Gaussian 09 GINC-KIMIK2022 CBGUSER 000247068 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.5362999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,15,13,11,12,7,8,10,14,16,6,9,1,2,3,5,4/E:(2,3)(4,5)(8,9)(10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClONC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s1s7;s2s8;s9;s3s10;s13s14;s4;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7875.inp" -scrdir="/scratch/" chk=000247068.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000247068 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 35 35 35 16 14 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 34.9688527 34.9688527 34.9688527 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 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 3 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 11 12 14 9 16 6 7 8 9 10 11 22 23 12 24 25 13 14 26 27 28 29 30 15 31 15 32 17 18 19 33 20 34 21 35 21 36 37 1.791 1.7918 1.7257 1.4049 1.3968 1.4293 1.495 1.4894 1.4221 1.4094 1.531 1.1158 1.1148 1.5267 1.115 1.1233 1.3965 1.3944 1.093 1.106 1.1072 1.1069 1.1076 1.3966 1.0916 1.396 1.0893 1.3976 1.4055 1.3986 1.0863 1.3939 1.0862 1.3979 1.0902 1.4017 1.0902 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 5 5 9 5 5 5 11 11 22 5 5 5 12 12 24 4 4 6 6 6 14 1 1 1 7 7 27 2 2 2 8 8 29 9 9 15 3 3 10 13 13 14 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 7 8 8 9 10 10 11 22 23 22 23 23 12 24 25 24 25 25 6 13 13 14 26 26 7 27 28 27 28 28 8 29 30 29 30 30 15 31 31 10 15 15 14 32 32 17 18 18 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 117.5558 116.6983 115.185 113.7022 119.9069 123.0599 116.8588 107.6645 109.4502 113.3839 109.6676 111.0439 105.5968 115.0386 108.0172 107.7446 110.8725 108.9095 105.8196 120.9585 116.2222 122.6101 119.8621 120.413 119.7216 107.903 107.9253 108.1792 112.6639 111.8479 108.1612 110.1736 107.314 107.457 111.3106 112.3439 108.0317 119.6321 119.3304 121.0374 118.4763 118.6958 122.827 118.207 120.7851 121.0078 124.7547 112.4953 122.7477 117.9006 121.1948 120.9032 117.9507 120.19 121.8574 120.6782 119.4146 119.9073 120.5786 119.6004 119.821 120.1443 120.0163 119.8395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 6 6 6 6 26 26 9 9 31 31 3 3 10 10 4 4 18 18 4 4 17 17 16 16 33 33 16 16 34 34 17 17 35 35 18 18 36 36 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 16 16 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 13 17 18 9 10 9 10 11 22 23 11 22 23 12 24 25 12 24 25 4 13 4 13 14 26 14 26 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 15 31 15 31 3 15 3 15 14 32 14 32 13 32 13 32 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 87.6446 -97.4782 0.6934 -179.8503 -164.123 10.9232 58.6786 -126.2752 77.9377 -162.9151 -45.3113 -144.2464 -25.0992 92.5046 63.4021 -172.1639 -58.2686 -75.0733 49.3607 163.256 -10.2625 175.1942 174.3907 -0.1527 -174.651 6.0144 0.5359 -178.7987 178.3498 -62.6116 59.4839 59.3415 178.3801 -59.5244 -56.9822 62.0564 -175.8481 73.1698 -167.906 -46.6024 -49.7513 69.173 -169.5234 -165.7928 -46.8686 74.435 -174.9012 5.1788 -0.1166 179.9634 179.6706 -0.6845 -0.9902 178.6547 0.0011 -179.8726 179.9196 0.046 -179.9542 -0.0808 0.4016 -179.725 179.4206 -1.0087 0.0179 179.5885 -179.4652 0.0516 0.0037 179.5205 -0.016 -179.9977 -179.5879 0.4304 -0.0276 179.9293 -179.5359 0.4211 -0.0073 -179.9786 179.9744 0.003 0.0298 -179.9988 -179.9271 0.0443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 14535 NPrTT= 71362 LenC2= 12561 LenP2D= 38933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.20D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00355 0.00369 0.00493 0.00574 0.01072 0.01271 0.01773 0.01879 0.02005 0.02057 0.02062 0.02086 0.02095 0.02103 0.02105 0.02107 0.02111 0.02117 0.02133 0.02137 0.02146 0.02151 0.02159 0.02737 0.03370 0.04416 0.04767 0.04841 0.05460 0.05478 0.05571 0.05747 0.05801 0.08979 0.09574 0.12726 0.13029 0.15007 0.15911 0.15978 0.15996 0.16000 0.16000 0.16003 0.16013 0.16023 0.16059 0.16087 0.16241 0.19102 0.21915 0.22000 0.22046 0.22295 0.22543 0.23124 0.23464 0.23691 0.23954 0.24378 0.24781 0.24986 0.25518 0.25908 0.26771 0.27188 0.28462 0.29498 0.30900 0.31216 0.31977 0.32063 0.32254 0.32530 0.32870 0.32955 0.33008 0.33157 0.33316 0.34531 0.34618 0.34796 0.34810 0.34892 0.35128 0.35190 0.35270 0.36055 0.38417 0.40253 0.41563 0.41937 0.42981 0.44357 0.45194 0.45518 0.45660 0.45908 0.46138 0.46336 0.46414 0.46965 0.51277 0.59224 RFO step: Lambda=-2.54475835D-08. 1 2 0.00104390 0.00000035 0.00000015 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D82 D83 D84 D85 D86 3.56959 3.58382 3.45029 2.69510 2.69270 2.67656 2.79828 2.79829 2.71147 2.69880 2.90553 2.08163 2.09230 2.89702 2.08473 2.08883 2.65772 2.65220 2.06437 2.07849 2.07728 2.08110 2.07919 2.66798 2.06786 2.66026 2.06423 2.66980 2.67037 2.67183 2.06793 2.66670 2.06830 2.67132 2.07057 2.67533 2.07021 2.06892 2.06878 2.08611 2.08637 2.05091 2.13213 2.11771 2.03319 1.91373 1.88880 1.97682 1.90923 1.92694 1.84604 1.99946 1.89264 1.91241 1.91965 1.85787 1.87824 2.11388 2.04292 2.12586 2.10264 2.09987 2.08019 1.90566 1.84087 1.85704 1.96709 1.95374 1.93242 1.94946 1.83675 1.83623 1.94233 1.96086 1.93168 2.11328 2.06169 2.10774 2.06411 2.07451 2.14441 2.04512 2.11944 2.11843 2.15684 2.00977 2.11649 2.07337 2.10329 2.10647 2.07989 2.08220 2.12103 2.10835 2.07997 2.09485 2.10301 2.08402 2.09615 2.08525 2.09879 2.09914 1.41675 -1.75882 0.05767 -3.09788 -2.71942 0.40262 0.79560 -2.36554 1.24486 -2.95696 -0.91608 -2.26269 -0.18133 1.85955 1.17474 -2.95703 -0.91148 -1.60084 0.55058 2.59613 0.01212 -3.09387 -3.11082 0.06637 3.12504 0.01692 -0.03504 3.14003 -3.13097 -1.09136 1.10064 1.08345 3.12306 -0.96812 -0.94111 1.09850 -2.99268 1.14919 -3.08679 -0.90958 -0.98765 1.05956 -3.04642 -3.01755 -0.97034 1.20687 3.12511 0.01667 -0.05070 3.12404 -3.13556 -0.01268 -0.02707 3.09582 0.00115 -3.12015 3.10872 -0.01259 -3.13005 -0.00873 0.03036 -3.13150 3.12889 -0.00134 0.00207 -3.12816 -3.13089 -0.00088 -0.00290 3.12711 0.00107 -3.13810 3.13128 -0.00789 0.00059 3.13845 -3.12915 0.00871 -0.00332 -3.14063 3.13583 -0.00148 0.00247 3.13978 -3.13536 0.00194 0.00000 0.00001 -0.00005 -0.00003 -0.00003 0.00003 -0.00001 -0.00003 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00038 -0.00040 0.00089 0.00080 0.00058 0.00075 0.00080 0.00097 0.00028 0.00034 0.00029 0.00002 0.00008 0.00003 -0.00054 -0.00047 -0.00059 -0.00033 -0.00025 -0.00037 -0.00003 -0.00001 -0.00019 -0.00017 -0.00003 0.00003 0.00013 0.00019 -0.00008 -0.00011 -0.00016 -0.00009 -0.00011 -0.00016 -0.00002 -0.00005 -0.00010 0.00003 0.00000 0.00000 -0.00006 -0.00008 -0.00008 0.00004 0.00002 0.00002 0.00012 0.00011 0.00010 0.00010 0.00003 0.00000 -0.00003 -0.00007 0.00003 0.00002 0.00004 0.00002 -0.00012 -0.00010 -0.00008 -0.00007 -0.00009 -0.00012 0.00001 -0.00001 0.00009 0.00007 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 3.56960 3.58386 3.45016 2.69500 2.69265 2.67672 2.79827 2.79822 2.71145 2.69877 2.90552 2.08163 2.09230 2.89697 2.08475 2.08886 2.65773 2.65222 2.06436 2.07851 2.07728 2.08111 2.07920 2.66799 2.06786 2.66027 2.06424 2.66979 2.67039 2.67184 2.06794 2.66670 2.06829 2.67132 2.07057 2.67534 2.07021 2.06892 2.06883 2.08615 2.08621 2.05096 2.13195 2.11781 2.03327 1.91371 1.88878 1.97690 1.90930 1.92690 1.84597 1.99953 1.89266 1.91238 1.91965 1.85789 1.87814 2.11382 2.04301 2.12584 2.10262 2.09982 2.08027 1.90566 1.84088 1.85705 1.96702 1.95383 1.93237 1.94942 1.83674 1.83623 1.94235 1.96095 1.93162 2.11322 2.06177 2.10771 2.06418 2.07450 2.14435 2.04521 2.11939 2.11840 2.15679 2.00979 2.11652 2.07336 2.10329 2.10648 2.07987 2.08221 2.12104 2.10835 2.08000 2.09483 2.10301 2.08403 2.09614 2.08526 2.09877 2.09915 1.41637 -1.75921 0.05856 -3.09709 -2.71884 0.40338 0.79640 -2.36457 1.24514 -2.95662 -0.91579 -2.26267 -0.18125 1.85958 1.17419 -2.95750 -0.91207 -1.60116 0.55033 2.59576 0.01209 -3.09388 -3.11101 0.06620 3.12501 0.01696 -0.03491 3.14022 -3.13106 -1.09148 1.10048 1.08336 3.12295 -0.96828 -0.94113 1.09845 -2.99278 1.14921 -3.08679 -0.90958 -0.98771 1.05947 -3.04651 -3.01750 -0.97032 1.20689 3.12523 0.01679 -0.05060 3.12414 -3.13552 -0.01268 -0.02710 3.09575 0.00119 -3.12013 3.10876 -0.01256 -3.13016 -0.00883 0.03028 -3.13157 3.12880 -0.00146 0.00209 -3.12817 -3.13081 -0.00081 -0.00291 3.12708 0.00107 -3.13809 3.13130 -0.00786 0.00059 3.13846 -3.12913 0.00874 -0.00333 -3.14064 3.13581 -0.00150 0.00248 3.13979 -3.13536 0.00194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.005393 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.321109e-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 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 11 12 14 9 16 6 7 8 9 10 11 22 23 12 24 25 13 14 26 27 28 29 30 15 31 15 32 17 18 19 33 20 34 21 35 21 36 37 1.8889 1.8965 1.8258 1.4262 1.4249 1.4164 1.4808 1.4808 1.4348 1.4281 1.5375 1.1015 1.1072 1.533 1.1032 1.1054 1.4064 1.4035 1.0924 1.0999 1.0992 1.1013 1.1003 1.4118 1.0943 1.4077 1.0923 1.4128 1.4131 1.4139 1.0943 1.4112 1.0945 1.4136 1.0957 1.4157 1.0955 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 7 5 5 9 5 5 5 11 11 22 5 5 5 12 12 24 4 4 6 6 6 14 1 1 1 7 7 27 2 2 2 8 8 29 9 9 15 3 3 10 13 13 14 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 7 8 8 9 10 10 11 22 23 22 23 23 12 24 25 24 25 25 6 13 13 14 26 26 7 27 28 27 28 28 8 29 30 29 30 30 15 31 31 10 15 15 14 32 32 17 18 18 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 118.5324 119.5254 119.5402 117.5087 122.1623 121.3357 116.4931 109.6487 108.2205 113.2634 109.3906 110.4056 105.7701 114.5607 108.4401 109.5732 109.9876 106.4483 107.6151 121.1166 117.0507 121.803 120.4724 120.3139 119.1863 109.1862 105.474 106.4003 112.7062 111.9408 110.7194 111.6959 105.2378 105.2084 111.2873 112.3489 110.6771 121.0818 118.1261 120.7643 118.265 118.8608 122.8657 117.177 121.4352 121.3773 123.5779 115.1512 121.266 118.7952 120.5099 120.6917 119.1688 119.3015 121.5263 120.7998 119.1737 120.0263 120.4936 119.4055 120.1005 119.4762 120.2516 120.2717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 6 6 6 6 26 26 9 9 31 31 3 3 10 10 4 4 18 18 4 4 17 17 16 16 33 33 16 16 34 34 17 17 35 35 18 18 36 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 16 16 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 13 17 18 9 10 9 10 11 22 23 11 22 23 12 24 25 12 24 25 4 13 4 13 14 26 14 26 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 15 31 15 31 3 15 3 15 14 32 14 32 13 32 13 32 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 81.1738 -100.7727 3.304 -177.4956 -155.8115 23.0687 45.5845 -135.5353 71.3252 -169.4214 -52.4874 -129.6428 -10.3894 106.5445 67.3075 -169.4254 -52.224 -91.7213 31.5459 148.7472 0.6944 -177.2657 -178.2369 3.803 179.0516 0.9696 -2.0076 179.9104 -179.3915 -62.5306 63.0621 62.0771 178.9381 -55.4692 -53.9214 62.9395 -171.4678 65.8435 -176.86 -52.1152 -56.5884 60.7082 -174.5471 -172.8928 -55.5962 69.1485 179.0558 0.9553 -2.905 178.9945 -179.6543 -0.7263 -1.5508 177.3772 0.0661 -178.7715 178.1166 -0.7211 -179.3384 -0.5 1.7397 -179.4219 179.272 -0.0769 0.1188 -179.2301 -179.3869 -0.0506 -0.1663 179.17 0.0614 -179.7998 179.4092 -0.4521 0.0339 179.8201 -179.2871 0.4992 -0.1904 -179.9446 179.6697 -0.0845 0.1417 179.8959 -179.643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.5362999999998 AuxInfo=1/0/N:21,19,20,17,18,15,13,11,12,7,8,10,14,16,6,9,1,2,3,5,4/E:(2,3)(4,5)(8,9)(10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClONC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s1s7;s2s8;s9;s3s10;s13s14;s4;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.270053 0.000000 6.283944 6.609075 0.000000 6.641588 5.373657 5.872724 0.000000 4.026680 3.322076 5.178869 2.866001 0.000000 4.734251 4.085696 4.002958 2.460019 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5.632742 6.296651 6.053496 4.800195 0.000000 7.928421 7.388681 2.934491 4.604741 5.400581 3.984426 6.267366 6.255486 3.448952 3.457668 6.466196 6.438698 2.189777 2.185475 1.092345 5.443799 5.412015 6.689096 6.655813 7.722068 7.715815 7.278371 6.180498 7.276712 6.122539 4.338172 5.675676 6.956727 7.256655 5.598830 2.541295 0.000000 5.301466 6.722614 5.556728 2.767250 3.416549 2.926393 4.134662 4.320466 2.576575 3.647823 3.582538 5.555845 3.156263 4.032730 3.870091 2.182499 1.094303 3.453221 2.185399 3.928498 3.451770 4.918246 4.840470 4.833448 4.017315 4.375721 3.070085 3.336236 6.294008 5.494277 3.566889 4.668682 0.000000 8.078581 6.784917 8.602405 2.576271 4.739303 4.866202 5.995619 4.113906 3.999472 6.239334 6.296969 4.996570 4.837448 6.777925 6.221891 2.169938 3.444928 1.094496 3.921653 2.191917 3.454655 6.151405 6.893383 4.438491 3.035443 7.043011 6.464309 5.746544 4.926154 5.174484 4.613172 6.988506 4.344121 0.000000 6.059261 8.588445 7.825276 4.662873 5.332125 5.271880 5.733279 6.007437 4.961322 6.027147 4.751945 7.451130 5.535783 6.463096 6.284629 3.424349 2.170233 3.923108 1.095698 3.438742 2.179208 6.242007 6.611433 6.145129 5.612765 6.580016 4.463612 4.022082 8.029294 7.625242 5.685437 6.953278 2.506592 5.017278 0.000000 8.600185 8.647781 10.227751 4.564885 6.272870 6.562172 7.200465 5.871005 5.841154 7.882483 7.035227 7.055335 6.652542 8.465063 7.964580 3.427288 3.929740 2.170155 3.438726 1.095509 2.181756 7.261061 8.243394 5.847939 4.968661 8.599077 7.238444 6.175295 7.019614 7.410686 6.406991 8.695609 5.023972 2.521444 4.347591 0.000000 7.725680 9.420210 9.912332 5.335074 6.510812 6.721107 7.095713 6.642971 6.204119 7.802365 6.401257 8.071699 6.923869 8.343649 7.992428 3.913135 3.449329 3.445927 2.180899 2.183024 1.094825 7.302836 8.129594 6.580610 5.992924 8.415990 6.439981 5.452333 8.336042 8.408513 6.829280 8.684414 4.355657 4.362460 2.513462 2.517046 0.000000 0.2147507 0.1650355 0.1459782 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= 252 252 253 253 253 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 71362 LenC2= 12523 LenP2D= 38732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 249 250 250 251 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2127.87969173698 -2127.96186754248 -0.082175805504 -2128.12505032011 -0.163182777635 -2128.12267116901 0.002379151105 -2128.16473262683 -0.042061457825 -2128.16663143242 -0.001898805587 -2128.16669564158 -0.000064209159 -2128.16673381044 -0.000038168859 -2128.16679461428 -0.000060803835 -2128.16679469225 -0.000000077970 -2128.16679507807 -0.000000385822 -2128.16679544338 -0.000000365309 -2128.16679547771 -0.000000034338 -2128.16679547833 -0.000000000616 -2128.16679547837 -0.000000000038 -2128.16679547845 -0.000000000078 -2128.16679548 16 2.121452788480e+03 -9.139830038561e+03 2.830312734004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16216377e+00 4.54760743e-01 -7.59881546e-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 17 17 17 8 7 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 0.017883943 -0.024343135 0.021795478 0.032867740 -0.022961644 0.001544145 0.034234440 0.014178377 0.027786174 0.005544936 0.002185410 -0.002299477 0.017646470 -0.001902011 -0.007421540 -0.009954713 -0.008115049 -0.000076684 -0.006890641 0.000499936 -0.001409717 -0.024109013 0.000194825 -0.006210876 0.003533691 0.006143501 -0.004475928 0.002666223 -0.007372725 0.001622829 -0.018619875 0.018262093 -0.009868696 -0.019947268 0.023220956 -0.011200494 -0.000867582 0.001323604 -0.002997188 -0.016967183 -0.006805952 -0.014684130 -0.001987797 0.009961342 0.002493132 -0.003299652 -0.000360413 -0.013140368 0.004616063 0.001222482 0.003137586 -0.001743973 -0.000915285 0.002513021 -0.002938951 -0.001905441 0.009535267 -0.008485107 -0.003192089 -0.008164293 -0.009912648 -0.004523633 0.002637066 -0.002629362 0.008307401 0.004215403 -0.004277460 -0.002781255 0.000126362 0.003674960 0.005821688 0.000304538 0.011247017 -0.004723335 0.002924791 -0.000329268 0.001383640 0.001038760 0.001323962 -0.001939294 -0.002467914 0.004600584 0.001240042 -0.002333844 -0.001206706 -0.001030883 0.003171085 -0.003076740 -0.002915165 0.000419040 -0.001091866 -0.000038038 -0.001387537 0.000659160 0.002252091 0.001680421 0.003612239 0.001692533 0.003023690 0.002343900 0.001579422 -0.004252350 -0.000721848 -0.000683256 0.003591739 -0.002730819 -0.000882963 -0.002603751 -0.004666858 -0.002077778 0.001434258 0.034234440 0.009564938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2128.18738120341 -2128.18739681301 -0.000015609600 -2128.18739681191 0.000000001102 -2128.18739688704 -0.000000075136 -2128.18739690298 -0.000000015940 -2128.18739690567 -0.000000002684 -2128.18739690574 -0.000000000078 -2128.18739690582 -0.000000000073 -2128.18739691 8 2.120498892427e+03 -9.082183956273e+03 2.802023407289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708041 -100.692535 -100.689563 -18.815629 -14.040802 -9.981033 -9.980409 -9.978206 -9.975294 -9.965459 -9.959674 -9.954631 -9.951429 -9.930930 -9.929455 -9.927603 -9.921129 -9.920976 -9.919207 -9.918196 -9.914212 -9.187037 -9.171237 -9.168199 -7.012832 -6.999063 -6.998710 -6.996804 -6.993905 -6.983522 -6.983254 -6.980401 -6.980134 -0.995349 -0.887412 -0.817261 -0.789572 -0.778731 -0.773557 -0.762381 -0.708834 -0.702148 -0.695421 -0.689935 -0.667845 -0.645613 -0.597167 -0.586570 -0.574884 -0.561955 -0.555238 -0.528645 -0.506575 -0.477078 -0.468688 -0.458843 -0.452400 -0.436317 -0.432930 -0.427209 -0.417137 -0.407989 -0.405415 -0.400735 -0.391530 -0.386209 -0.377990 -0.371316 -0.363773 -0.357190 -0.355358 -0.349385 -0.342148 -0.338967 -0.332822 -0.328766 -0.314945 -0.298339 -0.289932 -0.274674 -0.269930 -0.260744 -0.258926 -0.256814 -0.254248 -0.240038 -0.230260 -0.211982 -0.191834 -0.061939 -0.055528 -0.050677 -0.040919 -0.034151 -0.028030 -0.021649 0.040991 0.067873 0.076014 0.080045 0.081544 0.086057 0.092677 0.098973 0.109256 0.117990 0.120299 0.125913 0.130045 0.134147 0.137676 0.143291 0.145255 0.148003 0.152419 0.165186 0.168094 0.171736 0.185980 0.198105 0.201581 0.213791 0.217363 0.222429 0.228990 0.238053 0.244406 0.247699 0.256608 0.262149 0.265058 0.272891 0.280353 0.287751 0.289793 0.298317 0.310105 0.316756 0.323360 0.327158 0.336880 0.339017 0.345066 0.353022 0.357930 0.363454 0.366950 0.369310 0.376349 0.379878 0.387209 0.389111 0.399511 0.402961 0.404873 0.415331 0.416962 0.425158 0.437197 0.446039 0.453293 0.455464 0.467396 0.480104 0.491852 0.496032 0.512358 0.516415 0.532163 0.549871 0.556590 0.574697 0.584641 0.598907 0.607559 0.610194 0.614544 0.626421 0.634721 0.640806 0.651717 0.660370 0.677337 0.683448 0.693141 0.706234 0.707983 0.716005 0.736790 0.757588 0.767053 0.779188 0.801087 0.829272 0.848677 0.854816 0.871132 0.890173 0.903213 0.907777 0.919347 0.927992 0.934540 0.943894 0.952304 0.966928 0.996096 1.003981 1.021736 1.030689 1.054413 1.065842 1.069328 1.083441 1.099777 1.112046 1.132266 1.138399 1.153983 1.171885 1.177983 1.183581 1.205531 1.255749 1.272171 1.284333 1.328220 1.350546 1.380577 1.442037 1.503199 1.573939 1.809254 5.870687 5.899112 5.902293 5.905602 5.906048 5.909456 5.916048 5.923576 5.942834 8.666097 8.686679 8.813988 22.256232 22.303865 22.478360 22.492582 22.505414 22.522297 22.545666 22.574326 22.595115 22.616348 22.621069 22.644873 22.663705 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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 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 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|36 H 1S|2S|37 H 1S|2S 0.74383 1.22404 0.97402 1.01215 1.08152 0.92918 1.79916 1.79248 1.79578 0.22806 0.22857 0.22829 0.87258 0.78782 0.82974 0.90945 0.77371 0.85219 0.74383 1.22404 0.97396 1.01226 1.08178 0.92612 1.78886 1.79691 1.80168 0.22886 0.22829 0.22767 0.74148 0.84333 0.90631 0.71697 0.86631 0.95661 0.74383 1.22402 0.97465 1.01026 1.08831 0.92883 1.79248 1.80155 1.79346 0.22834 0.22739 0.22835 0.79008 0.90832 0.80162 0.77721 0.93449 0.79988 1.13227 0.85942 0.93540 0.92402 1.01809 1.26926 1.16040 0.23390 0.42259 0.38054 1.15912 0.83113 0.80366 0.76199 1.21055 0.92954 0.94011 0.40283 0.04900 0.10261 1.17436 0.81397 0.75915 0.34818 0.87869 0.83658 0.86296 -0.06165 -0.08772 0.11139 1.17433 0.81422 0.73544 0.62349 0.91308 0.86156 0.86025 0.15320 0.15012 0.06841 1.17431 0.81421 0.73290 0.63442 0.91429 0.95878 0.76863 0.11841 0.22074 0.06345 1.17436 0.81392 0.76119 0.35024 0.79903 0.93881 0.81335 0.08799 -0.00436 0.11623 1.17429 0.81401 0.74455 0.54251 0.86808 0.91089 0.86424 0.18796 -0.02272 0.18491 1.17448 0.81405 0.73443 0.78380 0.90714 0.83234 0.84072 0.18152 0.18758 0.13331 1.17449 0.81407 0.73708 0.76484 0.75320 0.88760 0.93665 0.08682 0.19894 0.19977 1.17438 0.81403 0.75323 0.54709 0.87589 0.91387 0.82991 0.15673 0.08293 0.17347 1.17450 0.81391 0.74487 0.70846 0.80401 0.93489 0.79263 0.06965 -0.00523 0.11617 1.17434 0.81411 0.74894 0.53873 0.85309 0.93570 0.83835 0.06957 0.14018 0.14937 1.17450 0.81401 0.77850 0.30335 0.77481 0.80096 0.94321 -0.00842 0.14552 -0.09475 1.17433 0.81412 0.75150 0.51133 0.91014 0.81810 0.90614 0.10872 0.22412 0.10519 1.17434 0.81412 0.74947 0.54246 0.88569 0.81172 0.93242 0.08006 0.21768 0.18623 1.17443 0.81413 0.75623 0.53268 0.87835 0.78007 0.94138 0.01623 0.20124 0.12834 1.17443 0.81417 0.75757 0.51821 0.89158 0.78109 0.92684 0.09566 0.20373 0.03078 1.17440 0.81420 0.75324 0.53154 0.90407 0.80054 0.90518 0.15543 0.22929 -0.01343 0.51253 0.23820 0.51289 0.24426 0.51280 0.24589 0.50633 0.20953 0.51105 0.22005 0.51168 0.20792 0.50938 0.21241 0.50946 0.22314 0.50902 0.21255 0.51022 0.22734 0.51061 0.22779 0.51194 0.23393 0.51192 0.23396 0.51534 0.25288 0.51550 0.25306 0.51517 0.25262 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 Cl Cl Cl O N 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 -0.062564 -0.065261 -0.053084 -0.335868 -0.190525 0.364087 -0.354112 -0.400131 0.149241 -0.268717 -0.589356 -0.553449 -0.321524 -0.153869 -0.262370 0.368320 -0.323675 -0.394208 -0.223063 -0.194075 -0.254443 0.249268 0.242854 0.241314 0.284142 0.268901 0.280407 0.278211 0.267403 0.278425 0.262446 0.261600 0.254132 0.254119 0.231780 0.231440 0.232203 0.00000 -1.49917391e+00 3.11358115e-01 -9.60574123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8105 0.7914 -2.4415 4.5943 -151.6799 -150.3605 -145.2476 6.0362 -1.9192 4.2093 -2.5839 -1.2645 3.8484 6.0362 -1.9192 4.2093 -278.2013 140.5335 -121.3862 -87.6962 8.7193 -20.4026 -100.8091 37.0424 -49.8137 -8.5831 -5352.2492 -3411.1043 -2725.2202 140.8085 -249.3663 11.8115 -30.2084 -376.2466 -82.4336 -1575.7647 -1373.1661 -1146.5157 -105.2525 -149.5308 43.5640 0 -2128.1873969 8.379E-9 1.5E-5 -1.9210547,-0.9401336,2.8611882,4.4877666,-1.4268529,3.1294891 C01 [X(C16H16Cl3N1O1)] -1.4991739 0.3113581 -0.9605741 @ -0.000005729 0.000001299 0.000005550 0.000011954 -0.000005357 0.000009598 -0.000041450 -0.000006935 -0.000027982 0.000006031 -0.000013909 0.000029349 -0.000013122 -0.000048286 -0.000030681 0.000009180 0.000036382 0.000024191 -0.000017317 0.000013730 0.000007185 0.000032335 0.000014118 0.000040681 -0.000020255 -0.000009898 -0.000020977 -0.000009552 0.000009770 -0.000007315 -0.000002784 -0.000014347 -0.000013289 -0.000023541 0.000009620 0.000006710 -0.000003954 0.000010287 0.000001863 0.000054507 0.000013864 0.000055256 -0.000015375 -0.000016949 -0.000017419 0.000020425 0.000007579 -0.000010419 0.000002041 0.000004987 -0.000010790 -0.000007142 -0.000008439 -0.000011489 -0.000005180 -0.000003365 -0.000003097 0.000011160 0.000003380 -0.000013634 0.000001448 -0.000001056 -0.000003309 0.000012087 0.000007210 0.000002735 0.000000507 -0.000008639 0.000009520 -0.000001103 -0.000004125 -0.000003072 -0.000000776 -0.000004425 -0.000001630 -0.000005039 -0.000001272 -0.000000705 -0.000002126 0.000010257 0.000000763 -0.000006247 0.000001316 0.000009839 0.000011164 0.000002354 -0.000000803 0.000011125 0.000000764 -0.000002499 0.000001566 0.000003702 0.000001592 -0.000005897 0.000004194 0.000003596 -0.000000476 -0.000000161 -0.000002152 0.000005897 -0.000000712 -0.000005132 -0.000006339 -0.000001077 -0.000006265 0.000002540 -0.000003583 -0.000008097 -0.000000565 -0.000002275 -0.000007669 328.5362999999998 AuxInfo=1/0/N:21,19,20,17,18,15,13,11,12,7,8,10,14,16,6,9,1,2,3,5,4/E:(2,3)(4,5)(8,9)(10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClONC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s1s7;s2s8;s9;s3s10;s13s14;s4;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000247068 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.5362999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,15,13,11,12,7,8,10,14,16,6,9,1,2,3,5,4/E:(2,3)(4,5)(8,9)(10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClONC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s1s7;s2s8;s9;s3s10;s13s14;s4;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4058.inp" -scrdir="/scratch/" chk=000247068-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 000247068 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 35 35 35 16 14 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 34.9688527 34.9688527 34.9688527 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 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 3 3 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000056 0.077668 0.019882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.564742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2031.4742860644 266 604 266 89 89 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 37 37 37 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 0 328.5362999999998 AuxInfo=1/0/N:21,19,20,17,18,15,13,11,12,7,8,10,14,16,6,9,1,2,3,5,4/E:(2,3)(4,5)(8,9)(10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClONC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s1s7;s2s8;s9;s3s10;s13s14;s4;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.775287 0.000000 6.530689 6.697509 0.000000 6.627425 5.432070 6.031699 0.000000 4.142311 3.331208 5.255097 2.925958 0.000000 4.838955 4.122010 4.124793 2.491553 1.416377 0.000000 2.800196 3.413342 5.450686 4.339838 1.480786 2.503206 0.000000 5.206482 2.845418 6.433784 2.922494 1.480793 2.503400 2.532004 0.000000 6.049790 5.100464 4.606963 1.426187 2.495708 1.434847 3.802441 3.068285 0.000000 4.791818 4.537850 2.780342 3.759589 2.479842 1.428142 2.932817 3.706493 2.434461 0.000000 1.888944 4.946160 5.646703 4.744350 2.467365 3.120914 1.537541 3.666074 4.224137 3.412241 0.000000 6.162538 1.896474 6.512296 3.750623 2.535768 3.173114 3.410290 1.533036 3.717495 4.066934 4.808158 0.000000 7.011975 6.133316 4.093707 2.415858 3.783403 2.482681 4.963489 4.411515 1.406405 2.815520 5.270359 4.822815 0.000000 5.947645 5.687879 1.825812 4.206059 3.758614 2.458106 4.324010 4.867204 2.781295 1.403483 4.624574 5.100337 2.406364 0.000000 6.994017 6.415207 2.792243 3.727805 4.308317 2.892119 5.204385 5.191684 2.453862 2.468987 5.465316 5.449378 1.411834 1.407750 0.000000 6.463707 6.292817 6.820302 1.424913 3.428348 3.273689 4.608740 3.524224 2.450665 4.530731 4.615524 4.705743 3.356328 5.041646 4.608628 0.000000 5.804531 6.877301 6.531694 2.500634 3.657027 3.431690 4.506549 4.217057 2.889362 4.431913 4.056407 5.538251 3.630663 4.904534 4.613410 1.412800 0.000000 7.402123 6.920883 8.200527 2.395574 4.423012 4.520171 5.573494 4.107521 3.706044 5.854133 5.630090 5.237827 4.571199 6.402725 5.903538 1.413100 2.462762 0.000000 6.217768 7.965348 7.737605 3.767168 4.781808 4.760283 5.410350 5.256134 4.301553 5.717071 4.693702 6.677302 4.986161 6.204792 5.928579 2.432974 1.413871 2.827423 0.000000 7.719919 8.001446 9.178987 3.699380 5.385489 5.589746 6.319723 5.168860 4.883470 6.869755 6.095804 6.431239 5.702297 7.436501 6.971903 2.435571 2.834245 1.411157 2.443778 0.000000 7.182482 8.479202 8.983435 4.240512 5.543498 5.696302 6.254257 5.671488 5.130159 6.819452 5.690759 7.072936 5.882050 7.360094 6.990770 2.818311 2.458472 2.454216 1.413603 1.415723 0.000000 2.982795 3.120637 6.484667 4.878893 2.103850 3.393456 1.101550 2.532250 4.589836 3.964068 2.168425 3.355907 5.848819 5.364908 6.202007 5.074888 5.102172 5.816585 5.867452 6.493199 6.521016 0.000000 2.924538 3.218832 4.902333 5.013160 2.171107 2.805485 1.107199 3.207967 4.229886 2.723074 2.185640 3.660365 5.205110 4.077249 5.172703 5.473031 5.363982 6.520428 6.347390 7.342816 7.272638 1.761318 0.000000 4.960533 2.997737 7.286885 3.754212 2.107897 3.397101 2.606933 1.103190 4.041123 4.535428 3.644973 2.173341 5.422969 5.790335 6.199123 4.036048 4.623435 4.400132 5.433066 5.245482 5.714214 2.161445 3.407481 0.000000 5.963291 3.797917 6.794509 2.136617 2.123977 2.744155 3.402183 1.105363 2.756403 4.118686 4.270754 2.128770 4.077815 5.082526 5.107789 2.725224 3.700250 3.135848 4.728274 4.304283 4.985339 3.493481 4.159433 1.782387 0.000000 4.172453 4.282834 2.876444 4.670654 2.729238 2.192688 2.623071 4.002360 3.438434 1.092419 3.155779 4.280752 3.907139 2.158349 3.442616 5.357825 5.173381 6.643613 6.360946 7.595444 7.480632 3.619677 2.047860 4.661783 4.649473 0.000000 2.426210 5.521507 4.846224 4.643214 2.778599 2.900832 2.208926 4.173717 3.903329 2.904722 1.099889 5.257427 4.719014 3.907515 4.747593 4.545162 3.799334 5.729416 4.521008 6.220294 5.706617 3.104213 2.581112 4.394699 4.650792 2.754355 0.000000 2.439058 5.433838 6.508526 4.596232 2.771272 3.551395 2.198958 3.700801 4.391092 4.158923 1.099250 5.056780 5.527673 5.319032 5.951579 4.169246 3.555790 5.007383 3.944411 5.282040 4.815177 2.504549 3.107779 3.508927 4.111620 4.101478 1.809313 0.000000 7.043249 2.430485 7.539412 4.208546 3.481496 4.150222 4.354938 2.188344 4.469969 5.127017 5.713026 1.101272 5.550958 6.095470 6.307189 5.112650 6.116133 5.368000 7.170626 6.548189 7.366529 4.123463 4.679068 2.534288 2.447710 5.380626 6.232057 5.827703 0.000000 6.598639 2.429394 5.814629 3.557245 2.784822 2.899647 3.817702 2.200801 3.285053 3.617214 5.162758 1.100261 4.151300 4.426242 4.680254 4.749624 5.592869 5.428659 6.859801 6.726522 7.358159 4.039510 3.898428 3.103662 2.553209 3.971407 5.398254 5.525131 1.810821 0.000000 7.959077 6.955029 4.975201 2.588966 4.644628 3.456225 5.910267 5.071616 2.150903 3.909200 6.169877 5.475670 1.094264 3.412048 2.184300 3.414916 3.829027 4.427766 5.070899 5.533739 5.811497 6.737543 6.235247 6.066198 4.529307 5.001109 5.632742 6.296651 6.053495 4.800195 0.000000 7.928421 7.388681 2.934491 4.604742 5.400581 3.984426 6.267367 6.255486 3.448952 3.457668 6.466196 6.438699 2.189777 2.185475 1.092345 5.443799 5.412016 6.689096 6.655812 7.722068 7.715815 7.278372 6.180499 7.276713 6.122539 4.338172 5.675676 6.956728 7.256655 5.598830 2.541295 0.000000 5.301466 6.722614 5.556727 2.767251 3.416549 2.926393 4.134663 4.320467 2.576575 3.647823 3.582538 5.555846 3.156263 4.032730 3.870091 2.182499 1.094303 3.453221 2.185399 3.928499 3.451770 4.918246 4.840471 4.833449 4.017315 4.375720 3.070085 3.336237 6.294007 5.494277 3.566890 4.668682 0.000000 8.078582 6.784918 8.602405 2.576271 4.739304 4.866202 5.995619 4.113906 3.999472 6.239334 6.296970 4.996570 4.837448 6.777925 6.221891 2.169939 3.444928 1.094497 3.921653 2.191916 3.454655 6.151406 6.893383 4.438491 3.035443 7.043011 6.464310 5.746544 4.926153 5.174484 4.613173 6.988506 4.344122 0.000000 6.059261 8.588445 7.825275 4.662874 5.332125 5.271880 5.733279 6.007437 4.961322 6.027147 4.751945 7.451130 5.535783 6.463096 6.284629 3.424349 2.170233 3.923108 1.095699 3.438743 2.179208 6.242007 6.611433 6.145129 5.612765 6.580015 4.463611 4.022082 8.029293 7.625242 5.685437 6.953278 2.506592 5.017279 0.000000 8.600185 8.647781 10.227750 4.564885 6.272870 6.562172 7.200465 5.871005 5.841153 7.882483 7.035227 7.055335 6.652542 8.465063 7.964579 3.427288 3.929739 2.170155 3.438726 1.095508 2.181756 7.261062 8.243394 5.847939 4.968661 8.599077 7.238444 6.175295 7.019614 7.410686 6.406991 8.695609 5.023972 2.521443 4.347591 0.000000 7.725681 9.420211 9.912332 5.335075 6.510812 6.721107 7.095713 6.642971 6.204120 7.802366 6.401258 8.071699 6.923869 8.343650 7.992428 3.913135 3.449329 3.445926 2.180900 2.183024 1.094825 7.302836 8.129595 6.580611 5.992924 8.415990 6.439982 5.452334 8.336042 8.408513 6.829281 8.684414 4.355658 4.362459 2.513463 2.517045 0.000000 C16H16Cl3NO 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 0 328.5362999999998 AuxInfo=1/0/N:21,19,20,17,18,15,13,11,12,7,8,10,14,16,6,9,1,2,3,5,4/E:(2,3)(4,5)(8,9)(10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClONC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s1s7;s2s8;s9;s3s10;s13s14;s4;s16;s16;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2147507 0.1650355 0.1459782 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= 14535 NPrTT= 71362 LenC2= 12523 LenP2D= 38732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2127.91585928634 -2127.98296379381 -0.067104507463 -2128.13961081885 -0.156647025047 -2128.13560766444 0.004003154409 -2128.18465461085 -0.049046946404 -2128.18723137101 -0.002576760166 -2128.18730025052 -0.000068879502 -2128.18734623098 -0.000045980461 -2128.18734850296 -0.000002271978 -2128.18738093622 -0.000032433267 -2128.18738125169 -0.000000315466 -2128.18738116311 0.000000088575 -2128.18738175182 -0.000000588701 -2128.18738176217 -0.000000010358 -2128.18738176400 -0.000000001824 -2128.18738176418 -0.000000000180 -2128.18738176409 0.000000000084 -2128.18738176408 0.000000000013 -2128.18738176 18 2.120498933914e+03 -9.082184036634e+03 2.802023434891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061334. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 4.17D+02 1.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 9.48D+01 2.31D+00. 111 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 4.76D-01 9.11D-02. 111 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 3.85D-04 2.19D-03. 89 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 7.47D-08 2.10D-05. 10 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 6.99D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.39D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 546 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.896 20.489 203.154 17.578 -4.566 178.806 435.973 42.663 366.464 59.493 -11.379 330.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4040.400S 2018-01-29T00:51:28.000+01:00 -100.70802 -100.69257 -100.68957 -18.81563 -14.04077 -9.98102 -9.98040 -9.97820 -9.97529 -9.96547 -9.95967 -9.95463 -9.95142 -9.93092 -9.92945 -9.92759 -9.92114 -9.92098 -9.91921 -9.91820 -9.91421 -9.18702 -9.17127 -9.16821 -7.01282 -6.99905 -6.99869 -6.99683 -6.99391 -6.98356 -6.98329 -6.98041 -6.98014 -0.99535 -0.88740 -0.81725 -0.78957 -0.77874 -0.77356 -0.76238 -0.70883 -0.70215 -0.69542 -0.68994 -0.66784 -0.64561 -0.59716 -0.58657 -0.57488 -0.56195 -0.55523 -0.52864 -0.50657 -0.47707 -0.46869 -0.45884 -0.45240 -0.43631 -0.43293 -0.42721 -0.41714 -0.40799 -0.40542 -0.40074 -0.39153 -0.38621 -0.37799 -0.37131 -0.36377 -0.35719 -0.35536 -0.34938 -0.34215 -0.33896 -0.33282 -0.32877 -0.31494 -0.29834 -0.28993 -0.27467 -0.26992 -0.26076 -0.25894 -0.25682 -0.25425 -0.24004 -0.23026 -0.21198 -0.19182 -0.06193 -0.05552 -0.05068 -0.04092 -0.03415 -0.02803 -0.02164 0.04101 0.06790 0.07603 0.08005 0.08155 0.08605 0.09268 0.09902 0.10926 0.11800 0.12031 0.12591 0.13005 0.13415 0.13770 0.14330 0.14526 0.14800 0.15242 0.16519 0.16809 0.17173 0.18599 0.19813 0.20158 0.21381 0.21740 0.22241 0.22899 0.23805 0.24440 0.24770 0.25661 0.26214 0.26505 0.27289 0.28035 0.28772 0.28980 0.29833 0.31012 0.31677 0.32336 0.32717 0.33688 0.33902 0.34508 0.35302 0.35795 0.36345 0.36695 0.36932 0.37636 0.37989 0.38721 0.38911 0.39954 0.40297 0.40489 0.41536 0.41697 0.42519 0.43721 0.44605 0.45329 0.45549 0.46740 0.48014 0.49186 0.49602 0.51239 0.51645 0.53217 0.54987 0.55662 0.57470 0.58464 0.59891 0.60754 0.61020 0.61456 0.62643 0.63473 0.64083 0.65176 0.66039 0.67737 0.68344 0.69316 0.70624 0.70799 0.71601 0.73681 0.75758 0.76707 0.77923 0.80109 0.82926 0.84868 0.85481 0.87112 0.89017 0.90321 0.90778 0.91933 0.92799 0.93453 0.94389 0.95231 0.96694 0.99610 1.00397 1.02172 1.03070 1.05443 1.06584 1.06934 1.08346 1.09976 1.11204 1.13227 1.13840 1.15398 1.17188 1.17796 1.18357 1.20553 1.25574 1.27216 1.28433 1.32827 1.35053 1.38058 1.44205 1.50320 1.57395 1.80928 5.87068 5.89913 5.90228 5.90560 5.90604 5.90944 5.91601 5.92357 5.94283 8.66606 8.68666 8.81400 22.25623 22.30387 22.47836 22.49259 22.50542 22.52230 22.54566 22.57434 22.59512 22.61635 22.62107 22.64488 22.66370 22.67333 22.75765 22.76167 31.56020 41.57194 217.54098 217.56332 217.71668 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 Cl Cl Cl O N 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 -0.062554 -0.065193 -0.053127 -0.336003 -0.190665 0.364001 -0.353992 -0.399913 0.149151 -0.268589 -0.589368 -0.553519 -0.321512 -0.153759 -0.262372 0.368751 -0.324176 -0.394160 -0.223093 -0.194017 -0.254468 0.249234 0.242811 0.241241 0.284073 0.268852 0.280393 0.278178 0.267411 0.278473 0.262469 0.261593 0.254254 0.254135 0.231799 0.231444 0.232216 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 Cl Cl Cl O N C C C C C C C C C C C C C C C C -0.062554 -0.065193 -0.053127 -0.336003 -0.190665 0.364001 0.138053 0.125400 0.149151 0.000264 -0.030797 -0.007635 -0.059043 -0.153759 -0.000780 0.368751 -0.069922 -0.140025 0.008706 0.037427 -0.022252 0.00000 -1.66394302e+00 2.53643764e-01 -6.58820519e-01 2.50895848e+02 2.04893198e+01 2.03153576e+02 1.75779666e+01 -4.56566684e+00 1.78806357e+02 -7.8734 -5.3154 -0.0031 -0.0023 -0.0016 4.2206 11.8542 22.1167 26.4980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3930 22.0429 26.4757 37.1950 44.3655 45.6665 56.3748 90.7573 96.2052 131.7107 155.3934 184.9745 189.4516 194.8163 235.5405 257.3744 284.2643 321.0760 334.6533 367.6496 376.6172 410.5832 429.4346 446.5640 491.6880 495.7530 499.2589 554.8898 579.2758 591.4710 603.8680 608.1942 642.9329 686.9576 691.2253 705.4695 730.9759 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