Gaussian 09 GINC-KIMIK2020 CBGUSER 000093886 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 305.1899095999998 0 1 AuxInfo=1/0/N:13,11,12,17,23,14,20,15,8,16,19,9,18,10,21,7,22,1,2,3,5,6,4/E:(2,3)(18,19,20)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:42FFFO1NNCCC3C3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5s9;s7;s7;s8;s9;s10;s14;s5;s6s15s16;s16;s19;s4s6s20;s1s2s3s19;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29236.inp" -scrdir="/scratch/" chk=000093886.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093886 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 19 19 19 16 14 14 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 18.9984033 18.9984033 18.9984033 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 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 1 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 19 19 20 20 23 23 23 22 22 22 21 8 10 17 18 21 23 8 9 11 12 13 24 10 14 15 25 26 27 28 29 30 31 32 33 16 34 18 35 18 19 36 37 38 20 22 21 39 40 41 42 1.3468 1.3469 1.347 1.2317 1.4739 1.3947 1.4466 1.4347 1.3935 1.4609 1.5749 1.5116 1.537 1.5333 1.5257 1.1 1.3929 1.3884 1.3892 1.0952 1.0963 1.0968 1.0962 1.0957 1.0958 1.095 1.0949 1.0946 1.4064 1.0714 1.4117 1.0852 1.4151 1.4759 1.0938 1.0951 1.0953 1.3387 1.5024 1.4816 1.0861 1.0944 1.0945 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 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 8 8 10 18 18 21 8 8 8 9 9 11 5 5 5 7 7 13 7 7 10 5 5 9 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 16 10 10 18 14 14 18 5 5 5 36 36 37 6 6 15 16 16 20 19 19 21 4 4 6 1 1 1 2 2 3 6 6 6 40 40 41 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 22 22 22 23 23 23 23 23 23 10 17 17 21 23 23 9 11 12 11 12 12 7 13 24 13 24 24 10 14 14 9 15 15 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 18 35 35 18 19 19 36 37 38 37 38 38 15 16 16 20 22 22 21 39 39 6 20 20 2 3 19 3 19 19 40 41 42 41 42 42 106.6449 122.6435 121.5436 122.03 119.3006 118.6693 100.1723 114.4108 110.5327 109.072 112.4701 109.9125 106.1705 111.4016 107.4233 114.7046 108.9457 107.9539 109.8797 128.6634 121.4401 112.2387 128.2293 119.5302 111.4733 111.7641 111.2335 108.0784 107.0841 106.9671 111.5788 110.7835 111.7159 107.828 107.193 107.537 110.8905 111.9148 110.9124 107.0009 107.138 108.7845 119.7326 110.7296 129.5267 120.3357 118.6388 121.0254 119.3572 121.179 119.4635 111.2043 111.1299 110.8514 106.7513 107.8836 108.8664 121.0923 119.3054 119.6022 119.3133 120.2822 120.4045 122.9277 120.7265 116.3459 125.1575 117.8824 116.9601 108.0543 108.0579 110.7735 108.0295 110.8505 110.9565 109.5027 109.4893 111.4229 110.7839 107.8177 107.8081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 17 17 17 8 8 17 17 8 8 8 10 10 10 21 21 23 23 18 18 23 23 18 18 18 21 21 21 9 9 9 11 11 11 12 12 12 8 8 11 11 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 11 11 11 5 5 5 7 7 7 24 24 24 7 7 14 14 7 7 10 10 5 5 9 9 9 9 34 34 10 10 35 35 14 14 19 19 14 14 18 18 16 16 22 22 16 16 16 20 20 20 19 19 39 39 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 20 20 20 20 8 8 8 8 8 8 10 10 10 10 17 17 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 7 13 24 7 13 24 9 15 9 15 36 37 38 36 37 38 15 16 15 16 4 20 4 20 40 41 42 40 41 42 5 13 24 5 13 24 5 13 24 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 5 15 5 15 16 34 16 34 18 35 18 35 18 19 18 19 6 16 6 16 6 15 6 15 20 22 20 22 21 39 21 39 1 2 3 1 2 3 4 6 4 6 -21.4632 -146.9864 94.9794 -168.6004 65.8764 -52.1578 13.2098 -167.2788 160.7889 -19.6997 -40.5492 -159.3239 79.4666 177.0424 58.2677 -62.9418 -179.8605 0.0583 0.2215 -179.8597 -179.9988 -0.0265 -0.0803 179.892 60.6299 -61.0159 179.8173 -119.2909 119.0633 -0.1035 20.9146 144.3922 -94.4994 -95.5725 27.9051 149.0135 139.7209 -96.8016 24.3069 -13.6542 167.8453 106.7633 -71.7372 -131.0304 50.4691 -67.2373 53.8345 173.3219 -178.4678 -57.3961 62.0914 57.7971 178.8689 -61.6437 -58.3087 61.8408 -178.2868 52.7297 172.8791 -67.2485 174.4592 -65.3914 54.4811 -66.6875 52.711 174.3988 172.6777 -67.9237 53.764 51.0268 170.4253 -67.8869 1.1264 -178.4325 179.7541 0.1952 178.544 -0.3595 0.1969 -178.7066 -179.9481 0.138 -0.4678 179.6182 -0.311 179.876 178.3594 -1.4536 -179.7312 0.3503 0.1807 -179.7379 -179.8786 0.0414 -0.0624 179.8576 179.8502 -0.2099 0.0375 179.9773 -0.0059 179.9743 -179.9457 0.0346 -0.0003 119.9451 -120.02 179.9388 -60.1158 59.9191 179.9747 0.0003 -0.0063 -179.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 13602 LenP2D= 43317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.45D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00282 0.00321 0.00378 0.00457 0.00510 0.00609 0.00904 0.01223 0.01373 0.01445 0.01524 0.01560 0.01585 0.01841 0.01906 0.02010 0.02040 0.02070 0.02105 0.02124 0.02341 0.03835 0.04181 0.04475 0.04799 0.05249 0.05397 0.05438 0.05440 0.05542 0.05619 0.05689 0.06383 0.07252 0.07410 0.07654 0.07823 0.08122 0.10274 0.10491 0.12197 0.14586 0.14802 0.15683 0.15821 0.15959 0.15980 0.15999 0.16000 0.16001 0.16004 0.16009 0.16017 0.16021 0.16029 0.16036 0.16082 0.16132 0.16245 0.16433 0.17705 0.20012 0.20238 0.22537 0.23115 0.23674 0.24001 0.24263 0.24655 0.24978 0.25261 0.25392 0.25977 0.27436 0.28415 0.29114 0.29223 0.29952 0.30140 0.32230 0.33049 0.33604 0.33728 0.34057 0.34092 0.34107 0.34139 0.34166 0.34175 0.34208 0.34233 0.34271 0.34285 0.34305 0.34327 0.34352 0.34407 0.34498 0.35448 0.35797 0.36799 0.36882 0.37150 0.37792 0.38585 0.41014 0.41940 0.42268 0.43151 0.44008 0.45463 0.47320 0.48535 0.50440 0.51899 0.54001 0.57716 0.60577 0.88275 RFO step: Lambda=-3.12909076D-07. 1 2 3 0.00117305 0.00000198 0.00000000 0.00000226 0.00000130 0.00000130 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 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 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 2.69459 2.66240 2.69502 2.40698 2.83848 2.63157 2.76106 2.66010 2.71217 2.78972 2.98834 2.89769 2.94115 2.91878 2.89947 2.11065 2.70844 2.61588 2.66007 2.08873 2.08752 2.08743 2.08781 2.09093 2.08831 2.08805 2.08482 2.08790 2.71366 2.06628 2.69147 2.06107 2.73268 2.73133 2.08208 2.08663 2.10240 2.61195 2.85066 2.75010 2.06184 2.08783 2.08759 2.07949 1.90356 2.12832 2.14296 2.15738 2.09658 2.02922 1.76082 1.95696 1.94001 1.89231 1.98799 1.92122 1.80190 1.97962 1.88378 2.03013 1.86920 1.89132 1.90505 2.28009 2.09602 1.91963 2.24512 2.11844 1.94307 1.94191 1.91408 1.89594 1.88444 1.88249 1.94405 1.93295 1.93601 1.89148 1.88313 1.87380 1.94674 1.94752 1.91654 1.89219 1.86682 1.89140 2.10400 2.09532 2.08386 2.07185 2.10781 2.10342 2.07418 2.15926 2.04975 1.91963 1.91962 1.96599 1.87402 1.89237 1.88960 2.09388 2.08742 2.10184 2.12679 2.09314 2.06325 2.12995 2.13227 2.02096 2.10991 2.15822 2.01506 1.84692 1.83887 1.97070 1.84746 1.97889 1.96917 1.93340 1.93269 1.86659 1.91000 1.90933 1.91126 -0.45884 -2.67102 1.51650 -3.12831 0.94269 -1.15297 0.26256 -2.87875 2.92726 -0.21404 -0.76672 -2.82723 1.34639 2.91151 0.85101 -1.25856 3.13151 -0.00005 -0.01101 3.14061 -3.14036 0.00187 0.00213 -3.13883 1.07057 -1.05193 -3.13324 -2.07188 2.08880 0.00749 0.45577 2.63551 -1.53016 -1.55463 0.62511 2.74263 2.56976 -1.53369 0.58383 -0.32630 2.88509 1.73188 -1.33990 -2.40601 0.80539 -1.18533 0.93225 3.01347 -3.11405 -0.99647 1.08475 0.98395 3.10153 -1.10043 -1.01945 1.08697 -3.11736 0.95528 3.06170 -1.14263 3.08469 -1.09207 0.98678 -1.18062 0.93864 3.03619 3.01649 -1.14743 0.95012 0.91075 3.03001 -1.15562 0.05807 -3.08378 3.13846 -0.00340 3.06877 -0.07580 0.00340 -3.14116 -3.13493 0.02215 0.00698 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0.00000 -0.00008 0.00007 0.00001 0.00009 -0.00010 -0.00021 0.00015 0.00007 -0.00009 0.00001 0.00008 0.00030 -0.00034 0.00004 0.00003 0.00012 -0.00003 0.00000 -0.00007 -0.00005 0.00007 0.00000 -0.00007 0.00003 0.00033 -0.00035 -0.00009 0.00018 -0.00010 0.00010 -0.00007 -0.00003 0.00048 -0.00009 -0.00033 -0.00003 -0.00017 0.00018 0.00003 0.00002 0.00010 -0.00005 0.00000 -0.00010 -0.00015 -0.00003 -0.00002 0.00111 0.00123 0.00124 0.00021 0.00004 -0.00133 -0.00150 -0.00473 -0.00482 -0.00483 -0.00318 -0.00327 -0.00327 -0.00051 -0.00030 -0.00038 -0.00017 0.00007 -0.00008 -0.00006 -0.00021 -0.00016 -0.00014 -0.00009 -0.00004 -0.00002 0.00003 0.00002 -0.00020 -0.00003 0.00027 0.00004 0.00021 0.00019 -0.00003 0.00014 0.00014 -0.00014 -0.00023 -0.00051 -0.00013 -0.00041 0.00072 0.00062 0.00070 0.00092 0.00082 0.00090 0.00085 0.00075 0.00083 -0.00033 -0.00032 -0.00034 -0.00015 -0.00014 -0.00016 -0.00017 -0.00016 -0.00018 -0.00060 -0.00064 -0.00076 -0.00055 -0.00060 -0.00072 -0.00070 -0.00074 -0.00087 -0.00026 -0.00010 -0.00001 0.00015 0.00019 -0.00023 -0.00012 -0.00054 0.00014 0.00022 -0.00005 0.00003 0.00000 -0.00043 0.00041 -0.00002 0.00013 -0.00008 0.00005 -0.00016 -0.00010 0.00011 0.00030 0.00050 0.00051 0.00088 0.00009 0.00046 -0.00049 -0.00071 -0.00086 -0.00108 0.00072 0.00098 0.00095 0.00108 0.00134 0.00131 0.00033 0.00048 0.00053 0.00068 2.69459 2.66208 2.69484 2.40690 2.83852 2.63195 2.76109 2.66012 2.71201 2.78967 2.98802 2.89780 2.94128 2.91855 2.89942 2.11072 2.70840 2.61603 2.66008 2.08876 2.08750 2.08743 2.08785 2.09094 2.08833 2.08805 2.08486 2.08790 2.71356 2.06617 2.69144 2.06109 2.73238 2.73138 2.08215 2.08658 2.10245 2.61186 2.85086 2.75030 2.06186 2.08783 2.08762 2.07947 1.90342 2.12765 2.14311 2.15744 2.09633 2.02941 1.76083 1.95667 1.94021 1.89220 1.98805 1.92133 1.80204 1.97939 1.88375 2.03006 1.86928 1.89144 1.90511 2.28011 2.09597 1.91954 2.24508 2.11857 1.94303 1.94179 1.91411 1.89596 1.88446 1.88259 1.94415 1.93307 1.93606 1.89137 1.88306 1.87370 1.94674 1.94744 1.91662 1.89220 1.86692 1.89131 2.10378 2.09547 2.08393 2.07176 2.10782 2.10350 2.07448 2.15892 2.04979 1.91965 1.91974 1.96596 1.87401 1.89230 1.88955 2.09395 2.08742 2.10177 2.12682 2.09347 2.06289 2.12987 2.13245 2.02087 2.11000 2.15815 2.01503 1.84740 1.83878 1.97036 1.84743 1.97872 1.96934 1.93343 1.93271 1.86669 1.90995 1.90933 1.91116 -0.45899 -2.67105 1.51648 -3.12720 0.94392 -1.15173 0.26276 -2.87871 2.92593 -0.21554 -0.77146 -2.83205 1.34156 2.90834 0.84774 -1.26183 3.13100 -0.00035 -0.01139 3.14044 -3.14029 0.00179 0.00207 -3.13904 1.07041 -1.05207 -3.13333 -2.07192 2.08878 0.00753 0.45579 2.63531 -1.53019 -1.55436 0.62515 2.74284 2.56995 -1.53372 0.58397 -0.32616 2.88496 1.73165 -1.34041 -2.40615 0.80497 -1.18461 0.93287 3.01417 -3.11313 -0.99565 1.08565 0.98480 3.10228 -1.09961 -1.01978 1.08664 -3.11770 0.95513 3.06156 -1.14279 3.08453 -1.09224 0.98660 -1.18122 0.93800 3.03543 3.01594 -1.14803 0.94940 0.91005 3.02927 -1.15649 0.05782 -3.08388 3.13845 -0.00326 3.06895 -0.07602 0.00328 3.14149 -3.13479 0.02238 0.00694 -3.11909 -0.00701 3.13536 3.13795 -0.00286 3.14119 -0.01072 -0.01593 3.11535 -3.14109 0.01079 -0.00023 -3.13154 3.14004 -0.00087 -0.00078 3.14149 0.00238 -3.13974 -3.13988 0.00118 1.03849 3.13918 -1.04404 -2.10244 -0.00175 2.09821 3.13931 -0.00279 -0.00179 3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000026 0.008671 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.479485e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 19 19 20 20 23 23 23 22 22 22 21 8 10 17 18 21 23 8 9 11 12 13 24 10 14 15 25 26 27 28 29 30 31 32 33 16 34 18 35 18 19 36 37 38 20 22 21 39 40 41 42 1.4259 1.4089 1.4261 1.2737 1.5021 1.3926 1.4611 1.4077 1.4352 1.4763 1.5814 1.5334 1.5564 1.5446 1.5343 1.1169 1.4332 1.3843 1.4076 1.1053 1.1047 1.1046 1.1048 1.1065 1.1051 1.1049 1.1032 1.1049 1.436 1.0934 1.4243 1.0907 1.4461 1.4454 1.1018 1.1042 1.1125 1.3822 1.5085 1.4553 1.0911 1.1048 1.1047 1.1004 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 10 18 18 21 8 8 8 9 9 11 5 5 5 7 7 13 7 7 10 5 5 9 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 16 10 10 18 14 14 18 5 5 5 36 36 37 6 6 15 16 16 20 19 19 21 4 4 6 1 1 1 2 2 3 6 6 6 40 40 41 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 22 22 22 22 22 22 23 23 23 23 23 23 10 17 17 21 23 23 9 11 12 11 12 12 7 13 24 13 24 24 10 14 14 9 15 15 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 18 35 35 18 19 19 36 37 38 37 38 38 15 16 16 20 22 22 21 39 39 6 20 20 2 3 19 3 19 19 40 41 42 41 42 42 109.0662 121.9437 122.7824 123.609 120.125 116.266 100.8877 112.1257 111.1544 108.4212 113.9037 110.078 103.2413 113.4239 107.9326 116.3176 107.0975 108.3647 109.1516 130.6397 120.093 109.9865 128.6357 121.3778 111.3297 111.2631 109.6686 108.6296 107.9703 107.8585 111.3858 110.75 110.9254 108.374 107.8953 107.3607 111.54 111.5847 109.8097 108.4146 106.9611 108.3695 120.55 120.0531 119.3967 118.708 120.7687 120.5173 118.8415 123.7162 117.4422 109.9865 109.9861 112.6429 107.3732 108.425 108.266 119.9706 119.6004 120.4265 121.8564 119.9283 118.2153 122.0373 122.1701 115.7925 120.8887 123.6569 115.4544 105.8209 105.3595 112.9126 105.8518 113.3822 112.8248 110.7758 110.7349 106.9477 109.4347 109.3967 109.507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 17 17 17 8 8 17 17 8 8 8 10 10 10 21 21 23 23 18 18 23 23 18 18 18 21 21 21 9 9 9 11 11 11 12 12 12 8 8 11 11 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 11 11 11 5 5 5 7 7 7 24 24 24 7 7 14 14 7 7 10 10 5 5 9 9 9 9 34 34 10 10 35 35 14 14 19 19 14 14 18 18 16 16 22 22 16 16 16 20 20 20 19 19 39 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 20 20 20 8 8 8 8 8 8 10 10 10 10 17 17 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 7 13 24 7 13 24 9 15 9 15 36 37 38 36 37 38 15 16 15 16 4 20 4 20 40 41 42 40 41 42 5 13 24 5 13 24 5 13 24 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 5 15 5 15 16 34 16 34 18 35 18 35 18 19 18 19 6 16 6 16 6 15 6 15 20 22 20 22 21 39 21 39 1 2 3 1 2 3 4 6 4 -26.2897 -153.0383 86.8891 -179.2391 54.0123 -66.0603 15.0434 -164.94 167.7198 -12.2636 -43.9301 -161.9884 77.1424 166.8173 48.759 -72.1102 179.4224 -0.003 -0.6308 179.9438 -179.9293 0.107 0.122 -179.8417 61.3392 -60.2712 -179.5212 -118.7102 119.6794 0.4294 26.1137 151.0035 -87.6717 -89.0736 35.8162 157.141 147.2365 -87.8737 33.4511 -18.6959 165.3037 99.2296 -76.7708 -137.8545 46.1452 -67.9145 53.4139 172.6593 -178.4221 -57.0937 62.1517 56.376 177.7044 -63.0503 -58.4104 62.2785 -178.6118 54.7336 175.4225 -65.4679 176.7399 -62.5712 56.5385 -67.6447 53.78 173.9611 172.8322 -65.7431 54.438 52.1821 173.6067 -66.2122 3.3274 -176.6878 179.8202 -0.195 175.8274 -4.3429 0.1949 180.0247 -179.6182 1.2693 0.4001 -178.7124 -0.4014 179.6677 179.7677 -0.1631 179.9699 -0.6095 -0.9152 178.5053 -179.9654 0.6119 -0.0302 -179.4529 179.8818 -0.1004 -0.0499 179.9678 0.1647 -179.8531 -179.8528 0.1295 59.4597 179.8056 -59.8734 -120.5231 -0.1773 120.1437 179.8504 -0.187 -0.133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.1899095999998 AuxInfo=1/0/N:13,11,12,17,23,14,20,15,8,16,19,9,18,10,21,7,22,1,2,3,5,6,4/E:(2,3)(18,19,20)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:42FFFO1NNCCC3C3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5s9;s7;s7;s8;s9;s10;s14;s5;s6s15s16;s16;s19;s4s6s20;s1s2s3s19;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.180008 0.000000 2.180079 2.179803 0.000000 5.887892 5.087684 5.087429 0.000000 5.997334 7.399294 7.401836 7.305102 0.000000 4.986941 4.986461 4.987481 2.331450 4.980198 0.000000 4.477067 6.267501 6.281280 7.821420 2.438410 5.720190 0.000000 5.874493 7.579193 7.489659 8.297159 1.473939 6.030206 1.574922 0.000000 3.695346 5.252979 5.255402 6.311056 2.314283 4.223531 1.511573 2.367722 0.000000 4.828389 6.102167 6.103722 6.036589 1.394701 3.747096 2.378445 2.301165 1.392917 0.000000 4.719476 6.292180 6.772198 8.414426 3.348888 6.412688 1.536951 2.615976 2.483006 3.333285 0.000000 4.412306 6.481950 6.128535 8.515986 3.678876 6.571190 1.533348 2.554516 2.531347 3.573778 2.513698 0.000000 7.068380 8.740337 8.840743 9.611991 2.478162 7.323227 2.610839 1.525663 3.692667 3.590578 2.925907 3.466831 0.000000 2.403513 3.904946 3.908995 5.502697 3.622689 3.743436 2.614322 3.731507 1.388382 2.425962 3.255670 3.165245 5.034894 0.000000 5.003240 5.862877 5.865997 4.808208 2.504631 2.478619 3.692386 3.654562 2.403699 1.389243 4.534975 4.780964 4.895940 2.801948 0.000000 2.724351 3.498820 3.500692 4.096348 4.196985 2.459383 3.866323 4.708493 2.417068 2.812620 4.496803 4.496864 6.057210 1.406362 2.443206 0.000000 7.266412 8.569521 8.467800 7.700011 1.446619 5.395742 3.825668 2.562321 3.655078 2.479699 4.735185 4.915051 3.160501 4.870628 3.040511 5.196653 0.000000 4.139271 4.677915 4.679790 3.625465 3.761379 1.434749 4.286678 4.677384 2.788839 2.429849 5.024680 5.167269 5.999134 2.435514 1.411749 1.415104 4.437010 0.000000 2.346557 2.347756 2.349266 3.556991 5.672192 2.843518 5.123240 6.117018 3.777120 4.288436 5.608277 5.531328 7.456092 2.511045 3.790692 1.475905 6.651589 2.497081 0.000000 3.590156 2.922540 2.922987 2.327864 6.461311 2.451345 6.280880 7.114327 4.847081 5.070961 6.790542 6.772201 8.465221 3.714215 4.239643 2.430020 7.249543 2.828094 1.338687 0.000000 4.823525 4.322046 4.322504 1.231686 6.218335 1.393529 6.602475 7.136821 5.094252 4.903831 7.208046 7.295205 8.465965 4.273169 3.760365 2.866953 6.742995 2.474107 2.478592 1.481583 0.000000 1.346783 1.346927 1.346954 4.793518 6.529414 4.345915 5.421563 6.674246 4.351454 5.219634 5.737163 5.523702 7.950634 2.963099 5.026177 2.582981 7.668315 3.870475 1.502400 2.466794 3.857972 0.000000 6.414740 6.409272 6.409363 2.817095 5.241735 1.460936 6.520067 6.504778 5.107741 4.268697 7.250707 7.491003 7.691626 4.934396 2.879511 3.790679 5.273393 2.498888 4.304385 3.797882 2.455541 5.806761 0.000000 6.192078 8.021776 7.633902 8.588194 2.086511 6.356018 2.194402 1.100029 2.893905 2.825425 3.482635 2.553742 2.138310 4.145184 4.058270 5.083853 2.773427 5.047950 6.450845 7.429845 7.447351 6.987432 6.801971 0.000000 5.573576 7.219143 7.662930 9.504013 3.958805 7.480037 2.189501 2.943788 3.450200 4.225159 1.095155 2.757373 2.761186 4.273215 5.503914 5.559919 5.232894 6.081453 6.652111 7.859775 8.294883 6.681879 8.275288 3.707876 0.000000 5.192631 6.478630 7.187191 8.205712 3.164620 6.177354 2.194008 2.846150 2.729617 3.210152 1.096318 3.482797 2.980934 3.549506 4.283117 4.563035 4.459835 4.869802 5.723842 6.784839 7.045196 6.040102 6.885727 3.885753 1.773819 0.000000 3.977859 5.492549 6.120492 8.223001 4.196574 6.421365 2.187712 3.563229 2.759418 3.862950 1.096756 2.785215 4.012329 3.044292 4.894165 4.292656 5.626996 5.082792 5.170406 6.406442 7.022918 5.063476 7.425939 4.334022 1.762939 1.762543 0.000000 4.590663 6.684084 5.988700 8.296153 3.765079 6.384993 2.188422 2.798096 2.754461 3.605569 3.480106 1.096201 3.928942 3.315519 4.681055 4.471716 4.818133 5.050368 5.487515 6.650663 7.109664 5.571666 7.259221 2.398551 3.795248 4.345306 3.769242 0.000000 5.375851 7.452809 7.136527 9.591388 4.180490 7.601446 2.178057 2.814581 3.476974 4.379825 2.808140 1.095668 3.271254 4.223782 5.674332 5.569407 5.313090 6.185965 6.612409 7.861101 8.369732 6.547429 8.456356 2.730110 2.606437 3.805392 3.207902 1.771324 0.000000 3.668176 5.783482 5.468011 8.433505 4.507837 6.682394 2.189843 3.524118 2.867152 4.140709 2.734598 1.095825 4.404619 3.028954 5.209174 4.387143 5.823398 5.320866 5.180255 6.486169 7.216920 4.897105 7.762724 3.623319 3.037025 3.764168 2.554990 1.764269 1.767736 0.000000 7.993179 9.654531 9.659755 10.104123 2.800124 7.780295 3.553136 2.172150 4.481241 4.113171 4.011234 4.312642 1.095044 5.860989 5.304104 6.771921 2.953664 6.535807 8.212299 9.142288 9.004823 8.813450 7.971252 2.425088 3.834990 3.984928 5.098631 4.581130 4.067445 5.324256 0.000000 7.185773 8.674043 9.038836 9.579141 2.708799 7.316964 2.950888 2.184815 3.884118 3.732164 2.771711 4.072554 1.094914 5.168624 4.948474 6.127694 3.423166 6.034843 7.506828 8.480886 8.454557 8.026398 7.657228 3.064579 2.636222 2.461009 3.847538 4.688187 3.961475 4.863396 1.760423 0.000000 7.215660 9.014155 9.072741 10.355560 3.427061 8.110830 2.826936 2.172078 4.183723 4.382276 2.970430 3.260957 1.094585 5.426684 5.746111 6.598425 4.186019 6.733472 7.922605 9.027327 9.174806 8.231589 8.596361 2.534175 2.443816 3.304535 3.972357 3.834146 2.738031 4.144780 1.761715 1.780111 0.000000 1.766359 3.647671 3.666084 6.237076 4.342117 4.692251 2.717813 4.118637 2.031868 3.319378 3.127487 2.873024 5.305765 1.071385 3.860844 2.245803 5.677905 3.461398 2.885626 4.208731 5.031627 2.764432 5.952535 4.500723 4.033684 3.658984 2.629563 3.179557 3.886282 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0.5435 8.4226 -143.0736 -128.7127 -136.8003 -8.3262 2.0518 -1.0999 -6.8781 7.4828 -0.6048 -8.3262 2.0518 -1.0999 101.4459 -31.8390 1.0042 33.1154 42.8682 9.5451 -17.8367 1.6536 -0.0410 -2.9399 -6760.3818 -2878.0089 -412.1954 -378.8456 27.3132 -85.1781 6.5819 3.9595 4.8740 -1713.5626 -1184.0869 -581.9030 -16.0132 4.6703 -9.5154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.1899095999998 AuxInfo=1/0/N:13,11,12,17,23,14,20,15,8,16,19,9,18,10,21,7,22,1,2,3,5,6,4/E:(2,3)(18,19,20)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:42FFFO1NNCCC3C3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5s9;s7;s7;s8;s9;s10;s14;s5;s6s15s16;s16;s19;s4s6s20;s1s2s3s19;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261323 0.000000 2.268127 2.261968 0.000000 5.821529 4.937122 5.814930 0.000000 6.562860 7.890861 6.562948 7.326258 0.000000 5.054188 5.027831 5.051604 2.357787 4.969086 0.000000 5.244831 6.922878 5.286197 7.938323 2.417649 5.754953 0.000000 6.638628 8.142790 6.514321 8.380631 1.502062 6.062107 1.581360 0.000000 4.348526 5.776981 4.351488 6.407054 2.314696 4.245758 1.533389 2.401669 0.000000 5.369453 6.557451 5.369009 6.062018 1.392567 3.725951 2.418156 2.358389 1.433245 0.000000 5.284125 7.275460 5.922147 8.501173 3.233661 6.394872 1.556392 2.603274 2.506380 3.298784 0.000000 5.410599 7.001479 5.051107 8.732755 3.730859 6.694375 1.544554 2.578615 2.579977 3.684571 2.541365 0.000000 7.823653 9.499215 7.885973 9.747120 2.538252 7.407454 2.646941 1.534334 3.780251 3.688725 2.977301 3.430188 0.000000 3.064294 4.395026 3.071286 5.625487 3.613738 3.767172 2.651867 3.760763 1.384266 2.441301 3.337658 3.226547 5.126238 0.000000 5.412345 6.213410 5.408964 4.809562 2.523597 2.452172 3.760734 3.724051 2.477219 1.407650 4.524166 4.934421 5.006667 2.860263 0.000000 3.062192 3.776006 3.064029 4.190444 4.210674 2.466489 3.929819 4.766452 2.449304 2.832817 4.566088 4.610807 6.177211 1.436008 2.491131 0.000000 7.861317 9.023444 7.783996 7.734776 1.461091 5.425010 3.831294 2.591002 3.701948 2.505468 4.575847 5.040356 3.129127 4.913961 3.075311 5.261435 0.000000 4.409388 4.907936 4.409555 3.655013 3.772326 1.407662 4.349268 4.737100 2.838179 2.436405 5.041234 5.309141 6.111885 2.481262 1.424265 1.446070 4.486976 0.000000 2.446161 2.438738 2.445109 3.654991 5.656027 2.808097 5.186627 6.156836 3.793114 4.276646 5.708729 5.650386 7.563741 2.540743 3.785852 1.445360 6.680664 2.471161 0.000000 3.495159 2.722158 3.491632 2.407249 6.494086 2.443991 6.392499 7.203780 4.920528 5.104919 6.914528 6.951250 8.619645 3.800285 4.267544 2.471497 7.321152 2.843396 1.382185 0.000000 4.753704 4.173227 4.748867 1.273717 6.261244 1.435218 6.702226 7.226791 5.171402 4.941748 7.279648 7.474506 8.614052 4.352466 3.793341 2.917031 6.824561 2.505580 2.482411 1.455288 0.000000 1.425914 1.408881 1.426145 4.888633 6.538937 4.316354 5.515701 6.740908 4.381308 5.236030 5.917380 5.646917 8.091663 2.997204 5.047512 2.557393 7.724066 3.862193 1.508506 2.481446 3.845822 0.000000 6.496016 6.453010 6.493654 2.752103 5.255536 1.476255 6.570360 6.556810 5.156705 4.268046 7.215547 7.642139 7.785563 4.980496 2.860434 3.823371 5.313579 2.499351 4.283913 3.784705 2.472739 5.791817 0.000000 7.014735 8.320054 6.520731 8.580475 2.129971 6.308531 2.187859 1.116909 2.848447 2.829073 3.504943 2.595238 2.163684 4.077675 4.066423 5.043237 2.907979 5.025983 6.384420 7.414578 7.444023 6.942068 6.793551 0.000000 6.185099 8.227618 6.780367 9.601900 3.859649 7.474146 2.212581 2.931709 3.484154 4.210195 1.105307 2.775589 2.776468 4.360975 5.506746 5.641253 5.070392 6.111919 6.767840 7.998999 8.379201 6.881779 8.249100 3.767588 0.000000 5.587871 7.544716 6.437081 8.225040 2.978362 6.096663 2.211257 2.814930 2.740472 3.108379 1.104669 3.512144 3.070899 3.624851 4.193572 4.606411 4.175244 4.828260 5.800139 6.872569 7.065344 6.214599 6.768251 3.876548 1.795018 0.000000 4.447446 6.561311 5.325701 8.318686 4.082517 6.393893 2.190858 3.552458 2.757890 3.815890 1.104622 2.804027 4.063290 3.117740 4.872916 4.348967 5.482330 5.086145 5.278068 6.532592 7.086543 5.263695 7.380597 4.344021 1.787534 1.785749 0.000000 5.703794 6.988814 4.899860 8.567549 3.876122 6.574553 2.202450 2.825723 2.820760 3.770385 3.515251 1.104824 3.868621 3.378199 4.901119 4.613160 5.048972 5.249626 5.618663 6.857003 7.340966 5.671998 7.492943 2.406037 3.815774 4.378951 3.801102 0.000000 6.352365 8.027851 6.066035 9.806082 4.236322 7.721727 2.195656 2.848203 3.531353 4.489631 2.814111 1.106474 3.199732 4.292225 5.822372 5.686329 5.430165 6.325099 6.739215 8.045459 8.549889 6.688951 8.602459 2.848446 2.594551 3.816195 3.208132 1.793210 0.000000 4.664819 6.334737 4.403867 8.662828 4.534750 6.797404 2.196836 3.547373 2.895786 4.226890 2.767096 1.105087 4.390105 3.085659 5.344933 4.493386 5.923754 5.451067 5.311272 6.672579 7.392344 5.038955 7.901045 3.657003 3.067960 3.801226 2.575562 1.786667 1.781911 0.000000 8.763730 10.328319 8.699032 10.201685 2.883651 7.845486 3.596088 2.195450 4.561107 4.203837 4.061481 4.307144 1.104949 5.936620 5.398830 6.873148 2.946679 6.630104 8.292534 9.267106 9.128069 8.926472 8.048647 2.469177 3.865137 4.051097 5.151677 4.545809 4.048088 5.335901 0.000000 7.827574 9.625405 8.197660 9.791803 2.778312 7.473088 2.973744 2.194709 4.012175 3.869768 2.757434 4.002040 1.103237 5.314207 5.114896 6.313017 3.350227 6.212819 7.685117 8.710707 8.679219 8.233837 7.818356 3.096952 2.516369 2.533097 3.845478 4.628769 3.811109 4.807015 1.791144 0.000000 8.020927 9.767887 8.023143 10.488549 3.479820 8.182231 2.861338 2.173464 4.251831 4.470231 3.101611 3.166878 1.104870 5.500045 5.848744 6.700928 4.179960 6.833562 8.019765 9.171535 9.309923 8.363798 8.681158 2.534942 2.577461 3.496290 4.088762 3.675696 2.597910 4.091635 1.775932 1.790573 0.000000 2.470541 4.032202 2.484273 6.262288 4.465858 4.651579 2.939662 4.310004 2.151231 3.435963 3.450420 3.067287 5.574301 1.093426 3.953688 2.190695 5.838628 3.472155 2.786214 4.161504 5.000211 2.645117 5.956447 4.581240 4.362263 3.971452 2.947856 3.303807 4.102971 2.562340 6.473409 5.776613 5.750609 0.000000 6.425351 7.097278 6.413263 4.931539 2.839167 2.695929 4.593099 4.238882 3.467367 2.177581 5.321335 5.818971 5.366063 3.950750 1.090670 3.482311 2.842812 2.189914 4.659431 4.904547 4.130288 6.011806 2.493555 4.545307 6.237335 4.858449 5.780492 5.743876 6.631155 6.328889 5.566093 5.440834 6.315242 5.044158 0.000000 8.643849 9.951349 8.647712 8.795097 2.109311 6.483702 4.195761 2.779444 4.416948 3.394158 4.749430 5.355979 2.730633 5.721135 4.114740 6.213968 1.101789 5.519671 7.649858 8.347615 7.882250 8.620302 6.345081 3.154321 5.020852 4.323712 5.763812 5.460508 5.531918 6.305216 2.273063 2.874232 3.788716 6.565130 3.887832 0.000000 7.949041 9.032052 8.046783 7.241722 2.111136 5.010675 4.501049 3.485819 4.109477 2.750782 5.058663 5.839171 4.012128 5.169357 2.872789 5.266768 1.104199 4.276577 6.627223 7.101957 6.439030 7.800466 4.685280 3.924875 5.656081 4.461113 5.878591 5.902380 6.312087 6.622491 3.885784 3.994404 5.098626 6.173345 2.340207 1.777564 0.000000 8.250391 9.202556 7.874534 7.754888 2.150384 5.516462 4.329001 3.049748 4.111695 2.945177 5.334244 5.313315 3.728053 5.236126 3.333370 5.496587 1.112542 4.675898 6.867848 7.443971 6.897087 7.937860 5.330878 2.950311 5.827766 5.086525 6.206426 5.087058 5.731125 6.237912 3.386456 4.191898 4.668451 6.162364 3.013506 1.796258 1.796408 0.000000 3.748059 2.350232 3.744544 2.637099 7.570453 3.417183 7.342519 8.231119 5.910216 6.179022 7.814818 7.796834 9.647572 4.705965 5.357602 3.472550 8.411595 3.933713 2.169515 1.091080 2.165663 2.706890 4.633642 8.422818 8.885040 7.809903 7.336790 7.694422 8.889989 7.416194 10.320849 9.734655 10.157830 4.894352 5.969494 9.437891 8.185403 8.519066 0.000000 7.071345 7.019483 6.772788 3.499039 5.024859 2.134726 6.536225 6.317960 5.199218 4.185984 7.368350 7.544223 7.552421 5.195411 2.846511 4.182334 4.894142 2.823434 4.797804 4.427584 3.204263 6.282716 1.104830 6.404418 8.350414 6.982842 7.654001 7.269090 8.469621 7.922659 7.692153 7.708748 8.456851 6.207361 2.286072 5.940304 4.346567 4.703310 5.301570 0.000000 6.773918 7.019778 7.066436 3.510194 5.013967 2.134121 6.501324 6.410413 5.189139 4.176213 6.963729 7.732610 7.490840 5.186056 2.840110 4.176224 4.979878 2.815487 4.796210 4.429830 3.209859 6.281347 1.104705 6.797730 7.966241 6.366189 7.187280 7.714276 8.627346 8.034196 7.740153 7.386543 8.445869 6.197999 2.298447 5.924567 4.188588 5.179509 5.305194 1.803671 0.000000 6.962858 6.614824 6.961873 2.175812 6.355231 2.082627 7.600813 7.644731 6.150505 5.341764 8.217353 8.626837 8.883964 5.828026 3.937037 4.548883 6.388396 3.379517 4.704544 3.893183 2.443451 6.174593 1.100420 7.861120 9.269510 7.768644 8.309550 8.454743 9.615190 8.820719 9.146610 8.903794 9.773289 6.733678 3.586281 7.410313 5.723564 6.367374 4.534665 1.799752 1.800876 0.000000 0.3740545 0.1830469 0.1300404 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= 259 259 260 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 13532 LenP2D= 42972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.20D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1141.60749384931 -1141.75499483420 -0.147500984893 -1141.83351511703 -0.078520282829 -1139.16897052747 2.664544589555 -1141.76932786131 -2.600357333834 -1142.03612492576 -0.266797064453 -1142.07048289373 -0.034357967972 -1142.08204151172 -0.011558617988 -1142.08428727947 -0.002245767748 -1142.08446865976 -0.000181380296 -1142.08447854846 -0.000009888700 -1142.08448309622 -0.000004547760 -1142.08488719541 -0.000404099186 -1142.08488782675 -0.000000631338 -1142.08488748214 0.000000344606 -1142.08488794333 -0.000000461190 -1142.08488796279 -0.000000019457 -1142.08488796385 -0.000000001065 -1142.08488796412 -0.000000000266 -1142.08488796416 -0.000000000044 -1142.08488796415 0.000000000007 -1142.08488796 21 1.138269349468e+03 -6.775912637412e+03 2.444607762164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.24501608e+00 -6.36216581e-01 2.13821575e-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 9 9 9 8 7 7 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 0.020226036 0.053942826 0.001454301 -0.030607612 0.021913474 -0.045420422 -0.031015108 0.020006813 0.045678189 -0.040088007 -0.046968264 -0.001011488 -0.016346295 0.005713476 -0.009102831 0.020452451 0.008576645 0.000474089 -0.002248248 -0.001632991 0.004940069 0.018567377 0.005081728 -0.007304059 -0.006534758 0.011169746 0.001750256 0.003089300 -0.015630248 -0.002596865 0.003961885 -0.000810039 -0.004848693 0.001593207 0.000836011 0.002706508 0.003826820 -0.001340926 0.000932322 0.049520794 -0.012087230 -0.002122651 -0.006951912 -0.021217928 0.000114146 -0.029708868 0.029199880 0.000388193 0.003897831 -0.000304863 -0.000583053 -0.010372561 -0.017243262 -0.001155477 0.045717511 -0.006186933 0.000454663 -0.016209313 -0.017613216 -0.000473859 0.010516615 0.052706133 0.001020952 0.011031991 -0.060036638 -0.001095068 0.000870113 -0.003116445 -0.000251261 0.000621680 0.004049835 0.010580789 0.006367251 0.002987309 -0.000547598 0.000018747 -0.004398521 -0.003653391 -0.004978419 0.003069805 0.001350807 -0.001188932 -0.002862172 0.004848667 0.006644946 0.003508293 0.000074560 -0.003573135 0.004654525 -0.002304643 0.005179260 -0.004443434 0.002872271 -0.002216082 0.000903170 -0.005251851 0.003206894 0.005639813 0.001095677 -0.008015928 0.002795407 0.000893340 -0.002431478 -0.005627898 0.000389176 0.005481499 0.001380318 -0.001609965 -0.003412483 -0.003697136 -0.003297316 -0.002039385 -0.005503484 0.010729385 -0.006789366 -0.003837804 -0.000118763 0.005584585 -0.004025224 0.003828718 0.005524032 -0.003963942 -0.003864901 -0.007172937 0.004413390 0.000037077 0.060036638 0.015830290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.13390570151 -1142.13393195056 -0.000026249048 -1142.13393173577 0.000000214789 -1142.13393206710 -0.000000331330 -1142.13393211508 -0.000000047981 -1142.13393212847 -0.000000013391 -1142.13393212966 -0.000000001188 -1142.13393212997 -0.000000000312 -1142.13393213000 -0.000000000023 -1142.13393213000 -0.000000000004 -1142.13393213 10 1.136720683261e+03 -6.715496540103e+03 2.415360102152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -24.306258 -24.301062 -24.300810 -18.730139 -14.060726 -14.039263 -10.153765 -10.001691 -9.973213 -9.959359 -9.957195 -9.955059 -9.945840 -9.937636 -9.934706 -9.932028 -9.922251 -9.919251 -9.917148 -9.915403 -9.907169 -9.898015 -9.895097 -1.187599 -1.112987 -1.106598 -0.947800 -0.899780 -0.880623 -0.795629 -0.770837 -0.757315 -0.703409 -0.691029 -0.682927 -0.678983 -0.647951 -0.630895 -0.629012 -0.602272 -0.574918 -0.566526 -0.559684 -0.527566 -0.514224 -0.510067 -0.494152 -0.487820 -0.470404 -0.465746 -0.443875 -0.441362 -0.426464 -0.421981 -0.413568 -0.408305 -0.400638 -0.397278 -0.390195 -0.388573 -0.384949 -0.374686 -0.373932 -0.367931 -0.363928 -0.360866 -0.355403 -0.354962 -0.353646 -0.349747 -0.344919 -0.343126 -0.337724 -0.334623 -0.333814 -0.326418 -0.309711 -0.301081 -0.294980 -0.293785 -0.279828 -0.240343 -0.206311 -0.204301 -0.178270 -0.095583 -0.044601 -0.032699 0.028653 0.029306 0.044488 0.053877 0.064582 0.066679 0.072096 0.076016 0.087947 0.094898 0.098490 0.103727 0.108760 0.112453 0.117692 0.123775 0.126780 0.129865 0.132844 0.137160 0.142042 0.145548 0.152050 0.161541 0.164500 0.167147 0.175492 0.178092 0.182842 0.185853 0.190511 0.195444 0.203056 0.207763 0.211425 0.217135 0.223719 0.232485 0.236858 0.241009 0.243683 0.247151 0.261460 0.261998 0.269756 0.274817 0.282226 0.288897 0.291311 0.298399 0.310875 0.312803 0.316458 0.323103 0.325542 0.334413 0.339484 0.345454 0.350178 0.358166 0.362748 0.370031 0.373164 0.379441 0.388802 0.395107 0.404917 0.413999 0.418528 0.422379 0.426844 0.433583 0.444421 0.451582 0.456251 0.460988 0.467483 0.476793 0.481409 0.488618 0.493275 0.505748 0.526970 0.531385 0.537113 0.552440 0.564610 0.587854 0.601289 0.604927 0.616046 0.630225 0.647082 0.684651 0.686488 0.710944 0.731501 0.751393 0.764227 0.776157 0.786802 0.799877 0.804336 0.812688 0.841413 0.855605 0.865007 0.878111 0.885099 0.894652 0.914547 0.924787 0.940877 0.956818 0.968428 0.976120 0.985494 0.991534 1.007438 1.019931 1.024809 1.034740 1.044318 1.057889 1.062886 1.074394 1.078154 1.085182 1.091201 1.097233 1.104264 1.119417 1.126174 1.139622 1.141748 1.151768 1.159689 1.173604 1.192134 1.198076 1.213773 1.219844 1.231975 1.250201 1.284413 1.294974 1.342393 1.376277 1.381151 1.432297 1.466153 1.513429 1.601371 1.720551 1.775057 1.898544 2.200878 22.264172 22.417101 22.472788 22.513440 22.537858 22.552808 22.562964 22.591150 22.620886 22.629348 22.650793 22.652102 22.699126 22.718874 22.759270 22.767772 22.814365 31.508499 31.563427 41.580011 52.899764 52.956202 53.066124 37.166355 37.166880 37.166923 29.117567 22.045446 22.046161 15.964311 15.956565 15.955043 15.952901 15.959207 15.952418 15.957317 15.958542 15.952773 15.956548 15.952390 15.952354 15.951563 15.952755 15.956040 15.956225 15.956009 3.297238 3.871277 3.884190 2.319776 1.755360 2.142325 1.645744 1.604236 1.487291 1.614681 1.619823 1.717943 1.614700 1.609062 1.492397 1.981529 1.544341 1.924048 1.626014 1.770042 1.854777 2.711261 2.038029 1.499485 1.673028 1.574668 1.447888 1.534586 1.167232 1.075488 1.342162 1.197365 1.283062 1.235244 1.389440 2.832856 2.361201 1.853594 1.301065 1.290747 1.908455 2.287635 1.374652 2.948423 1.781467 2.241159 1.550635 1.275928 3.381762 1.363891 1.708460 1.397397 1.840165 1.248417 1.455280 1.447415 1.419292 1.443404 1.400681 2.398265 1.703464 1.646606 1.846923 1.616328 1.762516 3.189710 2.264037 3.958613 1.250002 2.151123 1.437566 1.592814 1.468348 1.117776 1.260200 1.258241 1.381936 1.171787 1.106084 1.374214 1.582931 1.348329 1.813018 1.311962 1.195930 1.723274 1.570634 1.245269 1.428008 1.255461 1.290925 1.633911 1.298969 1.417848 1.255369 1.456449 1.209455 1.493201 1.521756 1.257583 1.268290 1.405446 1.661133 1.415018 1.811180 1.627088 1.588153 1.550270 1.640587 1.604594 1.806417 2.084165 1.737836 1.503835 1.364547 1.415687 1.950041 2.049824 1.942726 1.601090 2.259570 1.858010 2.081682 1.983235 1.851069 1.714988 1.775419 1.868028 2.025783 1.906365 2.011206 2.101329 2.260231 2.332798 2.058796 2.150983 1.929343 1.587875 1.965610 1.962384 1.824446 2.208446 2.322898 2.283375 2.476322 2.121707 2.325277 2.223143 2.062078 2.536541 1.833373 2.324282 2.166630 1.998311 2.101053 2.332484 2.809209 2.982858 2.428248 2.427728 2.459257 2.335714 2.745268 2.545213 2.710803 2.804115 2.611575 2.903586 2.589198 2.766789 2.901904 3.009805 2.950151 2.947838 3.270287 2.860142 2.833000 2.679513 2.893748 3.176182 3.127040 2.880983 2.874853 2.933131 2.748966 2.900823 2.802135 2.880753 2.712072 2.716495 2.828963 2.778119 2.771978 3.326767 2.719455 2.719451 2.919227 2.733759 2.852811 2.775396 2.821657 2.839655 2.996184 2.901053 2.963665 3.271523 2.918425 2.737191 3.010233 3.298615 2.969699 2.934656 2.909913 3.056228 3.437890 3.143990 3.798517 4.167788 5.221054 6.297455 6.423833 6.456692 57.406894 57.393758 57.408166 57.406071 57.402171 57.400284 57.395367 57.395505 57.402835 57.396645 57.397053 57.404443 57.401569 57.400741 57.395822 57.399920 57.390912 80.071036 80.071531 105.842721 135.442941 135.434245 135.432222 1.136720683261D+03 PT14481.300S 2017-06-29T22:15:38.000+02:00 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 F F F O N N 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 -0.155479 -0.125522 -0.125425 -0.247607 -0.164270 -0.190171 0.170847 -0.116327 0.250781 0.317223 -0.743629 -0.758977 -0.737362 -0.515034 -0.577485 0.122083 -0.671999 0.293439 0.200002 -0.430478 0.095487 0.253358 -0.674758 0.227499 0.220039 0.235734 0.226471 0.229771 0.217142 0.221622 0.213655 0.237999 0.223461 0.280402 0.259454 0.236721 0.236543 0.226021 0.272840 0.236636 0.237376 0.291918 0.00000 -14.03926 -10.15376 -10.00169 -9.97321 -9.95936 -9.95720 -9.95506 -9.94584 -9.93764 -9.93471 -9.93203 -9.92225 -9.91925 -9.91715 -9.91540 -9.90717 -9.89801 -9.89510 -1.18760 -1.11299 -1.10660 -0.94780 -0.89978 -0.88062 -0.79563 -0.77084 -0.75732 -0.70341 -0.69103 -0.68293 -0.67898 -0.64795 -0.63090 -0.62901 -0.60227 -0.57492 -0.56653 -0.55968 -0.52757 -0.51422 -0.51007 -0.49415 -0.48782 -0.47040 -0.46575 -0.44387 -0.44136 -0.42646 -0.42198 -0.41357 -0.40830 -0.40064 -0.39728 -0.39019 -0.38857 -0.38495 -0.37469 -0.37393 -0.36793 -0.36393 -0.36087 -0.35540 -0.35496 -0.35365 -0.34975 -0.34492 -0.34313 -0.33772 -0.33462 -0.33381 -0.32642 -0.30971 -0.30108 -0.29498 -0.29379 -0.27983 -0.24034 -0.20631 -0.20430 -0.17827 -0.09558 -0.04460 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13103 0.86124 1.02961 0.91882 1.35598 1.33125 1.21947 0.47281 0.44859 0.39553 1.13102 0.86123 1.03135 0.90891 1.10446 1.39999 1.40766 0.32312 0.48374 0.50003 1.13103 0.86124 1.02972 0.91861 1.36290 1.35332 1.19023 0.47718 0.46076 0.37912 1.13252 0.85918 0.97149 0.86672 1.13389 1.19649 1.04459 0.32112 0.35623 0.39629 1.15918 0.83102 0.81530 0.74590 0.94929 0.93839 1.18540 0.10115 0.06371 0.39867 1.15923 0.83097 0.82460 0.73687 0.97293 0.96480 1.13171 0.08334 0.09541 0.42385 1.17436 0.81382 0.72061 0.56095 0.84271 0.86483 0.86622 0.05393 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0.000002126 -0.000001940 0.000000800 -0.000002447 0.000002488 -0.000016034 -0.000002751 0.000004186 -0.000009899 -0.000016452 -0.000031219 0.000010055 0.000009324 -0.000013390 -0.000002467 0.000005102 0.000000554 -0.000007907 -0.000004852 -0.000015631 0.000007501 0.000003781 -0.000003583 0.000007969 -0.000005003 -0.000012270 0.000017454 0.000004468 -0.000003355 -0.000006599 0.000002281 -0.000003738 -0.000011614 0.000010028 -0.000002005 -0.000012449 305.1899095999998 AuxInfo=1/0/N:13,11,12,17,23,14,20,15,8,16,19,9,18,10,21,7,22,1,2,3,5,6,4/E:(2,3)(18,19,20)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:42FFFO1NNCCC3C3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5s9;s7;s7;s8;s9;s10;s14;s5;s6s15s16;s16;s19;s4s6s20;s1s2s3s19;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000093886 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H19F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.1899095999998 0 1 AuxInfo=1/0/N:13,11,12,17,23,14,20,15,8,16,19,9,18,10,21,7,22,1,2,3,5,6,4/E:(2,3)(18,19,20)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:42FFFO1NNCCC3C3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5s9;s7;s7;s8;s9;s10;s14;s5;s6s15s16;s16;s19;s4s6s20;s1s2s3s19;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30765.inp" -scrdir="/scratch/" chk=000093886-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 000093886 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 19 19 19 16 14 14 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 18.9984033 18.9984033 18.9984033 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 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 1 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000055 0.017197 0.003767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.188842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2021.2818518636 268 628 268 85 85 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 42 42 42 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 0 305.1899095999998 AuxInfo=1/0/N:13,11,12,17,23,14,20,15,8,16,19,9,18,10,21,7,22,1,2,3,5,6,4/E:(2,3)(18,19,20)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:42FFFO1NNCCC3C3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5s9;s7;s7;s8;s9;s10;s14;s5;s6s15s16;s16;s19;s4s6s20;s1s2s3s19;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261323 0.000000 2.268127 2.261969 0.000000 5.821529 4.937122 5.814930 0.000000 6.562860 7.890861 6.562948 7.326258 0.000000 5.054188 5.027831 5.051604 2.357787 4.969085 0.000000 5.244831 6.922879 5.286197 7.938323 2.417649 5.754953 0.000000 6.638628 8.142791 6.514321 8.380631 1.502062 6.062107 1.581360 0.000000 4.348526 5.776981 4.351488 6.407053 2.314696 4.245757 1.533389 2.401670 0.000000 5.369453 6.557452 5.369009 6.062017 1.392567 3.725951 2.418155 2.358389 1.433244 0.000000 5.284125 7.275460 5.922147 8.501172 3.233661 6.394871 1.556392 2.603275 2.506380 3.298783 0.000000 5.410598 7.001479 5.051107 8.732755 3.730859 6.694375 1.544554 2.578615 2.579977 3.684571 2.541365 0.000000 7.823653 9.499216 7.885974 9.747120 2.538252 7.407454 2.646941 1.534334 3.780251 3.688725 2.977301 3.430188 0.000000 3.064294 4.395026 3.071286 5.625486 3.613739 3.767171 2.651867 3.760764 1.384266 2.441301 3.337658 3.226547 5.126238 0.000000 5.412345 6.213410 5.408964 4.809562 2.523597 2.452172 3.760734 3.724051 2.477218 1.407649 4.524166 4.934420 5.006666 2.860263 0.000000 3.062192 3.776006 3.064029 4.190443 4.210674 2.466489 3.929819 4.766453 2.449304 2.832818 4.566088 4.610808 6.177211 1.436008 2.491131 0.000000 7.861317 9.023444 7.783996 7.734776 1.461091 5.425010 3.831293 2.591002 3.701948 2.505468 4.575847 5.040356 3.129127 4.913961 3.075310 5.261435 0.000000 4.409388 4.907937 4.409555 3.655013 3.772326 1.407662 4.349267 4.737100 2.838178 2.436404 5.041234 5.309141 6.111884 2.481262 1.424265 1.446070 4.486975 0.000000 2.446161 2.438739 2.445109 3.654991 5.656026 2.808096 5.186626 6.156836 3.793113 4.276646 5.708728 5.650386 7.563740 2.540742 3.785851 1.445359 6.680663 2.471161 0.000000 3.495159 2.722159 3.491632 2.407249 6.494085 2.443991 6.392499 7.203780 4.920527 5.104919 6.914527 6.951250 8.619645 3.800284 4.267543 2.471496 7.321151 2.843396 1.382185 0.000000 4.753704 4.173227 4.748867 1.273717 6.261244 1.435218 6.702226 7.226791 5.171402 4.941748 7.279648 7.474506 8.614052 4.352465 3.793342 2.917031 6.824561 2.505580 2.482411 1.455288 0.000000 1.425914 1.408882 1.426145 4.888633 6.538937 4.316354 5.515701 6.740908 4.381307 5.236029 5.917380 5.646917 8.091663 2.997204 5.047511 2.557393 7.724066 3.862194 1.508506 2.481447 3.845822 0.000000 6.496016 6.453010 6.493654 2.752102 5.255536 1.476255 6.570359 6.556811 5.156704 4.268047 7.215546 7.642139 7.785563 4.980496 2.860434 3.823371 5.313579 2.499351 4.283913 3.784704 2.472739 5.791818 0.000000 7.014735 8.320054 6.520732 8.580475 2.129971 6.308531 2.187859 1.116909 2.848447 2.829073 3.504943 2.595239 2.163684 4.077676 4.066423 5.043238 2.907979 5.025983 6.384420 7.414578 7.444023 6.942068 6.793551 0.000000 6.185099 8.227618 6.780366 9.601900 3.859650 7.474146 2.212581 2.931710 3.484155 4.210195 1.105308 2.775588 2.776468 4.360975 5.506746 5.641253 5.070392 6.111919 6.767840 7.998999 8.379201 6.881778 8.249100 3.767588 0.000000 5.587870 7.544717 6.437082 8.225040 2.978363 6.096663 2.211257 2.814931 2.740473 3.108379 1.104668 3.512144 3.070899 3.624851 4.193572 4.606411 4.175245 4.828260 5.800139 6.872569 7.065344 6.214599 6.768252 3.876548 1.795018 0.000000 4.447446 6.561312 5.325701 8.318686 4.082517 6.393893 2.190857 3.552459 2.757891 3.815890 1.104622 2.804026 4.063290 3.117740 4.872916 4.348968 5.482330 5.086145 5.278068 6.532592 7.086543 5.263695 7.380597 4.344021 1.787533 1.785749 0.000000 5.703794 6.988815 4.899860 8.567548 3.876123 6.574553 2.202451 2.825723 2.820760 3.770385 3.515252 1.104825 3.868622 3.378199 4.901119 4.613161 5.048972 5.249626 5.618662 6.857003 7.340965 5.671997 7.492943 2.406037 3.815774 4.378951 3.801101 0.000000 6.352364 8.027851 6.066034 9.806081 4.236322 7.721726 2.195656 2.848203 3.531353 4.489630 2.814111 1.106473 3.199732 4.292226 5.822371 5.686329 5.430164 6.325099 6.739214 8.045459 8.549889 6.688950 8.602458 2.848446 2.594551 3.816195 3.208131 1.793210 0.000000 4.664819 6.334737 4.403867 8.662828 4.534749 6.797403 2.196836 3.547373 2.895785 4.226890 2.767096 1.105086 4.390105 3.085659 5.344932 4.493387 5.923753 5.451066 5.311272 6.672579 7.392343 5.038955 7.901045 3.657003 3.067959 3.801226 2.575561 1.786668 1.781910 0.000000 8.763730 10.328320 8.699032 10.201685 2.883651 7.845486 3.596088 2.195450 4.561108 4.203837 4.061481 4.307145 1.104949 5.936621 5.398830 6.873149 2.946679 6.630104 8.292533 9.267106 9.128069 8.926472 8.048647 2.469177 3.865138 4.051097 5.151677 4.545810 4.048088 5.335900 0.000000 7.827574 9.625405 8.197661 9.791803 2.778312 7.473088 2.973744 2.194710 4.012176 3.869768 2.757434 4.002040 1.103238 5.314207 5.114896 6.313018 3.350227 6.212819 7.685117 8.710707 8.679219 8.233837 7.818356 3.096952 2.516370 2.533098 3.845478 4.628769 3.811109 4.807015 1.791145 0.000000 8.020927 9.767887 8.023143 10.488548 3.479821 8.182230 2.861338 2.173464 4.251831 4.470231 3.101611 3.166878 1.104871 5.500045 5.848744 6.700928 4.179960 6.833561 8.019764 9.171535 9.309922 8.363797 8.681158 2.534941 2.577461 3.496290 4.088761 3.675695 2.597909 4.091635 1.775932 1.790574 0.000000 2.470540 4.032202 2.484272 6.262287 4.465859 4.651578 2.939663 4.310005 2.151231 3.435963 3.450421 3.067287 5.574302 1.093426 3.953688 2.190695 5.838628 3.472155 2.786214 4.161504 5.000211 2.645116 5.956447 4.581241 4.362263 3.971453 2.947857 3.303808 4.102971 2.562340 6.473410 5.776614 5.750609 0.000000 6.425351 7.097279 6.413262 4.931539 2.839166 2.695929 4.593098 4.238882 3.467366 2.177580 5.321335 5.818971 5.366062 3.950750 1.090670 3.482311 2.842812 2.189913 4.659431 4.904546 4.130288 6.011806 2.493555 4.545307 6.237335 4.858449 5.780492 5.743875 6.631154 6.328888 5.566093 5.440834 6.315241 5.044158 0.000000 8.643849 9.951349 8.647712 8.795096 2.109311 6.483702 4.195760 2.779444 4.416948 3.394158 4.749430 5.355979 2.730633 5.721135 4.114740 6.213968 1.101789 5.519671 7.649858 8.347615 7.882250 8.620302 6.345081 3.154320 5.020852 4.323712 5.763813 5.460508 5.531917 6.305215 2.273063 2.874232 3.788716 6.565130 3.887832 0.000000 7.949040 9.032052 8.046783 7.241722 2.111136 5.010675 4.501048 3.485819 4.109477 2.750782 5.058663 5.839171 4.012128 5.169357 2.872789 5.266768 1.104200 4.276576 6.627223 7.101957 6.439030 7.800466 4.685280 3.924875 5.656081 4.461114 5.878592 5.902380 6.312086 6.622491 3.885784 3.994404 5.098626 6.173346 2.340207 1.777564 0.000000 8.250391 9.202556 7.874534 7.754887 2.150383 5.516462 4.329001 3.049748 4.111695 2.945177 5.334244 5.313315 3.728053 5.236126 3.333370 5.496587 1.112542 4.675897 6.867847 7.443971 6.897086 7.937860 5.330877 2.950311 5.827766 5.086525 6.206426 5.087058 5.731125 6.237912 3.386456 4.191897 4.668451 6.162364 3.013505 1.796258 1.796408 0.000000 3.748058 2.350232 3.744543 2.637100 7.570453 3.417182 7.342519 8.231119 5.910215 6.179022 7.814817 7.796834 9.647571 4.705964 5.357602 3.472549 8.411594 3.933714 2.169515 1.091080 2.165663 2.706890 4.633642 8.422818 8.885040 7.809903 7.336790 7.694422 8.889989 7.416193 10.320849 9.734655 10.157830 4.894351 5.969494 9.437891 8.185403 8.519066 0.000000 7.071345 7.019483 6.772788 3.499039 5.024859 2.134727 6.536225 6.317960 5.199218 4.185984 7.368350 7.544223 7.552421 5.195411 2.846512 4.182334 4.894142 2.823434 4.797805 4.427584 3.204264 6.282716 1.104830 6.404418 8.350414 6.982842 7.654002 7.269090 8.469621 7.922659 7.692153 7.708748 8.456851 6.207361 2.286072 5.940304 4.346566 4.703310 5.301570 0.000000 6.773919 7.019779 7.066437 3.510194 5.013966 2.134122 6.501324 6.410413 5.189139 4.176213 6.963729 7.732609 7.490840 5.186056 2.840110 4.176224 4.979878 2.815487 4.796211 4.429830 3.209860 6.281347 1.104705 6.797730 7.966241 6.366190 7.187280 7.714276 8.627345 8.034196 7.740153 7.386542 8.445869 6.197999 2.298447 5.924567 4.188587 5.179509 5.305194 1.803671 0.000000 6.962857 6.614824 6.961872 2.175811 6.355230 2.082627 7.600813 7.644731 6.150505 5.341764 8.217353 8.626837 8.883964 5.828025 3.937037 4.548882 6.388396 3.379517 4.704543 3.893182 2.443451 6.174593 1.100420 7.861120 9.269510 7.768645 8.309551 8.454743 9.615189 8.820718 9.146611 8.903794 9.773288 6.733678 3.586281 7.410314 5.723564 6.367373 4.534665 1.799752 1.800876 0.000000 C17H19F3N2O 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 0 305.1899095999998 AuxInfo=1/0/N:13,11,12,17,23,14,20,15,8,16,19,9,18,10,21,7,22,1,2,3,5,6,4/E:(2,3)(18,19,20)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1/rA:42FFFO1NNCCC3C3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s5s9;s7;s7;s8;s9;s10;s14;s5;s6s15s16;s16;s19;s4s6s20;s1s2s3s19;s6;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3740545 0.1830469 0.1300404 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 13532 LenP2D= 42972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.20D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1141.66493515216 -1141.68372030057 -0.018785148414 -1141.53260882978 0.151111470797 -1141.59540792692 -0.062799097144 -1142.08043010795 -0.485022181036 -1142.10514978592 -0.024719677968 -1142.13022169920 -0.025071913276 -1142.13310504585 -0.002883346654 -1142.13341867143 -0.000313625576 -1142.13368873577 -0.000270064344 -1142.13370169817 -0.000012962395 -1142.13371025563 -0.000008557459 -1142.13391447665 -0.000204221019 -1142.13391436269 0.000000113962 -1142.13391478146 -0.000000418779 -1142.13391505502 -0.000000273551 -1142.13391515180 -0.000000096785 -1142.13391515326 -0.000000001455 -1142.13391515352 -0.000000000265 -1142.13391515353 -0.000000000012 -1142.13391515352 0.000000000008 -1142.13391515 21 1.136720735603e+03 -6.715496599923e+03 2.415360097303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419946. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.52D+03 3.43D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 5.00D+02 2.36D+00. 126 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.69D+00 1.34D-01. 126 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 5.94D-04 2.62D-03. 83 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 9.80D-08 2.59D-05. 11 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.59D-11 5.11D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 4.93D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.016 -20.796 217.479 -3.671 -0.395 120.509 776.101 -58.584 406.439 -9.831 2.118 203.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4758.600S 2017-06-29T22:35:55.000+02:00 -24.30626 -24.30106 -24.30081 -18.73014 -14.06072 -14.03926 -10.15377 -10.00169 -9.97321 -9.95936 -9.95719 -9.95506 -9.94584 -9.93763 -9.93470 -9.93203 -9.92225 -9.91925 -9.91715 -9.91540 -9.90717 -9.89801 -9.89510 -1.18760 -1.11299 -1.10660 -0.94780 -0.89978 -0.88062 -0.79563 -0.77084 -0.75731 -0.70341 -0.69103 -0.68293 -0.67898 -0.64795 -0.63089 -0.62901 -0.60227 -0.57492 -0.56653 -0.55968 -0.52757 -0.51423 -0.51007 -0.49415 -0.48782 -0.47040 -0.46575 -0.44387 -0.44136 -0.42646 -0.42198 -0.41357 -0.40831 -0.40064 -0.39728 -0.39020 -0.38857 -0.38495 -0.37469 -0.37393 -0.36793 -0.36393 -0.36087 -0.35540 -0.35496 -0.35365 -0.34975 -0.34492 -0.34313 -0.33772 -0.33462 -0.33381 -0.32642 -0.30971 -0.30108 -0.29498 -0.29379 -0.27983 -0.24034 -0.20631 -0.20430 -0.17827 -0.09558 -0.04460 -0.03270 0.02865 0.02931 0.04449 0.05388 0.06458 0.06668 0.07210 0.07602 0.08795 0.09490 0.09849 0.10373 0.10876 0.11245 0.11769 0.12378 0.12678 0.12986 0.13284 0.13716 0.14204 0.14555 0.15205 0.16154 0.16450 0.16714 0.17549 0.17809 0.18284 0.18585 0.19051 0.19544 0.20305 0.20776 0.21142 0.21713 0.22372 0.23248 0.23686 0.24101 0.24368 0.24714 0.26146 0.26199 0.26975 0.27481 0.28223 0.28889 0.29130 0.29838 0.31085 0.31280 0.31646 0.32311 0.32553 0.33441 0.33948 0.34545 0.35017 0.35816 0.36276 0.37002 0.37317 0.37944 0.38880 0.39511 0.40492 0.41400 0.41853 0.42237 0.42685 0.43358 0.44442 0.45158 0.45626 0.46099 0.46748 0.47679 0.48141 0.48862 0.49327 0.50575 0.52697 0.53139 0.53712 0.55244 0.56461 0.58786 0.60128 0.60493 0.61605 0.63022 0.64709 0.68465 0.68650 0.71095 0.73151 0.75140 0.76423 0.77616 0.78680 0.79987 0.80433 0.81269 0.84141 0.85561 0.86500 0.87811 0.88510 0.89466 0.91455 0.92479 0.94087 0.95682 0.96843 0.97612 0.98549 0.99152 1.00743 1.01992 1.02481 1.03474 1.04432 1.05789 1.06286 1.07440 1.07815 1.08518 1.09119 1.09723 1.10426 1.11939 1.12617 1.13963 1.14174 1.15176 1.15968 1.17360 1.19212 1.19806 1.21377 1.21984 1.23197 1.25020 1.28442 1.29498 1.34239 1.37628 1.38114 1.43231 1.46615 1.51343 1.60138 1.72055 1.77504 1.89854 2.20087 22.26417 22.41710 22.47279 22.51344 22.53786 22.55281 22.56296 22.59115 22.62089 22.62935 22.65079 22.65210 22.69913 22.71887 22.75927 22.76777 22.81436 31.50850 31.56343 41.58001 52.89976 52.95620 53.06612 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 F F F O N N 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 -0.164337 -0.151494 -0.164113 -0.278544 -0.187977 -0.223659 0.162934 -0.075618 0.278064 0.336632 -0.736010 -0.745052 -0.753709 -0.611831 -0.559728 0.270262 -0.658422 0.270906 0.223515 -0.438706 0.130317 0.222929 -0.664827 0.222459 0.219143 0.234113 0.227467 0.226150 0.212030 0.223244 0.217325 0.240034 0.228039 0.262547 0.261547 0.241530 0.234641 0.223688 0.279709 0.234115 0.235602 0.295085 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 F F F O N N C C C C C C C C C C C C C C C C C -0.164337 -0.151494 -0.164113 -0.278544 -0.187977 -0.223659 0.162934 0.146841 0.278064 0.336632 -0.055287 -0.083629 -0.068311 -0.349284 -0.298180 0.270262 0.041438 0.270906 0.223515 -0.158997 0.130317 0.222929 0.099975 0.00000 3.66695882e+00 7.85043435e-01 -1.71206937e-01 3.42016296e+02 -2.07961159e+01 2.17478563e+02 -3.67064977e+00 -3.95225760e-01 1.20509332e+02 -7.3771 -5.3167 -0.0009 -0.0006 -0.0004 2.0436 36.1883 44.9881 57.1097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1607 44.9735 57.0933 76.1437 79.2176 99.0535 118.3865 131.1264 155.6118 176.3532 194.3771 205.4564 220.4533 229.5917 239.2169 240.4395 259.0709 270.1230 284.0583 288.8065 290.8271 316.2108 321.3875 332.1754 349.4282 372.6855 391.1162 427.1036 458.0885 466.5883 477.4144 485.5704 513.7031 535.4764 568.6225 589.2784 600.2178 627.3218 652.1426 680.1176 681.4440 706.3433 715.6018 727.5094 749.4093 791.2674 829.1993 838.0188 871.2736 877.2753 894.5416 905.9771 929.5989 942.3548 976.5722 992.1140 1007.2846 1028.4862 1041.0254 1063.1576 1082.2982 1101.4932 1112.1981 1123.2868 1136.1912 1148.9443 1164.7837 1165.7286 1190.5525 1222.2788 1229.5713 1251.9239 1260.5029 1281.3583 1297.4871 1308.5764 1336.7445 1349.6786 1376.9376 1381.3378 1384.8274 1397.8216 1405.5972 1432.0945 1454.7639 1459.4308 1464.1650 1467.6547 1472.1738 1475.1051 1477.2991 1481.3146 1483.5058 1488.9725 1492.8704 1498.7752 1512.7401 1560.1056 1577.0603 1628.6201 1652.5267 2890.4991 2928.4790 2976.5225 2981.2742 2985.4147 2989.2395 3043.7067 3068.1546 3072.2211 3074.2424 3079.9456 3080.3789 3085.3353 3096.7195 3098.2853 3116.2395 3164.7533 3188.5389 3201.7326 4.1865 10.6850 4.7461 3.4006 4.0250 4.8772 1.2796 4.9954 3.1006 3.6812 3.1940 1.1263 2.7400 3.0416 1.3628 1.3128 2.9996 2.7987 1.8092 2.9773 1.9787 2.9411 4.0400 4.3227 2.9693 5.9661 4.0577 5.4734 3.4866 10.9341 7.3549 4.7610 4.4627 4.3372 4.6153 4.3199 4.4840 6.0993 7.2360 5.0378 5.7335 5.7317 3.8856 6.5806 2.6623 3.0161 1.8905 3.4175 1.5162 3.2995 1.5678 2.9988 1.7347 1.6391 8.0433 1.4022 2.4570 4.0744 1.7784 1.7269 3.4604 2.3680 1.3815 1.3171 2.4189 3.4656 3.1370 2.8275 3.0355 2.7217 2.4993 1.9724 2.6622 2.2221 1.8935 2.2817 1.7357 1.9937 1.1999 3.4631 1.3547 1.2294 1.5463 1.3006 2.0119 1.0545 1.1060 2.1484 1.0752 1.0806 1.1597 1.1410 1.2034 1.0617 1.1272 1.0454 3.7646 8.6307 7.5987 7.9092 7.4709 1.0829 1.0501 1.0356 1.0351 1.0344 1.0363 1.0836 1.0989 1.1022 1.0990 1.0991 1.1003 1.0998 1.0998 1.0983 1.0989 1.0917 1.0902 1.0925 0.0032 0.0127 0.0091 0.0116 0.0149 0.0282 0.0106 0.0506 0.0442 0.0675 0.0711 0.0280 0.0785 0.0945 0.0459 0.0447 0.1186 0.1203 0.0860 0.1463 0.0986 0.1733 0.2459 0.2810 0.2136 0.4882 0.3657 0.5883 0.4311 1.4025 0.9877 0.6614 0.6939 0.7327 0.8792 0.8838 0.9518 1.4142 1.8132 1.3730 1.5687 1.6849 1.1723 2.0521 0.8809 1.1126 0.7659 1.4141 0.6781 1.4961 0.7392 1.4502 0.8832 0.8576 4.5195 0.8132 1.4688 2.5393 1.1355 1.1500 2.3882 1.6928 1.0068 0.9792 1.8398 2.6955 2.5076 2.2638 2.5350 2.3957 2.2262 1.8214 2.4921 2.1496 1.8781 2.3020 1.8274 2.1398 1.3403 3.8933 1.5307 1.4153 1.8000 1.5716 2.5086 1.3234 1.3970 2.7266 1.3730 1.3854 1.4911 1.4751 1.5604 1.3868 1.4801 1.3836 5.0757 12.3767 11.1349 12.3601 12.0204 5.3305 5.3058 5.4060 5.4206 5.4320 5.4560 5.9147 6.0947 6.1296 6.1199 6.1428 6.1515 6.1683 6.2138 6.2120 6.2871 6.4421 6.5306 6.5983 0.1672 0.0382 0.8663 0.7470 0.8405 0.8542 0.5047 10.2009 2.9633 0.9603 4.6722 0.2055 0.5118 1.5151 0.8211 1.1000 0.4211 2.3863 0.6236 2.4400 0.2685 0.4989 8.2345 3.0386 3.0277 1.6388 7.0688 0.9874 5.8066 7.9200 0.5130 6.3833 0.3442 1.6905 38.0817 5.1996 18.3790 1.2301 3.7609 0.4771 0.3221 1.9497 2.2041 0.8252 0.3615 6.7706 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