4.8537 -178.2612 59.8616 -56.6574 -57.0448 -178.9219 64.5591 60.3888 -61.4884 -178.0074 -178.6515 -56.8634 59.4412 59.9459 -178.266 -61.9614 -57.3229 64.4651 -179.2302 179.3622 -60.698 59.5035 -58.27 61.6697 -178.1288 57.1927 177.1325 -62.666 -179.1822 60.5395 -58.993 58.4343 -61.844 178.6235 -56.7865 -177.0648 63.4027 0.0038 -118.7892 118.7807 -118.7831 122.4239 -0.0062 118.7896 -0.0035 -122.4335 177.9307 -2.6341 -62.273 117.1622 58.1731 -122.3917 -177.9133 2.6278 -58.1498 122.3912 62.3017 -117.1572 -0.0133 -118.7957 118.7721 -118.7924 122.4252 -0.0069 118.7768 -0.0056 -122.4377 177.9309 -2.6228 -62.2774 117.1689 58.1681 -122.3855 -177.9191 2.6451 -58.1617 122.4025 62.2864 -117.1494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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= 19701 NPrTT= 102096 LenC2= 11950 LenP2D= 37374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.29D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00398 0.00449 0.00473 0.00531 0.00533 0.00999 0.01133 0.01143 0.01157 0.01299 0.01300 0.01416 0.01424 0.01566 0.01870 0.02117 0.02121 0.02122 0.02151 0.02183 0.02184 0.03131 0.03647 0.03691 0.03721 0.04028 0.04105 0.04106 0.04124 0.04868 0.04881 0.04917 0.05216 0.05392 0.05393 0.05466 0.05513 0.05529 0.05692 0.05726 0.08141 0.08149 0.08168 0.08692 0.08696 0.08785 0.08803 0.08804 0.08838 0.09515 0.11038 0.11219 0.11344 0.11458 0.12048 0.12057 0.12064 0.13518 0.13562 0.19857 0.21561 0.21900 0.21950 0.21972 0.22083 0.22424 0.22678 0.22684 0.24799 0.24991 0.24996 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25013 0.25017 0.25054 0.25291 0.26642 0.28786 0.29350 0.29678 0.29768 0.30069 0.30509 0.30668 0.30671 0.31404 0.31760 0.33313 0.33983 0.33988 0.33999 0.34020 0.34049 0.34068 0.34080 0.34091 0.34097 0.34311 0.34362 0.34364 0.34370 0.34371 0.34372 0.34373 0.34516 0.35210 0.42249 0.42380 0.43650 0.45143 0.47297 0.49719 0.51452 0.51978 0.51987 0.52082 0.52392 0.93601 0.93720 0.94785 0.94806 0.94828 0.98991 RFO step: Lambda=-8.57986538D-06. 1 2 3 0.00188538 0.00000336 0.00000000 0.00000272 0.00000217 0.00000217 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 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 2.84390 2.57199 2.84403 2.57194 2.68319 2.73923 2.68323 2.73915 2.35197 2.35195 2.35197 2.35195 2.33908 2.33905 2.69130 2.69119 2.69128 2.69117 2.92339 2.92333 2.09625 2.09627 2.88378 2.08985 2.08987 2.88385 2.08987 2.08987 2.08834 2.08830 2.08828 2.08833 2.93489 2.89435 2.08428 2.08494 2.89443 2.08494 2.08425 2.93488 2.89436 2.08429 2.08493 2.89445 2.08496 2.08424 2.00869 2.00858 1.93038 1.93049 2.12402 2.12413 2.03485 2.12404 2.12410 2.03485 1.94544 1.91378 1.91374 1.91364 1.91390 1.86145 1.94406 1.91880 1.91875 1.90565 1.90563 1.86935 1.94418 1.91883 1.91875 1.90569 1.90541 1.86937 1.85335 1.88493 1.88494 1.96638 1.96642 1.90382 1.85335 1.88481 1.88494 1.96649 1.96631 1.90393 1.85879 1.97028 1.97146 1.89409 1.89632 1.87081 1.85884 1.97138 1.97034 1.89621 1.89408 1.87088 1.85880 1.97020 1.97153 1.89399 1.89639 1.87083 1.85882 1.97131 1.97042 1.89613 1.89419 1.87086 2.18916 2.25817 1.83584 2.18936 2.25803 1.83579 2.18918 2.25815 1.83585 2.18932 2.25806 1.83580 1.82536 2.26876 2.18907 1.82531 2.26878 2.18910 -3.13900 1.03094 -1.02572 -3.14076 0.00008 3.13980 -1.03008 1.02664 -3.14054 0.00094 1.57972 -1.58351 -3.14041 0.00188 1.58031 -1.58313 -3.14076 0.00094 -0.05962 3.08567 3.10256 -0.03533 0.05993 -3.08541 -3.10225 0.03559 -0.05960 3.08583 3.10278 -0.03498 0.06013 -3.08501 -3.10224 0.03580 -3.14092 1.02753 -1.02625 -1.01860 -3.13334 1.09607 1.01965 -1.09509 3.13432 -3.14134 -1.02645 1.02737 1.01945 3.13435 -1.09503 -1.01881 1.09608 -3.13329 -3.14059 -1.08060 1.08257 -1.01820 1.04180 -3.07822 1.02028 3.08028 -1.03974 -3.13934 1.08394 -1.07937 1.02130 -1.03860 3.08127 -1.01709 -3.07700 1.04287 0.00041 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0.00032 0.00017 0.00018 -0.00028 -0.00016 -0.00026 0.00097 0.00115 0.00120 -0.00107 -0.00111 -0.00088 0.00098 0.00125 0.00120 -0.00113 -0.00104 -0.00099 -0.00077 -0.00020 0.00008 -0.00042 0.00056 0.00075 -0.00079 0.00010 -0.00020 0.00064 -0.00047 0.00072 -0.00077 -0.00020 0.00009 -0.00044 0.00057 0.00074 -0.00077 0.00010 -0.00021 0.00062 -0.00046 0.00072 0.00011 -0.00078 0.00067 0.00007 -0.00075 0.00069 0.00012 -0.00078 0.00066 0.00010 -0.00076 0.00067 0.00078 -0.00084 0.00006 0.00083 -0.00085 0.00002 0.00004 0.00015 -0.00009 -0.00097 0.00004 0.00032 0.00020 0.00035 -0.00082 0.00007 -0.00229 0.00240 0.00019 -0.00077 -0.00222 0.00253 0.00025 -0.00059 0.00544 0.00348 0.00098 -0.00099 -0.00581 -0.00341 -0.00135 0.00106 0.00557 0.00349 0.00106 -0.00102 -0.00566 -0.00353 -0.00115 0.00099 0.00032 0.00027 0.00032 0.00054 0.00049 0.00053 0.00019 0.00014 0.00019 0.00016 0.00013 0.00002 -0.00002 -0.00004 -0.00015 0.00034 0.00032 0.00021 -0.00084 0.00058 -0.00229 -0.00052 0.00089 -0.00198 -0.00112 0.00029 -0.00258 -0.00068 -0.00219 0.00083 -0.00091 -0.00242 0.00059 -0.00035 -0.00186 0.00116 0.00011 -0.00022 -0.00109 0.00124 0.00091 0.00004 0.00034 0.00002 -0.00085 -0.00161 0.00047 -0.00253 -0.00046 -0.00157 0.00051 0.00190 -0.00064 0.00191 -0.00063 0.00285 0.00032 -0.00005 -0.00037 -0.00124 0.00109 0.00078 -0.00009 0.00019 -0.00012 -0.00099 -0.00161 0.00058 -0.00253 -0.00033 -0.00158 0.00061 0.00175 -0.00050 0.00176 -0.00049 0.00270 0.00045 2.84185 2.57241 2.84189 2.57242 2.68383 2.73743 2.68384 2.73739 2.35240 2.35240 2.35240 2.35240 2.33951 2.33951 2.68962 2.68956 2.68961 2.68954 2.92375 2.92377 2.09640 2.09640 2.88422 2.09008 2.09009 2.88423 2.09009 2.09010 2.08855 2.08853 2.08853 2.08855 2.93622 2.89505 2.08422 2.08493 2.89509 2.08494 2.08420 2.93622 2.89504 2.08423 2.08492 2.89511 2.08495 2.08419 2.01026 2.01024 1.93228 1.93229 2.12399 2.12406 2.03501 2.12403 2.12402 2.03503 1.94590 1.91369 1.91371 1.91362 1.91378 1.86122 1.94446 1.91899 1.91894 1.90538 1.90531 1.86913 1.94450 1.91900 1.91893 1.90541 1.90525 1.86910 1.85431 1.88608 1.88614 1.96532 1.96531 1.90294 1.85434 1.88605 1.88614 1.96536 1.96528 1.90294 1.85802 1.97007 1.97153 1.89366 1.89688 1.87156 1.85805 1.97148 1.97014 1.89684 1.89362 1.87159 1.85803 1.97000 1.97161 1.89356 1.89696 1.87157 1.85805 1.97141 1.97021 1.89675 1.89373 1.87158 2.18928 2.25740 1.83651 2.18943 2.25727 1.83648 2.18930 2.25737 1.83651 2.18942 2.25730 1.83647 1.82614 2.26792 2.18912 1.82614 2.26793 2.18912 -3.13896 1.03109 -1.02580 3.14145 0.00013 3.14012 -1.02988 1.02699 -3.14137 0.00101 1.57742 -1.58111 -3.14022 0.00111 1.57809 -1.58060 -3.14050 0.00035 -0.05417 3.08915 3.10354 -0.03632 0.05412 -3.08882 -3.10360 0.03665 -0.05403 3.08933 3.10384 -0.03600 0.05447 -3.08854 -3.10339 0.03678 -3.14059 1.02781 -1.02593 -1.01807 -3.13285 1.09660 1.01985 -1.09494 3.13451 -3.14118 -1.02632 1.02739 1.01943 3.13430 -1.09518 -1.01847 1.09639 -3.13309 -3.14143 -1.08002 1.08027 -1.01872 1.04269 -3.08020 1.01916 3.08057 -1.04232 -3.14002 1.08175 -1.07855 1.02039 -1.04103 3.08186 -1.01744 -3.07886 1.04403 0.00051 -2.07992 2.07621 -2.07518 2.12757 0.00051 2.08100 0.00057 -2.12648 -3.12020 0.01957 -0.99519 2.14458 1.03444 -2.10897 3.11977 -0.02040 -1.03493 2.10808 0.99469 -2.14548 0.00124 -2.07903 2.07711 -2.07429 2.12862 0.00158 2.08187 0.00161 -2.12544 -3.12080 0.01894 -0.99593 2.14380 1.03370 -2.10975 3.11917 -0.02094 -1.03568 2.10740 0.99394 -2.14616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000574 0.000141 0.008909 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.045984e-05 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 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 18 19 19 19 20 20 20 20 21 21 21 16 26 17 27 11 26 12 27 22 23 24 25 26 27 22 23 24 25 14 15 28 29 16 30 31 17 32 33 34 35 36 37 19 22 38 39 23 40 41 21 24 42 43 25 44 45 1.5049 1.361 1.505 1.361 1.4199 1.4495 1.4199 1.4495 1.2446 1.2446 1.2446 1.2446 1.2378 1.2378 1.4242 1.4241 1.4242 1.4241 1.547 1.547 1.1093 1.1093 1.526 1.1059 1.1059 1.5261 1.1059 1.1059 1.1051 1.1051 1.1051 1.1051 1.5531 1.5316 1.103 1.1033 1.5317 1.1033 1.1029 1.5531 1.5316 1.103 1.1033 1.5317 1.1033 1.1029 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 16 17 11 12 3 3 22 4 4 24 14 14 14 15 15 28 13 13 13 16 16 30 13 13 13 17 17 32 1 1 1 14 14 34 2 2 2 15 15 36 19 19 19 22 22 38 18 18 18 23 23 40 21 21 21 24 24 42 20 20 20 25 25 44 5 5 11 6 6 11 7 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108.5178 108.6554 107.1907 106.5024 112.948 112.8967 108.6403 108.5288 107.1925 125.4298 129.3839 105.1859 125.4409 129.3754 105.1832 125.4309 129.3823 105.1863 125.4388 129.3771 105.1837 104.5856 129.9902 125.4242 104.5826 129.9913 125.4261 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 26 26 26 16 16 27 27 27 17 17 26 26 11 11 27 27 12 12 3 3 23 23 3 3 22 22 4 4 25 25 4 4 24 24 15 15 15 28 28 28 29 29 29 14 14 14 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 22 22 22 38 38 38 39 39 39 19 19 38 38 39 39 18 18 40 40 41 41 24 24 24 42 42 42 43 43 43 21 21 42 42 43 43 20 20 44 44 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 16 16 16 26 26 17 17 17 27 27 11 11 26 26 12 12 27 27 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 14 34 35 3 9 15 36 37 4 10 22 23 1 9 24 25 2 10 5 18 5 18 6 19 6 19 7 20 7 20 8 21 8 21 16 30 31 16 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119.0804 -118.9107 121.9166 0.0957 119.2714 0.0987 -121.7222 -178.7166 1.0515 -56.918 122.8501 59.3171 -120.9149 178.6147 -1.1709 -59.4411 120.7733 56.7939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 368.1678999999998 AuxInfo=1/0/N:13,14,15,18,19,20,21,16,17,22,23,24,25,26,27,11,12,5,6,7,8,9,10,1,2,3,4/E:(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:45OOOOO1O1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4;;s13;s13;s1s14;s2s15;;s18;;s20;s5s11s18;s6s11s19;s7s12s20;s8s12s21;s1s3s9;s2s4s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.331178 0.000000 2.213584 9.524015 0.000000 9.527106 2.214066 11.708275 0.000000 4.423382 11.312768 2.872022 13.469543 0.000000 4.461606 11.405048 2.872043 13.571773 4.609434 0.000000 11.337945 4.423661 13.501845 2.872037 15.542277 14.946621 0.000000 11.377668 4.461959 13.533434 2.872001 14.865015 15.661813 4.609383 0.000000 2.304614 8.924237 2.307624 11.134893 3.619858 3.710859 12.812625 12.832622 0.000000 8.909799 2.304465 11.120953 2.307616 12.771769 12.856229 3.619892 3.710796 10.121990 0.000000 3.487124 10.813184 1.412219 13.012697 2.325695 2.325653 14.766322 14.789848 2.622803 12.304212 0.000000 10.812218 3.487553 13.009686 1.412282 14.726969 14.829414 2.325729 2.325557 12.313397 2.622810 14.288806 0.000000 3.757603 3.777889 5.966925 5.986686 7.780118 7.851729 7.805213 7.856159 5.149057 5.154383 7.164422 7.180196 0.000000 2.394522 4.937026 4.594780 7.135236 6.580716 6.626668 8.998866 9.055702 4.211743 6.583155 5.878377 8.418656 1.527626 0.000000 4.919512 2.411711 7.114830 4.613976 8.971782 9.051104 6.595916 6.642353 6.580366 4.217484 8.402082 5.895022 1.531475 2.525336 0.000000 1.420852 6.258438 3.529792 8.472390 5.434214 5.497448 10.243212 10.282851 2.714876 7.648994 4.655350 9.695781 2.523325 1.522151 3.882159 0.000000 6.248770 1.420211 8.461995 3.529803 10.218946 10.298729 5.434233 5.497479 7.658484 2.714938 9.691057 4.655422 2.536088 3.888120 1.523789 5.059268 0.000000 5.615278 12.844969 3.657761 15.050389 2.420685 3.593346 16.853280 16.656392 4.174136 14.201983 2.295873 16.290487 9.137366 7.958440 10.451136 6.629396 11.664697 0.000000 5.625245 12.871949 3.657727 15.080763 3.593459 2.420514 16.673375 16.896959 4.200517 14.227173 2.295845 16.321225 9.157599 7.971015 10.473738 6.646608 11.687886 1.530174 0.000000 12.846954 5.615560 15.054174 3.657719 16.817526 16.709540 2.420643 3.593260 14.214936 4.174201 16.298541 2.295783 9.151704 10.466628 7.972372 11.668788 6.629456 18.281023 18.248035 0.000000 12.858525 5.625562 15.063506 3.657718 16.612954 16.925493 3.593371 2.420550 14.220815 4.200507 16.305531 2.295751 9.166075 10.482813 7.985095 11.680264 6.646662 18.220926 18.316077 1.530059 0.000000 4.321447 11.522780 2.419082 13.714779 1.221344 3.486005 15.617742 15.292651 3.242586 12.967090 1.358645 14.976390 7.879209 6.647717 9.131964 5.401291 10.389128 1.504948 2.409119 17.018131 16.919754 0.000000 4.341088 11.568272 2.419135 13.765195 3.486106 1.221255 15.323157 15.686552 3.293697 13.008814 1.358686 15.026958 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4.340036 12.722723 12.768412 3.135128 3.164388 9.765808 0.000000 4.047443 4.075076 6.184585 6.211241 7.629047 8.217836 8.183379 7.720761 5.128196 5.158803 7.292229 7.319399 1.096641 2.160257 2.159568 2.743562 2.776350 9.096183 9.264798 9.274013 9.141289 7.842779 8.135697 8.132062 7.901801 5.023443 5.052667 0.000000 4.068382 4.073183 6.209745 6.211156 8.173516 7.737644 7.663901 8.225063 5.164648 5.135792 7.322120 7.314085 1.096799 2.158305 2.162154 2.767575 2.758796 9.277268 9.152266 9.116509 9.277316 8.129765 7.912764 7.869596 8.148871 5.052732 5.042836 1.765514 0.000000 2.630513 5.075626 4.673373 7.209859 6.997985 6.426255 8.874461 9.381171 4.616852 6.857867 6.001874 8.526543 2.167669 1.097117 2.773143 2.152010 4.183755 8.205157 8.048330 10.544577 10.689123 6.933117 6.649554 9.158320 9.408279 3.927926 6.358030 3.072078 2.507414 0.000000 2.619313 5.052167 4.660678 7.183070 6.384247 7.015099 9.300661 8.922831 4.611595 6.862154 5.990728 8.507324 2.167072 1.097268 2.747031 2.149767 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19.378706 2.154994 3.239484 18.119361 17.953398 5.301944 15.036740 10.197975 10.408389 9.015859 8.772629 11.532124 11.342848 7.905847 7.622689 12.952352 12.779833 1.775681 0.000000 6.460215 13.801023 4.373313 15.960688 4.418716 2.853910 17.530972 17.845178 5.305386 15.451689 3.090286 17.291106 10.176108 8.853131 11.391343 7.678808 12.688194 2.228391 1.103305 19.386924 19.481406 3.238984 2.154947 17.963402 18.121653 5.302946 15.041551 10.408525 10.202134 8.777567 9.017074 11.348351 11.534473 7.627387 7.903813 12.786227 12.951398 2.995550 2.413638 0.000000 6.173641 13.394112 4.412318 15.597805 4.407949 2.838284 17.096761 17.417293 4.472533 14.834658 3.103427 16.869352 9.639364 8.484994 10.991228 7.135591 12.158735 2.227369 1.102936 18.897235 18.993810 3.237179 2.153096 17.514852 17.676384 4.872945 14.558641 9.769182 9.549834 8.539105 8.784299 11.048433 11.238652 6.931780 7.234263 12.169567 12.341883 2.411099 2.995316 1.775713 0.000000 13.391107 6.171354 15.594361 4.411628 17.411901 17.096063 2.838742 4.406894 14.832821 4.469943 16.866234 3.102798 9.637044 10.988609 8.482258 12.156441 7.132925 18.990075 18.895433 1.102957 2.227280 17.672245 17.513022 2.153010 3.236411 14.556004 4.870806 9.767160 9.547871 11.045776 11.235443 8.536617 8.780878 12.165943 12.341542 6.927961 7.232600 19.232873 19.806173 19.664659 19.088075 0.000000 13.799600 6.459522 15.958817 4.374197 17.839839 17.533374 2.853667 4.419809 15.451349 5.304469 17.289554 3.091100 10.175361 11.390293 8.852026 12.687441 7.677773 19.478874 19.387073 1.103298 2.228484 18.118345 17.963889 2.155047 3.239917 15.040465 5.302432 10.407661 10.202083 11.347737 11.532368 8.776994 9.014980 12.784854 12.951842 7.625004 7.903904 19.806624 20.233490 20.095621 19.666744 1.775694 0.000000 13.797939 6.459742 15.956711 4.372866 17.514798 17.851977 4.418162 2.854060 15.448243 5.305760 17.286599 3.089933 10.174686 11.389110 8.851784 12.685829 7.678455 19.378361 19.479474 2.228345 1.103312 17.952852 18.122613 3.238544 2.154906 15.038015 5.302760 10.198621 10.409837 11.534237 11.343472 9.017931 8.773176 12.951962 12.781266 7.905967 7.625271 19.654753 20.084907 20.235969 19.809762 2.995813 2.413636 0.000000 13.392159 6.174241 15.594994 4.412766 17.081841 17.425041 4.408528 2.838232 14.832271 4.473853 16.865980 3.103802 9.639018 10.990130 8.484724 12.157472 7.136299 18.889827 18.992872 2.227418 1.102930 17.505487 17.678370 3.237643 2.153178 14.556218 4.873728 9.546994 9.771910 11.239825 11.044457 8.786578 8.535470 12.343897 12.165285 7.238221 6.929956 19.079320 19.657303 19.810674 19.237939 2.411092 2.995047 1.775705 0.000000 0.8166057 0.0309830 0.0303668 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 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 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= 19701 NPrTT= 102096 LenC2= 11812 LenP2D= 36874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.28D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1441.47407043732 -1439.20004457100 2.274025866318 -1441.05134650660 -1.851301935607 -1442.28910896850 -1.237762461896 -1442.31054056740 -0.021431598897 -1442.32121515689 -0.010674589491 -1442.32289658347 -0.001681426580 -1442.32319668888 -0.000300105411 -1442.32334661275 -0.000149923873 -1442.32335732303 -0.000010710277 -1442.32325452575 0.000102797281 -1442.32325592956 -0.000001403808 -1442.32325555437 0.000000375189 -1442.32325607268 -0.000000518314 -1442.32325609831 -0.000000025633 -1442.32325609883 -0.000000000516 -1442.32325609892 -0.000000000095 -1442.32325609897 -0.000000000050 -1442.32325610 18 1.438320532087e+03 -7.903201121722e+03 2.760398174110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. -8.49565409e-03 -7.79923492e-03 -1.17008796e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 8 8 8 7 7 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 -0.031685085 0.000688095 0.033760496 0.030473118 -0.000837915 0.035135232 -0.019274466 0.000889480 0.041145998 0.019397637 -0.001013589 0.041147043 0.023049371 -0.036292990 0.010846113 0.021351939 0.037440854 0.010871974 -0.022326769 0.036714901 0.010742859 -0.021936623 -0.036987039 0.011210362 -0.008411152 -0.000817371 -0.031063907 0.008299251 0.000475349 -0.031007337 0.040039289 0.000609564 0.016258496 -0.040075426 0.000275933 0.016490195 0.002636117 0.000253564 0.001623363 -0.005282800 -0.000368231 0.005440168 0.006220721 0.000247743 0.006710297 0.028890012 -0.000061664 -0.017762645 -0.030191022 0.000486224 -0.020910254 -0.011762280 0.005894518 -0.003166137 -0.011512820 -0.006530144 -0.003161681 0.011656917 -0.006061003 -0.003244278 0.011654118 0.006249578 -0.003148779 -0.031158212 -0.023326162 -0.016890101 -0.031779861 0.021978733 -0.016668345 0.031472229 0.022732331 -0.017170447 0.031244471 -0.022735022 -0.016738775 0.036962020 0.000099115 -0.013789426 -0.037417055 0.000554495 -0.013885063 -0.000198005 -0.005962677 -0.005627415 0.000138830 0.005732092 -0.005743634 -0.000000737 0.005964157 0.002692206 0.000070894 -0.005807621 0.003042989 -0.000366290 0.005897789 0.003084576 -0.000252739 -0.005983789 0.002905252 -0.000953024 0.003833892 -0.006573733 -0.000720487 -0.004221044 -0.006322552 0.000944939 0.004169203 -0.006336379 0.000833848 -0.004028047 -0.006613381 -0.000186181 -0.006586244 -0.002599714 -0.002730392 -0.006720658 0.000787627 -0.003022088 0.006600166 0.000799958 -0.000500241 0.006604637 -0.002576922 0.000299594 0.006565347 -0.002626127 0.002846711 0.006675363 0.000723947 0.002900740 -0.006640176 0.000811199 0.000360991 -0.006651736 -0.002603318 0.041147043 0.016505091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1442.36263494053 -1442.36484814778 -0.002213207245 -1442.36476316527 0.000084982508 -1442.36486798881 -0.000104823538 -1442.36486973481 -0.000001745995 -1442.36495587269 -0.000086137885 -1442.36495626123 -0.000000388543 -1442.36495638811 -0.000000126880 -1442.36495697230 -0.000000584188 -1442.36495701541 -0.000000043111 -1442.36495701652 -0.000000001107 -1442.36495701664 -0.000000000124 -1442.36495701677 -0.000000000129 -1442.36495702 13 1.436201982297e+03 -7.822098634882e+03 2.721752928267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 V V V V V V V V V V V V V V -18.871388 -18.871383 -18.840187 -18.840184 -18.795852 -18.795844 -18.778621 -18.778616 -18.778600 -18.778596 -14.117437 -14.117434 -10.095252 -10.095246 -10.041778 -10.041777 -10.041757 -10.041756 -9.982191 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0.103426 0.104431 0.114673 0.118001 0.123159 0.123240 0.129796 0.132857 0.137432 0.137948 0.137965 0.149737 0.150836 0.151886 0.166867 0.180671 0.189350 0.190537 0.190891 0.192159 0.204747 0.205057 0.208406 0.208798 0.216052 0.220470 0.226487 0.227451 0.227504 0.228251 0.230774 0.234169 0.241567 0.241579 0.246224 0.251769 0.260961 0.275424 0.280198 0.291625 0.294339 0.294743 0.305344 0.308862 0.311539 0.314440 0.323726 0.323760 0.326083 0.331608 0.332492 0.333300 0.343825 0.348170 0.364077 0.367131 0.372601 0.374096 0.377451 0.381548 0.398152 0.407864 0.419065 0.446488 0.448213 0.452929 0.455600 0.461595 0.464441 0.467956 0.470284 0.483856 0.491613 0.491848 0.512313 0.524599 0.531986 0.538542 0.560915 0.561082 0.563786 0.579470 0.582015 0.593041 0.604685 0.649454 0.658442 0.662998 0.663345 0.674130 0.674331 0.700778 0.704682 0.721735 0.731864 0.733420 0.741178 0.766268 0.770617 0.773402 0.773593 0.817207 0.820479 0.823632 0.829690 0.832746 0.848206 0.866903 0.868523 0.870500 0.872894 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|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 1.13239 0.85927 0.95590 0.88584 0.96887 1.27410 1.17851 0.14899 0.44919 0.37344 1.13239 0.85927 0.95591 0.88585 0.96886 1.27410 1.17850 0.14900 0.44919 0.37344 1.13263 0.85893 0.97519 0.93972 0.86382 1.34762 1.12929 0.13288 0.45148 0.33836 1.13263 0.85893 0.97518 0.93971 0.86381 1.34762 1.12931 0.13285 0.45149 0.33838 1.13255 0.85912 0.98173 0.84784 1.25867 1.08351 1.02785 0.38913 0.24137 0.35667 1.13255 0.85912 0.98173 0.84780 1.26023 1.08183 1.02796 0.39053 0.23984 0.35678 1.13255 0.85912 0.98173 0.84783 1.25938 1.08281 1.02783 0.38984 0.24071 0.35662 1.13255 0.85912 0.98173 0.84781 1.25945 1.08253 1.02805 0.38983 0.24050 0.35683 1.13256 0.85912 0.98053 0.85014 1.26950 1.05530 1.05022 0.41638 0.38911 0.22583 1.13256 0.85912 0.98052 0.85013 1.26956 1.05530 1.05017 0.41643 0.38911 0.22577 1.15942 0.83077 0.85061 0.68241 0.83730 1.01625 1.15074 0.13414 0.08629 0.38926 1.15942 0.83077 0.85061 0.68240 0.83737 1.01626 1.15066 0.13421 0.08628 0.38919 1.17428 0.81429 0.72103 0.62909 0.84855 0.92591 0.88339 0.06326 0.17654 0.13455 1.17426 0.81422 0.72475 0.62319 0.84534 0.94331 0.88602 0.04125 0.21366 0.11900 1.17426 0.81422 0.72475 0.62319 0.84534 0.94331 0.88601 0.04126 0.21364 0.11899 1.17447 0.81410 0.75018 0.64005 0.74635 0.98498 0.83639 0.04424 0.22504 0.09617 1.17447 0.81410 0.75018 0.64008 0.74621 0.98498 0.83649 0.04423 0.22505 0.09619 1.17422 0.81425 0.72585 0.65234 0.87883 0.86888 0.94645 0.13296 0.06363 0.24231 1.17422 0.81425 0.72585 0.65231 0.87940 0.86823 0.94653 0.13364 0.06288 0.24242 1.17422 0.81425 0.72585 0.65233 0.87915 0.86861 0.94641 0.13337 0.06331 0.24222 1.17422 0.81425 0.72585 0.65233 0.87909 0.86850 0.94655 0.13328 0.06320 0.24247 1.17460 0.81413 0.80069 0.22106 0.88876 0.84114 0.73748 0.10671 0.04827 0.15141 1.17459 0.81413 0.80069 0.22105 0.88810 0.84191 0.73741 0.10714 0.04798 0.15142 1.17460 0.81413 0.80069 0.22105 0.88837 0.84147 0.73755 0.10691 0.04811 0.15139 1.17459 0.81413 0.80069 0.22106 0.88844 0.84158 0.73740 0.10695 0.04814 0.15142 1.17455 0.81424 0.81282 0.13258 0.81915 0.78373 0.83917 0.03891 0.14413 0.08958 1.17455 0.81424 0.81282 0.13255 0.81914 0.78375 0.83921 0.03889 0.14413 0.08960 0.51264 0.28650 0.51264 0.28647 0.51085 0.26194 0.51085 0.26199 0.51086 0.26197 0.51083 0.26199 0.51239 0.24782 0.51237 0.24775 0.51239 0.24774 0.51237 0.24782 0.50589 0.22266 0.50611 0.22352 0.50611 0.22352 0.50590 0.22265 0.50589 0.22264 0.50611 0.22353 0.50611 0.22351 0.50590 0.22267 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 O O O O O O O O N N 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 -0.226517 -0.226521 -0.169902 -0.169913 -0.178441 -0.178376 -0.178429 -0.178393 -0.228688 -0.228688 -0.137188 -0.137172 -0.370892 -0.384996 -0.384983 -0.311970 -0.311980 -0.499732 -0.499736 -0.499725 -0.499745 0.215757 0.215574 0.215728 0.215594 0.351130 0.351128 0.200862 0.200889 0.227209 0.227156 0.227173 0.227174 0.239789 0.239875 0.239874 0.239802 0.271451 0.270372 0.270368 0.271446 0.271468 0.270360 0.270381 0.271430 0.00000 -1.67303733e-04 -2.02721869e-03 -1.03711452e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -0.0052 -2.6361 2.6361 -74.8724 -183.6439 -160.3065 0.2536 -0.0112 -0.0261 64.7352 -44.0363 -20.6989 0.2536 -0.0112 -0.0261 0.2633 -0.7522 22.6656 0.1888 -2.8392 -79.3369 0.2107 -0.3582 -9.1175 -0.4823 -22887.2962 -1474.2379 -503.5165 13.1844 1.1918 -26.9842 -0.1888 4.1974 0.1337 -8341.3389 -6607.1109 -270.9943 -1.3704 1.7606 -8.0587 0 -1442.364957 6.842E-9 3.192E-4 48.1290289,-32.739879,-15.3891499,0.1885527,-0.0083437,-0.0194417 C01 [X(C15H18N2O10)] -0.0001673 -0.0020272 -1.0371145 @ 0.000367158 -0.000009838 -0.000450298 -0.000416973 -0.000015029 -0.000464687 0.000324289 -0.000034989 -0.000524562 -0.000295733 0.000012379 -0.000507218 0.000175394 -0.000522845 0.000162607 0.000177282 0.000529239 0.000175932 -0.000170340 0.000522963 0.000166200 -0.000180168 -0.000532552 0.000168704 -0.000083204 -0.000034734 -0.000379815 0.000090253 -0.000000734 -0.000397697 -0.000866269 -0.000019602 0.000371537 0.000849651 0.000012586 0.000367835 -0.000003801 0.000000721 0.000047543 0.000063272 -0.000006866 -0.000139806 -0.000023346 0.000002092 -0.000127697 -0.000518783 -0.000012841 0.000610270 0.000512973 0.000002157 0.000636837 -0.000334474 -0.000382900 0.000036883 -0.000329759 0.000381704 0.000048075 0.000334055 0.000381921 0.000039267 0.000323874 -0.000384624 0.000045500 0.000369053 0.001008575 -0.000261066 0.000354520 -0.000999765 -0.000301071 -0.000375547 -0.000998453 -0.000272377 -0.000346885 0.000998048 -0.000285295 -0.000083175 0.000089758 0.000851761 0.000100312 0.000002057 0.000856072 -0.000006344 -0.000047476 -0.000061310 0.000006213 0.000045996 -0.000055085 -0.000035400 0.000072670 0.000035522 -0.000040715 -0.000063417 0.000041209 0.000038586 0.000063189 0.000040559 0.000027743 -0.000066373 0.000039160 0.000096980 0.000028601 -0.000103973 0.000109581 -0.000026710 -0.000119638 -0.000109298 0.000026058 -0.000126302 -0.000099878 -0.000023684 -0.000112979 0.000072443 -0.000000442 -0.000026118 -0.000035826 0.000009033 0.000015004 -0.000042575 -0.000007340 0.000012798 0.000072698 0.000004528 -0.000026828 -0.000072049 0.000002457 -0.000025354 0.000035897 -0.000008633 0.000014821 0.000041247 0.000007011 0.000012668 -0.000072935 -0.000003897 -0.000027588 368.1678999999998 AuxInfo=1/0/N:13,14,15,18,19,20,21,16,17,22,23,24,25,26,27,11,12,5,6,7,8,9,10,1,2,3,4/E:(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:45OOOOO1O1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4;;s13;s13;s1s14;s2s15;;s18;;s20;s5s11s18;s6s11s19;s7s12s20;s8s12s21;s1s3s9;s2s4s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000093794 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H18N2O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.1678999999998 0 1 AuxInfo=1/0/N:13,14,15,18,19,20,21,16,17,22,23,24,25,26,27,11,12,5,6,7,8,9,10,1,2,3,4/E:(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:45OOOOO1O1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4;;s13;s13;s1s14;s2s15;;s18;;s20;s5s11s18;s6s11s19;s7s12s20;s8s12s21;s1s3s9;s2s4s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9606.inp" -scrdir="/scratch/" chk=000093794-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093794 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 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 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 (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| 0.001011 0.000319 0.022583 0.008623 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.388421e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2221.7788052760 306 720 306 101 101 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 0 368.1678999999998 AuxInfo=1/0/N:13,14,15,18,19,20,21,16,17,22,23,24,25,26,27,11,12,5,6,7,8,9,10,1,2,3,4/E:(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:45OOOOO1O1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4;;s13;s13;s1s14;s2s15;;s18;;s20;s5s11s18;s6s11s19;s7s12s20;s8s12s21;s1s3s9;s2s4s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.400552 0.000000 2.224234 9.576303 0.000000 9.576222 2.224139 11.723153 0.000000 4.419527 11.381705 2.898976 13.514785 0.000000 4.423938 11.393183 2.899254 13.529428 4.716104 0.000000 11.388599 4.420225 13.523712 2.899033 15.605424 14.890459 0.000000 11.386375 4.423301 13.520742 2.899189 14.870173 15.614124 4.716085 0.000000 2.355816 9.116487 2.390233 11.339075 3.650498 3.653883 13.014422 13.007934 0.000000 9.116390 2.355792 11.339081 2.390208 13.006020 13.016014 3.650961 3.653840 10.480254 0.000000 3.500785 10.901061 1.419882 13.070721 2.373272 2.373331 14.832567 14.827448 2.685811 12.575455 0.000000 10.901057 3.500781 13.070799 1.419904 14.822666 14.837252 2.373277 2.373299 12.575546 2.685950 14.401304 0.000000 3.824416 3.824541 6.048442 6.048468 7.852811 7.859811 7.856793 7.856191 5.303293 5.303314 7.272438 7.272560 0.000000 2.423668 4.979691 4.624979 7.166968 6.593575 6.601419 9.032540 9.031398 4.305995 6.733390 5.924027 8.480451 1.546992 0.000000 4.979606 2.423761 7.166975 4.624996 9.027167 9.036519 6.596952 6.598291 6.733371 4.305950 8.480371 5.924115 1.546959 2.556905 0.000000 1.504925 6.311672 3.638521 8.529698 5.508881 5.513815 10.293252 10.290510 2.825227 7.822324 4.770221 9.791321 2.538443 1.526030 3.912759 0.000000 6.311667 1.504997 8.529790 3.638466 10.287643 10.295992 5.509991 5.512900 7.822408 2.825128 9.791319 4.770258 2.538553 3.912871 1.526069 5.076956 0.000000 5.703687 13.055154 3.717865 15.240356 2.512774 3.693028 17.060432 16.836596 4.318032 14.627068 2.348815 16.549226 9.358234 8.093156 10.637066 6.834293 11.887790 0.000000 5.704831 13.058498 3.717854 15.244668 3.693001 2.512718 16.848738 17.056999 4.319176 14.630104 2.348764 16.553580 9.360258 8.095301 10.639728 6.835699 11.890254 1.553075 0.000000 13.057125 5.703853 15.243023 3.717902 17.052221 16.850728 2.512762 3.693021 14.629587 4.318242 16.552146 2.348819 9.359413 10.638626 8.094109 11.889384 6.834588 18.702957 18.642789 0.000000 13.056780 5.704848 15.242411 3.717866 16.834777 17.065381 3.693007 2.512747 14.628151 4.319750 16.550938 2.348774 9.359655 10.638598 8.094739 11.888999 6.835785 18.636396 18.705407 1.553072 0.000000 4.384102 11.672693 2.483816 13.840011 1.244608 3.602408 15.760413 15.387427 3.339340 13.300535 1.424173 15.158126 8.039455 6.740678 9.266824 5.559971 10.545556 1.531625 2.471672 17.347010 17.236707 0.000000 4.386292 11.678360 2.483842 13.847268 3.602351 1.244598 15.400815 15.761444 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2.186987 1.105911 2.793514 2.158927 4.210716 8.114285 8.285187 10.797961 10.669271 6.670207 6.990222 9.463006 9.232031 3.920062 6.382461 2.540883 3.101780 1.779199 0.000000 5.096881 2.633498 7.203777 4.662171 9.328523 8.878169 6.358029 6.988331 6.993212 4.682056 8.549753 6.003426 2.187020 2.793673 1.105910 4.210897 2.159010 10.798730 10.672990 8.118030 8.287055 9.462217 9.236813 6.674568 6.990814 6.383805 3.921773 3.101740 2.541041 2.574563 3.128616 0.000000 5.097466 2.631198 7.204301 4.658206 8.866622 9.338056 6.983498 6.356072 6.991414 4.679846 8.549174 5.999687 2.186962 2.794022 1.105914 4.210691 2.158805 10.668289 10.799954 8.283023 8.115101 9.230546 9.466302 6.986578 6.671669 6.383228 3.918923 2.540347 3.101839 3.130179 2.574244 1.779214 0.000000 2.124578 6.579731 3.975798 8.788809 6.013785 5.264654 10.281253 10.682829 2.779269 7.913574 4.951079 9.998805 2.839363 2.202212 4.271442 1.105102 5.274249 6.979027 6.776899 11.982794 12.098386 5.868912 5.486575 10.630734 10.832294 2.676867 7.669367 3.171873 2.619651 2.533075 3.101243 4.461684 4.806670 0.000000 2.124566 6.579164 3.975175 8.786945 5.258395 6.015142 10.684485 10.276026 2.775229 7.913413 4.948900 9.997014 2.840286 2.202224 4.271658 1.105082 5.275033 6.772223 6.976701 12.097200 11.980568 5.481901 5.868078 10.832241 10.627271 2.674696 7.668565 2.620232 3.173991 3.101206 2.532335 4.807007 4.460799 1.800250 0.000000 6.580257 2.124522 8.788783 3.975997 10.681685 10.283561 5.260438 6.016758 7.915875 2.778083 9.999318 4.950672 2.841112 4.272421 2.202298 5.276017 1.105072 12.098629 11.984605 6.774697 6.979452 10.832154 10.632293 5.484093 5.870118 7.670501 2.676335 3.174931 2.621424 4.461527 4.807410 2.532066 3.101112 5.240506 5.542532 0.000000 6.578748 2.124638 8.787282 3.974711 10.273689 10.685619 6.012297 5.262705 7.911449 2.776133 9.996625 4.949250 2.838890 4.271034 2.202193 5.273429 1.105095 11.978509 12.096716 6.976616 6.774761 10.625664 10.832345 5.867015 5.484514 7.667681 2.675034 2.618945 3.171365 4.806507 4.461198 3.101289 2.533235 5.537912 5.238631 1.800310 0.000000 6.171591 13.388608 4.412001 15.590824 2.838621 4.407448 17.419187 17.080676 4.470354 14.829544 3.103194 16.862272 9.635859 8.481387 10.986789 7.133052 12.154538 1.102952 2.227337 18.988858 18.887745 2.153072 3.236880 17.673779 17.503202 4.871089 14.552856 9.543987 9.768867 8.782808 8.532626 11.236095 11.041268 7.235996 6.925571 12.343022 12.161112 0.000000 6.459017 13.796479 4.373742 15.954675 2.853842 4.419288 17.846679 17.517245 5.304140 15.447543 3.090708 17.285002 10.173546 8.850452 11.387850 7.677179 12.684945 1.103305 2.228443 19.477138 19.378706 2.154993 3.239485 18.119361 17.953398 5.301944 15.036740 10.197975 10.408389 9.015859 8.772629 11.532124 11.342848 7.905847 7.622689 12.952352 12.779832 1.775681 0.000000 6.460215 13.801022 4.373312 15.960687 4.418715 2.853909 17.530971 17.845178 5.305385 15.451688 3.090286 17.291105 10.176108 8.853131 11.391343 7.678807 12.688194 2.228391 1.103305 19.386923 19.481406 3.238984 2.154946 17.963402 18.121653 5.302945 15.041551 10.408525 10.202134 8.777567 9.017074 11.348350 11.534472 7.627386 7.903813 12.786226 12.951398 2.995550 2.413638 0.000000 6.173642 13.394113 4.412317 15.597806 4.407948 2.838284 17.096761 17.417294 4.472534 14.834658 3.103427 16.869352 9.639364 8.484995 10.991228 7.135591 12.158735 2.227369 1.102936 18.897236 18.993810 3.237179 2.153096 17.514853 17.676385 4.872945 14.558642 9.769182 9.549835 8.539105 8.784300 11.048434 11.238652 6.931781 7.234264 12.169567 12.341883 2.411098 2.995316 1.775713 0.000000 13.391107 6.171354 15.594361 4.411627 17.411901 17.096063 2.838742 4.406894 14.832821 4.469944 16.866234 3.102798 9.637044 10.988608 8.482257 12.156441 7.132925 18.990075 18.895433 1.102956 2.227279 17.672245 17.513021 2.153010 3.236411 14.556004 4.870805 9.767161 9.547871 11.045776 11.235442 8.536617 8.780878 12.165943 12.341542 6.927961 7.232600 19.232873 19.806173 19.664658 19.088075 0.000000 13.799599 6.459522 15.958817 4.374197 17.839839 17.533374 2.853668 4.419810 15.451349 5.304470 17.289554 3.091101 10.175361 11.390293 8.852026 12.687441 7.677774 19.478875 19.387072 1.103298 2.228484 18.118345 17.963889 2.155047 3.239918 15.040465 5.302432 10.407661 10.202083 11.347737 11.532368 8.776994 9.014981 12.784854 12.951842 7.625005 7.903904 19.806624 20.233490 20.095620 19.666745 1.775693 0.000000 13.797938 6.459742 15.956712 4.372866 17.514798 17.851977 4.418163 2.854060 15.448243 5.305761 17.286599 3.089933 10.174686 11.389110 8.851784 12.685830 7.678456 19.378361 19.479474 2.228345 1.103313 17.952853 18.122613 3.238544 2.154906 15.038015 5.302760 10.198621 10.409837 11.534237 11.343472 9.017932 8.773176 12.951963 12.781266 7.905967 7.625271 19.654753 20.084906 20.235969 19.809763 2.995813 2.413636 0.000000 13.392159 6.174241 15.594994 4.412766 17.081842 17.425041 4.408528 2.838233 14.832271 4.473853 16.865980 3.103802 9.639019 10.990129 8.484724 12.157473 7.136299 18.889828 18.992871 2.227418 1.102931 17.505487 17.678370 3.237643 2.153179 14.556218 4.873728 9.546994 9.771910 11.239825 11.044458 8.786578 8.535471 12.343897 12.165284 7.238221 6.929956 19.079320 19.657303 19.810673 19.237940 2.411092 2.995047 1.775706 0.000000 C15H18N2O10 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 0 368.1678999999998 AuxInfo=1/0/N:13,14,15,18,19,20,21,16,17,22,23,24,25,26,27,11,12,5,6,7,8,9,10,1,2,3,4/E:(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:45OOOOO1O1O1O1O1O1NNCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4;;s13;s13;s1s14;s2s15;;s18;;s20;s5s11s18;s6s11s19;s7s12s20;s8s12s21;s1s3s9;s2s4s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8166058 0.0309830 0.0303668 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= 19701 NPrTT= 102096 LenC2= 11812 LenP2D= 36874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.28D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1441.54286916526 -1439.03635213863 2.506517026625 -1440.84024694263 -1.803894803994 -1442.31468628447 -1.474439341846 -1442.34471441061 -0.030028126132 -1442.36104984619 -0.016335435585 -1442.36406796912 -0.003018122931 -1442.36469574464 -0.000627775515 -1442.36485468870 -0.000158944057 -1442.36486962524 -0.000014936543 -1442.36495593612 -0.000086310881 -1442.36495660907 -0.000000672949 -1442.36495634717 0.000000261901 -1442.36495701001 -0.000000662842 -1442.36495703836 -0.000000028353 -1442.36495703923 -0.000000000867 -1442.36495703931 -0.000000000080 -1442.36495703940 -0.000000000086 -1442.36495704 18 1.436201987746e+03 -7.822098689260e+03 2.721752939199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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. 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 490000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 3.58D+02 6.59D+00. AX will form 138 AO Fock derivatives at one time. 137 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.96D+02 3.47D+00. 137 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.33D+00 2.25D-01. 136 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 2.32D-03 4.51D-03. 99 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 3.71D-07 4.83D-05. 19 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 3.45D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 9.31D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 669 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.252 0.015 198.040 -0.003 0.036 145.375 369.587 0.065 418.022 -0.006 0.133 288.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4703.200S 2017-06-30T00:01:01.000+02:00 -18.87139 -18.87138 -18.84019 -18.84018 -18.79585 -18.79584 -18.77862 -18.77862 -18.77860 -18.77860 -14.11744 -14.11743 -10.09525 -10.09525 -10.04178 -10.04178 -10.04176 -10.04176 -9.98219 -9.98219 -9.94469 -9.94469 -9.94462 -9.94461 -9.92672 -9.92222 -9.92221 -1.08861 -1.08861 -1.03036 -1.03035 -0.98427 -0.98426 -0.98186 -0.98186 -0.97517 -0.97517 -0.86775 -0.86773 -0.76731 -0.74910 -0.74171 -0.72266 -0.67208 -0.66182 -0.66182 -0.62775 -0.59980 -0.59339 -0.59339 -0.56669 -0.55342 -0.52483 -0.51227 -0.49000 -0.48995 -0.47688 -0.46740 -0.46536 -0.46526 -0.44824 -0.44766 -0.44177 -0.42929 -0.42866 -0.42703 -0.41892 -0.41160 -0.40820 -0.40747 -0.40585 -0.39322 -0.39286 -0.38983 -0.38252 -0.37802 -0.37802 -0.37703 -0.37697 -0.36798 -0.36427 -0.34591 -0.34357 -0.33731 -0.32614 -0.32480 -0.32331 -0.32331 -0.31203 -0.30362 -0.30358 -0.28698 -0.28636 -0.27635 -0.27629 -0.26210 -0.26170 -0.25474 -0.25473 -0.23012 -0.23012 -0.08388 -0.08388 -0.05287 -0.05276 -0.04014 -0.03826 -0.03406 -0.03138 0.02307 0.03824 0.05574 0.05773 0.06917 0.07084 0.07798 0.07949 0.07949 0.08996 0.09396 0.10343 0.10443 0.11467 0.11800 0.12316 0.12324 0.12980 0.13286 0.13743 0.13795 0.13796 0.14974 0.15084 0.15189 0.16687 0.18067 0.18935 0.19054 0.19089 0.19216 0.20475 0.20506 0.20841 0.20880 0.21605 0.22047 0.22649 0.22745 0.22750 0.22825 0.23077 0.23417 0.24157 0.24158 0.24622 0.25177 0.26096 0.27542 0.28020 0.29163 0.29434 0.29474 0.30534 0.30886 0.31154 0.31444 0.32373 0.32376 0.32608 0.33161 0.33249 0.33330 0.34383 0.34817 0.36408 0.36713 0.37260 0.37410 0.37745 0.38155 0.39815 0.40786 0.41906 0.44649 0.44821 0.45293 0.45560 0.46159 0.46444 0.46796 0.47028 0.48386 0.49161 0.49185 0.51231 0.52460 0.53199 0.53854 0.56092 0.56108 0.56379 0.57947 0.58201 0.59304 0.60468 0.64945 0.65844 0.66300 0.66335 0.67413 0.67433 0.70078 0.70468 0.72174 0.73186 0.73342 0.74118 0.76627 0.77062 0.77340 0.77359 0.81721 0.82048 0.82363 0.82969 0.83275 0.84821 0.86690 0.86852 0.87050 0.87289 0.88006 0.88777 0.90419 0.90608 0.90938 0.91526 0.91638 0.92186 0.93631 0.94159 0.94841 0.96598 0.97283 0.97668 0.98290 0.98659 0.99484 1.00379 1.03288 1.03931 1.06740 1.09444 1.09584 1.10679 1.11883 1.12680 1.15139 1.15181 1.16987 1.19591 1.25914 1.25982 1.31299 1.35242 1.35538 1.38205 1.38214 1.44762 1.59389 1.59447 1.64108 1.64205 1.65799 1.65832 1.67687 1.67757 1.71512 1.72013 22.30397 22.31170 22.32971 22.33130 22.42103 22.42111 22.45291 22.50718 22.54547 22.54551 22.56752 22.62306 22.62310 22.62848 22.64353 31.40079 31.40150 41.46036 41.46198 41.47735 41.47775 41.49136 41.49217 41.51377 41.51424 41.51937 41.51952 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 O O O O O O O O N N 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 -0.226517 -0.226521 -0.169902 -0.169912 -0.178440 -0.178377 -0.178429 -0.178393 -0.228689 -0.228687 -0.137188 -0.137172 -0.370892 -0.384996 -0.384983 -0.311970 -0.311981 -0.499731 -0.499738 -0.499724 -0.499746 0.215756 0.215576 0.215726 0.215594 0.351130 0.351128 0.200862 0.200889 0.227209 0.227156 0.227173 0.227174 0.239789 0.239875 0.239874 0.239802 0.271451 0.270372 0.270368 0.271446 0.271468 0.270359 0.270381 0.271430 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 O O O O O O O O O O N N C C C C C C C C C C C C C C C -0.226517 -0.226521 -0.169902 -0.169912 -0.178440 -0.178377 -0.178429 -0.178393 -0.228689 -0.228687 -0.137188 -0.137172 0.030859 0.069369 0.069364 0.167694 0.167695 0.042091 0.042076 0.042104 0.042065 0.215756 0.215576 0.215726 0.215594 0.351130 0.351128 0.00000 5.55590088e-05 2.06941000e-03 1.03711101e+00 2.98251741e+02 1.52387595e-02 1.98040036e+02 -3.28337456e-03 3.57732237e-02 1.45374851e+02 -4.4933 -3.4793 -3.2341 -1.9144 -1.8033 -0.0300 -0.0016 4.0761 16.0380 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 -4.3486 4.0347 15.8605 17.2113 31.7768 45.5260 45.8630 53.0337 64.9948 69.3461 71.4891 81.8732 82.7657 98.2363 101.2356 106.6393 110.5787 116.7444 124.7884 157.5342 165.2103 177.5980 246.4339 283.6273 293.9158 293.9478 307.5127 333.8978 349.6409 380.9444 429.1200 449.2334 493.7500 534.1653 534.1689 549.1536 549.1701 549.5371 549.5578 587.7368 588.2340 631.5394 631.5832 662.3505 665.6736 673.9633 674.0231 723.4603 728.4373 747.1812 775.2731 818.8249 818.8509 842.6465 848.1482 855.0198 923.8521 929.3061 961.7405 997.0635 998.1583 1006.6270 1006.6279 1017.3013 1017.3136 1037.0004 1037.1531 1044.7250 1045.7996 1083.6121 1117.5214 1137.9840 1139.6820 1144.5771 1148.3160 1148.6123 1161.1028 1161.8765 1168.0556 1210.7387 1210.7430 1232.4899 1235.6433 1236.0369 1250.9614 1274.5825 1295.6535 1295.6739 1295.8169 1296.3463 1296.3502 1298.2008 1311.1054 1358.1540 1380.5322 1384.6661 1437.9253 1437.9275 1453.2795 1453.2944 1466.8087 1471.0823 1472.9623 1481.5249 1493.0711 1669.2744 1669.6556 1687.9667 1689.1218 1725.7629 1726.1863 2968.5185 3002.3674 3004.8703 3011.2814 3013.0256 3014.9842 3030.4859 3030.4868 3039.4369 3039.4403 3056.1012 3063.6847 3085.0007 3085.0009 3088.8215 3092.8784 3102.1228 3102.1246 6.0050 9.9655 7.9539 5.3381 6.1981 5.5075 5.4140 2.9532 5.8219 3.8717 2.1777 2.6170 2.5727 6.8861 5.6878 3.8863 10.7640 1.8652 10.0846 4.2251 2.6559 7.7281 7.4914 5.0915 15.0882 15.1158 10.4192 8.3075 8.4335 7.5862 4.3873 5.4517 5.1136 3.5589 3.5589 4.3606 4.4372 2.7784 2.7972 11.5156 11.7707 6.3238 6.3241 9.7644 9.2498 11.6598 11.7668 8.9548 8.6117 1.0645 1.1069 1.4891 1.4891 1.1988 12.3668 11.6690 8.8132 10.1396 1.2131 3.2177 3.1447 2.1804 2.1803 5.5875 5.5839 4.5643 4.6737 5.3437 4.6377 2.4572 3.6538 6.9853 1.5591 4.8125 1.2156 1.3377 7.0886 11.3522 1.2683 1.1084 1.1084 1.2907 2.8508 2.8555 1.2618 1.1486 1.1171 2.4681 2.4732 1.4814 1.4820 1.0802 1.2965 1.3632 1.5768 1.4703 1.0731 1.0731 1.0905 1.0904 1.0859 1.0825 1.0745 1.0896 1.0988 12.6610 12.6608 11.8567 11.9087 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