Gaussian 09 GINC-KIMIK2025 CBGUSER 000003386 EM64L-G09RevD.01 12-Apr-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 291.1832095999998 0 1 AuxInfo=1/0/N:19,18,13,14,10,11,20,21,15,16,7,9,8,17,12,6,22,1,2,3,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:40FFFONCCC3CC3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s8;s8;s4;s10;s11;s12;s12;;s13s14;s5;s15s17;s16s17;s1s2s3s17;s6;s7;s7;s9;s9;s10;s11;s5;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23191.inp" -scrdir="/scratch/" chk=000003386.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 000003386 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 19 19 19 16 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 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 20 21 22 22 22 6 12 9 19 30 7 8 23 9 24 25 10 11 26 27 13 28 14 29 15 16 18 31 18 32 20 33 21 34 20 21 22 35 36 37 38 39 40 1.3662 1.3661 1.3649 1.429 1.3415 1.4588 1.4558 1.0198 1.5374 1.5109 1.0984 1.529 1.0979 1.0987 1.3853 1.3852 1.0965 1.0965 1.395 1.0858 1.3949 1.0862 1.4048 1.4047 1.3948 1.0861 1.3949 1.0861 1.3949 1.087 1.3949 1.0872 1.3948 1.3948 1.4912 1.0861 1.0945 1.0949 1.095 1.0865 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 19 4 4 4 7 7 8 6 6 6 9 9 24 6 6 10 5 5 5 7 7 26 8 8 13 8 8 14 4 4 15 10 10 18 11 11 18 12 12 20 12 12 21 20 20 21 13 13 14 5 5 5 36 36 37 15 15 17 16 16 17 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 19 30 30 7 8 23 8 23 23 9 24 25 24 25 25 10 11 11 7 26 27 26 27 27 13 28 28 14 29 29 15 16 16 18 31 31 18 32 32 20 33 33 21 34 34 21 22 22 14 35 35 36 37 38 37 38 38 17 39 39 17 40 40 2 3 17 3 17 17 118.2689 110.8704 109.6424 109.2664 109.0434 107.957 110.2802 113.9037 107.403 108.2421 112.9915 109.5033 108.9685 109.688 108.7066 106.7871 119.3056 119.3101 121.3843 110.1889 109.8958 110.0049 109.6699 109.1354 107.9072 119.3096 122.3027 118.3716 119.3112 121.2432 119.4454 120.6542 120.7294 118.6164 119.9945 120.0144 119.9903 119.9958 120.0097 119.9945 120.6962 119.9982 119.305 120.6903 120.4755 118.8256 120.011 120.0061 119.9829 120.0046 119.9945 120.0009 109.4374 111.2479 111.5817 107.4516 107.8698 109.1078 119.9902 118.9203 121.0894 119.9958 119.4683 120.5355 105.089 105.5382 113.6404 105.5486 113.6039 112.6401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 19 19 19 30 30 30 9 9 9 30 30 30 4 4 4 8 8 8 23 23 23 4 4 7 7 23 23 6 6 6 24 24 24 25 25 25 6 6 11 11 6 6 10 10 8 8 28 28 8 8 29 29 4 4 16 16 4 4 15 15 10 10 31 31 11 11 32 32 12 12 33 33 12 12 34 34 21 21 22 22 20 20 22 22 20 20 20 21 21 21 4 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 12 12 9 9 9 9 9 9 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 7 8 23 15 16 7 26 27 7 26 27 36 37 38 36 37 38 9 24 25 9 24 25 9 24 25 10 11 10 11 10 11 5 26 27 5 26 27 5 26 27 13 28 13 28 14 29 14 29 18 31 18 31 18 32 18 32 20 33 20 33 21 34 21 34 14 35 14 35 13 35 13 35 17 39 17 39 17 40 17 40 15 39 15 39 16 40 16 40 1 2 3 1 2 3 -147.826 87.9466 -30.1244 -119.9969 60.0456 178.2779 57.3153 -61.3538 57.5453 -63.4172 177.9137 179.3056 60.7223 -61.3852 -59.7394 -178.3228 59.5698 60.8346 -176.582 -60.1121 -178.5189 -55.9356 60.5343 -58.6678 63.9156 -179.6145 31.2294 -148.7419 -90.0233 90.0054 150.6002 -29.3711 -179.4242 -58.3266 59.6853 58.0955 179.1931 -62.7949 -58.3289 62.7687 -179.2193 -179.9705 1.5181 0.0002 -178.5113 179.9799 -0.1509 0.0093 179.8784 -0.0058 -179.6696 178.5643 -1.0995 -0.0132 179.9398 -179.8847 0.0682 -179.9563 -0.2341 0.0021 179.7243 179.9595 1.0379 0.0011 -178.9205 0.0018 -179.8987 179.6657 -0.2348 0.0078 179.9082 -179.9452 -0.0448 0.0011 179.9434 -179.7231 0.2193 -0.0075 -179.7816 178.9317 -0.8424 -0.0074 -179.9485 -179.9603 0.0986 0.0106 179.7823 179.9635 -0.2649 -0.0042 120.0876 -119.9649 -179.9571 -59.8653 60.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11902 LenP2D= 37425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00162 0.00295 0.00337 0.00558 0.00907 0.01089 0.01493 0.01632 0.01973 0.02056 0.02099 0.02114 0.02130 0.02138 0.02153 0.02158 0.02159 0.02162 0.02171 0.02195 0.02197 0.02232 0.02268 0.02285 0.02434 0.02903 0.03722 0.04459 0.04775 0.04803 0.05602 0.06116 0.07004 0.07598 0.08326 0.08603 0.09049 0.10194 0.10870 0.11801 0.12310 0.12783 0.15151 0.15810 0.15901 0.15993 0.15996 0.16000 0.16005 0.16009 0.16016 0.16072 0.16126 0.16216 0.18465 0.19374 0.21327 0.21883 0.21993 0.22022 0.22220 0.22327 0.23118 0.23356 0.23641 0.23787 0.24251 0.24727 0.25326 0.25941 0.26590 0.29285 0.29585 0.31638 0.33173 0.33655 0.33931 0.34103 0.34119 0.34226 0.34256 0.34271 0.34368 0.34548 0.34990 0.35183 0.35239 0.35267 0.35270 0.35285 0.35318 0.35364 0.35647 0.37130 0.38014 0.39121 0.40813 0.42316 0.42367 0.43077 0.44389 0.44701 0.45049 0.46061 0.46388 0.46522 0.47004 0.47188 0.47950 0.48403 0.51468 0.51950 0.55836 RFO step: Lambda=-3.27588150D-08. 1 2 0.00068959 0.00000023 0.00000011 0.00000006 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 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 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 2.68284 2.67742 2.70552 2.81895 2.63903 2.79291 2.78808 1.94508 2.90992 2.88429 2.10037 2.91112 2.08907 2.09496 2.67660 2.67695 2.11100 2.09693 2.66864 2.07031 2.67008 2.07486 2.68291 2.68149 2.67313 2.07062 2.67221 2.07049 2.65090 2.06669 2.66235 2.06376 2.68096 2.67012 2.82419 2.07034 2.08689 2.09011 2.11252 2.06803 2.06789 2.08496 1.99796 1.94085 1.95218 1.83420 1.95091 1.88916 1.95963 1.90685 1.92003 1.98230 1.89714 1.88844 1.90074 1.92583 1.86567 2.10986 2.09053 2.08179 1.92133 1.97794 1.87887 1.91114 1.90811 1.86447 2.09906 2.08263 2.10136 2.10315 2.09085 2.08918 2.00597 2.18099 2.09622 2.09911 2.09104 2.09303 2.09453 2.09302 2.09561 2.09592 2.07168 2.11558 2.08454 2.11521 2.08302 2.09197 2.08943 2.10116 2.08870 2.09763 2.09685 1.91390 1.90989 1.99755 1.87594 1.88788 1.87464 2.09428 2.09384 2.09504 2.10340 2.08756 2.09209 1.86171 1.83176 1.97055 1.83774 1.97413 1.97590 -2.85596 1.29714 -0.82009 3.05821 -0.07805 -3.07971 1.05661 -1.00125 0.97000 -1.17687 3.04846 -3.10902 1.12053 -0.98416 -0.88131 -2.93494 1.24355 1.15269 -3.01179 -0.99180 -3.00609 -0.88738 1.13260 -0.87103 1.24768 -3.01552 0.61154 -2.57844 -1.44481 1.64840 2.71081 -0.47917 3.12227 -0.97537 1.06177 1.00558 -3.09206 -1.05492 -1.03712 1.14843 -3.09762 3.09485 -0.06450 0.00140 3.12524 -3.08941 0.04947 0.00458 -3.13973 -0.00608 3.13324 -3.12972 0.00960 -0.00589 -3.14139 3.13841 0.00291 -3.12742 0.01084 0.00912 -3.13580 3.12457 -0.04833 -0.01143 3.09885 0.00477 3.14114 -3.13456 0.00181 0.00119 -3.13517 3.13669 0.00032 -0.00229 -3.13578 -3.14047 0.00923 0.00702 3.13136 -3.10385 0.02049 -0.00214 3.13134 3.10170 -0.04800 -0.00025 -3.12455 -3.10384 0.05505 0.62692 2.74320 -1.45131 -2.55263 -0.43634 1.65233 0.00008 0.00001 -0.00006 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00004 -0.00010 -0.00008 0.00003 0.00001 0.00010 0.00001 0.00003 0.00000 0.00011 -0.00015 0.00000 -0.00003 -0.00001 -0.00008 -0.00011 -0.00009 0.00009 0.00009 0.00008 0.00016 0.00016 0.00016 -0.00010 -0.00011 -0.00010 -0.00003 -0.00004 -0.00003 -0.00011 -0.00011 -0.00010 -0.00051 -0.00052 -0.00052 -0.00054 -0.00045 -0.00047 -0.00009 -0.00006 -0.00006 -0.00008 -0.00005 -0.00005 -0.00009 -0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00001 -0.00003 0.00005 -0.00014 -0.00017 0.00010 0.00008 0.00015 0.00029 -0.00013 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00007 0.00004 -0.00001 -0.00004 -0.00007 -0.00007 -0.00004 -0.00005 0.00012 0.00010 -0.00002 -0.00004 0.00006 0.00006 -0.00004 -0.00003 -0.00009 -0.00007 0.00001 0.00003 0.00043 0.00043 0.00056 0.00034 0.00033 0.00046 0.00027 0.00000 -0.00019 -0.00009 0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 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-0.00013 -0.00012 -0.00011 -0.00019 -0.00018 -0.00017 -0.00026 -0.00030 -0.00026 -0.00030 -0.00020 -0.00024 0.00003 0.00004 0.00004 0.00001 0.00003 0.00003 0.00001 0.00002 0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00007 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00000 -0.00002 0.00004 -0.00022 -0.00020 0.00001 0.00002 0.00025 0.00021 0.00000 -0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00006 0.00003 -0.00001 -0.00004 -0.00005 -0.00003 -0.00006 -0.00005 0.00004 -0.00003 0.00007 0.00001 0.00008 0.00007 0.00031 0.00029 -0.00008 -0.00001 -0.00030 -0.00023 0.00034 0.00020 0.00041 0.00056 0.00042 0.00063 2.68311 2.67743 2.70533 2.81886 2.63910 2.79292 2.78808 1.94507 2.90994 2.88432 2.10039 2.91111 2.08907 2.09496 2.67660 2.67695 2.11101 2.09693 2.66865 2.07031 2.67007 2.07487 2.68294 2.68145 2.67313 2.07062 2.67223 2.07049 2.65088 2.06669 2.66238 2.06375 2.68103 2.67006 2.82420 2.07034 2.08689 2.09012 2.11252 2.06803 2.06790 2.08501 1.99799 1.94087 1.95222 1.83420 1.95100 1.88915 1.95955 1.90684 1.92003 1.98232 1.89714 1.88842 1.90074 1.92582 1.86568 2.10984 2.09055 2.08180 1.92131 1.97794 1.87885 1.91117 1.90812 1.86445 2.09906 2.08263 2.10136 2.10314 2.09085 2.08920 2.00592 2.18099 2.09627 2.09911 2.09104 2.09304 2.09454 2.09303 2.09560 2.09590 2.07166 2.11562 2.08451 2.11523 2.08303 2.09200 2.08929 2.10128 2.08870 2.09764 2.09684 1.91389 1.90989 1.99755 1.87594 1.88788 1.87464 2.09425 2.09388 2.09503 2.10340 2.08763 2.09202 1.86169 1.83170 1.97040 1.83781 1.97412 1.97606 -2.85636 1.29679 -0.82050 3.05831 -0.07818 -3.07966 1.05663 -1.00120 0.96995 -1.17695 3.04840 -3.10885 1.12071 -0.98400 -0.88104 -2.93467 1.24381 1.15249 -3.01198 -0.99198 -3.00622 -0.88750 1.13249 -0.87121 1.24750 -3.01569 0.61128 -2.57874 -1.44507 1.64810 2.71061 -0.47941 3.12230 -0.97533 1.06181 1.00560 -3.09203 -1.05489 -1.03711 1.14845 -3.09759 3.09481 -0.06456 0.00141 3.12522 -3.08934 0.04950 0.00461 -3.13974 -0.00609 3.13323 -3.12971 0.00961 -0.00595 -3.14139 3.13839 0.00295 -3.12764 0.01064 0.00912 -3.13578 3.12482 -0.04812 -0.01143 3.09882 0.00474 3.14114 -3.13458 0.00182 0.00125 -3.13515 3.13668 0.00028 -0.00234 -3.13581 -3.14054 0.00918 0.00705 3.13133 -3.10378 0.02050 -0.00206 3.13141 3.10201 -0.04771 -0.00033 -3.12456 -3.10414 0.05482 0.62726 2.74340 -1.45090 -2.55206 -0.43593 1.65296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000010 0.002704 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.798948e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 20 21 22 22 22 6 12 9 19 30 7 8 23 9 24 25 10 11 26 27 13 28 14 29 15 16 18 31 18 32 20 33 21 34 20 21 22 35 36 37 38 39 40 1.4197 1.4168 1.4317 1.4917 1.3965 1.4779 1.4754 1.0293 1.5399 1.5263 1.1115 1.5405 1.1055 1.1086 1.4164 1.4166 1.1171 1.1096 1.4122 1.0956 1.4129 1.098 1.4197 1.419 1.4146 1.0957 1.4141 1.0957 1.4028 1.0936 1.4089 1.0921 1.4187 1.413 1.4945 1.0956 1.1043 1.106 1.1179 1.0944 1.0943 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 9 9 19 4 4 4 7 7 8 6 6 6 9 9 24 6 6 10 5 5 5 7 7 26 8 8 13 8 8 14 4 4 15 10 10 18 11 11 18 12 12 20 12 12 21 20 20 21 13 13 14 5 5 5 36 36 37 15 15 17 16 16 17 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 19 30 30 7 8 23 8 23 23 9 24 25 24 25 25 10 11 11 7 26 27 26 27 27 13 28 28 14 29 29 15 16 16 18 31 31 18 32 32 20 33 33 21 34 34 21 22 22 14 35 35 36 37 38 37 38 38 17 39 39 17 40 40 2 3 17 3 17 17 119.4597 114.4748 111.2026 111.8518 105.092 111.7788 108.2406 112.2787 109.2543 110.0094 113.5771 108.6982 108.1995 108.9044 110.3422 106.8948 120.8862 119.7786 119.278 110.0839 113.3275 107.6511 109.5 109.3268 106.8262 120.2673 119.3259 120.399 120.5015 119.7969 119.7015 114.9334 124.9615 120.1045 120.2704 119.8076 119.9219 120.0079 119.9213 120.0699 120.0872 118.6986 121.2139 119.4352 121.1926 119.3481 119.8611 119.7156 120.3877 119.6735 120.1853 120.1405 109.6587 109.4287 114.4512 107.4834 108.1674 107.4089 119.9933 119.968 120.0371 120.5159 119.6085 119.8682 106.6682 104.9521 112.904 105.2945 113.1092 113.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 19 19 19 30 30 30 9 9 9 30 30 30 4 4 4 8 8 8 23 23 23 4 4 7 7 23 23 6 6 6 24 24 24 25 25 25 6 6 11 11 6 6 10 10 8 8 28 28 8 8 29 29 4 4 16 16 4 4 15 15 10 10 31 31 11 11 32 32 12 12 33 33 12 12 34 34 21 21 22 22 20 20 22 22 20 20 20 21 21 4 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 12 12 9 9 9 9 9 9 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 7 8 23 15 16 7 26 27 7 26 27 36 37 38 36 37 38 9 24 25 9 24 25 9 24 25 10 11 10 11 10 11 5 26 27 5 26 27 5 26 27 13 28 13 28 14 29 14 29 18 31 18 31 18 32 18 32 20 33 20 33 21 34 21 34 14 35 14 35 13 35 13 35 17 39 17 39 17 40 17 40 15 39 15 39 16 40 16 40 1 2 3 1 2 -163.6345 74.3207 -46.9878 175.2225 -4.4721 -176.4546 60.5391 -57.3676 55.5768 -67.4295 174.6638 -178.1337 64.2019 -56.3881 -50.4952 -168.1595 71.2504 66.0444 -172.5629 -56.8261 -172.236 -50.8434 64.8934 -49.9061 71.4866 -172.7767 35.0386 -147.7338 -82.7812 94.4463 155.3179 -27.4545 178.893 -55.8844 60.8349 57.6156 -177.1618 -60.4425 -59.4226 65.8 -177.4807 177.3217 -3.6958 0.0804 179.0629 -177.0101 2.8345 0.2622 -179.8932 -0.3486 179.5217 -179.32 0.5502 -0.3375 -179.9885 179.8178 0.1667 -179.1882 0.6211 0.5225 -179.6683 179.0249 -2.769 -0.6549 177.5512 0.2732 179.9738 -179.5969 0.1037 0.0685 -179.6323 179.719 0.0182 -0.1314 -179.667 -179.9358 0.5286 0.4021 179.4135 -177.8374 1.1739 -0.1226 179.4126 177.7145 -2.7503 -0.0145 -179.0234 -177.8369 3.1542 35.9198 157.1739 -83.154 -146.2547 -25.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.1832095999998 AuxInfo=1/0/N:19,18,13,14,10,11,20,21,15,16,7,9,8,17,12,6,22,1,2,3,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:40FFFONCCC3CC3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s8;s8;s4;s10;s11;s12;s12;;s13s14;s5;s15s17;s16s17;s1s2s3s17;s6;s7;s7;s9;s9;s10;s11;s5;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168918 0.000000 2.174513 2.174608 0.000000 6.314951 6.313904 6.294921 0.000000 10.166984 9.739013 9.505575 4.276073 0.000000 7.202723 6.866008 7.184267 1.429010 3.832131 0.000000 8.575036 8.224357 8.357124 2.416471 2.450601 1.537398 0.000000 7.422240 7.200307 7.814654 2.378302 5.005726 1.510932 2.555190 0.000000 8.749367 8.307061 8.155694 2.952518 1.458762 2.556923 1.529022 3.914316 0.000000 7.443881 7.610348 8.102862 2.722760 5.719130 2.500199 3.367975 1.385303 4.721939 0.000000 7.970416 7.474689 8.417034 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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 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 C 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 H 1S|2S|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 1.13097 0.86128 1.02817 0.89983 1.34147 1.28068 1.31580 0.44672 0.41430 0.43530 1.13098 0.86128 1.02820 0.90377 1.40460 1.38246 1.14819 0.48387 0.48255 0.32472 1.13098 0.86128 1.02823 0.90326 1.34221 1.19086 1.40268 0.44436 0.35295 0.49302 1.13212 0.85957 0.92657 0.90087 1.00165 1.33109 1.17282 0.14727 0.46640 0.34688 1.15936 0.83096 0.83975 0.74679 1.02960 0.91932 1.10299 0.27288 0.07493 0.28285 1.17437 0.81384 0.73971 0.64141 0.84045 0.91568 0.82404 0.06732 0.05583 0.11191 1.17426 0.81408 0.72780 0.61462 0.87823 0.86486 0.93811 0.13920 0.06904 0.20556 1.17433 0.81382 0.75822 0.36038 0.78700 0.90160 0.93594 0.19171 -0.17555 -0.23798 1.17428 0.81421 0.73288 0.60913 0.84255 0.86371 0.94753 0.08473 0.05495 0.26795 1.17432 0.81397 0.75175 0.53107 0.77288 0.92893 0.94339 0.22565 0.05208 0.20067 1.17432 0.81401 0.75080 0.53778 0.78103 0.92794 0.93754 0.23860 0.10563 0.18240 1.17437 0.81391 0.77807 0.26269 0.80066 0.87819 0.88918 -0.03718 0.02470 0.02910 1.17438 0.81409 0.75533 0.51408 0.76074 0.92664 0.93826 0.23072 0.02362 0.09969 1.17438 0.81410 0.75605 0.50999 0.76342 0.92292 0.93856 0.23406 0.02644 0.09381 1.17433 0.81402 0.75280 0.53226 0.92279 0.84146 0.87518 0.02986 0.17696 0.21416 1.17431 0.81403 0.75106 0.51836 0.92545 0.85538 0.86532 0.09366 0.20881 0.18324 1.17421 0.81406 0.75358 0.38694 0.87004 0.89563 0.89850 -0.07696 0.01854 -0.01509 1.17438 0.81413 0.75576 0.52108 0.76793 0.94076 0.91720 0.23277 0.14956 -0.02734 1.17423 0.81437 0.73528 0.67288 0.94497 0.81072 0.94916 0.22406 0.08981 0.23376 1.17435 0.81401 0.75273 0.56103 0.93258 0.84695 0.85169 0.09420 0.19367 0.15813 1.17435 0.81399 0.75363 0.53693 0.92431 0.84449 0.86276 0.06470 0.15404 0.18512 1.17470 0.81376 0.82307 0.26099 0.93043 0.70969 0.71625 0.11372 0.09730 0.10007 0.52170 0.27279 0.51252 0.24591 0.51564 0.27397 0.52024 0.26049 0.52139 0.27721 0.51782 0.21549 0.52083 0.23613 0.51300 0.24014 0.52102 0.24577 0.52057 0.24669 0.51545 0.23612 0.51722 0.23419 0.52024 0.24447 0.51743 0.25133 0.51714 0.25593 0.52002 0.28475 0.51532 0.21675 0.51677 0.22454 3.8637 0.1055 -0.5008 3.8975 -155.2811 -117.6246 -121.2557 -0.8732 -0.9845 2.3704 -23.8940 13.7625 10.1315 -0.8732 -0.9845 2.3704 31.1776 -37.8632 -1.8287 15.1592 -20.3639 -33.8509 -4.5752 -20.6743 -6.1035 -29.2503 -8398.6022 -3475.8221 -634.0166 -85.3201 -96.2126 -128.0263 -20.8817 12.8497 0.3212 -1823.8854 -1324.1570 -685.6203 -87.6971 -53.2345 -64.5758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1832095999998 AuxInfo=1/0/N:19,18,13,14,10,11,20,21,15,16,7,9,8,17,12,6,22,1,2,3,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:40FFFONCCC3CC3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s8;s8;s4;s10;s11;s12;s12;;s13s14;s5;s15s17;s16s17;s1s2s3s17;s6;s7;s7;s9;s9;s10;s11;s5;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275271 0.000000 2.261453 2.264360 0.000000 6.391794 6.439771 6.372736 0.000000 10.375481 10.439113 9.922565 4.301472 0.000000 7.496922 7.158068 7.286663 1.491723 3.864246 0.000000 8.767434 8.605911 8.537930 2.406777 2.474088 1.539862 0.000000 7.766806 7.235620 7.816223 2.498869 5.015353 1.526302 2.546140 0.000000 9.009520 8.979390 8.522044 2.981721 1.477944 2.577198 1.540497 3.926622 0.000000 7.697503 7.404977 8.149666 2.918485 5.723507 2.560329 3.334988 1.416398 4.767357 0.000000 8.506036 7.614306 8.385318 3.749375 5.743600 2.546357 3.424943 1.416579 4.728208 2.444456 0.000000 5.054647 5.058381 5.029485 1.396516 5.547744 2.494913 3.716424 3.176485 4.149974 3.523049 4.227948 0.000000 8.372527 7.928213 8.988523 4.303581 6.931760 3.856553 4.575077 2.452917 6.069309 1.412184 2.821006 4.736097 0.000000 9.128411 8.131707 9.209495 4.908603 6.946879 3.849751 4.640956 2.456607 6.038531 2.826482 1.412944 5.286579 2.445627 0.000000 4.235410 4.851123 4.482502 2.374354 6.227835 3.758027 4.736933 4.468061 4.934775 4.539661 5.602064 1.419735 5.706145 6.587921 0.000000 4.829060 4.216057 4.566778 2.496963 6.414032 2.947973 4.417193 3.261740 4.955781 3.812886 3.887707 1.418985 4.779207 4.845526 2.459696 0.000000 2.429113 2.429625 2.443323 4.216426 8.199737 5.179587 6.503055 5.555985 6.776367 5.747533 6.270053 2.823744 6.598446 7.064996 2.443421 2.450094 0.000000 9.067702 8.281576 9.491772 5.134162 7.473136 4.364500 5.116520 2.839161 6.614944 2.451361 2.448365 5.500662 1.414560 1.414072 6.634919 5.231770 7.214970 0.000000 10.973301 11.119217 10.327186 5.326886 1.475391 5.056354 3.824859 6.340044 2.483518 7.105015 7.032401 6.425752 8.355765 8.292751 6.941893 7.297784 8.870083 8.889513 0.000000 2.860517 3.709413 3.239079 3.674800 7.542875 4.935768 6.048816 5.503963 6.213398 5.555543 6.483895 2.445472 6.562083 7.370513 1.402797 2.834768 1.418704 7.407150 8.170489 0.000000 3.670709 2.819894 3.342230 3.755114 7.698866 4.354406 5.804962 4.585047 6.231461 4.984196 5.084546 2.441986 5.780292 5.874104 2.823493 1.408853 1.412964 6.189682 8.475397 2.450580 0.000000 1.419700 1.416832 1.431700 5.709415 9.629270 6.646660 7.984629 6.961444 8.206177 7.118152 7.567751 4.317612 7.846580 8.263708 3.807392 3.818597 1.494499 8.394362 10.222768 2.519572 2.523167 0.000000 7.460583 6.889697 6.931838 2.120974 4.123062 1.111467 2.176077 2.173915 2.747629 3.436804 2.671413 2.687858 4.607018 4.071022 4.012166 2.750560 5.050843 4.863834 5.122940 5.018296 4.084662 6.446486 0.000000 9.641494 9.292027 9.350639 3.372297 2.693547 2.164424 1.105486 2.709020 2.167658 3.614598 3.167643 4.599558 4.629108 4.287723 5.733506 5.076900 7.324511 4.911298 4.067119 7.001246 6.479179 8.789273 2.571164 0.000000 8.918821 8.965791 8.946956 2.587846 2.731426 2.160215 1.108607 2.813653 2.188492 3.113825 3.898501 3.976168 4.323921 4.918752 4.807910 4.875694 6.796098 5.096823 4.138761 6.181507 6.236905 8.290186 3.078484 1.778604 0.000000 8.254320 8.443259 7.809600 2.608477 2.177099 2.798396 2.184012 4.254879 1.117093 4.941866 5.247729 3.640246 6.325872 6.568463 4.157724 4.642906 6.139986 7.031218 2.812322 5.424928 5.804513 7.540349 3.011555 3.092336 2.564430 0.000000 9.102262 8.862411 8.355194 3.433784 2.100046 2.831390 2.176218 4.193605 1.109647 5.270020 4.733171 4.374339 6.528582 6.103627 5.264109 4.919257 6.794303 6.886402 2.696982 6.413582 6.135564 8.162844 2.547631 2.498831 3.100020 1.787975 0.000000 7.349006 7.384995 7.959298 2.593957 5.574335 2.760313 3.374413 2.174040 4.657443 1.095559 3.434998 3.255913 2.181804 3.921970 3.996060 3.906633 5.534056 3.445936 6.906909 5.091856 5.024729 6.923261 3.769866 3.914497 2.897878 4.629693 5.326179 0.000000 8.805337 7.769684 8.398815 4.080139 5.610729 2.746100 3.533028 2.181293 4.589431 3.440480 1.097971 4.519137 3.918970 2.176993 5.937212 4.051586 6.478946 3.441300 6.774304 6.779630 5.216603 7.739503 2.443823 3.151073 4.263073 5.198824 4.344239 4.342572 0.000000 10.533286 10.746853 10.289691 4.410964 1.029290 4.123318 2.665528 5.131577 2.084254 5.595419 5.994964 5.734041 6.764522 7.096821 6.310832 6.732140 8.449215 7.438273 2.089662 7.678330 8.029476 9.900976 4.620820 2.960335 2.483328 2.544262 2.973400 5.316456 6.039390 0.000000 8.566885 8.302175 9.435633 4.951476 7.629554 4.733990 5.366803 3.443769 6.837674 2.175599 3.916710 5.333143 1.095724 3.439009 6.102878 5.484348 7.027189 2.178966 9.057446 6.903919 6.368907 8.210743 5.565078 5.492302 4.935244 7.010138 7.400352 2.511253 5.014671 7.340889 0.000000 9.844225 8.645651 9.807036 5.865671 7.651238 4.722410 5.464122 3.447291 6.786596 3.922132 2.177451 6.183607 3.440031 1.095658 7.516596 5.586417 7.791673 2.180063 8.951127 8.226482 6.519723 8.908655 4.763075 4.972981 5.839737 7.393755 6.722439 5.017602 2.503496 7.876115 4.346437 0.000000 4.913742 5.829495 5.291192 2.552194 5.902786 4.040951 4.701753 4.859067 4.773726 4.800584 6.126811 2.168621 6.023504 7.129790 1.093646 3.440949 3.443675 7.088117 6.559871 2.180370 3.916893 4.697356 4.466806 5.772154 4.586514 3.877522 5.282095 4.060347 6.508511 5.854332 6.326791 8.116163 0.000000 5.771361 4.843818 5.398195 2.793213 6.301190 2.652386 4.170119 2.710205 4.869888 3.527874 3.000771 2.193486 4.376585 3.970654 3.456339 1.092094 3.433322 4.568236 7.266465 3.926359 2.164652 4.686519 2.279988 4.613397 4.757320 4.804760 4.719892 3.919306 3.059083 6.683669 5.229161 4.617246 4.350008 0.000000 9.743405 8.894391 10.273669 6.198849 8.486622 5.460010 6.172482 3.934733 7.682101 3.444154 3.441874 6.506476 2.181673 2.180753 7.589105 6.174108 8.031639 1.095576 9.916602 8.284144 7.018963 9.122607 5.939033 5.909559 6.104750 8.114491 7.953439 4.351911 4.346422 8.417131 2.511983 2.513171 8.050410 5.512106 0.000000 11.995871 12.189395 11.404393 6.260542 2.119575 5.949987 4.593400 7.131871 3.425633 7.818034 7.797919 7.422889 9.006268 8.986731 7.916305 8.328232 9.918676 9.538795 1.104336 9.173977 9.532407 11.282899 6.092974 4.700943 4.756986 3.805548 3.707667 7.605882 7.567973 2.388123 9.660366 9.625079 7.463584 8.273162 10.526716 0.000000 11.137569 11.106290 10.283569 5.655293 2.117949 5.234899 4.151399 6.537547 2.775987 7.478539 7.053862 6.645623 8.712892 8.349965 7.261615 7.342089 8.967690 9.103707 1.106040 8.410314 8.480800 10.275141 5.069343 4.258399 4.707821 3.219719 2.523420 7.408062 6.628349 2.984636 9.506905 8.906472 7.020254 7.225269 10.134063 1.782356 0.000000 10.487184 10.815955 9.845949 5.267164 2.189031 5.303314 4.242419 6.691043 2.798942 7.380322 7.523015 6.245255 8.704100 8.824774 6.544650 7.220613 8.519368 9.355950 1.117898 7.713947 8.294114 9.815963 5.380496 4.726280 4.478545 2.667787 3.080075 7.049114 7.314557 2.590623 9.354193 9.550329 6.068977 7.352115 10.409763 1.799748 1.792450 0.000000 2.571070 4.059362 3.286339 4.541559 8.207129 5.893204 6.893161 6.493959 6.956566 6.436943 7.531468 3.437872 7.423545 8.396072 2.167747 3.929090 2.182807 8.349805 8.739410 1.094356 3.442340 2.730435 6.026168 7.894672 6.936079 6.069090 7.214396 5.857827 7.853340 8.281912 7.660146 9.274298 2.516258 5.020556 9.199122 9.710543 9.036016 8.170805 0.000000 3.997858 2.483501 3.466714 4.656869 8.462184 5.015512 6.511536 5.071131 6.987259 5.543059 5.291497 3.433590 6.160481 5.942683 3.917692 2.169266 2.175759 6.349528 9.242919 3.442003 1.094280 2.735837 4.610424 7.060830 7.023600 6.665071 6.774838 5.751590 5.331056 8.854293 6.784320 6.430239 5.011086 2.484834 7.087297 10.307365 9.155497 9.126273 4.346327 0.000000 0.3264792 0.1341119 0.1036208 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11768 LenP2D= 36893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.76D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1086.39296976764 -1086.50179622114 -0.108826453496 -1086.75049455114 -0.248698330001 -1086.75911961637 -0.008625065226 -1086.76336772327 -0.004248106899 -1086.76405692149 -0.000689198222 -1086.76409514616 -0.000038224671 -1086.76409904920 -0.000003903041 -1086.76407844972 0.000020599476 -1086.76407879881 -0.000000349081 -1086.76407875628 0.000000042525 -1086.76407897222 -0.000000215943 -1086.76407898116 -0.000000008938 -1086.76407898153 -0.000000000371 -1086.76407898157 -0.000000000033 -1086.76407898161 -0.000000000042 -1086.76407898 16 1.083115264485e+03 -6.060185902793e+03 2.132877294792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52010319e+00 4.15220205e-02 -1.97046270e-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 9 9 9 8 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 -0.014654391 -0.029188848 -0.028151396 -0.004026928 -0.011334508 0.045945651 -0.019401121 0.043991625 -0.005830479 0.023091370 0.014784206 -0.033959316 0.005865297 -0.001346369 0.011533770 0.021891242 -0.001023943 0.016804980 -0.003644925 -0.001724458 -0.004165723 -0.002643773 0.026898453 0.002174230 0.001460901 -0.011337930 -0.000849919 0.002892285 -0.010069841 -0.017892648 0.003058405 -0.006839830 0.012955655 -0.036059623 -0.004129133 0.008751185 0.000470532 -0.005490174 -0.009105955 0.003548750 -0.006115837 0.011095738 0.004332874 -0.004354350 -0.009785490 -0.001238987 0.007218178 0.008404138 -0.009663867 -0.005964857 -0.001090444 0.002383727 -0.013714493 -0.000175365 0.009676133 0.007320783 -0.000126999 0.000872745 -0.004538689 -0.008071255 0.001538786 0.007528406 0.007488139 0.027183930 -0.001621557 -0.008679652 -0.004932037 0.003041000 0.007035809 0.002085107 -0.001380364 0.003819067 0.002660575 -0.003491016 -0.005798744 -0.013721050 0.000030152 -0.006716623 -0.001503085 0.004129562 0.007206634 -0.002785965 0.006819784 -0.001911138 -0.000965220 0.004865876 0.005522534 0.007244369 -0.005068543 -0.005931289 -0.000050041 -0.003458997 -0.005755569 0.001203026 -0.003535371 0.005555935 0.004393472 -0.002164606 -0.002299113 0.004313189 0.003304988 0.001985410 0.001014743 -0.006662909 0.000087802 0.005311137 0.004930946 -0.000187913 -0.002923562 0.000385520 0.005141732 -0.011204158 0.008740032 -0.007390781 -0.004211938 -0.002734417 -0.001426668 -0.002861927 0.003301526 0.003794070 0.045945651 0.011390933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1086.79429131369 -1086.79435875139 -0.000067437699 -1086.79441817555 -0.000059424163 -1086.79441166006 0.000006515496 -1086.79441998094 -0.000008320885 -1086.79441999654 -0.000000015594 -1086.79442012115 -0.000000124616 -1086.79442012262 -0.000000001468 -1086.79442012284 -0.000000000219 -1086.79442012289 -0.000000000045 -1086.79442012 10 1.081538840282e+03 -5.989718003325e+03 2.098739289693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -24.297790 -24.295731 -24.288078 -18.807787 -13.982346 -10.143914 -9.986230 -9.980066 -9.939389 -9.933296 -9.932400 -9.928978 -9.924937 -9.922941 -9.922553 -9.920261 -9.919365 -9.917967 -9.917592 -9.916015 -9.912423 -9.907925 -1.177352 -1.105133 -1.095169 -0.984271 -0.821181 -0.805037 -0.791740 -0.743759 -0.713938 -0.701282 -0.686949 -0.685415 -0.642336 -0.620190 -0.589631 -0.575321 -0.565664 -0.558371 -0.548606 -0.530738 -0.512186 -0.505973 -0.504024 -0.492388 -0.473995 -0.440896 -0.440850 -0.426382 -0.420992 -0.410223 -0.404695 -0.402923 -0.397531 -0.392654 -0.386950 -0.383467 -0.379607 -0.378798 -0.367262 -0.363936 -0.356026 -0.349215 -0.348484 -0.341229 -0.333695 -0.332970 -0.329019 -0.326919 -0.321066 -0.316129 -0.312830 -0.309863 -0.295085 -0.287505 -0.249521 -0.238681 -0.233027 -0.217153 -0.167870 -0.065294 -0.059585 -0.051604 -0.050685 0.037524 0.041146 0.048402 0.051660 0.059633 0.075791 0.082050 0.084630 0.088291 0.099958 0.114291 0.115207 0.116382 0.122255 0.130501 0.135880 0.138013 0.143107 0.145951 0.148346 0.153511 0.157910 0.166112 0.170716 0.176759 0.180513 0.185747 0.189198 0.200506 0.203562 0.206456 0.219796 0.227130 0.229405 0.243416 0.245027 0.249571 0.256218 0.261574 0.264673 0.273012 0.285441 0.288154 0.290851 0.300092 0.303477 0.316299 0.319404 0.324945 0.329073 0.331304 0.339027 0.340185 0.349856 0.351050 0.357537 0.358149 0.365261 0.368530 0.373544 0.379504 0.387551 0.390024 0.398012 0.401233 0.405357 0.416117 0.419630 0.421754 0.425404 0.436256 0.446497 0.452367 0.462655 0.474253 0.481366 0.489149 0.499419 0.516948 0.538267 0.550038 0.558459 0.576451 0.588553 0.604904 0.609965 0.616824 0.624778 0.640225 0.647414 0.652515 0.663690 0.689418 0.717016 0.724016 0.735202 0.753780 0.768108 0.783945 0.795432 0.826033 0.835272 0.839160 0.860453 0.870188 0.883875 0.900660 0.912106 0.918258 0.925655 0.937687 0.946696 0.955327 0.963094 0.981727 0.996950 0.998932 1.020095 1.032576 1.035042 1.041219 1.051087 1.060650 1.067862 1.075898 1.089289 1.095661 1.130713 1.132100 1.141478 1.152120 1.184278 1.187777 1.201935 1.208685 1.222902 1.245338 1.276473 1.309806 1.354011 1.378044 1.383199 1.473433 1.493843 1.544152 1.794551 1.837988 1.850710 2.178913 22.223806 22.323307 22.404806 22.496771 22.524647 22.541849 22.545819 22.558109 22.574338 22.614616 22.620053 22.647858 22.673936 22.676526 22.704285 22.763538 22.767807 31.498968 41.575807 52.915679 52.937290 53.065660 37.166766 37.166870 37.167302 29.115551 22.049725 15.965176 15.956722 15.958560 15.953412 15.954512 15.954898 15.954271 15.954111 15.954148 15.958991 15.954684 15.955932 15.955654 15.956247 15.954512 15.958651 15.955741 3.300776 3.871859 3.885070 2.512732 1.749304 1.566988 1.516614 1.615919 1.833399 1.620228 1.605615 1.569607 1.922297 2.100275 1.531105 1.540819 1.824318 1.603045 1.418624 1.580118 1.398612 2.588288 2.678986 1.580010 1.109359 1.502413 1.270602 1.308642 1.330070 1.461266 1.324281 1.229939 1.272205 1.405820 1.613460 1.542028 3.069929 2.712513 1.291452 1.550561 1.601726 3.039478 2.785871 1.510544 3.360884 2.450520 1.363063 1.378167 1.319265 1.417502 1.441416 1.248210 1.622715 1.912903 1.147877 1.137546 1.235672 1.821877 1.642601 1.855325 1.422341 1.474762 1.390912 3.048405 2.328347 3.051230 3.178913 1.344016 1.502802 1.193478 1.514409 1.330533 1.194709 1.527743 1.917803 1.432385 1.140566 1.291260 1.319525 1.247505 1.331274 1.316431 1.686189 1.537449 1.224358 1.453196 1.174146 1.285252 1.552074 1.238013 1.367978 1.202949 1.602500 1.306491 1.421698 1.493924 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AuxInfo=1/0/N:19,18,13,14,10,11,20,21,15,16,7,9,8,17,12,6,22,1,2,3,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:40FFFONCCC3CC3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s8;s8;s4;s10;s11;s12;s12;;s13s14;s5;s15s17;s16s17;s1s2s3s17;s6;s7;s7;s9;s9;s10;s11;s5;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000003386 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.1832095999998 0 1 AuxInfo=1/0/N:19,18,13,14,10,11,20,21,15,16,7,9,8,17,12,6,22,1,2,3,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:40FFFONCCC3CC3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s8;s8;s4;s10;s11;s12;s12;;s13s14;s5;s15s17;s16s17;s1s2s3s17;s6;s7;s7;s9;s9;s10;s11;s5;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24514.inp" -scrdir="/scratch/" chk=000003386-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 000003386 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 19 19 19 16 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 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000051 0.175938 0.027173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.637218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.6454911253 256 600 256 81 81 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 40 40 40 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 0 291.1832095999998 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0.000000 5.054646 5.058380 5.029485 1.396516 5.547744 2.494913 3.716424 3.176485 4.149975 3.523049 4.227948 0.000000 8.372527 7.928213 8.988522 4.303581 6.931760 3.856552 4.575077 2.452916 6.069309 1.412184 2.821006 4.736096 0.000000 9.128411 8.131707 9.209495 4.908603 6.946880 3.849751 4.640957 2.456607 6.038532 2.826482 1.412944 5.286579 2.445627 0.000000 4.235410 4.851123 4.482501 2.374354 6.227835 3.758026 4.736933 4.468061 4.934775 4.539661 5.602063 1.419734 5.706145 6.587921 0.000000 4.829059 4.216057 4.566777 2.496963 6.414032 2.947973 4.417194 3.261741 4.955781 3.812887 3.887707 1.418984 4.779207 4.845527 2.459695 0.000000 2.429112 2.429625 2.443323 4.216426 8.199738 5.179588 6.503056 5.555986 6.776367 5.747533 6.270053 2.823744 6.598446 7.064997 2.443422 2.450093 0.000000 9.067702 8.281576 9.491772 5.134162 7.473136 4.364500 5.116520 2.839161 6.614944 2.451361 2.448366 5.500662 1.414560 1.414072 6.634919 5.231771 7.214970 0.000000 10.973299 11.119217 10.327185 5.326885 1.475390 5.056353 3.824858 6.340043 2.483517 7.105014 7.032401 6.425752 8.355764 8.292751 6.941892 7.297784 8.870083 8.889512 0.000000 2.860516 3.709413 3.239078 3.674800 7.542875 4.935767 6.048816 5.503963 6.213398 5.555543 6.483894 2.445471 6.562082 7.370512 1.402797 2.834767 1.418704 7.407150 8.170489 0.000000 3.670708 2.819893 3.342229 3.755114 7.698866 4.354406 5.804963 4.585047 6.231461 4.984197 5.084546 2.441986 5.780292 5.874104 2.823493 1.408853 1.412964 6.189682 8.475397 2.450579 0.000000 1.419699 1.416833 1.431700 5.709415 9.629270 6.646660 7.984629 6.961444 8.206177 7.118152 7.567751 4.317612 7.846580 8.263709 3.807391 3.818597 1.494499 8.394363 10.222767 2.519572 2.523167 0.000000 7.460583 6.889697 6.931838 2.120974 4.123062 1.111467 2.176077 2.173915 2.747630 3.436805 2.671413 2.687859 4.607018 4.071023 4.012166 2.750561 5.050843 4.863834 5.122939 5.018296 4.084663 6.446486 0.000000 9.641493 9.292027 9.350638 3.372296 2.693548 2.164424 1.105485 2.709020 2.167658 3.614598 3.167643 4.599558 4.629108 4.287724 5.733505 5.076900 7.324511 4.911298 4.067119 7.001246 6.479180 8.789273 2.571164 0.000000 8.918821 8.965791 8.946956 2.587846 2.731427 2.160215 1.108607 2.813654 2.188492 3.113826 3.898501 3.976168 4.323921 4.918753 4.807910 4.875694 6.796099 5.096823 4.138760 6.181507 6.236906 8.290186 3.078485 1.778605 0.000000 8.254319 8.443259 7.809600 2.608477 2.177099 2.798396 2.184012 4.254880 1.117093 4.941867 5.247729 3.640246 6.325872 6.568464 4.157723 4.642906 6.139987 7.031218 2.812322 5.424927 5.804514 7.540348 3.011555 3.092336 2.564430 0.000000 9.102261 8.862411 8.355193 3.433784 2.100046 2.831390 2.176218 4.193605 1.109647 5.270020 4.733170 4.374339 6.528582 6.103627 5.264108 4.919258 6.794303 6.886402 2.696981 6.413582 6.135564 8.162844 2.547630 2.498830 3.100020 1.787976 0.000000 7.349006 7.384995 7.959298 2.593957 5.574335 2.760313 3.374413 2.174040 4.657443 1.095559 3.434997 3.255913 2.181804 3.921970 3.996060 3.906633 5.534056 3.445936 6.906908 5.091856 5.024729 6.923261 3.769866 3.914497 2.897877 4.629693 5.326178 0.000000 8.805336 7.769683 8.398814 4.080139 5.610729 2.746100 3.533028 2.181292 4.589431 3.440480 1.097971 4.519136 3.918970 2.176994 5.937211 4.051586 6.478945 3.441300 6.774304 6.779629 5.216603 7.739503 2.443822 3.151073 4.263073 5.198823 4.344239 4.342571 0.000000 10.533286 10.746853 10.289690 4.410964 1.029290 4.123317 2.665528 5.131578 2.084254 5.595419 5.994964 5.734042 6.764521 7.096822 6.310831 6.732140 8.449215 7.438273 2.089662 7.678330 8.029476 9.900975 4.620819 2.960335 2.483328 2.544262 2.973400 5.316455 6.039390 0.000000 8.566885 8.302176 9.435633 4.951477 7.629554 4.733990 5.366804 3.443769 6.837675 2.175599 3.916711 5.333144 1.095724 3.439009 6.102879 5.484348 7.027189 2.178966 9.057446 6.903920 6.368908 8.210744 5.565078 5.492302 4.935244 7.010139 7.400352 2.511254 5.014671 7.340889 0.000000 9.844224 8.645650 9.807036 5.865670 7.651239 4.722410 5.464122 3.447290 6.786596 3.922132 2.177451 6.183606 3.440031 1.095657 7.516596 5.586417 7.791673 2.180063 8.951126 8.226481 6.519723 8.908655 4.763075 4.972981 5.839738 7.393755 6.722438 5.017602 2.503497 7.876115 4.346437 0.000000 4.913741 5.829496 5.291191 2.552194 5.902786 4.040951 4.701753 4.859067 4.773726 4.800584 6.126810 2.168621 6.023504 7.129790 1.093646 3.440949 3.443675 7.088117 6.559870 2.180370 3.916892 4.697356 4.466806 5.772154 4.586514 3.877522 5.282094 4.060347 6.508511 5.854331 6.326791 8.116163 0.000000 5.771361 4.843817 5.398194 2.793213 6.301191 2.652387 4.170120 2.710206 4.869888 3.527875 3.000771 2.193486 4.376585 3.970655 3.456339 1.092095 3.433322 4.568237 7.266465 3.926358 2.164652 4.686519 2.279988 4.613397 4.757321 4.804760 4.719892 3.919306 3.059083 6.683670 5.229161 4.617246 4.350008 0.000000 9.743405 8.894391 10.273669 6.198850 8.486623 5.460011 6.172483 3.934733 7.682102 3.444154 3.441875 6.506476 2.181674 2.180753 7.589106 6.174108 8.031639 1.095576 9.916603 8.284144 7.018963 9.122607 5.939033 5.909560 6.104751 8.114492 7.953440 4.351912 4.346422 8.417132 2.511983 2.513171 8.050411 5.512106 0.000000 11.995870 12.189394 11.404392 6.260542 2.119574 5.949987 4.593399 7.131871 3.425633 7.818034 7.797919 7.422889 9.006268 8.986731 7.916304 8.328232 9.918676 9.538795 1.104336 9.173977 9.532408 11.282898 6.092973 4.700943 4.756986 3.805549 3.707666 7.605882 7.567973 2.388123 9.660367 9.625079 7.463584 8.273162 10.526717 0.000000 11.137569 11.106290 10.283569 5.655293 2.117949 5.234900 4.151399 6.537548 2.775987 7.478540 7.053862 6.645624 8.712892 8.349966 7.261614 7.342090 8.967690 9.103707 1.106039 8.410314 8.480801 10.275141 5.069343 4.258399 4.707822 3.219720 2.523421 7.408062 6.628349 2.984636 9.506906 8.906472 7.020254 7.225270 10.134064 1.782355 0.000000 10.487184 10.815956 9.845949 5.267164 2.189030 5.303314 4.242419 6.691043 2.798942 7.380322 7.523014 6.245255 8.704099 8.824775 6.544650 7.220613 8.519368 9.355950 1.117897 7.713947 8.294114 9.815963 5.380495 4.726280 4.478545 2.667787 3.080074 7.049113 7.314557 2.590622 9.354193 9.550329 6.068977 7.352115 10.409763 1.799748 1.792449 0.000000 2.571070 4.059362 3.286338 4.541559 8.207129 5.893204 6.893161 6.493960 6.956566 6.436944 7.531468 3.437872 7.423545 8.396072 2.167748 3.929089 2.182807 8.349806 8.739409 1.094357 3.442339 2.730434 6.026168 7.894671 6.936079 6.069089 7.214396 5.857827 7.853340 8.281912 7.660147 9.274297 2.516258 5.020556 9.199123 9.710543 9.036016 8.170805 0.000000 3.997858 2.483501 3.466714 4.656869 8.462184 5.015512 6.511536 5.071131 6.987259 5.543059 5.291497 3.433589 6.160480 5.942683 3.917692 2.169266 2.175759 6.349528 9.242918 3.442002 1.094280 2.735838 4.610423 7.060830 7.023600 6.665071 6.774837 5.751589 5.331055 8.854293 6.784320 6.430238 5.011085 2.484833 7.087297 10.307364 9.155497 9.126273 4.346327 0.000000 C17H18F3NO 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 0 291.1832095999998 AuxInfo=1/0/N:19,18,13,14,10,11,20,21,15,16,7,9,8,17,12,6,22,1,2,3,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:40FFFONCCC3CC3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s5s7;s8;s8;s4;s10;s11;s12;s12;;s13s14;s5;s15s17;s16s17;s1s2s3s17;s6;s7;s7;s9;s9;s10;s11;s5;s13;s14;s15;s16;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3264792 0.1341119 0.1036208 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= 14196 NPrTT= 72906 LenC2= 11768 LenP2D= 36893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.76D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1086.43846105505 -1086.51324179369 -0.074780738640 -1086.77219606661 -0.258954272922 -1086.78785054690 -0.015654480289 -1086.79308429543 -0.005233748524 -1086.79432207340 -0.001237777974 -1086.79442696292 -0.000104889521 -1086.79443406266 -0.000007099733 -1086.79442481044 0.000009252215 -1086.79442480890 0.000000001543 -1086.79442513070 -0.000000321802 -1086.79442525850 -0.000000127797 -1086.79442527987 -0.000000021374 -1086.79442528105 -0.000000001174 -1086.79442528111 -0.000000000068 -1086.79442528110 0.000000000012 -1086.79442528 16 1.081538856045e+03 -5.989717927980e+03 2.098739155529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588912. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 3.36D+02 1.25D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.09D+02 2.07D+00. 120 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 3.57D-01 8.21D-02. 120 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.13D-04 2.86D-03. 81 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.99D-08 1.56D-05. 8 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.57D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.29D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 572 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.222 7.229 202.026 -5.001 -14.088 162.906 346.594 13.419 335.718 -8.939 -47.293 342.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3595.800S 2017-04-12T16:05:06.000+02:00 -24.29779 -24.29575 -24.28807 -18.80779 -13.98235 -10.14392 -9.98624 -9.98006 -9.93940 -9.93331 -9.93241 -9.92895 -9.92495 -9.92295 -9.92256 -9.92025 -9.91935 -9.91796 -9.91758 -9.91599 -9.91242 -9.90792 -1.17736 -1.10514 -1.09517 -0.98428 -0.82118 -0.80505 -0.79173 -0.74376 -0.71395 -0.70129 -0.68694 -0.68541 -0.64234 -0.62019 -0.58963 -0.57533 -0.56566 -0.55837 -0.54860 -0.53074 -0.51220 -0.50598 -0.50403 -0.49239 -0.47399 -0.44090 -0.44085 -0.42638 -0.42100 -0.41022 -0.40469 -0.40292 -0.39754 -0.39265 -0.38695 -0.38346 -0.37961 -0.37881 -0.36726 -0.36394 -0.35603 -0.34922 -0.34849 -0.34123 -0.33370 -0.33298 -0.32902 -0.32691 -0.32107 -0.31613 -0.31283 -0.30986 -0.29509 -0.28750 -0.24952 -0.23867 -0.23301 -0.21716 -0.16787 -0.06530 -0.05958 -0.05161 -0.05067 0.03751 0.04114 0.04839 0.05165 0.05963 0.07579 0.08205 0.08462 0.08829 0.09995 0.11429 0.11520 0.11638 0.12227 0.13051 0.13587 0.13800 0.14310 0.14597 0.14834 0.15351 0.15791 0.16611 0.17071 0.17677 0.18052 0.18575 0.18920 0.20052 0.20357 0.20646 0.21981 0.22714 0.22940 0.24345 0.24503 0.24955 0.25622 0.26158 0.26467 0.27302 0.28546 0.28816 0.29084 0.30009 0.30349 0.31634 0.31946 0.32496 0.32909 0.33132 0.33900 0.34022 0.34982 0.35105 0.35753 0.35813 0.36529 0.36855 0.37354 0.37953 0.38760 0.39001 0.39794 0.40123 0.40536 0.41611 0.41962 0.42173 0.42538 0.43625 0.44650 0.45239 0.46267 0.47425 0.48141 0.48915 0.49942 0.51694 0.53827 0.55003 0.55848 0.57646 0.58855 0.60490 0.60996 0.61682 0.62481 0.64033 0.64743 0.65254 0.66369 0.68944 0.71704 0.72406 0.73522 0.75378 0.76810 0.78395 0.79542 0.82602 0.83527 0.83915 0.86046 0.87019 0.88386 0.90067 0.91210 0.91825 0.92565 0.93771 0.94665 0.95531 0.96309 0.98173 0.99695 0.99895 1.02006 1.03257 1.03507 1.04121 1.05110 1.06068 1.06786 1.07590 1.08928 1.09566 1.13073 1.13210 1.14149 1.15213 1.18428 1.18779 1.20192 1.20869 1.22292 1.24536 1.27648 1.30980 1.35407 1.37809 1.38320 1.47345 1.49384 1.54413 1.79452 1.83802 1.85068 2.17887 22.22379 22.32332 22.40479 22.49678 22.52464 22.54185 22.54583 22.55810 22.57434 22.61461 22.62005 22.64787 22.67395 22.67652 22.70428 22.76352 22.76782 31.49896 41.57580 52.91568 52.93728 53.06565 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 F F F O 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 -0.170819 -0.170244 -0.172294 -0.294475 -0.292655 -0.186623 -0.448133 0.464495 -0.364348 -0.370003 -0.440036 0.402557 -0.229777 -0.222172 -0.397265 -0.315794 0.282497 -0.238786 -0.626278 -0.308108 -0.356436 0.255462 0.205384 0.242014 0.212047 0.215192 0.199092 0.258203 0.236524 0.251910 0.228973 0.229140 0.259426 0.266919 0.232138 0.222959 0.226091 0.192218 0.261128 0.259874 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 F F F O N C C C C C C C C C C C C C C C C C -0.170819 -0.170244 -0.172294 -0.294475 -0.040745 0.018761 0.005928 0.464495 0.049936 -0.111800 -0.203511 0.402557 -0.000803 0.006969 -0.137839 -0.048875 0.282497 -0.006648 0.014990 -0.046980 -0.096563 0.255462 0.00000 1.95377142e+00 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