Gaussian 09 GINC-KIMIK2030 CBGUSER 000212289 EM64L-G09RevD.01 18-Nov-2017 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 299.0679999999998 0 1 AuxInfo=1/0/N:15,12,13,9,7,10,19,20,8,14,16,17,11,18,1,2,5,6,4,3/E:(2,3)(7,8)(11,12)(15,16)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s3s7;s3;s8;s8;;s9;s1s11;s2s11;s4s6s14;s14s16;s14s17;s7;s7;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s13;s13;s15;s15;s15;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3157.inp" -scrdir="/scratch/" chk=000212289.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 000212289 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 19 20 16 17 10 11 18 6 8 28 18 38 9 10 21 22 12 13 23 15 24 25 26 27 16 17 29 30 31 32 33 34 18 19 20 35 36 37 19 20 39 40 1.7078 1.7086 1.4736 1.373 1.2194 1.4145 1.5207 1.0415 1.399 1.0197 1.533 1.5243 1.1096 1.1097 1.5316 1.5317 1.1231 1.5264 1.1082 1.1083 1.1023 1.1021 1.4067 1.4067 1.0977 1.0965 1.0965 1.0945 1.098 1.0952 1.5 1.4022 1.4012 1.0965 1.0965 1.0961 1.3958 1.3958 1.0947 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 6 6 8 5 5 18 9 9 9 10 10 21 5 5 5 12 12 13 7 7 7 15 15 24 3 3 3 7 7 26 3 3 16 8 8 8 29 29 30 8 8 8 32 32 33 18 18 19 9 9 9 35 35 36 1 1 11 2 2 11 4 4 6 14 14 16 14 14 17 3 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 8 28 28 18 38 38 10 21 22 21 22 22 12 13 23 13 23 23 15 24 25 24 25 25 7 26 27 26 27 27 16 17 17 29 30 31 30 31 31 32 33 34 33 34 34 19 20 20 35 36 37 36 37 37 11 19 19 11 20 20 6 14 14 16 39 39 17 40 40 114.6712 112.2235 108.5571 108.906 123.3248 112.8291 123.8297 111.0531 110.7293 110.7322 109.6126 109.6031 104.9329 107.7296 108.3574 111.0585 111.5088 108.9406 109.25 111.3455 110.0198 110.0093 109.6388 109.6343 106.0541 102.3174 107.791 108.3549 113.3631 113.3052 111.0845 120.5468 119.9068 119.3207 111.8285 110.8107 112.0159 107.0879 107.8145 107.0242 111.7208 111.2499 111.149 107.222 107.6816 107.6085 118.121 120.687 121.1651 111.6862 111.693 111.191 107.27 107.3751 107.3848 118.8467 120.5717 120.5791 118.8099 120.5313 120.6582 120.9549 124.3195 114.6871 119.1585 120.3259 120.5115 119.1027 120.918 119.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 10 10 8 8 28 28 6 6 6 28 28 28 5 5 38 38 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 12 12 12 23 23 23 7 7 7 24 24 24 25 25 25 3 3 17 17 3 3 16 16 19 19 20 20 18 18 20 20 18 18 19 19 1 1 11 11 2 2 11 11 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 10 10 10 11 11 6 6 6 6 8 8 8 8 8 8 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 7 26 27 16 17 18 38 18 38 12 13 23 12 13 23 4 14 4 14 15 24 25 15 24 25 15 24 25 3 26 27 3 26 27 3 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 19 1 19 2 20 2 20 4 6 4 6 16 39 16 39 17 40 17 40 14 39 14 39 14 40 14 40 177.9994 -62.2414 58.0588 -90.277 95.2185 -77.0392 101.5351 43.3833 -138.0424 160.1132 -79.1127 40.8869 39.893 160.6671 -79.3333 -1.9273 -179.7653 179.6545 1.8165 179.9612 -58.2735 58.2089 57.9395 179.7048 -63.8129 -58.0272 63.7381 -179.7796 179.1866 63.4013 -64.389 -58.1439 -173.9292 58.2805 56.5201 -59.2652 172.9445 55.2176 174.615 -65.9439 -63.5587 55.8387 175.2799 175.7847 -64.8179 54.6233 65.7601 -54.033 -173.9311 -175.8389 64.368 -55.5301 -55.3636 -175.1567 64.9452 -60.0653 60.0695 -179.9894 177.9485 -61.9168 58.0243 61.9046 -177.9607 -58.0196 6.0482 -173.3851 -179.4153 1.1514 -6.1755 173.5506 179.2525 -1.0214 -51.3615 126.3935 126.7765 -55.4685 179.1184 -0.1592 0.9898 -178.2879 -178.9418 0.2422 -0.861 178.323 179.4447 -1.2791 -1.1319 178.1443 -179.404 1.4041 0.8746 -178.3172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69856 LenC2= 11054 LenP2D= 33459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.19D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00204 0.00329 0.00342 0.00359 0.00407 0.00419 0.00473 0.00501 0.00853 0.01269 0.01706 0.01733 0.02027 0.02060 0.02072 0.02093 0.02102 0.02119 0.02192 0.02283 0.03059 0.03577 0.03629 0.04267 0.04560 0.04813 0.04852 0.04900 0.05457 0.05515 0.05518 0.05558 0.05570 0.05619 0.05632 0.05682 0.05886 0.08235 0.08276 0.11073 0.12111 0.12152 0.12754 0.13366 0.14041 0.15621 0.15902 0.15969 0.15991 0.16000 0.16003 0.16007 0.16022 0.16063 0.16090 0.16293 0.16836 0.17448 0.18916 0.21650 0.21915 0.21951 0.22422 0.23251 0.23612 0.23765 0.24018 0.24300 0.24686 0.25030 0.25101 0.25929 0.26546 0.28764 0.29324 0.29384 0.29756 0.30150 0.30461 0.30911 0.31341 0.32637 0.32671 0.32785 0.32795 0.33356 0.33431 0.33561 0.33988 0.34060 0.34067 0.34081 0.34093 0.34146 0.34267 0.34276 0.34378 0.34446 0.34618 0.34720 0.36499 0.41178 0.41861 0.41946 0.42387 0.44548 0.44752 0.45219 0.45343 0.45620 0.47465 0.50733 0.88636 RFO step: Lambda=-3.26015372D-08. 1 2 3 0.00194541 0.00000213 0.00000000 0.00000077 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.43227 3.43109 2.83482 2.62775 2.40482 2.69939 2.85195 1.95762 2.62679 1.92731 2.92407 2.88560 2.09093 2.09135 2.90964 2.90775 2.10259 2.91772 2.09576 2.09582 2.09431 2.09344 2.68688 2.68378 2.08830 2.08603 2.09092 2.08886 2.08841 2.08811 2.84689 2.67638 2.67954 2.08991 2.09003 2.08840 2.64895 2.65527 2.06676 2.06749 2.02532 1.97212 1.86547 1.90609 2.12144 2.01081 2.12613 1.95389 1.92031 1.91957 1.89907 1.90084 1.86798 1.86432 1.91773 1.91596 1.95601 1.90368 1.90565 1.95775 1.91220 1.91210 1.91071 1.91005 1.85837 1.86376 1.88835 1.89887 1.95108 1.94789 1.91174 2.13199 2.11417 2.03422 1.92643 1.92413 1.94437 1.89361 1.89373 1.88013 1.94130 1.92612 1.92495 1.89435 1.87896 1.89686 2.04292 2.15020 2.08969 1.93641 1.93717 1.94323 1.87930 1.88269 1.88249 2.06697 2.08001 2.13611 2.06863 2.07757 2.13691 2.11510 2.13346 2.03414 2.08639 2.07261 2.12408 2.08287 2.12424 2.07537 3.05430 -1.12610 0.94955 -1.50020 1.72465 -1.51155 1.86344 0.58556 -2.32263 2.94163 -1.21606 0.87991 0.86793 2.99343 -1.19379 0.00405 -3.10485 2.89682 -0.21208 3.13638 -1.02111 1.01157 1.02240 -3.13508 -1.10240 -1.03110 1.09460 3.12728 3.12969 1.06755 -1.08039 -1.02729 -3.08943 1.04581 1.00320 -1.05893 3.07631 1.02526 3.11698 -1.07979 -1.07590 1.01582 3.10224 3.09501 -1.09646 0.98996 1.05543 -1.04817 3.13893 3.12526 1.02166 -1.07442 -1.04679 3.13280 1.03672 -1.04402 1.04475 -3.14109 3.11261 -1.08180 1.01554 1.08195 -3.11246 -1.01512 0.06394 -3.06236 3.12587 -0.00043 -0.06820 3.06067 -3.13100 -0.00213 -0.30013 2.80840 2.81198 -0.36268 3.13150 0.00456 0.01831 -3.10863 -3.13208 -0.03142 -0.02072 3.07994 -3.13392 -0.00743 -0.00774 3.11876 3.14156 0.03974 0.01276 -3.08906 0.00000 0.00001 -0.00003 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 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 -0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00025 -0.00018 -0.00015 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00009 -0.00011 -0.00009 -0.00007 -0.00009 -0.00007 -0.00006 -0.00009 -0.00007 0.00007 0.00008 0.00007 0.00008 0.00008 0.00008 0.00006 0.00006 0.00006 -0.00029 0.00000 -0.00034 -0.00005 -0.00013 -0.00003 -0.00010 0.00000 0.00077 0.00073 0.00080 0.00076 -0.00001 0.00010 -0.00004 0.00007 -0.00003 0.00005 -0.00001 0.00008 0.00036 0.00024 0.00008 -0.00005 0.00013 0.00004 0.00003 -0.00006 3.43231 3.43107 2.83478 2.62779 2.40489 2.69947 2.85207 1.95765 2.62668 1.92728 2.92406 2.88560 2.09093 2.09135 2.90965 2.90773 2.10257 2.91772 2.09575 2.09581 2.09432 2.09343 2.68689 2.68374 2.08829 2.08604 2.09092 2.08886 2.08842 2.08811 2.84691 2.67639 2.67954 2.08991 2.09003 2.08840 2.64893 2.65529 2.06676 2.06748 2.02525 1.97216 1.86545 1.90600 2.12151 2.01074 2.12630 1.95389 1.92030 1.91957 1.89906 1.90085 1.86798 1.86433 1.91773 1.91593 1.95600 1.90367 1.90568 1.95773 1.91220 1.91210 1.91072 1.91005 1.85839 1.86376 1.88829 1.89896 1.95109 1.94786 1.91173 2.13217 2.11399 2.03421 1.92643 1.92414 1.94436 1.89362 1.89372 1.88013 1.94132 1.92611 1.92494 1.89436 1.87895 1.89685 2.04284 2.15030 2.08967 1.93640 1.93717 1.94323 1.87931 1.88269 1.88250 2.06699 2.07997 2.13613 2.06863 2.07757 2.13691 2.11502 2.13338 2.03430 2.08639 2.07255 2.12414 2.08288 2.12431 2.07529 3.05329 -1.12714 0.94852 -1.49810 1.72679 -1.51111 1.86316 0.58590 -2.32302 2.94171 -1.21597 0.88001 0.86808 2.99358 -1.19363 0.00386 -3.10500 2.89738 -0.21148 3.13628 -1.02120 1.01149 1.02232 -3.13517 -1.10247 -1.03118 1.09452 3.12722 3.12945 1.06739 -1.08053 -1.02754 -3.08961 1.04566 1.00295 -1.05911 3.07616 1.02527 3.11700 -1.07977 -1.07590 1.01584 3.10224 3.09498 -1.09647 0.98994 1.05534 -1.04828 3.13884 3.12519 1.02157 -1.07450 -1.04685 3.13271 1.03665 -1.04395 1.04483 -3.14102 3.11269 -1.08172 1.01562 1.08201 -3.11240 -1.01506 0.06365 -3.06236 3.12553 -0.00048 -0.06832 3.06064 -3.13110 -0.00213 -0.29936 2.80913 2.81278 -0.36192 3.13148 0.00466 0.01827 -3.10855 -3.13211 -0.03137 -0.02073 3.08002 -3.13356 -0.00719 -0.00766 3.11871 -3.14150 0.03979 0.01278 -3.08912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.006048 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.459570e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 19 20 16 17 10 11 18 6 8 28 18 38 9 10 21 22 12 13 23 15 24 25 26 27 16 17 29 30 31 32 33 34 18 19 20 35 36 37 19 20 39 40 1.8163 1.8157 1.5001 1.3905 1.2726 1.4285 1.5092 1.0359 1.39 1.0199 1.5474 1.527 1.1065 1.1067 1.5397 1.5387 1.1126 1.544 1.109 1.1091 1.1083 1.1078 1.4218 1.4202 1.1051 1.1039 1.1065 1.1054 1.1051 1.105 1.5065 1.4163 1.418 1.1059 1.106 1.1051 1.4018 1.4051 1.0937 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 6 6 8 5 5 18 9 9 9 10 10 21 5 5 5 12 12 13 7 7 7 15 15 24 3 3 3 7 7 26 3 3 16 8 8 8 29 29 30 8 8 8 32 32 33 18 18 19 9 9 9 35 35 36 1 1 11 2 2 11 4 4 6 14 14 16 14 14 17 3 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 8 28 28 18 38 38 10 21 22 21 22 22 12 13 23 13 23 23 15 24 25 24 25 25 7 26 27 26 27 27 16 17 17 29 30 31 30 31 31 32 33 34 33 34 34 19 20 20 35 36 37 36 37 37 11 19 19 11 20 20 6 14 14 16 39 39 17 40 40 116.0421 112.9942 106.8838 109.2109 121.5498 115.2109 121.8185 111.9495 110.0256 109.9831 108.8086 108.9102 107.0275 106.8174 109.8777 109.7767 112.0708 109.0727 109.1859 112.1707 109.5609 109.5554 109.4756 109.4379 106.4769 106.7855 108.1942 108.797 111.7887 111.6059 109.5348 122.154 121.1331 116.5521 110.3762 110.2444 111.404 108.4961 108.5027 107.7237 111.2281 110.3583 110.2913 108.5385 107.6565 108.682 117.0508 123.1972 119.7306 110.9481 110.9917 111.3391 107.6759 107.8699 107.8589 118.4284 119.1757 122.3902 118.5238 119.0362 122.4361 121.1864 122.2383 116.5476 119.5415 118.7519 121.7011 119.3397 121.7099 118.9097 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 11 11 10 10 8 8 28 28 6 6 6 28 28 28 5 5 38 38 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 12 12 12 23 23 23 7 7 7 24 24 24 25 25 25 3 3 17 17 3 3 16 16 19 19 20 20 18 18 20 20 18 18 19 19 1 1 11 11 2 2 11 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 10 10 10 11 11 6 6 6 6 8 8 8 8 8 8 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 7 26 27 16 17 18 38 18 38 12 13 23 12 13 23 4 14 4 14 15 24 25 15 24 25 15 24 25 3 26 27 3 26 27 3 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 19 1 19 2 20 2 20 4 6 4 6 16 39 16 39 17 40 17 40 14 39 14 39 14 40 14 174.9987 -64.5206 54.4052 -85.9554 98.815 -86.6053 106.7675 33.5502 -133.0771 168.5429 -69.675 50.415 49.7287 171.5108 -68.3992 0.2322 -177.8947 165.9758 -12.1511 179.7011 -58.5051 57.9589 58.5795 -179.6267 -63.1627 -59.0777 62.7162 179.1802 179.3179 61.1663 -61.9018 -58.8597 -177.0112 59.9207 57.4792 -60.6724 176.2595 58.7431 178.5898 -61.8675 -61.6444 58.2023 177.745 177.3309 -62.8224 56.7204 60.4716 -60.0558 179.8475 179.0641 58.5368 -61.5599 -59.9765 179.4961 59.3994 -59.8179 59.8598 -179.9713 178.3395 -61.9828 58.1861 61.9913 -178.3309 -58.162 3.6634 -175.4602 179.0991 -0.0245 -3.9073 175.3635 -179.393 -0.1222 -17.1963 160.9092 161.1146 -20.7798 179.4217 0.2612 1.0493 -178.1111 -179.4549 -1.8002 -1.1873 176.4675 -179.5605 -0.4256 -0.4433 178.6916 -180.002 2.2772 0.7308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0679999999998 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74382 1.22404 0.97450 1.00947 1.09117 0.91880 1.79583 1.80115 1.79196 0.22718 0.22745 0.22760 0.84313 0.90305 0.79323 0.77112 0.92483 0.69325 0.74381 1.22404 0.97448 1.00950 1.09093 0.91932 1.80114 1.80140 1.78640 0.22680 0.22741 0.22809 0.91031 0.90656 0.72197 0.88019 0.93049 0.58331 1.13229 0.85940 0.93978 0.91224 0.98621 1.11092 1.35426 0.16855 0.34490 0.44503 1.13243 0.85925 0.97018 0.84344 1.24046 1.13300 1.03863 0.36334 0.29590 0.33925 1.15957 0.83072 0.85344 0.81106 0.79786 1.22513 0.94890 0.05622 0.44776 0.14650 1.15921 0.83113 0.82956 0.70783 0.90476 1.01151 1.16754 0.14073 0.20160 0.45127 1.17427 0.81422 0.72703 0.60840 0.85156 0.88982 0.92943 0.04077 0.13426 0.19255 1.17443 0.81417 0.73846 0.53460 0.85021 0.89290 0.81969 0.02276 0.13418 0.03597 1.17427 0.81432 0.72411 0.59919 0.86352 0.88438 0.91672 0.04980 0.14106 0.18104 1.17446 0.81405 0.75001 0.63605 0.83726 0.77494 0.96438 0.06027 0.08928 0.20602 1.17431 0.81387 0.76615 0.21555 0.80657 0.84635 0.92142 -0.03457 0.13812 -0.24413 1.17421 0.81431 0.72568 0.69381 0.87483 0.93219 0.92097 0.14428 0.22593 0.23006 1.17424 0.81429 0.72893 0.66442 0.92219 0.90986 0.88882 0.23141 0.19921 0.15146 1.17430 0.81391 0.75538 0.42183 0.90671 0.80700 0.91621 -0.10777 0.19137 -0.28543 1.17422 0.81435 0.72653 0.67486 0.88015 0.91746 0.92214 0.14502 0.21713 0.22869 1.17432 0.81384 0.74573 0.67151 0.91303 0.84541 0.85943 0.06367 0.24757 -0.00788 1.17432 0.81384 0.74556 0.67037 0.94778 0.85125 0.81806 0.07028 0.25615 -0.02572 1.17445 0.81392 0.78920 0.24945 0.91560 0.83197 0.77881 0.13475 0.06101 0.16956 1.17433 0.81396 0.74911 0.55002 0.90316 0.78498 0.94558 0.08627 0.20817 0.20503 1.17431 0.81396 0.74695 0.53905 0.91346 0.79637 0.93145 0.14333 0.23446 0.14579 0.50985 0.27418 0.50982 0.27504 0.51070 0.26068 0.51432 0.28961 0.51429 0.28898 0.51732 0.26437 0.51698 0.26343 0.49662 0.20907 0.51097 0.26148 0.51204 0.26515 0.51366 0.25589 0.51629 0.27203 0.51080 0.25991 0.51350 0.27338 0.51437 0.26874 0.51441 0.26908 0.51508 0.26518 0.49392 0.17566 0.50820 0.21009 0.51203 0.21280 -0.2329 -3.2647 -0.8963 3.3935 -119.7479 -139.6328 -133.6441 1.6747 -6.0527 -1.0836 11.2604 -8.6246 -2.6358 1.6747 -6.0527 -1.0836 99.2274 16.8139 7.8106 9.1241 -16.7235 -17.1587 35.4867 5.0098 -6.5478 -6.7633 -12210.2724 -650.2141 -1620.0577 184.6997 -60.7598 103.0219 -239.2836 42.3166 -237.9736 -2357.8169 -2393.7708 -390.6967 -96.2975 -17.2080 25.7403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0679999999998 AuxInfo=1/0/N:15,12,13,9,7,10,19,20,8,14,16,17,11,18,1,2,5,6,4,3/E:(2,3)(7,8)(11,12)(15,16)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s3s7;s3;s8;s8;;s9;s1s11;s2s11;s4s6s14;s14s16;s14s17;s7;s7;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s13;s13;s15;s15;s15;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.568932 0.000000 3.056797 3.034779 0.000000 5.405243 6.476549 6.480751 0.000000 7.693677 6.870491 7.960442 2.799389 0.000000 6.483838 5.506823 6.544312 2.320263 1.428455 0.000000 4.395478 4.664330 2.430043 8.732789 10.187739 8.775401 0.000000 8.466154 7.449720 8.669429 3.402277 1.509187 2.449981 11.004637 0.000000 5.418610 5.770582 3.832631 9.833587 11.199256 9.811926 1.547351 12.136246 0.000000 3.528103 3.730168 1.500120 7.354705 8.730105 7.329146 1.526994 9.616082 2.548014 0.000000 2.789138 2.788591 1.390546 5.125559 6.586997 5.178673 3.721270 7.323294 4.986360 2.452672 0.000000 9.654019 8.962794 10.103058 4.325663 2.448057 3.743501 12.422193 1.539717 13.517571 11.007599 8.737097 0.000000 9.121131 7.106400 8.813456 4.559693 2.494885 3.035004 11.121444 1.538713 12.270930 9.788424 7.548985 2.553197 0.000000 4.105379 4.106029 4.250522 2.436060 3.804914 2.464477 6.536813 4.585790 7.669177 5.138699 2.861908 5.926711 5.092402 0.000000 6.544449 6.916317 4.994645 11.210389 12.644789 11.243115 2.565411 13.522069 1.543989 3.923601 6.272658 14.927814 13.615859 9.049263 0.000000 1.816278 4.094265 2.461642 4.251063 6.189916 4.880587 4.555246 6.964145 5.724321 3.302955 1.421837 8.260567 7.472954 2.434850 7.018786 0.000000 4.093557 1.815657 2.447994 4.858854 5.756143 4.330330 4.668812 6.441444 5.871416 3.397649 1.420196 7.916596 6.454851 2.436678 7.171098 2.417409 0.000000 5.266978 5.353794 5.754923 1.272574 2.459791 1.390035 8.029975 3.267290 9.124552 6.612224 4.366879 4.494802 4.077045 1.506509 10.526931 3.789211 3.843182 0.000000 2.783182 4.624525 3.748280 2.856812 4.927640 3.712793 5.914876 5.714722 7.035214 4.581717 2.474244 6.940538 6.387810 1.416277 8.377997 1.401765 2.808920 2.493207 0.000000 4.626887 2.783425 3.742343 3.708780 4.359105 2.937547 6.007660 5.051258 7.161101 4.655299 2.476273 6.517809 5.136942 1.417952 8.511629 2.810731 1.405109 2.572809 2.451176 0.000000 4.002125 5.302186 2.640478 8.773902 10.484485 9.086226 1.106472 11.240053 2.188872 2.155331 3.930869 12.637141 11.445375 6.725887 2.805343 4.526801 5.072241 8.203395 5.927652 6.362933 0.000000 5.116618 4.305924 2.630446 9.095268 10.393654 8.966278 1.106692 11.114744 2.188491 2.156810 3.972678 12.582135 11.087467 6.805258 2.808713 5.030020 4.687254 8.309903 6.353425 6.085330 1.779384 0.000000 7.928942 7.325831 8.289216 2.928869 2.156838 2.653719 10.679161 1.112645 11.890550 9.345473 6.962426 2.174469 2.175060 4.274403 13.228513 6.515688 6.202296 3.006992 5.268739 4.866020 10.815151 10.790763 0.000000 6.016467 5.518457 4.143896 9.969420 11.075091 9.701701 2.184796 12.058247 1.109027 2.783674 5.174802 13.440810 12.108454 7.730624 2.180743 6.044236 5.834434 9.157643 7.267590 7.095877 3.102304 2.540264 11.908900 0.000000 5.101174 6.323306 4.148526 9.673543 11.155772 9.808182 2.184748 12.169768 1.109058 2.779287 5.139958 13.488091 12.432940 7.657105 2.180279 5.629686 6.144546 9.057151 6.895281 7.331490 2.543684 3.102064 11.927456 1.776981 0.000000 4.362782 3.260826 2.125280 7.476590 8.508701 7.117780 2.194600 9.452208 2.833414 1.108261 2.751878 10.849896 9.516800 5.166075 4.267119 3.778462 3.260850 6.595630 4.875249 4.484662 3.094557 2.525082 9.302529 2.613668 3.162459 0.000000 2.947001 4.511528 2.132724 7.075669 8.623239 7.272501 2.191960 9.601990 2.836336 1.107798 2.687815 10.915482 9.938172 5.059556 4.264661 3.062276 3.800746 6.459437 4.295271 4.860594 2.515574 3.093459 9.330375 3.176237 2.612589 1.810115 0.000000 7.564268 7.472628 8.216533 2.456570 1.035928 1.993283 10.408875 2.092765 11.383442 8.935372 6.827468 2.556310 3.388691 3.994384 12.844126 6.227435 6.181275 2.542381 4.885128 4.822625 10.643435 10.713913 2.501300 11.314194 11.242880 8.788543 8.703423 0.000000 10.263264 9.276161 10.590272 5.011338 2.679930 4.070092 12.844574 2.185591 13.863367 11.396393 9.224649 1.105082 2.822528 6.436670 15.306600 8.817501 8.330960 5.034418 7.517106 6.928359 13.138791 13.005468 3.096857 13.706029 13.827948 11.142918 11.302608 2.847517 0.000000 10.357353 9.554549 10.759645 5.075684 3.422404 4.598555 13.124800 2.183010 14.283860 11.753077 9.419401 1.103881 2.792660 6.667947 15.657318 8.972298 8.577872 5.286325 7.677315 7.201808 13.306542 13.229028 2.531004 14.231189 14.299344 11.623889 11.713396 3.600011 1.792693 0.000000 9.429935 9.382796 10.212233 4.025136 2.722118 3.990759 12.510248 2.199649 13.582898 11.084980 8.831045 1.106466 3.519816 5.976904 15.002757 8.186057 8.163948 4.480846 6.811636 6.781203 12.662096 12.757937 2.510144 13.564306 13.470046 11.001140 10.888968 2.385718 1.794866 1.785072 0.000000 8.467733 6.063866 7.897970 4.441035 2.765372 2.745981 10.188582 2.195721 11.359484 8.897898 6.686959 3.517889 1.105376 4.456999 12.672072 6.758744 5.524933 3.720891 5.803763 4.276097 10.536274 10.098125 2.528558 11.189485 11.582513 8.611588 9.129195 3.740942 3.828719 3.814085 4.371078 0.000000 9.786403 7.479151 9.370435 5.245822 2.748726 3.445083 11.595717 2.184524 12.658917 10.231294 8.113727 2.797299 1.105141 5.691575 14.035505 8.100573 6.953147 4.686804 7.031216 5.646934 12.003403 11.562604 3.097427 12.408304 12.815536 9.854567 10.377599 3.654097 2.614632 3.126936 3.824996 1.794432 0.000000 9.817701 7.781474 9.503252 5.254534 3.458303 4.020661 11.846758 2.183551 13.059967 10.569396 8.276630 2.820269 1.104983 5.897047 14.358373 8.206216 7.196736 4.906109 7.140852 5.931163 12.124685 11.758217 2.510491 12.931959 13.262318 10.342433 10.762997 4.241245 3.207840 2.607720 3.822319 1.784314 1.795728 0.000000 6.325444 7.402244 5.143325 11.285923 12.928128 11.530438 2.828253 13.759638 2.197262 4.244145 6.442439 15.152112 13.927324 9.230291 1.105932 7.042673 7.483253 10.703356 8.429535 8.809609 2.615901 3.169863 13.384899 3.106605 2.544606 4.824624 4.472029 13.077201 15.598123 15.856124 15.173966 12.998888 14.418457 14.635266 0.000000 7.088960 6.725481 5.140797 11.543168 12.859663 11.440971 2.829279 13.662044 2.197864 4.248225 6.471711 15.111275 13.638409 9.293051 1.105998 7.381161 7.230852 10.790346 8.739528 8.614917 3.165046 2.620575 13.369698 2.545787 3.106724 4.483563 4.825873 13.140298 15.491059 15.795822 15.259559 12.649587 14.057347 14.336486 1.785804 0.000000 7.355184 7.757412 5.945694 12.009897 13.388608 12.005003 3.530461 14.334200 2.201598 4.742727 7.162882 15.716588 14.440543 9.868920 1.105133 7.868905 8.034370 11.322764 9.197241 9.345192 3.821862 3.824344 14.087829 2.526145 2.525427 4.961068 4.960847 13.566152 16.049205 16.483982 15.777911 13.511648 14.809479 15.221121 1.787313 1.787241 0.000000 6.671673 4.916192 6.314423 3.233888 2.078883 1.019886 8.451699 3.087969 9.428273 7.005085 5.010240 4.391888 3.237773 2.655054 10.866959 4.968034 3.983681 2.113587 3.999086 2.654707 8.877168 8.583647 3.452336 9.215693 9.484867 6.653371 7.036526 2.786625 4.534781 5.230272 4.782199 2.749386 3.433917 4.282465 11.243040 11.017192 11.598185 0.000000 2.935985 5.717784 4.642201 2.509569 4.992084 3.998096 6.678952 5.763398 7.740738 5.396237 3.469657 6.817799 6.665718 2.166131 9.061682 2.184563 3.902308 2.655241 1.093681 3.434295 6.579045 7.209900 5.251793 8.044220 7.481042 5.773299 4.948335 4.731435 7.446555 7.558726 6.518830 6.237546 7.337021 7.387744 9.029657 9.505064 9.852457 4.493848 0.000000 5.719431 2.885254 4.603033 4.068649 4.008201 2.684531 6.791197 4.587876 7.913239 5.480699 3.451636 6.086815 4.394402 2.199636 9.245698 3.903640 2.158162 2.837311 3.453822 1.094070 7.230333 6.749329 4.556655 7.740243 8.159026 5.158370 5.783383 4.676566 6.411455 6.726418 6.515679 3.454138 4.819793 5.193541 9.616347 9.263276 10.064314 2.160684 4.351359 0.000000 0.5980765 0.0994156 0.0879043 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69856 LenC2= 10904 LenP2D= 32974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.42D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1723.82574716245 -1723.74923165930 0.076515503147 -1724.06977790480 -0.320546245503 -1722.77632993394 1.293447970861 -1724.16917818524 -1.392848251304 -1724.28140979296 -0.112231607714 -1724.28853997545 -0.007130182491 -1724.28941798503 -0.000878009578 -1724.28962868763 -0.000210702602 -1724.28965438882 -0.000025701189 -1724.28971451747 -0.000060128652 -1724.28971361300 0.000000904471 -1724.28971491347 -0.000001300468 -1724.28971499802 -0.000000084553 -1724.28971509607 -0.000000098053 -1724.28971509986 -0.000000003787 -1724.28971510032 -0.000000000466 -1724.28971510028 0.000000000043 -1724.28971510027 0.000000000008 -1724.28971510 19 1.718764465721e+03 -7.626995861996e+03 2.400764199924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.16495170e-02 -1.28444680e+00 -3.52622564e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030694394 0.012642944 0.038394507 -0.017571870 -0.009500810 -0.046345719 -0.001683511 0.007915295 -0.002052445 0.032111135 0.052778951 0.033250833 0.013250290 0.012249749 0.002573683 -0.006702727 -0.007718534 -0.006025525 -0.002774927 -0.004466831 0.000899459 -0.001256577 -0.000637796 0.001089409 -0.000642348 -0.002110020 0.000606684 -0.007530144 0.011377075 -0.004733410 0.004841834 0.003632524 -0.002096896 0.002217846 0.000694132 0.000520013 0.000546662 -0.001743762 -0.001460089 0.008491006 -0.001235566 0.002410992 -0.005972003 -0.002458117 -0.000055139 0.026421187 -0.008666676 -0.025876220 0.014901877 0.007090252 0.033112753 -0.021719825 -0.049975513 -0.028358024 0.002760066 0.002954200 0.007574287 0.005117039 -0.004618186 -0.004395074 0.001730958 -0.003190473 0.001665227 0.001858335 -0.003583659 0.000635954 0.001119285 -0.006425795 0.003783378 0.000479783 -0.000101161 -0.000726822 0.000257426 0.000349769 0.000695806 -0.002408129 -0.005213051 -0.000676439 -0.002538661 -0.003868418 0.002681452 -0.003142087 -0.001365646 -0.003957903 -0.000241144 -0.005987597 0.000948175 0.001899309 0.002417803 -0.004369561 -0.001227151 0.004096096 0.005178556 -0.007256933 0.000722364 -0.002738638 0.002203408 -0.003561389 0.003468241 0.003170595 0.004098420 -0.004745520 -0.000638165 0.004685330 0.004220710 0.000689827 0.001908256 -0.006021454 -0.004866172 -0.004264099 0.000533484 -0.006838607 0.001753292 0.002460652 0.000363892 -0.000223100 -0.000805363 0.001273614 -0.000450254 -0.001264014 0.052778951 0.012364545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1724.31211907738 -1724.31215105103 -0.000031973651 -1724.31215084370 0.000000207328 -1724.31215126373 -0.000000420023 -1724.31215130681 -0.000000043088 -1724.31215131500 -0.000000008186 -1724.31215131587 -0.000000000872 -1724.31215131590 -0.000000000031 -1724.31215131584 0.000000000068 -1724.31215132 9 1.717738704608e+03 -7.562011297982e+03 2.368881456957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719944 -100.717878 -18.793879 -18.747814 -14.060434 -14.027897 -10.016956 -9.998445 -9.989360 -9.987448 -9.958041 -9.950211 -9.946137 -9.937109 -9.936050 -9.901212 -9.898383 -9.890066 -9.887441 -9.886466 -9.198752 -9.196700 -7.024821 -7.022730 -7.010809 -7.010113 -7.008796 -7.008065 -0.975789 -0.968273 -0.902303 -0.835332 -0.805539 -0.781415 -0.762973 -0.733259 -0.705994 -0.688431 -0.681920 -0.658304 -0.624970 -0.599868 -0.573898 -0.570727 -0.550272 -0.527979 -0.527327 -0.501034 -0.479713 -0.476333 -0.457283 -0.438677 -0.433762 -0.422660 -0.412411 -0.407809 -0.405072 -0.396668 -0.388187 -0.382428 -0.366301 -0.365310 -0.354003 -0.352554 -0.348124 -0.341102 -0.331404 -0.328656 -0.322711 -0.321643 -0.308298 -0.304635 -0.300233 -0.297613 -0.288572 -0.287808 -0.283619 -0.278540 -0.245468 -0.242043 -0.237945 -0.233011 -0.221652 -0.198426 -0.092392 -0.068294 -0.051295 -0.012376 -0.002932 0.040281 0.043926 0.064775 0.077647 0.088565 0.089721 0.102804 0.109990 0.112881 0.115141 0.120491 0.123758 0.133991 0.140317 0.142924 0.147708 0.149093 0.158770 0.165436 0.166386 0.171058 0.174111 0.178639 0.182778 0.187629 0.190334 0.195111 0.196345 0.201258 0.212761 0.224436 0.233232 0.238544 0.241724 0.244729 0.255796 0.256957 0.269550 0.270743 0.273784 0.280112 0.287313 0.289346 0.291142 0.305298 0.310801 0.313551 0.318429 0.324879 0.325337 0.334728 0.340003 0.350039 0.353962 0.359979 0.366075 0.367402 0.377826 0.385032 0.387259 0.394057 0.400811 0.409963 0.418365 0.430016 0.430993 0.440750 0.443365 0.457690 0.466283 0.474500 0.490836 0.505811 0.512728 0.518089 0.528590 0.535866 0.556808 0.585801 0.605622 0.608618 0.611128 0.626300 0.650812 0.658595 0.674761 0.685656 0.699036 0.705323 0.719652 0.745562 0.759980 0.766434 0.806533 0.823048 0.830909 0.851160 0.853028 0.869215 0.880395 0.887975 0.898413 0.914485 0.924252 0.940550 0.951629 0.967968 0.979741 0.984867 0.996856 1.001919 1.010222 1.031227 1.040347 1.050192 1.056473 1.075802 1.079061 1.098600 1.100525 1.115025 1.122515 1.125860 1.143364 1.146094 1.153558 1.172062 1.174889 1.192741 1.245378 1.253739 1.287250 1.307653 1.363285 1.387722 1.422809 1.536129 1.689168 1.761299 5.867638 5.872196 5.891576 5.901999 5.907347 5.919161 8.783419 8.856978 22.241739 22.474691 22.488369 22.499683 22.536369 22.569648 22.586965 22.629527 22.633550 22.636946 22.642554 22.656565 22.680012 22.762151 31.436826 31.505028 41.551630 41.553892 217.682277 217.768205 137.016895 137.016885 29.116583 29.117751 22.046036 22.049592 15.956422 15.955451 15.955026 15.955027 15.959121 15.953683 15.953598 15.953249 15.960562 15.959187 15.957252 15.956524 15.956680 15.957729 21.398414 21.398398 20.478996 20.479016 20.497730 20.498310 20.497658 20.498281 2.488398 2.305648 2.263504 1.889230 2.544291 2.052230 2.221797 1.503821 1.775670 2.020208 1.743847 1.609650 1.363087 1.714039 1.644002 1.763265 1.680817 1.441081 1.241283 1.467057 1.643766 1.507824 1.581109 1.165122 1.009843 1.735913 1.272236 1.707890 1.217822 1.721797 1.075744 1.212332 1.348578 1.933493 1.179129 1.344032 1.823295 1.069434 1.345098 1.588934 1.567333 1.393305 1.226456 1.240625 1.357479 1.524143 1.883633 1.128824 2.341867 2.403254 1.940833 2.146945 1.835837 1.966580 2.355789 1.840081 1.795941 1.594293 2.782473 2.283678 2.552069 1.967495 1.739168 1.547552 1.697230 1.250644 1.124344 1.256187 1.272534 1.708881 1.267097 1.348817 1.043617 1.443856 1.348770 1.249012 1.307093 1.460370 1.482531 1.337896 1.127619 1.212080 0.827309 1.336523 1.524533 1.302871 1.306167 1.279491 1.308306 1.356442 1.636399 1.419273 1.588537 1.635522 1.595808 1.428204 1.623911 1.618920 1.232716 1.549474 1.693240 1.547069 1.666467 1.506964 1.326391 1.520727 1.374639 1.576860 1.688337 1.648796 1.642748 1.385176 1.686183 1.863090 1.758885 1.779917 1.797484 1.393355 2.378204 1.952266 2.116809 2.394189 2.021051 2.425398 2.184004 1.955843 2.009510 2.040179 2.233292 2.086035 2.450306 2.139582 2.323719 2.314812 2.259955 2.202173 2.402045 2.703441 2.590263 2.209756 2.005964 2.714834 2.746806 2.383018 2.277268 2.412427 2.794823 2.794267 2.929769 2.611596 2.882947 2.550946 2.718214 2.662261 2.527178 2.722205 2.507221 2.886488 2.914348 2.907391 2.826076 2.786482 2.918006 2.867639 2.780954 2.996284 3.065251 3.049015 3.048841 2.890677 3.047467 2.930082 2.910516 2.805612 2.822196 2.757823 2.836721 2.654545 2.596929 2.962120 2.712384 2.598236 2.687266 2.694266 2.938604 3.161180 2.741495 2.759149 3.328219 3.007366 2.659442 2.678970 2.935903 3.269393 3.339849 3.069882 2.824661 3.785263 5.164209 5.358402 16.516431 16.516302 16.575370 16.561285 16.532371 16.510837 34.852161 34.896448 57.408273 57.410922 57.412867 57.414745 57.407011 57.403963 57.404058 57.389009 57.390984 57.391660 57.379406 57.372550 57.399349 57.383962 80.093052 80.050795 105.844115 105.841952 561.907937 562.002071 1.717738704608D+03 PT5057.700S 2017-11-18T18:29:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.038406 0.033843 -0.253575 -0.215889 -0.277158 -0.405132 -0.362319 -0.017362 -0.348423 -0.306727 0.596352 -0.736268 -0.684829 0.406486 -0.700550 -0.326630 -0.321884 0.081291 -0.420593 -0.439137 0.215969 0.215137 0.228626 0.196072 0.196725 0.218308 0.219589 0.294305 0.227547 0.222813 0.230451 0.211688 0.229287 0.213116 0.216893 0.216514 0.219749 0.330429 0.281713 0.275170 0.00000 -14.02790 -10.01696 -9.99845 -9.98936 -9.98745 -9.95804 -9.95021 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0.42172 0.23330 -0.83203 -0.89482 -0.44141 0.82275 -1.68059 2.26114 -0.14884 -3.11206 0.03049 -0.22988 0.51185 -0.23059 -0.04280 0.00361 -0.08410 0.02099 0.03960 -0.02592 -0.20990 0.17791 -0.08799 -0.10294 -0.07519 -0.01444 -0.15732 -0.00051 0.02527 -0.00239 -0.00380 -0.01926 -0.02033 0.00476 0.00809 -0.11505 -0.00142 -0.01668 0.03425 -0.04802 -0.04184 0.03751 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22401 0.97484 1.00990 1.09195 0.92532 1.79568 1.79788 1.79371 0.22767 0.22802 0.22800 0.83518 0.85764 0.80866 0.81381 0.87845 0.78177 0.74384 1.22401 0.97481 1.00994 1.09190 0.92526 1.80108 1.79977 1.78643 0.22724 0.22782 0.22871 0.90422 0.88242 0.71441 0.91224 0.91402 0.65137 1.13233 0.85939 0.94203 0.91436 0.95865 1.17514 1.29669 0.16697 0.38545 0.42762 1.13252 0.85919 0.97170 0.86671 1.25262 1.09207 1.02956 0.41577 0.34935 0.30766 1.15957 0.83072 0.85333 0.81037 0.79626 1.20012 0.97623 0.06776 0.42641 0.14998 1.15919 0.83111 0.82547 0.72940 0.90841 1.05419 1.12044 0.14951 0.27130 0.36726 1.17428 0.81424 0.72717 0.60868 0.84559 0.90030 0.92330 0.03401 0.15028 0.18635 1.17443 0.81417 0.73865 0.53494 0.83813 0.87578 0.85068 0.01672 0.13609 0.05161 1.17430 0.81432 0.72395 0.60849 0.85247 0.88857 0.91047 0.04986 0.14992 0.16932 1.17448 0.81408 0.74860 0.63846 0.80872 0.82264 0.92962 0.05092 0.12253 0.17242 1.17437 0.81393 0.76671 0.25648 0.80710 0.84698 0.89398 -0.01737 0.07379 -0.17395 1.17424 0.81432 0.72499 0.69738 0.87172 0.92893 0.91135 0.14859 0.22652 0.20822 1.17426 0.81432 0.72744 0.67340 0.91988 0.92018 0.86715 0.23075 0.22106 0.12465 1.17435 0.81391 0.75394 0.46634 0.89379 0.82321 0.89130 -0.06456 0.12227 -0.23305 1.17426 0.81437 0.72520 0.68559 0.87148 0.91347 0.91583 0.14560 0.21762 0.22272 1.17447 0.81385 0.74038 0.73179 0.88939 0.82084 0.83466 0.05052 0.19012 0.02480 1.17447 0.81385 0.74063 0.72680 0.92814 0.83616 0.77921 0.06022 0.20543 0.02219 1.17451 0.81398 0.78877 0.23594 0.89706 0.79333 0.80490 0.12132 0.10079 0.12993 1.17436 0.81396 0.75161 0.56279 0.89700 0.79882 0.92589 0.07031 0.19780 0.19918 1.17433 0.81398 0.74742 0.55229 0.90662 0.81390 0.90797 0.11467 0.21935 0.12105 0.51094 0.27383 0.51100 0.27556 0.51520 0.25546 0.51371 0.29167 0.51363 0.29057 0.51467 0.27199 0.51396 0.27055 0.49739 0.20637 0.50789 0.26652 0.50902 0.27332 0.51016 0.27010 0.51142 0.27297 0.50833 0.27089 0.50939 0.27839 0.51056 0.27539 0.51057 0.27614 0.51108 0.27111 0.49454 0.18114 0.50326 0.19440 0.51172 0.23624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.016327 -0.019483 -0.258622 -0.277163 -0.270754 -0.416285 -0.364188 -0.031199 -0.341677 -0.282466 0.557985 -0.706253 -0.673087 0.358514 -0.686138 -0.270809 -0.287106 0.139458 -0.391722 -0.371587 0.215221 0.213440 0.229343 0.194623 0.195804 0.213340 0.215482 0.296236 0.225587 0.217656 0.219743 0.215605 0.220777 0.212210 0.214051 0.213292 0.217803 0.324321 0.302341 0.252034 0.00000 -7.52636567e-02 -1.10341163e+00 -3.84957468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1913 -2.8046 -0.9785 2.9765 -115.4095 -137.4497 -138.2358 3.3253 -8.7114 -1.2280 14.9555 -7.0847 -7.8708 3.3253 -8.7114 -1.2280 77.7060 52.6278 29.8853 17.6473 0.8865 -4.4370 29.7335 12.1079 4.9521 -7.5856 -12708.5071 -729.4613 -1574.9686 285.0886 -89.8265 139.6799 -303.3559 -4.2392 -311.6379 -2452.7000 -2533.5134 -381.1311 -125.0202 -21.8074 24.2798 0 -1724.3121513 6.255E-9 1.368E-5 11.1190346,-5.2672896,-5.8517451,2.4722537,-6.476686,-0.9129665 C01 [X(C14H20Cl2N2O2)] -0.0752637 -1.1034116 -0.3849575 @ -0.000009801 -0.000000615 -0.000002680 -0.000006758 -0.000007891 -0.000006198 -0.000029439 0.000007385 -0.000010541 0.000022619 0.000022229 0.000027376 -0.000011963 -0.000021450 -0.000005741 -0.000051452 0.000017128 0.000052666 -0.000006162 -0.000008156 0.000006999 0.000023237 0.000019784 -0.000012943 0.000001226 -0.000001939 0.000002412 0.000033941 0.000009919 -0.000005905 0.000009914 -0.000013638 0.000007672 -0.000004246 -0.000003396 -0.000009726 -0.000000272 0.000002799 0.000008231 -0.000014894 0.000005749 0.000007713 0.000001688 0.000003592 0.000002318 0.000004269 -0.000015790 -0.000018201 -0.000003447 0.000010748 0.000026173 -0.000000408 -0.000045583 -0.000068315 0.000002008 0.000011879 0.000007735 0.000002105 -0.000003409 -0.000013170 -0.000001683 0.000002578 -0.000000981 0.000000477 0.000000816 -0.000002537 0.000003823 -0.000006538 -0.000000095 -0.000000094 0.000000454 0.000002885 0.000001095 0.000000773 0.000002584 -0.000003033 -0.000003584 0.000003249 0.000003293 0.000005678 0.000008299 0.000008430 0.000009261 0.000006066 0.000000682 0.000004485 0.000000943 0.000002774 0.000003267 -0.000003019 0.000001324 0.000001828 -0.000002711 0.000001161 -0.000002511 -0.000001762 0.000002331 -0.000001905 -0.000001888 -0.000000922 -0.000002301 -0.000002860 0.000001774 -0.000001113 0.000001313 -0.000000030 -0.000003655 0.000003075 0.000000016 -0.000000929 0.000003518 0.000017911 0.000005229 -0.000010414 0.000003425 0.000000409 -0.000004406 -0.000004920 -0.000001590 0.000002868 299.0679999999998 AuxInfo=1/0/N:15,12,13,9,7,10,19,20,8,14,16,17,11,18,1,2,5,6,4,3/E:(2,3)(7,8)(11,12)(15,16)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s3s7;s3;s8;s8;;s9;s1s11;s2s11;s4s6s14;s14s16;s14s17;s7;s7;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s13;s13;s15;s15;s15;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000212289 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.0679999999998 0 1 AuxInfo=1/0/N:15,12,13,9,7,10,19,20,8,14,16,17,11,18,1,2,5,6,4,3/E:(2,3)(7,8)(11,12)(15,16)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s3s7;s3;s8;s8;;s9;s1s11;s2s11;s4s6s14;s14s16;s14s17;s7;s7;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s13;s13;s15;s15;s15;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21533.inp" -scrdir="/scratch/" chk=000212289-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 000212289 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000046 0.081327 0.026416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.951445e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1751.0789713532 256 584 256 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0679999999998 AuxInfo=1/0/N:15,12,13,9,7,10,19,20,8,14,16,17,11,18,1,2,5,6,4,3/E:(2,3)(7,8)(11,12)(15,16)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s3s7;s3;s8;s8;;s9;s1s11;s2s11;s4s6s14;s14s16;s14s17;s7;s7;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s13;s13;s15;s15;s15;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.568932 0.000000 3.056798 3.034779 0.000000 5.405242 6.476550 6.480751 0.000000 7.693677 6.870491 7.960443 2.799390 0.000000 6.483837 5.506822 6.544312 2.320263 1.428455 0.000000 4.395478 4.664330 2.430043 8.732789 10.187739 8.775400 0.000000 8.466153 7.449720 8.669430 3.402278 1.509188 2.449982 11.004637 0.000000 5.418610 5.770582 3.832631 9.833587 11.199255 9.811926 1.547351 12.136246 0.000000 3.528103 3.730168 1.500119 7.354705 8.730105 7.329145 1.526993 9.616082 2.548014 0.000000 2.789138 2.788591 1.390546 5.125559 6.586997 5.178673 3.721269 7.323294 4.986359 2.452671 0.000000 9.654018 8.962794 10.103058 4.325662 2.448056 3.743501 12.422192 1.539716 13.517571 11.007598 8.737097 0.000000 9.121131 7.106400 8.813457 4.559694 2.494885 3.035004 11.121444 1.538713 12.270930 9.788423 7.548985 2.553198 0.000000 4.105379 4.106029 4.250522 2.436060 3.804914 2.464476 6.536813 4.585790 7.669177 5.138699 2.861909 5.926711 5.092402 0.000000 6.544450 6.916316 4.994645 11.210389 12.644789 11.243115 2.565411 13.522069 1.543989 3.923601 6.272657 14.927813 13.615859 9.049263 0.000000 1.816278 4.094265 2.461642 4.251063 6.189917 4.880587 4.555245 6.964145 5.724320 3.302954 1.421838 8.260567 7.472954 2.434850 7.018785 0.000000 4.093557 1.815657 2.447994 4.858854 5.756143 4.330330 4.668811 6.441444 5.871415 3.397648 1.420196 7.916596 6.454851 2.436678 7.171098 2.417409 0.000000 5.266977 5.353794 5.754922 1.272575 2.459792 1.390035 8.029974 3.267290 9.124551 6.612223 4.366879 4.494802 4.077046 1.506509 10.526930 3.789211 3.843181 0.000000 2.783182 4.624524 3.748280 2.856813 4.927640 3.712793 5.914876 5.714723 7.035213 4.581716 2.474244 6.940538 6.387811 1.416277 8.377997 1.401765 2.808920 2.493207 0.000000 4.626887 2.783425 3.742343 3.708781 4.359106 2.937547 6.007660 5.051258 7.161100 4.655299 2.476273 6.517810 5.136943 1.417952 8.511628 2.810731 1.405109 2.572809 2.451176 0.000000 4.002126 5.302186 2.640478 8.773903 10.484486 9.086226 1.106472 11.240053 2.188871 2.155332 3.930869 12.637141 11.445376 6.725888 2.805342 4.526801 5.072241 8.203395 5.927653 6.362933 0.000000 5.116619 4.305924 2.630447 9.095269 10.393654 8.966278 1.106693 11.114745 2.188491 2.156811 3.972678 12.582135 11.087467 6.805258 2.808713 5.030020 4.687254 8.309902 6.353425 6.085330 1.779384 0.000000 7.928941 7.325831 8.289216 2.928869 2.156838 2.653719 10.679160 1.112645 11.890550 9.345473 6.962426 2.174469 2.175061 4.274402 13.228512 6.515688 6.202295 3.006992 5.268738 4.866020 10.815151 10.790763 0.000000 6.016467 5.518458 4.143896 9.969420 11.075091 9.701701 2.184797 12.058247 1.109026 2.783674 5.174802 13.440809 12.108455 7.730625 2.180743 6.044236 5.834434 9.157642 7.267590 7.095877 3.102303 2.540264 11.908899 0.000000 5.101174 6.323306 4.148525 9.673543 11.155772 9.808181 2.184748 12.169768 1.109058 2.779287 5.139957 13.488090 12.432940 7.657105 2.180279 5.629685 6.144545 9.057150 6.895281 7.331490 2.543684 3.102064 11.927455 1.776981 0.000000 4.362783 3.260826 2.125280 7.476591 8.508701 7.117780 2.194600 9.452209 2.833413 1.108261 2.751878 10.849896 9.516800 5.166075 4.267118 3.778462 3.260850 6.595630 4.875249 4.484661 3.094557 2.525082 9.302529 2.613668 3.162459 0.000000 2.947002 4.511529 2.132724 7.075670 8.623240 7.272502 2.191959 9.601991 2.836336 1.107798 2.687815 10.915482 9.938172 5.059557 4.264660 3.062276 3.800746 6.459437 4.295271 4.860594 2.515574 3.093459 9.330375 3.176237 2.612588 1.810115 0.000000 7.564268 7.472627 8.216533 2.456570 1.035928 1.993282 10.408875 2.092765 11.383442 8.935371 6.827468 2.556309 3.388691 3.994384 12.844126 6.227435 6.181275 2.542381 4.885128 4.822625 10.643436 10.713914 2.501299 11.314194 11.242880 8.788543 8.703424 0.000000 10.263263 9.276161 10.590272 5.011337 2.679929 4.070092 12.844573 2.185591 13.863367 11.396393 9.224649 1.105082 2.822528 6.436669 15.306600 8.817501 8.330960 5.034418 7.517106 6.928360 13.138791 13.005468 3.096857 13.706028 13.827948 11.142919 11.302608 2.847517 0.000000 10.357352 9.554549 10.759645 5.075684 3.422404 4.598556 13.124799 2.183010 14.283859 11.753076 9.419401 1.103882 2.792660 6.667946 15.657317 8.972298 8.577872 5.286325 7.677315 7.201808 13.306542 13.229028 2.531004 14.231189 14.299343 11.623889 11.713396 3.600011 1.792693 0.000000 9.429935 9.382795 10.212234 4.025136 2.722118 3.990759 12.510248 2.199649 13.582897 11.084980 8.831045 1.106465 3.519816 5.976904 15.002757 8.186058 8.163948 4.480846 6.811637 6.781204 12.662097 12.757938 2.510144 13.564306 13.470046 11.001140 10.888969 2.385718 1.794865 1.785072 0.000000 8.467733 6.063866 7.897970 4.441036 2.765372 2.745981 10.188581 2.195721 11.359483 8.897897 6.686959 3.517889 1.105376 4.456998 12.672071 6.758744 5.524932 3.720891 5.803762 4.276097 10.536274 10.098125 2.528558 11.189484 11.582513 8.611588 9.129196 3.740942 3.828719 3.814084 4.371078 0.000000 9.786402 7.479151 9.370434 5.245822 2.748725 3.445083 11.595716 2.184524 12.658916 10.231293 8.113727 2.797299 1.105141 5.691574 14.035505 8.100572 6.953147 4.686803 7.031215 5.646934 12.003403 11.562604 3.097427 12.408304 12.815535 9.854566 10.377599 3.654096 2.614632 3.126936 3.824995 1.794432 0.000000 9.817701 7.781475 9.503252 5.254534 3.458303 4.020662 11.846758 2.183551 13.059966 10.569396 8.276630 2.820270 1.104983 5.897046 14.358373 8.206217 7.196736 4.906109 7.140852 5.931164 12.124686 11.758217 2.510491 12.931959 13.262318 10.342433 10.762998 4.241245 3.207840 2.607719 3.822319 1.784315 1.795728 0.000000 6.325444 7.402244 5.143324 11.285923 12.928128 11.530437 2.828253 13.759638 2.197263 4.244145 6.442438 15.152111 13.927324 9.230291 1.105932 7.042673 7.483253 10.703355 8.429535 8.809608 2.615900 3.169862 13.384898 3.106605 2.544606 4.824623 4.472029 13.077200 15.598123 15.856123 15.173966 12.998887 14.418456 14.635266 0.000000 7.088960 6.725481 5.140797 11.543168 12.859664 11.440971 2.829279 13.662044 2.197864 4.248226 6.471711 15.111275 13.638409 9.293052 1.105998 7.381161 7.230852 10.790346 8.739527 8.614916 3.165045 2.620574 13.369697 2.545788 3.106724 4.483563 4.825873 13.140298 15.491058 15.795822 15.259559 12.649586 14.057347 14.336486 1.785804 0.000000 7.355184 7.757412 5.945694 12.009898 13.388609 12.005003 3.530462 14.334201 2.201598 4.742727 7.162882 15.716588 14.440543 9.868921 1.105133 7.868905 8.034371 11.322764 9.197241 9.345192 3.821861 3.824344 14.087829 2.526145 2.525428 4.961068 4.960847 13.566153 16.049205 16.483982 15.777912 13.511648 14.809479 15.221121 1.787313 1.787241 0.000000 6.671674 4.916192 6.314424 3.233889 2.078883 1.019886 8.451699 3.087969 9.428273 7.005085 5.010241 4.391888 3.237773 2.655054 10.866959 4.968034 3.983681 2.113587 3.999086 2.654707 8.877169 8.583647 3.452336 9.215693 9.484867 6.653371 7.036527 2.786625 4.534781 5.230272 4.782199 2.749385 3.433916 4.282465 11.243040 11.017192 11.598185 0.000000 2.935984 5.717784 4.642201 2.509570 4.992085 3.998096 6.678951 5.763399 7.740738 5.396237 3.469657 6.817799 6.665718 2.166132 9.061681 2.184563 3.902308 2.655241 1.093681 3.434296 6.579046 7.209900 5.251793 8.044219 7.481042 5.773299 4.948335 4.731435 7.446555 7.558726 6.518830 6.237546 7.337021 7.387745 9.029657 9.505064 9.852457 4.493849 0.000000 5.719431 2.885253 4.603034 4.068649 4.008201 2.684531 6.791197 4.587876 7.913239 5.480699 3.451637 6.086815 4.394402 2.199636 9.245698 3.903641 2.158162 2.837310 3.453822 1.094070 7.230334 6.749330 4.556655 7.740243 8.159026 5.158370 5.783384 4.676566 6.411454 6.726417 6.515679 3.454137 4.819793 5.193541 9.616347 9.263276 10.064314 2.160684 4.351360 0.000000 C14H20Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0679999999998 AuxInfo=1/0/N:15,12,13,9,7,10,19,20,8,14,16,17,11,18,1,2,5,6,4,3/E:(2,3)(7,8)(11,12)(15,16)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s3s7;s3;s8;s8;;s9;s1s11;s2s11;s4s6s14;s14s16;s14s17;s7;s7;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s13;s13;s15;s15;s15;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5980765 0.0994156 0.0879043 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69856 LenC2= 10904 LenP2D= 32974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.42D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1723.87098210707 -1723.21929932969 0.651682777376 -1723.80992918953 -0.590629859839 -1724.27390773544 -0.463978545909 -1724.28939033082 -0.015482595380 -1724.31037367770 -0.020983346882 -1724.31154604331 -0.001172365609 -1724.31182163149 -0.000275588177 -1724.31187718932 -0.000055557828 -1724.31190146501 -0.000024275690 -1724.31190804646 -0.000006581457 -1724.31205526243 -0.000147215972 -1724.31205547650 -0.000000214061 -1724.31205542818 0.000000048313 -1724.31205562717 -0.000000198991 -1724.31205563968 -0.000000012510 -1724.31205564026 -0.000000000578 -1724.31205564048 -0.000000000217 -1724.31205564047 0.000000000009 -1724.31205564 19 1.717739080124e+03 -7.562012084815e+03 2.368881977697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589052. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.30D+02 1.08D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.33D+02 2.80D+00. 120 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 6.90D-01 9.29D-02. 120 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 5.66D-04 2.23D-03. 76 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 8.33D-08 2.15D-05. 8 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 8.33D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.02D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 566 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.905 -0.894 201.920 8.555 -0.762 117.251 424.055 1.471 412.729 28.168 -11.784 194.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2885.300S 2017-11-18T18:41:19.000+01:00 -100.71993 -100.71786 -18.79388 -18.74781 -14.06042 -14.02789 -10.01695 -9.99845 -9.98936 -9.98745 -9.95804 -9.95021 -9.94614 -9.93710 -9.93605 -9.90121 -9.89838 -9.89006 -9.88743 -9.88647 -9.19874 -9.19668 -7.02481 -7.02271 -7.01080 -7.01010 -7.00878 -7.00805 -0.97579 -0.96827 -0.90230 -0.83533 -0.80553 -0.78141 -0.76297 -0.73326 -0.70599 -0.68843 -0.68192 -0.65830 -0.62497 -0.59987 -0.57390 -0.57073 -0.55027 -0.52798 -0.52733 -0.50103 -0.47971 -0.47633 -0.45728 -0.43867 -0.43376 -0.42266 -0.41241 -0.40781 -0.40507 -0.39667 -0.38819 -0.38243 -0.36630 -0.36531 -0.35400 -0.35255 -0.34812 -0.34110 -0.33140 -0.32865 -0.32271 -0.32164 -0.30830 -0.30463 -0.30023 -0.29761 -0.28857 -0.28781 -0.28360 -0.27853 -0.24546 -0.24204 -0.23794 -0.23301 -0.22165 -0.19842 -0.09239 -0.06830 -0.05129 -0.01237 -0.00293 0.04028 0.04392 0.06478 0.07765 0.08856 0.08972 0.10281 0.11000 0.11289 0.11514 0.12049 0.12376 0.13398 0.14031 0.14293 0.14772 0.14910 0.15877 0.16544 0.16639 0.17105 0.17411 0.17864 0.18277 0.18763 0.19034 0.19512 0.19634 0.20126 0.21276 0.22443 0.23323 0.23854 0.24172 0.24469 0.25579 0.25696 0.26955 0.27074 0.27378 0.28011 0.28731 0.28935 0.29114 0.30528 0.31080 0.31354 0.31843 0.32490 0.32532 0.33471 0.34000 0.35005 0.35394 0.35996 0.36608 0.36739 0.37783 0.38505 0.38726 0.39406 0.40079 0.40996 0.41833 0.43003 0.43097 0.44075 0.44336 0.45769 0.46628 0.47451 0.49083 0.50583 0.51275 0.51810 0.52860 0.53587 0.55679 0.58580 0.60563 0.60862 0.61113 0.62628 0.65082 0.65861 0.67475 0.68565 0.69902 0.70533 0.71967 0.74558 0.75997 0.76641 0.80653 0.82305 0.83090 0.85115 0.85302 0.86921 0.88040 0.88800 0.89841 0.91449 0.92427 0.94055 0.95162 0.96797 0.97974 0.98488 0.99685 1.00192 1.01023 1.03123 1.04035 1.05018 1.05647 1.07580 1.07906 1.09860 1.10052 1.11502 1.12252 1.12586 1.14336 1.14608 1.15357 1.17206 1.17485 1.19273 1.24538 1.25373 1.28725 1.30765 1.36330 1.38771 1.42282 1.53612 1.68917 1.76129 5.86765 5.87220 5.89160 5.90203 5.90737 5.91917 8.78344 8.85699 22.24174 22.47469 22.48837 22.49969 22.53637 22.56965 22.58697 22.62953 22.63355 22.63695 22.64256 22.65657 22.68001 22.76215 31.43683 31.50504 41.55163 41.55389 217.68229 217.76822 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.016242 -0.019493 -0.258668 -0.277166 -0.270849 -0.416273 -0.364100 -0.030864 -0.341606 -0.282511 0.558103 -0.706414 -0.673121 0.358497 -0.686229 -0.271018 -0.287075 0.139487 -0.391720 -0.371548 0.215205 0.213420 0.229284 0.194612 0.195787 0.213348 0.215479 0.296226 0.225605 0.217670 0.219754 0.215600 0.220762 0.212191 0.214071 0.213313 0.217815 0.324296 0.302391 0.251981 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 Cl Cl O O N N C C C C C C C C C C C C C C -0.016242 -0.019493 -0.258668 -0.277166 0.025377 -0.091977 0.064525 0.198420 0.048792 0.146316 0.558103 -0.043385 -0.024568 0.358497 -0.041029 -0.271018 -0.287075 0.139487 -0.089330 -0.119567 0.00000 -5.10423253e-02 -8.49710772e-01 8.04289712e-01 3.00904865e+02 -8.93743400e-01 2.01920438e+02 8.55491331e+00 -7.62302061e-01 1.17250847e+02 -32.1621 -6.0148 -2.8584 -0.0010 0.0018 0.0020 6.7643 18.0714 21.0547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.7157 17.8197 19.7006 24.0736 38.5715 48.3026 58.6432 78.2949 97.1932 105.1558 106.7496 132.5212 157.4114 184.7033 200.6846 202.7265 220.3310 232.5379 242.1863 245.0309 267.1145 296.6048 312.3183 338.0245 357.9931 369.0510 392.0315 434.6616 441.3933 453.1513 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