Gaussian 09 GINC-KIMIK2034 CBGUSER 000146089 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 237.1773095999999 0 1 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,2,3,4,5,1/E:(12,13,14)/CRV:10.3,15.1/rA:35SFFFO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s5s14;s2s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32133.inp" -scrdir="/scratch/" chk=000146089.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 000146089 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 32 19 19 19 16 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 0 1 1 1 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 (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 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 12 14 16 16 16 15 7 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 29 30 31 32 33 15 34 35 16 1.8154 1.8074 1.3565 1.3569 1.3568 1.2299 1.5315 1.5304 1.0971 1.0971 1.5301 1.0972 1.097 1.532 1.0966 1.0967 1.5294 1.0967 1.0967 1.5258 1.0975 1.0961 1.5204 1.0963 1.0963 1.0949 1.0953 1.0947 1.0945 1.0947 1.5146 1.094 1.0931 1.5038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 1 1 1 10 10 29 11 11 11 31 31 32 1 1 1 15 15 34 5 5 14 2 2 2 3 3 4 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 31 32 33 32 33 33 15 34 35 34 35 35 14 16 16 3 4 15 4 15 15 98.3547 113.4181 108.9486 109.0217 109.0615 109.4183 106.7568 113.4365 108.7966 109.1614 109.0938 109.3872 106.747 111.2277 109.3958 109.5694 109.7562 109.5957 107.208 111.1994 109.4382 109.5757 109.5207 109.8527 107.1653 110.9293 109.1189 108.6423 109.9761 110.7933 107.289 111.4954 109.8326 109.9065 109.2405 109.0322 107.2317 110.5354 110.049 107.5633 111.595 109.6692 107.2925 111.0072 110.2688 110.9872 108.0811 108.3064 108.084 111.9692 109.215 109.7086 108.1302 107.7648 110.0242 123.8902 120.4218 115.6879 106.8608 106.9896 111.784 106.8539 112.2093 111.805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 1 1 34 34 35 35 5 5 5 14 14 14 1 1 1 1 1 1 6 6 6 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 14 14 14 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 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 16 16 16 16 16 16 10 29 30 15 34 35 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 5 16 5 16 5 16 2 3 4 2 3 4 81.4795 -42.2362 -158.8135 -179.9971 60.2714 -60.3947 176.9646 55.3529 -60.783 55.2972 -66.3145 177.5496 -60.8576 177.5307 61.3949 -179.068 59.5194 -57.7404 -57.4638 -178.8763 63.8639 58.9748 -62.4378 -179.6975 -177.0525 -55.9251 61.3112 -55.6071 65.5203 -177.2434 60.8204 -178.0522 -60.8158 -178.5697 -57.2582 59.4152 -57.3679 63.9436 -179.383 60.118 -178.5705 -61.8971 178.4432 -60.3228 57.4219 57.3642 178.5982 -63.6571 -60.0821 61.1519 178.8965 179.8394 -57.3412 61.4086 59.0332 -178.1473 -59.3976 -59.4094 63.4101 -177.8402 -60.35 179.9 60.1593 178.0719 58.3219 -61.4189 61.1803 -58.5698 -178.3105 -0.5733 179.5379 119.792 -60.0968 -121.3101 58.8012 -179.8903 60.0731 -59.9693 0.0026 -120.034 119.9236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 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= 9591 NPrTT= 47363 LenC2= 7472 LenP2D= 23264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.48D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00200 0.00342 0.00359 0.00366 0.00375 0.00409 0.00480 0.00545 0.00646 0.00694 0.02485 0.03463 0.03466 0.03473 0.03514 0.03549 0.03619 0.04753 0.04802 0.04809 0.04814 0.04819 0.04864 0.04956 0.05309 0.05544 0.05617 0.05897 0.07312 0.08333 0.08348 0.08433 0.08437 0.08443 0.08457 0.10700 0.10812 0.11014 0.11564 0.12211 0.12269 0.12274 0.12281 0.12284 0.12297 0.13916 0.14005 0.15999 0.16002 0.16075 0.19306 0.21136 0.21906 0.21915 0.21944 0.21975 0.22131 0.22831 0.23261 0.24453 0.25011 0.25117 0.25347 0.25669 0.27128 0.29020 0.29272 0.29401 0.29429 0.29504 0.29716 0.30153 0.30595 0.32206 0.32821 0.33992 0.34006 0.34010 0.34015 0.34026 0.34044 0.34051 0.34059 0.34083 0.34098 0.34114 0.34199 0.34238 0.34274 0.34280 0.34303 0.34388 0.34583 0.37906 0.49367 0.52112 0.53757 0.92029 RFO step: Lambda=-1.65320058D-08. 1 2 3 0.00529973 0.00002115 0.00000000 0.00001691 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.59204 3.54949 2.68024 2.65923 2.65759 2.35312 2.92033 2.92145 2.09787 2.09729 2.92047 2.09817 2.09794 2.92581 2.09718 2.09780 2.92122 2.09815 2.09805 2.90531 2.09242 2.09552 2.91781 2.09621 2.09628 2.08896 2.08751 2.09098 2.08917 2.09093 2.85117 2.09329 2.09283 2.96771 1.69923 1.97616 1.90612 1.90784 1.90749 1.90733 1.85498 1.97633 1.90768 1.90829 1.90634 1.90684 1.85438 1.96683 1.90745 1.90668 1.90952 1.91335 1.85675 1.97739 1.90842 1.90868 1.90540 1.90601 1.85386 1.95805 1.91514 1.89934 1.90548 1.92272 1.86058 1.97155 1.90546 1.90499 1.91195 1.91184 1.85435 1.99928 1.88027 1.80350 1.95196 1.93701 1.88284 1.93694 1.94664 1.93726 1.88123 1.87781 1.88116 1.94822 1.91562 1.93280 1.90829 1.89633 1.86031 2.20635 2.06169 2.01512 1.86745 1.86826 1.96658 1.88095 1.93854 1.93785 1.23243 -0.95149 -2.94148 2.99215 0.87350 -1.17573 3.14115 1.01169 -1.01148 1.01145 -1.11802 -3.14118 -1.01130 -3.14077 1.11926 -3.13194 1.02431 -1.00066 -1.00300 -3.12994 1.12827 1.02023 -1.10671 -3.13168 -3.13418 -1.00466 1.01852 -1.00397 1.12556 -3.13445 1.01764 -3.13602 -1.11285 3.13612 -1.02575 1.00397 -1.02129 1.10002 3.12974 1.00861 3.12992 -1.12354 -3.14130 -1.00949 1.01056 1.01068 -3.14070 -1.12065 -1.00932 1.12249 -3.14065 3.09559 -1.04186 1.06171 0.96875 3.11449 -1.06513 -1.06879 1.07694 -3.10267 -1.03738 -3.13525 1.04993 3.11764 1.01976 -1.07824 1.09010 -1.00777 -3.10578 0.03984 -3.11055 2.16274 -0.98765 -2.09652 1.03628 -3.13153 1.05668 -1.03602 0.01808 -2.07688 2.11359 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 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 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00044 -0.00007 -0.00002 0.00012 0.00009 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 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1.90497 1.91201 1.91184 1.85431 1.99962 1.88040 1.80338 1.95170 1.93694 1.88281 1.93693 1.94664 1.93727 1.88124 1.87780 1.88116 1.94828 1.91554 1.93289 1.90836 1.89632 1.86017 2.20648 2.06168 2.01499 1.86745 1.86823 1.96666 1.88089 1.93856 1.93783 1.22931 -0.95462 -2.94458 2.98682 0.86808 -1.18098 3.13939 1.00994 -1.01317 1.00980 -1.11965 3.14043 -1.01297 3.14077 1.11766 -3.13284 1.02329 -1.00158 -1.00400 -3.13105 1.12726 1.01926 -1.10780 -3.13267 -3.13504 -1.00555 1.01762 -1.00485 1.12464 -3.13537 1.01673 -3.13697 -1.11379 3.13388 -1.02788 1.00196 -1.02341 1.09802 3.12785 1.00644 3.12786 -1.12549 3.14095 -1.01035 1.00963 1.00977 -3.14153 -1.12156 -1.01019 1.12169 -3.14152 3.09517 -1.04206 1.06125 0.96822 3.11417 -1.06570 -1.06939 1.07656 -3.10331 -1.03800 -3.13588 1.04929 3.11699 1.01911 -1.07890 1.08947 -1.00841 -3.10642 0.04043 -3.11016 2.16333 -0.98727 -2.09607 1.03652 -3.13327 1.05488 -1.03776 0.01653 -2.07850 2.11204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.025411 0.005302 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.267930e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 12 14 16 16 16 15 7 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 29 30 31 32 33 15 34 35 16 1.9008 1.8783 1.4183 1.4072 1.4063 1.2452 1.5454 1.546 1.1101 1.1098 1.5454 1.1103 1.1102 1.5483 1.1098 1.1101 1.5458 1.1103 1.1102 1.5374 1.1073 1.1089 1.544 1.1093 1.1093 1.1054 1.1047 1.1065 1.1055 1.1065 1.5088 1.1077 1.1075 1.5704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 1 1 1 10 10 29 11 11 11 31 31 32 1 1 1 15 15 34 5 5 14 2 2 2 3 3 4 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 31 32 33 32 33 33 15 34 35 34 35 35 14 16 16 3 4 15 4 15 15 97.359 113.2259 109.2128 109.311 109.2914 109.2818 106.2824 113.2356 109.302 109.337 109.2252 109.2541 106.2484 112.6909 109.2888 109.2448 109.4076 109.6267 106.3841 113.2959 109.3447 109.3595 109.1716 109.2062 106.2185 112.1879 109.7296 108.8241 109.1757 110.1635 106.6036 112.9617 109.1749 109.1478 109.5468 109.5403 106.2463 114.55 107.7317 103.3328 111.8393 110.9822 107.8788 110.9783 111.5345 110.9967 107.7864 107.5907 107.7826 111.6248 109.757 110.7413 109.3371 108.6518 106.588 126.4143 118.1262 115.4576 106.9972 107.0433 112.6766 107.7702 111.0704 111.0306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 1 1 34 34 35 35 5 5 5 14 14 1 1 1 1 1 1 6 6 6 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 12 12 12 14 14 14 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 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 16 16 16 16 16 10 29 30 15 34 35 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 5 16 5 16 5 16 2 3 4 2 3 70.6133 -54.5165 -168.5345 171.4378 50.0477 -67.3642 179.9748 57.9654 -57.9533 57.9517 -64.0576 180.0236 -57.9433 180.0473 64.1286 -179.4468 58.6885 -57.3339 -57.4676 -179.3324 64.6453 58.455 -63.4097 -179.4321 -179.5753 -57.5626 58.3568 -57.523 64.4897 -179.5909 58.3065 -179.6808 -63.7614 179.6867 -58.7712 57.5232 -58.5158 63.0264 179.3207 57.7893 179.3315 -64.3742 180.0166 -57.8395 57.9006 57.9074 -179.9487 -64.2086 -57.83 64.3138 -179.9461 177.3645 -59.6942 60.8316 55.5055 178.4469 -61.0273 -61.2373 61.704 -177.7702 -59.4376 -179.6368 60.1563 178.6274 58.4282 -61.7788 62.458 -57.7413 -177.9482 2.2826 -178.2214 123.9159 -56.5881 -120.1219 59.3742 -179.4237 60.5436 -59.3598 1.0361 -118.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.1773095999999 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,2,3,4,5,1/E:(12,13,14)/CRV:10.3,15.1/rA:35SFFFO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s5s14;s2s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.467348 0.000000 4.971563 2.179252 0.000000 4.970296 2.181024 2.179407 0.000000 2.950311 3.507115 2.887904 2.879941 0.000000 5.275518 7.244048 8.232602 8.949647 7.678876 0.000000 6.642232 8.446547 9.601267 10.235932 9.124925 1.531508 0.000000 4.140767 6.510348 7.655053 8.046297 6.770554 1.530446 2.559469 0.000000 7.831989 9.344954 10.360166 11.227202 10.135505 2.559457 1.530107 3.928631 0.000000 2.750827 5.473387 6.366224 6.829558 5.306768 2.527253 3.909488 1.531964 5.085568 0.000000 9.143753 10.565521 11.720344 12.491736 11.525051 3.906156 2.524432 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1.774692 0.000000 2.472858 5.046675 6.421377 6.000596 4.981919 4.274921 5.306410 2.835731 6.711894 2.202294 7.848282 1.105431 9.222975 2.905617 4.297322 5.310337 4.461902 4.808220 5.187904 5.489556 3.162119 2.612065 6.831911 7.067978 3.104675 2.560631 7.971958 7.763684 0.000000 2.408707 6.355904 7.302843 7.137233 5.414607 4.269645 5.309096 2.831335 6.712684 2.190941 7.856036 1.104664 9.228485 3.780461 5.058903 6.362605 4.796072 4.457186 5.491210 5.198861 2.610129 3.160297 7.057503 6.837063 2.527307 3.106968 7.781769 7.976103 1.786629 0.000000 10.715999 11.285149 12.672271 13.419956 12.901496 5.310509 4.281593 6.718107 2.840061 7.844304 2.198116 9.210445 1.106496 10.605588 11.943710 12.269986 5.190315 5.489630 4.471202 4.814078 7.074643 6.837838 2.612531 3.159600 7.978665 7.744392 3.108325 2.550128 9.345010 9.516288 0.000000 11.562173 12.582046 14.030955 14.637627 13.986521 6.097091 4.780319 7.359579 3.539523 8.664090 2.204412 9.919364 1.105542 11.663805 13.074343 13.526973 6.259365 6.267789 4.933260 4.941910 7.472350 7.454741 3.816844 3.819999 8.797052 8.759513 2.532102 2.527697 10.039872 10.050108 1.787150 0.000000 10.721384 11.952974 13.171909 13.989307 13.100766 5.320220 4.285463 6.725930 2.845940 7.858626 2.198330 9.224196 1.106471 10.900318 12.263597 12.787091 5.499375 5.205469 4.813556 4.473365 6.850830 7.069990 3.169214 2.619030 7.794073 7.962850 2.546024 3.108315 9.524393 9.357712 1.785670 1.787086 0.000000 2.482286 2.626508 4.038646 3.535429 3.178442 5.723496 6.972546 4.674483 8.135165 3.551743 9.416458 2.889252 10.619559 1.107722 2.147155 2.824271 5.442756 6.182040 6.837713 7.440981 5.343503 4.479880 7.938792 8.470202 4.241203 3.101347 9.767465 9.310501 2.527982 3.858962 10.506043 11.522673 10.921489 0.000000 2.495585 2.674653 3.505452 4.067389 3.151475 5.127894 6.564236 4.432287 7.509922 3.072842 8.934876 3.073073 9.983454 1.107477 2.138152 2.834998 4.718923 5.346300 6.663204 7.122894 5.216502 4.587341 7.233948 7.667657 3.416068 2.354496 9.353103 9.000711 3.271006 4.103613 9.815351 10.974492 10.148768 1.775954 0.000000 0.8185397 0.1013598 0.0933499 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 47363 LenC2= 7364 LenP2D= 22899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.60D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 190 190 190 190 190 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1201.88070352601 -1202.03026506812 -0.149561542115 -1202.18915915270 -0.158894084570 -1201.09529803201 1.093861120689 -1202.19792650349 -1.102628471479 -1202.32666193110 -0.128735427610 -1202.32672745468 -0.000065523588 -1202.32707055226 -0.000343097577 -1202.32708093246 -0.000010380201 -1202.32721643191 -0.000135499449 -1202.32721584746 0.000000584449 -1202.32721664055 -0.000000793092 -1202.32721670988 -0.000000069326 -1202.32721673012 -0.000000020240 -1202.32721673101 -0.000000000890 -1202.32721673103 -0.000000000018 -1202.32721673106 -0.000000000033 -1202.32721673 17 1.198659983161e+03 -5.229548987995e+03 1.630509248459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74688696e+00 -1.28148438e-01 7.89715276e-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 16 9 9 9 8 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 -0.021988230 0.032244198 -0.018926030 0.031547463 -0.026221898 0.030364053 -0.006811608 -0.022533552 -0.039240156 -0.038518739 0.010156482 0.022879970 -0.017421727 0.015201865 -0.017325412 0.003596031 0.000695063 0.003456328 -0.004727921 -0.000809571 -0.003467372 0.001013379 -0.003754285 -0.006241148 -0.001361804 0.005163862 0.008150899 0.008380942 0.003098188 0.008768513 -0.000690528 -0.002305738 -0.005317220 0.016209853 -0.004465843 0.001022819 0.006359327 -0.001449902 0.001460298 -0.011033791 -0.010981705 -0.000820556 0.027197448 0.015510350 0.005677352 -0.000325381 0.007826019 -0.004239198 -0.002987268 -0.007449926 -0.002088773 -0.000001856 0.002883015 -0.007576735 -0.000205117 -0.002742845 0.007815742 0.003398567 0.007223252 0.001866658 0.002559974 0.007544293 0.002040579 -0.000025162 -0.002747898 0.007798837 -0.002709725 -0.007425314 -0.001968203 0.001586330 0.002208805 -0.007552153 -0.001590657 0.002227510 -0.005363847 -0.003609673 -0.006739304 -0.002061236 0.001825007 0.007463400 0.002291205 -0.002474145 -0.001381263 0.007548264 -0.000703842 -0.002474463 0.006499788 -0.001093521 0.006108390 0.000014855 -0.001963839 -0.006824782 -0.001693283 0.007709277 -0.002289347 0.001713637 0.001872798 0.001701247 -0.006921429 0.001809581 -0.005405337 0.008744140 0.005178556 -0.009252965 0.002688816 0.039240156 0.011060587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1202.34603281235 -1202.34608098012 -0.000048167772 -1202.34631830024 -0.000237320125 -1202.34631811614 0.000000184104 -1202.34631856499 -0.000000448847 -1202.34631859093 -0.000000025947 -1202.34631860012 -0.000000009190 -1202.34631860140 -0.000000001275 -1202.34631860162 -0.000000000221 -1202.34631860165 -0.000000000033 -1202.34631860 10 1.197403956652e+03 -5.174099715707e+03 1.603666900336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 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 -88.095799 -24.329461 -24.326870 -24.326760 -18.818213 -10.172653 -10.051639 -9.965899 -9.939768 -9.911153 -9.903844 -9.897509 -9.893254 -9.891380 -9.890415 -9.881947 -7.696179 -5.719987 -5.714980 -5.704484 -1.213700 -1.137028 -1.136495 -1.016858 -0.769349 -0.742775 -0.724262 -0.702936 -0.680431 -0.650749 -0.614851 -0.581697 -0.559304 -0.540986 -0.540050 -0.533313 -0.523987 -0.514964 -0.490607 -0.448638 -0.443560 -0.425049 -0.417880 -0.413680 -0.410293 -0.401413 -0.391063 -0.388372 -0.385995 -0.383713 -0.383075 -0.367619 -0.366310 -0.362472 -0.358161 -0.348900 -0.335685 -0.323646 -0.320221 -0.302044 -0.299807 -0.292157 -0.286277 -0.284620 -0.277465 -0.267698 -0.259158 -0.206396 -0.131259 -0.017629 -0.003752 0.020817 0.032953 0.051720 0.058113 0.070759 0.084089 0.088547 0.095935 0.107533 0.112259 0.123753 0.129694 0.139326 0.143668 0.148651 0.153760 0.156740 0.164063 0.164646 0.168124 0.176398 0.180984 0.189137 0.194219 0.197431 0.204214 0.208824 0.216612 0.226123 0.229813 0.234212 0.237650 0.241727 0.250997 0.255646 0.269772 0.275940 0.294698 0.296295 0.300517 0.301883 0.304564 0.314789 0.327350 0.340494 0.346689 0.354920 0.361197 0.367474 0.371967 0.377813 0.404920 0.412188 0.425597 0.438712 0.446070 0.455741 0.475151 0.487263 0.489096 0.500750 0.509551 0.528939 0.547445 0.580437 0.606087 0.615011 0.685146 0.700738 0.718464 0.722314 0.732415 0.743604 0.760188 0.812714 0.821482 0.838260 0.846791 0.860939 0.872956 0.905300 0.918982 0.931820 0.943502 0.964069 0.970063 0.977464 0.991893 0.997044 1.006232 1.024358 1.035666 1.055752 1.063422 1.076164 1.081448 1.091586 1.103747 1.129786 1.132778 1.142183 1.157278 1.160771 1.181162 1.201094 1.211295 1.238492 1.258961 1.295542 1.397766 1.516350 1.603681 1.758850 1.817748 2.099640 5.130870 5.143462 5.257282 7.413333 22.238981 22.417539 22.471438 22.535450 22.566867 22.585884 22.610185 22.637196 22.658864 22.672287 22.681082 41.470261 52.875375 52.896073 53.013561 191.655487 121.096276 37.166803 37.166876 37.166939 29.116556 15.964627 15.955249 15.954949 15.957636 15.957874 15.958140 15.958146 15.958162 15.958973 15.958258 15.957716 18.393591 17.453301 17.460925 17.474761 3.296719 3.873310 3.871231 2.691341 1.662135 1.437724 1.499647 1.796236 1.785351 1.750664 1.854155 1.908454 1.889224 2.185617 2.699819 2.005335 1.309088 1.214753 1.684349 1.192890 0.967321 1.343448 1.859659 3.040324 2.992549 1.587565 1.381087 1.718602 3.011861 2.255871 2.012325 1.704812 3.513222 1.982244 1.341858 1.288774 1.433926 1.152725 1.250524 1.236414 1.163088 1.584364 1.050074 1.183862 1.018295 1.597880 2.506372 1.879135 2.286682 2.358819 2.244652 4.146282 3.141764 2.723933 1.460997 0.926607 0.995971 1.004621 1.225471 1.279512 1.135832 1.852932 1.380206 1.213024 1.160853 1.280168 1.066080 1.483094 1.300090 1.515225 1.134076 0.887424 1.193032 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0.15696 0.51764 0.53278 0.22454 -0.07721 -1.01338 -0.05575 0.82465 0.52684 -0.32135 0.91900 1.21414 -0.09761 0.03116 0.36164 0.36770 0.22092 -0.75162 0.39447 0.22559 -0.38425 0.25615 1.16540 0.39750 0.22613 -0.87711 -0.23207 0.12759 0.05691 -0.07076 0.38319 0.14767 -0.08768 -0.16443 0.03574 0.09582 -0.10957 -0.09916 -0.09318 0.02329 -0.00197 -0.07503 -0.11085 -0.05126 -0.00862 -0.01431 -0.01866 -0.00174 -0.01210 0.02717 0.00911 0.00825 -0.02048 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74108 1.22729 0.97845 1.00769 1.08210 0.87193 1.79346 1.79212 1.80851 0.21173 0.21244 0.20963 0.63490 0.61239 0.82532 0.46706 0.45274 0.83774 1.13103 0.86123 1.03160 0.91036 1.26775 1.28702 1.35328 0.42304 0.42243 0.47342 1.13105 0.86122 1.03363 0.91150 1.37018 1.34965 1.18479 0.47380 0.45794 0.36892 1.13105 0.86122 1.03368 0.91142 1.21371 1.41653 1.27457 0.38388 0.49522 0.42039 1.13262 0.85902 0.98971 0.86507 1.22728 1.17446 0.94240 0.31851 0.30761 0.30242 1.17431 0.81422 0.72375 0.62027 0.86468 0.89659 0.89003 0.06713 0.16490 0.16201 1.17431 0.81422 0.72400 0.61831 0.86279 0.89994 0.88897 0.06443 0.16512 0.15892 1.17431 0.81422 0.72350 0.62301 0.85641 0.90338 0.89133 0.05671 0.16919 0.15366 1.17432 0.81424 0.72489 0.61230 0.86454 0.89696 0.88811 0.05665 0.16365 0.15711 1.17431 0.81422 0.72488 0.60111 0.85666 0.89832 0.89946 0.04570 0.13828 0.15567 1.17431 0.81428 0.72450 0.60729 0.85942 0.89921 0.89035 0.07321 0.15681 0.15683 1.17437 0.81417 0.71565 0.80548 0.79465 0.93386 0.89689 0.13371 0.23854 0.22046 1.17426 0.81436 0.72492 0.68461 0.89739 0.89882 0.90286 0.19293 0.19930 0.20561 1.17424 0.81420 0.71235 0.82435 0.87240 0.86911 0.94315 0.09196 0.17634 0.25063 1.17462 0.81391 0.79750 0.34847 0.90228 0.84093 0.71701 0.04985 0.04355 0.13673 1.17494 0.81372 0.82538 0.32480 0.71837 0.85787 0.69333 0.08193 0.09526 0.07243 0.51349 0.29477 0.51338 0.29040 0.51350 0.29671 0.51348 0.29521 0.51312 0.29045 0.51314 0.29428 0.51344 0.29830 0.51341 0.29714 0.51129 0.26628 0.51519 0.27865 0.51411 0.29035 0.51413 0.29082 0.51006 0.23825 0.50951 0.22185 0.51087 0.27917 0.51129 0.27217 0.51087 0.27882 0.49753 0.21122 0.49808 0.20738 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 S F F F O 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 0.233424 -0.161181 -0.142679 -0.141672 -0.119084 -0.377890 -0.370997 -0.365712 -0.352775 -0.308603 -0.356213 -0.727782 -0.695072 -0.728745 0.175153 0.341969 0.191740 0.196220 0.189793 0.191303 0.196424 0.192582 0.188257 0.189441 0.222432 0.206154 0.195540 0.195050 0.251689 0.268644 0.209955 0.216535 0.210304 0.291244 0.294549 0.00000 1.97777423e+00 -1.29673194e-01 5.52543305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0270 -0.3296 1.4044 5.2299 -128.9369 -110.4100 -105.2195 5.1319 -3.9546 2.3795 -14.0815 4.4455 9.6360 5.1319 -3.9546 2.3795 82.0125 -56.0969 0.4325 11.9107 -23.6052 16.4918 -17.5128 -19.5773 2.4575 -10.9091 -13030.2963 -1326.3654 -319.8753 291.5038 -46.8176 255.8201 -9.6469 -8.7925 -17.0155 -2381.2242 -2121.4859 -289.3686 -0.0502 -3.2656 73.6212 0 -1202.3463186 5.174E-9 7.195E-6 -10.4692328,3.3051178,7.164115,3.8154289,-2.9401769,1.7691134 C01 [X(C11H19F3O1S1)] 1.9777742 -0.1296732 0.5525433 @ -0.000006076 -0.000000296 0.000007793 -0.000009643 0.000002080 -0.000006549 -0.000002355 0.000003308 0.000019899 0.000004439 -0.000001205 0.000009675 0.000012802 -0.000026536 0.000003101 -0.000000480 0.000005956 0.000003385 0.000004918 -0.000001000 -0.000006838 -0.000003975 -0.000003658 -0.000004720 0.000001926 0.000006984 0.000002215 -0.000010082 0.000005662 0.000000789 0.000001746 0.000002883 -0.000007038 0.000007346 -0.000004570 0.000003537 -0.000002869 0.000004715 0.000001625 -0.000019637 -0.000021603 -0.000006563 0.000005462 0.000027077 0.000003231 0.000016284 -0.000024994 -0.000012477 0.000002968 0.000002941 0.000001497 -0.000001657 -0.000001168 0.000002713 -0.000002213 0.000002435 -0.000004983 -0.000000666 -0.000001298 -0.000000034 0.000000312 -0.000003431 -0.000001848 0.000000081 0.000000791 -0.000002251 0.000003956 0.000003557 0.000000564 -0.000002678 0.000000045 0.000000529 -0.000003536 -0.000000446 0.000006773 0.000004827 -0.000000828 -0.000000045 -0.000000999 0.000000587 -0.000001234 0.000000796 0.000004657 -0.000004065 -0.000003647 0.000000764 -0.000004441 -0.000002272 -0.000003847 -0.000002304 0.000004655 0.000005983 -0.000000457 -0.000000436 0.000004777 -0.000006134 -0.000000635 0.000000913 -0.000000186 0.000005446 0.000006194 0.000003700 -0.000004109 0.000002570 0.000001143 237.1773095999999 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,2,3,4,5,1/E:(12,13,14)/CRV:10.3,15.1/rA:35SFFFO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s5s14;s2s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146089 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H19F3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.1773095999999 0 1 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,2,3,4,5,1/E:(12,13,14)/CRV:10.3,15.1/rA:35SFFFO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s5s14;s2s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5097.inp" -scrdir="/scratch/" chk=000146089-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 000146089 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 32 19 19 19 16 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 0 1 1 1 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 (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| 0.000167 0.000023 0.041373 0.015553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.968855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.6825272634 206 472 206 68 68 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 35 35 35 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 0 237.1773095999999 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,2,3,4,5,1/E:(12,13,14)/CRV:10.3,15.1/rA:35SFFFO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s5s14;s2s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.639782 0.000000 5.108894 2.271285 0.000000 5.093592 2.271264 2.272880 0.000000 3.033308 3.620196 2.933517 2.923481 0.000000 5.473203 7.218609 8.490988 9.005018 7.965952 0.000000 6.835008 8.483331 9.913348 10.308916 9.410249 1.545370 0.000000 4.298370 6.596502 7.925433 8.135723 7.001259 1.545964 2.581177 0.000000 8.053398 9.339041 10.687235 11.306141 10.471394 2.580892 1.545448 3.964054 0.000000 2.899177 5.493649 6.568950 6.896696 5.527692 2.575623 3.961214 1.548272 5.156478 0.000000 9.396899 10.661385 12.124320 12.633576 11.891276 3.964585 2.582181 5.163346 1.545843 6.505506 0.000000 1.900826 5.313398 6.370747 6.274763 4.782076 3.943186 5.142117 2.560990 6.487771 1.537422 7.724234 0.000000 10.628983 11.637419 13.015974 13.698616 12.999483 5.156916 3.960606 6.504611 2.576040 7.732453 1.544041 9.048790 0.000000 1.878309 2.766408 3.569231 3.583932 2.461201 5.708603 7.094701 4.748689 8.187271 3.380206 9.561528 2.838275 10.707299 0.000000 2.809489 2.489050 2.456729 2.455450 1.245218 7.149639 8.565471 6.243876 9.599827 4.831481 11.002050 4.233322 12.096958 1.508776 0.000000 4.275567 1.418320 1.407204 1.406334 2.420870 7.874220 9.239502 7.125996 10.161138 5.828051 11.542115 5.425732 12.553707 2.603781 1.570443 0.000000 5.574209 6.576690 7.898820 8.520800 7.746812 1.110146 2.179385 2.180924 2.808578 2.797955 4.248994 4.227594 5.271363 5.447028 6.825763 7.355494 0.000000 5.559868 7.638128 8.647291 9.366032 8.047372 1.109837 2.180426 2.180570 2.809935 2.805485 4.254903 4.235698 5.276254 5.972733 7.343282 8.160643 1.776245 0.000000 7.025859 8.326272 9.959368 10.160486 9.531419 2.180660 1.110306 2.810295 2.179732 4.249048 2.806946 5.258361 4.247064 7.130727 8.611511 9.185310 2.534531 3.096108 0.000000 7.015989 9.189229 10.564571 10.880607 9.778988 2.181021 1.110180 2.810702 2.180013 4.255295 2.813488 5.266059 4.251369 7.541473 9.028875 9.843501 3.095694 2.536779 1.776251 0.000000 4.570820 7.478123 8.718762 8.843587 7.480449 2.180618 2.815714 1.109779 4.255987 2.184182 5.289694 2.793555 6.691227 5.386082 6.857955 7.887070 3.096031 2.531074 3.143131 2.588806 0.000000 4.601816 6.403758 7.993222 7.956463 7.171591 2.180291 2.804534 1.110107 4.248083 2.187260 5.273976 2.791372 6.678636 4.811316 6.315988 7.065637 2.539283 3.095564 2.575985 3.126004 1.777348 0.000000 8.119533 8.850540 10.219891 10.922546 10.302426 2.807691 2.181274 4.251142 1.110296 5.268562 2.179375 6.662685 2.801968 8.004639 9.358314 9.762255 2.577813 3.129354 2.538441 3.096324 4.789140 4.443930 0.000000 8.117988 9.674228 10.819463 11.602746 10.540056 2.814122 2.181426 4.255744 1.110243 5.280297 2.179785 6.674204 2.801883 8.380037 9.751682 10.391898 3.138600 2.586446 3.096255 2.534051 4.447920 4.786279 1.775946 0.000000 3.045646 6.026672 6.761101 7.351499 5.632021 2.814552 4.259472 2.186466 5.286520 1.107260 6.697823 2.169794 7.824720 3.798131 5.102263 6.199954 3.131703 2.588635 4.792173 4.457747 2.537746 3.102546 5.458113 5.175064 0.000000 3.111580 4.635589 5.804075 6.271833 5.232348 2.791150 4.232388 2.175950 5.256406 1.108900 6.663862 2.183723 7.790196 2.943704 4.362921 5.127034 2.554143 3.119031 4.424169 4.773992 3.093420 2.537569 5.131922 5.443919 1.776905 0.000000 9.529729 11.230452 12.662679 13.103608 12.185688 4.252468 2.808323 5.280932 2.178652 6.688707 1.109264 7.806931 2.181884 9.897429 11.366660 12.030830 4.783547 4.449405 3.126116 2.582987 5.171782 5.449464 3.093508 2.534215 6.826804 7.020229 0.000000 9.530799 10.529218 12.154041 12.505327 11.980434 4.247940 2.808389 5.277245 2.178329 6.679210 1.109303 7.797049 2.181830 9.581522 11.030820 11.491208 4.435563 4.784710 2.575867 3.136677 5.468039 5.151846 2.532623 3.093564 7.043240 6.780913 1.774692 0.000000 2.472857 5.046675 6.421377 6.000595 4.981918 4.274921 5.306410 2.835732 6.711895 2.202294 7.848281 1.105431 9.222976 2.905616 4.297322 5.310337 4.461902 4.808221 5.187904 5.489556 3.162120 2.612065 6.831912 7.067978 3.104675 2.560631 7.971958 7.763685 0.000000 2.408707 6.355904 7.302843 7.137233 5.414607 4.269645 5.309096 2.831335 6.712684 2.190941 7.856036 1.104664 9.228485 3.780461 5.058903 6.362605 4.796072 4.457186 5.491211 5.198861 2.610129 3.160297 7.057504 6.837063 2.527307 3.106968 7.781770 7.976103 1.786629 0.000000 10.715998 11.285149 12.672271 13.419955 12.901496 5.310509 4.281594 6.718107 2.840061 7.844303 2.198117 9.210444 1.106497 10.605587 11.943709 12.269986 5.190315 5.489630 4.471202 4.814078 7.074642 6.837838 2.612530 3.159600 7.978665 7.744392 3.108325 2.550127 9.345010 9.516288 0.000000 11.562173 12.582046 14.030955 14.637627 13.986520 6.097091 4.780319 7.359578 3.539522 8.664089 2.204412 9.919363 1.105541 11.663804 13.074343 13.526973 6.259366 6.267789 4.933259 4.941909 7.472350 7.454741 3.816843 3.819998 8.797052 8.759513 2.532101 2.527696 10.039872 10.050108 1.787150 0.000000 10.721385 11.952975 13.171910 13.989307 13.100766 5.320221 4.285463 6.725930 2.845940 7.858626 2.198331 9.224196 1.106471 10.900318 12.263597 12.787092 5.499376 5.205469 4.813557 4.473365 6.850830 7.069990 3.169214 2.619030 7.794074 7.962850 2.546024 3.108315 9.524393 9.357713 1.785670 1.787086 0.000000 2.482286 2.626508 4.038646 3.535429 3.178442 5.723496 6.972547 4.674484 8.135165 3.551744 9.416457 2.889252 10.619559 1.107721 2.147155 2.824271 5.442756 6.182040 6.837713 7.440981 5.343504 4.479880 7.938792 8.470202 4.241203 3.101347 9.767465 9.310502 2.527982 3.858962 10.506043 11.522673 10.921490 0.000000 2.495585 2.674653 3.505452 4.067389 3.151475 5.127894 6.564236 4.432288 7.509922 3.072843 8.934876 3.073073 9.983453 1.107477 2.138152 2.834998 4.718923 5.346300 6.663204 7.122894 5.216502 4.587341 7.233948 7.667658 3.416068 2.354496 9.353104 9.000711 3.271007 4.103613 9.815350 10.974492 10.148768 1.775954 0.000000 C11H19F3OS 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 0 237.1773095999999 AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,2,3,4,5,1/E:(12,13,14)/CRV:10.3,15.1/rA:35SFFFO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s1s10;s11;s1;s5s14;s2s3s4s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8185397 0.1013598 0.0933499 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= 9591 NPrTT= 47363 LenC2= 7364 LenP2D= 22899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.60D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 190 190 190 190 190 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1201.89989673145 -1202.03443348133 -0.134536749883 -1202.18007368406 -0.145640202729 -1201.06700884073 1.113064843334 -1202.22650631687 -1.159497476146 -1202.34400210956 -0.117495792690 -1202.34540136013 -0.001399250563 -1202.34599576412 -0.000594403993 -1202.34602967817 -0.000033914056 -1202.34603294832 -0.000003270146 -1202.34632517872 -0.000292230398 -1202.34632511131 0.000000067405 -1202.34632523928 -0.000000127964 -1202.34632537442 -0.000000135142 -1202.34632539429 -0.000000019869 -1202.34632539482 -0.000000000529 -1202.34632539484 -0.000000000020 -1202.34632539485 -0.000000000010 -1202.34632539 18 1.197403943495e+03 -5.174099663462e+03 1.603666867308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748345. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.38D-15 1.00D-09 XBig12= 1.95D+02 6.00D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.38D-15 1.00D-09 XBig12= 6.85D+01 2.28D+00. 105 vectors produced by pass 2 Test12= 9.38D-15 1.00D-09 XBig12= 2.39D-01 1.04D-01. 105 vectors produced by pass 3 Test12= 9.38D-15 1.00D-09 XBig12= 3.01D-04 2.50D-03. 54 vectors produced by pass 4 Test12= 9.38D-15 1.00D-09 XBig12= 3.69D-08 1.93D-05. 8 vectors produced by pass 5 Test12= 9.38D-15 1.00D-09 XBig12= 3.13D-12 3.50D-07. 3 vectors produced by pass 6 Test12= 9.38D-15 1.00D-09 XBig12= 1.12D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 485 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.829 -0.033 131.580 7.562 -1.376 110.411 256.552 -1.293 229.479 22.754 -14.769 194.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1606.400S 2017-07-21T06:48:04.000+02:00 -88.09580 -24.32946 -24.32687 -24.32676 -18.81821 -10.17265 -10.05164 -9.96590 -9.93977 -9.91115 -9.90384 -9.89751 -9.89325 -9.89138 -9.89041 -9.88195 -7.69618 -5.71999 -5.71498 -5.70449 -1.21370 -1.13703 -1.13649 -1.01686 -0.76935 -0.74277 -0.72426 -0.70294 -0.68043 -0.65075 -0.61485 -0.58170 -0.55930 -0.54099 -0.54005 -0.53331 -0.52399 -0.51496 -0.49061 -0.44864 -0.44356 -0.42505 -0.41788 -0.41368 -0.41029 -0.40141 -0.39106 -0.38837 -0.38599 -0.38371 -0.38307 -0.36762 -0.36631 -0.36247 -0.35816 -0.34890 -0.33569 -0.32365 -0.32022 -0.30204 -0.29981 -0.29216 -0.28628 -0.28462 -0.27747 -0.26770 -0.25916 -0.20640 -0.13126 -0.01763 -0.00375 0.02082 0.03295 0.05172 0.05811 0.07076 0.08409 0.08855 0.09593 0.10753 0.11226 0.12375 0.12969 0.13932 0.14367 0.14865 0.15376 0.15674 0.16406 0.16465 0.16812 0.17640 0.18098 0.18914 0.19422 0.19743 0.20422 0.20882 0.21661 0.22612 0.22981 0.23421 0.23765 0.24173 0.25100 0.25564 0.26977 0.27594 0.29470 0.29630 0.30052 0.30188 0.30457 0.31479 0.32735 0.34049 0.34669 0.35492 0.36120 0.36747 0.37197 0.37782 0.40492 0.41219 0.42560 0.43871 0.44608 0.45574 0.47515 0.48726 0.48910 0.50075 0.50955 0.52894 0.54745 0.58043 0.60609 0.61501 0.68514 0.70074 0.71847 0.72232 0.73241 0.74360 0.76018 0.81271 0.82148 0.83826 0.84679 0.86094 0.87296 0.90530 0.91898 0.93182 0.94350 0.96407 0.97007 0.97746 0.99189 0.99704 1.00623 1.02436 1.03567 1.05575 1.06342 1.07617 1.08145 1.09159 1.10375 1.12979 1.13278 1.14218 1.15728 1.16077 1.18116 1.20109 1.21129 1.23848 1.25896 1.29554 1.39777 1.51635 1.60368 1.75885 1.81775 2.09964 5.13087 5.14346 5.25728 7.41333 22.23898 22.41754 22.47144 22.53545 22.56687 22.58588 22.61019 22.63720 22.65886 22.67229 22.68108 41.47026 52.87537 52.89607 53.01356 191.65548 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 S F F F O 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 0.233424 -0.161180 -0.142679 -0.141671 -0.119090 -0.377882 -0.370989 -0.365713 -0.352769 -0.308638 -0.356223 -0.727765 -0.695047 -0.728777 0.175188 0.341957 0.191735 0.196218 0.189791 0.191299 0.196422 0.192581 0.188253 0.189439 0.222440 0.206162 0.195541 0.195052 0.251689 0.268642 0.209949 0.216529 0.210298 0.291252 0.294558 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 S F F F O C C C C C C C C C C C 0.233424 -0.161180 -0.142679 -0.141671 -0.119090 0.010071 0.010101 0.023290 0.024923 0.119965 0.034371 -0.207434 -0.058270 -0.142966 0.175188 0.341957 0.00000 1.97914044e+00 -8.72966855e-02 5.55882782e-01 1.91829496e+02 -3.32729839e-02 1.31580404e+02 7.56195878e+00 -1.37582318e+00 1.10411251e+02 -23.9761 -1.9609 0.0010 0.0014 0.0021 3.3730 8.4464 16.5133 22.8106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.9582 15.5656 22.7018 28.1152 42.7756 55.5156 70.2683 84.6925 92.1358 124.0317 136.2933 139.5849 150.9893 174.7054 220.8385 222.1161 224.4238 247.7380 274.6138 293.1073 367.0182 375.9587 425.9519 431.5067 475.9407 497.7140 549.4820 616.4406 684.1654 719.7940 721.5877 725.3814 735.6671 763.6282 786.0233 845.2576 859.0359 888.8496 924.6736 986.9822 995.2791 1000.1142 1015.8851 1022.1384 1038.3643 1038.8517 1065.1869 1074.3003 1079.2579 1083.4832 1118.7940 1131.4630 1154.0134 1185.7335 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