Gaussian 09 GINC-KIMIK2019 CBGUSER 000272464 EM64L-G09RevD.01 14-Mar-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 287.0572999999998 0 1 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,18,19,17,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:37ClClO1ONNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s6s12;s6;s4s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3455.inp" -scrdir="/scratch/" chk=000272464.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 000272464 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 16 16 14 14 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 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 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 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 (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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 18 18 19 19 13 14 6 19 37 7 8 9 17 18 10 11 13 20 21 14 22 23 15 24 16 25 15 16 17 26 27 28 29 30 31 32 19 33 34 35 36 1.786 1.7862 1.2453 1.4263 0.9806 1.4257 1.4847 1.4846 1.3266 1.5027 1.4155 1.412 1.5327 1.1155 1.1182 1.5328 1.1154 1.118 1.3899 1.0883 1.3923 1.0887 1.4096 1.406 1.4609 1.1075 1.1096 1.1098 1.1073 1.0903 1.0985 1.0955 1.5399 1.1159 1.1121 1.1054 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 7 8 3 3 17 5 5 10 5 5 5 13 13 20 5 5 5 14 14 22 7 7 15 7 7 16 15 15 16 1 1 1 8 8 26 2 2 2 9 9 28 10 10 12 11 11 12 6 6 12 6 6 6 19 19 33 4 4 4 18 18 35 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 37 8 9 9 17 18 18 10 11 11 13 20 21 20 21 21 14 22 23 22 23 23 15 24 24 16 25 25 16 17 17 8 26 27 26 27 27 9 28 29 28 29 29 12 30 30 12 31 31 12 32 32 19 33 34 33 34 34 18 35 36 35 36 36 110.8377 118.6178 118.5354 114.4723 126.4936 114.9561 118.5451 120.4092 120.7554 118.6449 113.9764 108.4674 108.3555 110.1634 110.0835 105.4212 113.8822 108.5631 108.3433 110.1489 110.1114 105.427 120.3434 120.6702 118.973 120.5157 120.8824 118.5905 118.4989 118.4277 123.0729 108.1527 108.0626 107.9867 112.2713 112.136 108.0725 108.1822 108.0204 108.0687 112.0814 112.2773 108.0552 121.0553 119.0425 119.9022 120.9396 119.4477 119.6126 125.1595 118.9911 115.8487 110.6416 108.2753 111.2607 110.322 110.1235 106.106 108.794 110.7076 103.2093 111.8118 112.1838 109.8084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 3 3 18 18 3 3 3 17 17 17 5 5 11 11 5 5 10 10 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 24 24 7 7 25 25 16 16 17 17 15 15 17 17 15 15 16 16 6 6 6 33 33 33 34 34 34 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 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 35 36 10 11 10 11 13 20 21 13 20 21 14 22 23 14 22 23 12 32 12 32 19 33 34 19 33 34 15 24 15 24 16 25 16 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 12 30 12 30 12 31 12 31 10 30 10 30 11 31 11 31 6 32 6 32 4 35 36 4 35 36 4 35 36 73.8943 -49.3517 -166.7939 -166.8243 18.2583 -20.329 164.7535 68.5713 -168.318 -54.3526 -79.2327 43.8779 157.8434 -67.7415 169.1599 55.145 80.0908 -43.0078 -157.0227 0.2892 179.9796 179.4133 -0.8963 98.0376 -22.9756 -139.206 -81.1857 157.801 41.5707 -175.0833 3.5739 -0.0599 178.5973 175.1195 -3.6333 0.114 -178.6389 179.4662 -61.3983 60.5059 57.2834 176.4189 -61.6768 -58.5574 60.5781 -177.5176 179.0757 -61.9361 59.9099 -58.6946 60.2935 -177.8605 57.161 176.1491 -62.0049 -0.2825 179.7469 -178.9623 1.0671 0.1739 -179.9474 178.9549 -1.1664 0.5606 -179.4691 -179.6819 0.2884 -0.5055 179.616 179.749 -0.1295 177.8428 -1.8563 -2.4115 177.8894 174.0111 -63.4066 60.4679 -66.1972 56.3851 -179.7404 50.5955 173.1777 -62.9478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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= 12561 NPrTT= 61876 LenC2= 10180 LenP2D= 31750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.32D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00222 0.00299 0.00342 0.00365 0.00762 0.00910 0.00988 0.01306 0.01762 0.01849 0.01896 0.01941 0.01973 0.02020 0.02073 0.02106 0.02128 0.02232 0.02320 0.02660 0.02970 0.04306 0.04438 0.04769 0.05081 0.05216 0.05366 0.05421 0.05477 0.05611 0.05742 0.05769 0.05906 0.08912 0.09161 0.09245 0.11588 0.12528 0.12895 0.13016 0.13872 0.15662 0.15898 0.15999 0.16002 0.16009 0.16027 0.16044 0.16117 0.16143 0.16317 0.18201 0.21646 0.21971 0.22185 0.22248 0.22304 0.22587 0.22922 0.23541 0.24368 0.24595 0.24999 0.25350 0.26086 0.27232 0.27626 0.28466 0.28591 0.29307 0.29389 0.31721 0.31886 0.32016 0.32063 0.32309 0.32342 0.32420 0.32634 0.32755 0.32780 0.32916 0.33010 0.33219 0.33400 0.34017 0.34195 0.34256 0.34792 0.35044 0.35114 0.37316 0.38298 0.40950 0.41225 0.42651 0.43684 0.44829 0.45589 0.46682 0.48151 0.51243 0.60737 0.72336 RFO step: Lambda=-7.81514858D-08. 1 2 0.00086498 0.00000045 0.00000041 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 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 3.57187 3.57394 2.53515 2.77264 1.87119 2.67044 2.78549 2.78435 2.54606 2.83423 2.70548 2.70232 2.91400 2.08584 2.08807 2.91426 2.08591 2.08815 2.64708 2.06686 2.65210 2.06743 2.70065 2.70386 2.73612 2.07755 2.07873 2.07860 2.07769 2.07400 2.06408 2.06759 2.92180 2.08805 2.08409 2.09098 2.08254 1.90844 2.10993 2.11043 2.06282 2.18969 1.99348 2.09966 2.11685 2.11993 2.04638 1.95347 1.90131 1.92943 1.90431 1.91070 1.86219 1.95375 1.90282 1.92795 1.90464 1.91062 1.86160 2.10913 2.11066 2.06339 2.12508 2.10424 2.05383 2.04381 2.06035 2.17902 1.90416 1.84914 1.84464 1.96248 1.96522 1.93043 1.90528 1.84351 1.84850 1.96627 1.96222 1.93017 2.13000 2.07111 2.08207 2.11182 2.10726 2.06410 2.20616 2.00802 2.06901 1.92389 1.86027 1.92523 1.92022 1.92525 1.90791 1.92469 1.96344 1.83444 1.90598 1.92912 1.90535 1.31850 -0.81392 -2.88526 -3.13303 0.01704 0.01250 -3.12062 1.41656 -2.75926 -0.71837 -1.72887 0.37850 2.41939 -1.43934 2.73487 0.69464 1.70609 -0.40289 -2.44312 0.00150 -3.14041 3.11275 -0.02916 1.11477 -0.96866 -3.03808 -1.99973 2.20003 0.13061 -3.11535 0.02186 0.01811 -3.12786 3.11400 -0.01979 -0.01945 3.12995 -3.08531 -1.03920 1.15569 1.09225 3.13837 -0.94993 -0.93973 1.10639 -2.98191 3.06439 -1.17665 1.01851 -1.11087 0.93127 3.12643 0.92054 2.96269 -1.12534 -0.00727 3.13692 3.13859 -0.00041 0.00973 -3.13518 -3.13945 -0.00118 -0.00305 3.13594 -3.13980 -0.00081 0.00186 -3.13650 3.13825 -0.00011 3.13992 -0.00134 0.00358 -3.13768 -3.09022 -0.92427 1.17212 -1.04360 1.12235 -3.06445 1.06264 -3.05459 -0.95821 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 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0.00051 0.00042 0.00060 0.00052 -0.00101 -0.00093 -0.00097 -0.00110 -0.00102 -0.00106 -0.00055 -0.00065 -0.00061 -0.00046 -0.00056 -0.00052 -0.00031 -0.00049 0.00005 -0.00013 0.00099 0.00098 0.00096 0.00067 0.00066 0.00064 0.00002 0.00011 0.00010 0.00019 -0.00004 0.00005 -0.00012 -0.00003 0.00013 0.00009 0.00009 0.00010 0.00006 0.00005 0.00011 0.00008 0.00007 -0.00009 -0.00005 -0.00006 0.00000 0.00004 0.00003 0.00004 0.00008 0.00007 -0.00001 0.00004 -0.00010 -0.00006 0.00005 -0.00002 -0.00003 -0.00010 -0.00006 -0.00011 -0.00010 -0.00015 0.00004 0.00011 0.00009 0.00016 -0.00009 0.00011 -0.00013 0.00006 -0.00034 -0.00043 -0.00040 -0.00023 -0.00033 -0.00030 -0.00036 -0.00046 -0.00043 3.57178 3.57388 2.53509 2.77262 1.87116 2.67046 2.78555 2.78439 2.54597 2.83417 2.70547 2.70232 2.91399 2.08584 2.08809 2.91424 2.08592 2.08815 2.64707 2.06686 2.65207 2.06742 2.70062 2.70382 2.73606 2.07756 2.07872 2.07859 2.07770 2.07400 2.06411 2.06760 2.92179 2.08806 2.08411 2.09098 2.08255 1.90852 2.10997 2.11044 2.06277 2.18956 1.99353 2.09975 2.11682 2.11993 2.04641 1.95349 1.90130 1.92942 1.90437 1.91066 1.86217 1.95375 1.90287 1.92784 1.90470 1.91063 1.86160 2.10913 2.11063 2.06342 2.12504 2.10424 2.05387 2.04389 2.06047 2.17882 1.90415 1.84914 1.84467 1.96244 1.96523 1.93045 1.90531 1.84352 1.84848 1.96627 1.96217 1.93019 2.12993 2.07114 2.08211 2.11180 2.10729 2.06409 2.20592 2.00825 2.06902 1.92390 1.86037 1.92527 1.92017 1.92520 1.90786 1.92450 1.96345 1.83459 1.90600 1.92912 1.90537 1.32030 -0.81202 -2.88348 -3.13252 0.01746 0.01311 -3.12010 1.41556 -2.76019 -0.71934 -1.72996 0.37748 2.41833 -1.43989 2.73422 0.69403 1.70563 -0.40345 -2.44363 0.00119 -3.14091 3.11280 -0.02929 1.11576 -0.96768 -3.03712 -1.99906 2.20069 0.13125 -3.11533 0.02197 0.01821 -3.12767 3.11396 -0.01974 -0.01957 3.12991 -3.08518 -1.03910 1.15578 1.09235 3.13843 -0.94988 -0.93961 1.10646 -2.98184 3.06430 -1.17671 1.01845 -1.11087 0.93131 3.12646 0.92059 2.96277 -1.12527 -0.00727 3.13695 3.13849 -0.00047 0.00978 -3.13520 -3.13949 -0.00128 -0.00311 3.13583 -3.13990 -0.00096 0.00190 -3.13639 3.13833 0.00005 3.13984 -0.00124 0.00345 -3.13762 -3.09056 -0.92471 1.17172 -1.04383 1.12202 -3.06475 1.06228 -3.05505 -0.95863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000015 0.003930 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385718e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 18 18 19 19 13 14 6 19 37 7 8 9 17 18 10 11 13 20 21 14 22 23 15 24 16 25 15 16 17 26 27 28 29 30 31 32 19 33 34 35 36 1.8902 1.8912 1.3415 1.4672 0.9902 1.4131 1.474 1.4734 1.3473 1.4998 1.4317 1.43 1.542 1.1038 1.105 1.5422 1.1038 1.105 1.4008 1.0937 1.4034 1.094 1.4291 1.4308 1.4479 1.0994 1.1 1.0999 1.0995 1.0975 1.0923 1.0941 1.5462 1.105 1.1029 1.1065 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 7 7 8 3 3 17 5 5 10 5 5 5 13 13 20 5 5 5 14 14 22 7 7 15 7 7 16 15 15 16 1 1 1 8 8 26 2 2 2 9 9 28 10 10 12 11 11 12 6 6 12 6 6 6 19 19 33 4 4 4 18 18 35 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 37 8 9 9 17 18 18 10 11 11 13 20 21 20 21 21 14 22 23 22 23 23 15 24 24 16 25 25 16 17 17 8 26 27 26 27 27 9 28 29 28 29 29 12 30 30 12 31 31 12 32 32 19 33 34 33 34 34 18 35 36 35 36 36 109.3455 120.8899 120.9187 118.1911 125.4603 114.218 120.3014 121.2866 121.4628 117.2489 111.9256 108.937 110.5479 109.1092 109.4749 106.6957 111.9418 109.0238 110.4636 109.1278 109.4704 106.662 120.844 120.9318 118.2237 121.7582 120.5643 117.6761 117.1014 118.0494 124.8486 109.1002 105.9479 105.69 112.4421 112.5989 110.6055 109.1647 105.6253 105.911 112.6587 112.4268 110.5908 122.0399 118.6659 119.2941 120.9983 120.7372 118.2642 126.4034 115.0508 118.5458 110.2307 106.5858 110.3076 110.0206 110.3088 109.3151 110.2766 112.4969 105.1055 109.2045 110.5306 109.1686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 37 37 37 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 3 3 18 18 3 3 3 17 17 17 5 5 11 11 5 5 10 10 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 24 24 7 7 25 25 16 16 17 17 15 15 17 17 15 15 16 16 6 6 6 33 33 33 34 34 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 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 18 35 36 10 11 10 11 13 20 21 13 20 21 14 22 23 14 22 23 12 32 12 32 19 33 34 19 33 34 15 24 15 24 16 25 16 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 12 30 12 30 12 31 12 31 10 30 10 30 11 31 11 31 6 32 6 32 4 35 36 4 35 36 4 35 75.5447 -46.634 -165.313 -179.5093 0.9761 0.7164 -178.7982 81.163 -158.0939 -41.1595 -99.0567 21.6865 138.6208 -82.4681 156.6966 39.8 97.7517 -23.0837 -139.9803 0.0858 -179.9323 178.3474 -1.6708 63.8715 -55.5003 -174.0693 -114.5759 126.0523 7.4833 -178.4964 1.2525 1.0379 -179.2132 178.4188 -1.1337 -1.1146 179.3328 -176.7754 -59.5416 66.2159 62.5815 179.8154 -54.4272 -53.8424 63.3914 -170.8511 175.5766 -67.4172 58.3563 -63.6483 53.3578 179.1313 52.7433 169.7495 -64.477 -0.4163 179.732 179.8281 -0.0235 0.5576 -179.6324 -179.8775 -0.0674 -0.1747 179.6761 -179.8973 -0.0466 0.1066 -179.7081 179.8083 -0.0063 179.9044 -0.0769 0.2052 -179.776 -177.0567 -52.9568 67.1573 -59.7939 64.306 -175.5799 60.8848 -175.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.0572999999998 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,18,19,17,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:37ClClO1ONNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s6s12;s6;s4s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.300187 0.000000 8.070174 9.586775 0.000000 12.330546 12.378657 4.463349 0.000000 4.071185 4.070940 6.557835 9.964582 0.000000 8.633173 9.284687 1.245309 3.738189 6.598545 0.000000 4.778471 4.761123 5.235898 8.571769 1.425692 5.195130 0.000000 2.691646 4.801665 6.979391 10.788854 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9.327262 9.920606 7.315272 6.505297 4.917366 9.738574 10.591550 6.156863 5.172070 3.854640 2.177253 1.106497 10.286641 8.713330 10.739308 9.684726 8.238614 6.919455 8.968128 10.575792 11.140273 9.990034 6.376162 4.540017 4.278694 2.542800 3.093921 0.000000 11.081694 11.453927 3.418331 2.051814 8.630077 2.815435 7.285497 9.362534 9.522715 6.814859 6.580932 4.632861 9.972706 10.217998 5.574157 5.287949 3.472027 2.190937 1.102033 10.253116 8.840194 10.366462 9.097932 7.585913 7.210215 9.302538 10.735419 10.916479 9.602636 5.544267 5.001374 3.507414 3.101584 2.503700 1.799885 0.000000 12.653818 13.572129 4.391359 0.990191 10.734056 4.103067 9.348781 11.359176 11.733764 8.948233 8.461097 6.541278 11.666147 12.225713 7.642056 7.067144 5.205223 2.780952 2.023795 12.353141 10.845690 12.639426 11.446888 9.775328 8.969388 10.817952 12.415197 12.803807 11.488313 7.599833 6.515551 5.237180 2.638667 3.209540 2.351289 2.874800 0.000000 0.4097131 0.1021869 0.0838218 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= 219 219 220 220 220 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 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= 12561 NPrTT= 61876 LenC2= 10043 LenP2D= 31162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.70D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 217 217 217 218 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1684.67791487044 -1684.70201592942 -0.024101058976 -1684.92101439708 -0.218998467665 -1684.70470215944 0.216312237638 -1684.97541274268 -0.270710583241 -1684.99447389422 -0.019061151533 -1684.99643736384 -0.001963469627 -1684.99724655770 -0.000809193861 -1684.99728340133 -0.000036843623 -1684.99728999234 -0.000006591013 -1684.99748160226 -0.000191609919 -1684.99748185697 -0.000000254708 -1684.99748165609 0.000000200879 -1684.99748203024 -0.000000374150 -1684.99748215820 -0.000000127966 -1684.99748216439 -0.000000006183 -1684.99748216514 -0.000000000757 -1684.99748216518 -0.000000000040 -1684.99748216516 0.000000000023 -1684.99748217 19 1.679602542915e+03 -7.174643979451e+03 2.207640616313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.87617976e-01 4.50800831e-01 -5.40112372e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016949803 -0.034275827 0.000869277 0.022713848 0.029737231 -0.008056101 0.018780674 -0.098332124 0.016130350 -0.024128311 0.013445621 -0.004271720 0.007501311 -0.002515051 -0.013738538 -0.032645423 0.070610233 -0.021537824 0.017454614 -0.000136766 0.010936228 -0.006189703 0.004549119 0.018257347 -0.005919845 0.001583191 0.018624467 0.001718236 0.005345920 -0.000496965 0.000628917 -0.003082951 0.000604425 -0.027300324 0.001261967 -0.004915444 -0.013476886 0.024997424 -0.011478034 -0.017675886 -0.024557319 -0.004457469 0.001237074 0.007203583 -0.000903716 -0.000548861 -0.022168143 0.002497342 0.026069769 0.023428529 0.002951701 -0.008125806 0.005208202 -0.007162254 0.009524474 0.003057800 0.003602865 -0.004935362 0.000145604 -0.004882691 0.005961403 0.003057805 -0.005640477 -0.005203859 -0.000385378 -0.004639159 0.005137415 -0.005220152 -0.004587583 0.001021693 0.002996067 -0.000499514 0.000459537 -0.002783806 0.000239809 0.002884855 0.001035807 0.003310527 -0.002825126 -0.007654063 0.005213371 -0.001331532 0.009248475 0.002903741 0.002497784 -0.000605482 0.003548469 -0.002184235 0.003912574 -0.000997916 0.001949138 0.005463332 -0.000512298 -0.005779104 -0.003975621 -0.001649849 0.008371506 0.002882896 0.005379562 0.002204303 0.000253281 0.006903158 0.006188260 -0.002164339 0.001592477 0.004204980 -0.006180688 -0.001201725 -0.005189332 -0.005386948 -0.001935839 0.098332124 0.015773686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1685.02802436770 -1685.02804037265 -0.000016004949 -1685.02803915495 0.000001217692 -1685.02804048651 -0.000001331555 -1685.02804057404 -0.000000087533 -1685.02804058302 -0.000000008975 -1685.02804058426 -0.000000001243 -1685.02804058428 -0.000000000015 -1685.02804058424 0.000000000035 -1685.02804058 9 1.678730105646e+03 -7.096870675327e+03 2.169308776362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699575 -100.697729 -18.771340 -18.740363 -14.116587 -14.050585 -9.971211 -9.969414 -9.965145 -9.964323 -9.963120 -9.954728 -9.948095 -9.946027 -9.922602 -9.918818 -9.914976 -9.910753 -9.906143 -9.178165 -9.176320 -7.003888 -7.002063 -6.990367 -6.990110 -6.988517 -6.988245 -0.989767 -0.937396 -0.895268 -0.794599 -0.787069 -0.783054 -0.772587 -0.721894 -0.707419 -0.691088 -0.681584 -0.650763 -0.608489 -0.590379 -0.586146 -0.559634 -0.544863 -0.516096 -0.499462 -0.481115 -0.469518 -0.456327 -0.449996 -0.443055 -0.433913 -0.430926 -0.424799 -0.403234 -0.397277 -0.391593 -0.385510 -0.381132 -0.376975 -0.370522 -0.362260 -0.359059 -0.352617 -0.345191 -0.339484 -0.336445 -0.330293 -0.305516 -0.288359 -0.280648 -0.266977 -0.264895 -0.264821 -0.262365 -0.235612 -0.234154 -0.212696 -0.192561 -0.169205 -0.081381 -0.046892 -0.046324 -0.031294 0.000910 0.022800 0.051653 0.061254 0.065636 0.078165 0.082121 0.086411 0.099099 0.102544 0.105200 0.107117 0.111969 0.115243 0.121046 0.125721 0.138844 0.144827 0.150735 0.153627 0.166383 0.169069 0.172704 0.178551 0.186593 0.190010 0.196060 0.204971 0.215705 0.225139 0.226707 0.231200 0.238218 0.249560 0.251350 0.265312 0.267704 0.281275 0.285022 0.288094 0.291606 0.303151 0.314971 0.319128 0.323407 0.336650 0.339000 0.350129 0.353338 0.355802 0.359835 0.365911 0.372716 0.381455 0.384424 0.392058 0.396323 0.404954 0.417584 0.431148 0.435276 0.439939 0.456034 0.463722 0.479572 0.485425 0.500351 0.513334 0.517185 0.524876 0.577675 0.600748 0.602757 0.605442 0.613011 0.621247 0.633658 0.652336 0.666746 0.669812 0.676399 0.694765 0.705356 0.706668 0.722780 0.734852 0.745657 0.754461 0.769177 0.787938 0.813088 0.837377 0.841778 0.844052 0.874899 0.879398 0.888111 0.899455 0.923479 0.938480 0.949465 0.959231 0.967654 0.975038 0.979549 1.007870 1.018146 1.025697 1.040181 1.061602 1.068097 1.084068 1.106652 1.110939 1.116469 1.117143 1.138264 1.172161 1.211492 1.220704 1.234777 1.256665 1.293806 1.342435 1.404875 1.450433 1.468267 1.493941 1.540474 1.613590 1.698249 5.893768 5.894394 5.895792 5.899413 5.911785 5.916679 8.642098 8.673990 22.288767 22.463014 22.472878 22.484632 22.529448 22.559360 22.567981 22.588531 22.604197 22.613599 22.674641 22.747606 22.784246 31.428470 31.532630 41.462776 41.547060 217.514453 217.551321 137.017147 137.017145 29.119204 29.119395 22.046742 22.047207 15.957622 15.957611 15.957233 15.958041 15.958059 15.959823 15.956235 15.954131 15.954784 15.954475 15.954193 15.954093 15.953994 21.398443 21.398437 20.479923 20.479886 20.497470 20.497823 20.497475 20.497849 2.338151 2.551273 1.791500 1.909127 2.234320 2.185086 2.122501 1.666388 2.041012 1.796290 1.709860 2.001787 1.730511 1.699241 1.627417 1.439378 1.544339 1.449207 1.202778 1.295274 1.402890 1.420039 1.724977 1.136523 1.125123 1.254746 1.291652 1.585505 1.321425 1.425837 1.288246 1.411333 1.708246 1.715600 1.489163 1.501341 1.484388 1.445116 1.358831 1.363785 1.537106 1.420684 1.772064 1.794542 2.176051 2.330510 2.280126 2.297743 1.262068 2.131548 1.708426 2.406035 1.913507 1.986881 2.432078 1.416929 2.545952 1.693763 1.587304 1.125316 1.074875 1.334545 1.509513 1.477019 1.821648 1.470720 1.531753 1.657207 1.340808 1.476098 1.522439 1.509539 1.708825 1.525435 1.433088 1.234109 1.306355 1.297773 1.396980 1.390230 1.403342 1.300801 1.532156 1.314271 1.667291 1.649862 1.446605 1.194474 1.629563 1.593443 1.446457 1.348352 1.479821 1.337690 1.665190 1.601336 1.512942 1.529164 1.648911 1.422110 1.718565 1.701701 1.643165 1.403683 1.903422 2.105059 1.827108 2.447354 1.899957 2.315636 2.115363 1.951559 1.898822 2.118571 2.243404 2.180323 2.390511 1.613394 2.197838 1.814498 2.310821 2.110014 1.856537 2.419553 1.899362 2.220300 2.274043 2.326073 2.294576 2.512432 2.514321 3.046377 2.919670 2.780218 2.301819 2.795230 2.271055 2.417944 3.166461 3.151444 2.524402 3.198911 2.581396 2.498252 2.661232 2.399561 2.576390 2.715029 3.014513 2.857074 2.940215 2.790576 2.897991 2.982600 2.879013 3.006103 2.960249 2.922427 2.928582 2.609611 2.927629 2.863988 2.849993 3.025946 2.765249 3.078442 2.876248 2.792727 2.721730 2.707935 2.767651 2.712505 2.853477 2.792211 2.945319 2.863248 2.752578 2.879312 2.745413 2.786095 2.873266 2.874409 2.894669 3.402104 3.314383 4.139341 4.710203 5.051824 16.525693 16.527434 16.522136 16.527493 16.556917 16.563603 34.757210 34.774665 57.411306 57.409454 57.409288 57.406871 57.410609 57.378524 57.406745 57.385790 57.396548 57.385535 57.393060 57.401245 57.381671 80.068572 80.070067 105.852449 105.845116 561.701464 561.741853 1.678730105646D+03 PT3728.900S 2018-03-14T14:17:07.000+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 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.000681 -0.002191 -0.329906 -0.418208 -0.162317 0.102656 0.485230 -0.394995 -0.393269 -0.384579 -0.383243 0.472434 -0.632410 -0.631034 -0.446818 -0.441679 -0.335112 -0.401333 -0.332455 0.245222 0.246521 0.245287 0.242817 0.236736 0.238765 0.302417 0.259868 0.261523 0.299639 0.226323 0.306857 0.244829 0.241852 0.232795 0.220883 0.233287 0.344291 0.00000 -14.05059 -9.97121 -9.96941 -9.96514 -9.96432 -9.96312 -9.95473 -9.94810 -9.94603 -9.92260 -9.91882 -9.91498 -9.91075 -9.90614 -9.17817 -9.17632 -7.00389 -7.00206 -6.99037 -6.99011 -6.98852 -6.98825 -0.98977 -0.93740 -0.89527 -0.79460 -0.78707 -0.78305 -0.77259 -0.72189 -0.70742 -0.69109 -0.68158 -0.65076 -0.60849 -0.59038 -0.58615 -0.55963 -0.54486 -0.51610 -0.49946 -0.48112 -0.46952 -0.45633 -0.45000 -0.44305 -0.43391 -0.43093 -0.42480 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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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22404 0.97402 1.01226 1.08238 0.92803 1.80059 1.78605 1.80069 0.22793 0.22903 0.22788 0.89111 0.70644 0.89255 0.93075 0.65341 0.94173 0.74383 1.22404 0.97401 1.01228 1.08214 0.92827 1.79662 1.78809 1.80263 0.22825 0.22888 0.22775 0.84042 0.73232 0.91701 0.85498 0.68701 0.98640 1.13272 0.85898 0.97568 0.96488 1.33926 0.82854 1.12481 0.48320 0.22147 0.43921 1.13237 0.85949 0.94842 0.90676 1.00467 1.16444 1.26293 0.28780 0.39756 0.47135 1.15911 0.83117 0.80668 0.73279 0.94624 0.93959 1.19905 0.07170 0.07182 0.42175 1.15944 0.83079 0.86213 0.65582 1.00513 0.94565 1.03682 0.11030 0.00900 0.32831 1.17441 0.81410 0.76678 0.31337 0.82368 0.94412 0.79731 -0.08211 -0.17982 0.17092 1.17432 0.81423 0.73503 0.62828 0.94158 0.80352 0.89342 0.19537 0.07036 0.11278 1.17432 0.81423 0.73494 0.62851 0.89118 0.85930 0.88807 0.15921 0.13878 0.08266 1.17430 0.81408 0.74442 0.54030 0.92597 0.90234 0.81378 0.08116 0.10686 0.26412 1.17431 0.81405 0.74476 0.54297 0.91819 0.91211 0.80859 0.03840 0.12937 0.27366 1.17432 0.81400 0.75334 0.40829 0.89192 0.91692 0.81245 -0.11000 -0.31673 0.18568 1.17449 0.81407 0.73688 0.77269 0.94630 0.72332 0.90845 0.27181 0.09828 0.14212 1.17450 0.81407 0.73730 0.77122 0.88736 0.76824 0.92136 0.22819 0.15098 0.13562 1.17439 0.81397 0.75006 0.58467 0.92020 0.92100 0.76433 0.12066 0.13366 0.24817 1.17440 0.81392 0.75265 0.59963 0.93107 0.93570 0.73561 0.12486 0.14286 0.21931 1.17428 0.81416 0.75563 0.47588 0.88718 0.88596 0.84140 0.05143 0.15820 0.24869 1.17437 0.81411 0.74517 0.61863 0.75926 0.95331 0.91758 0.06398 0.18963 0.13710 1.17441 0.81429 0.74527 0.60181 0.70651 0.97905 0.89751 0.04218 0.24038 0.11894 0.51320 0.24718 0.51152 0.23623 0.51317 0.24500 0.51168 0.23818 0.51781 0.24851 0.51754 0.24870 0.51057 0.19229 0.51191 0.22588 0.51181 0.22364 0.51084 0.19545 0.51612 0.26289 0.50450 0.18467 0.51580 0.24903 0.51035 0.25038 0.51251 0.27186 0.51046 0.25208 0.51571 0.25847 0.48933 0.16783 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.052715 -0.054926 -0.368748 -0.435790 -0.179917 0.056612 0.457255 -0.368908 -0.371198 -0.367328 -0.356399 0.469801 -0.588411 -0.588820 -0.431121 -0.430009 -0.292794 -0.373134 -0.320361 0.239617 0.252250 0.241828 0.250142 0.233677 0.233756 0.297141 0.262205 0.264547 0.293705 0.220990 0.310831 0.235177 0.239272 0.215632 0.237465 0.225829 0.342848 0.00000 1.03126770e-01 6.46228393e-01 -3.87874462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2621 1.6425 -0.9859 1.9336 -133.3892 -141.1985 -127.6185 0.9420 12.0709 0.4648 0.6795 -7.1298 6.4503 0.9420 12.0709 0.4648 -246.0388 20.4272 24.4805 -134.5014 -82.7306 -43.6634 -65.3580 -8.8494 12.6115 19.7616 -12692.4500 -2923.3232 -427.0034 579.7296 705.7474 33.0199 213.8138 87.9503 210.3567 -2902.0821 -2047.0015 -537.7212 135.9003 68.4439 -14.1477 0 -1685.0280406 4.278E-9 1.553E-5 0.505202,-5.3008073,4.7956052,0.7003287,8.9743916,0.3455594 C01 [X(C13H18Cl2N2O2)] 0.1031268 0.6462284 -0.3878745 @ 0.000002181 -0.000015888 0.000003051 0.000006656 0.000012189 -0.000002475 0.000026880 0.000042983 -0.000022331 0.000024206 -0.000002486 -0.000036755 -0.000003365 -0.000002050 -0.000005540 0.000012725 -0.000049608 0.000038092 -0.000030845 0.000019842 0.000008700 0.000028108 -0.000039686 0.000006813 0.000031837 0.000034250 -0.000020461 0.000007605 -0.000013812 0.000002629 -0.000012790 -0.000018277 -0.000012703 0.000015384 0.000009235 -0.000001685 0.000003436 0.000017517 0.000001703 0.000002292 -0.000022462 0.000014727 -0.000016787 0.000000825 -0.000001134 -0.000027699 0.000008970 -0.000000248 -0.000030735 0.000004379 0.000003958 0.000015438 0.000023509 -0.000010992 -0.000030156 0.000020269 0.000036168 -0.000004110 0.000000997 -0.000001288 0.000005738 0.000008573 -0.000001148 -0.000006930 -0.000009172 -0.000001201 -0.000013372 -0.000004470 0.000003600 0.000007748 0.000002690 0.000000469 -0.000003292 0.000002041 -0.000003722 -0.000009402 -0.000000643 0.000003319 -0.000008595 -0.000006860 0.000007963 -0.000005583 0.000007726 0.000003385 0.000002286 -0.000000545 0.000001377 0.000002966 0.000001660 -0.000002103 -0.000007202 -0.000008470 -0.000000676 0.000024248 0.000002825 -0.000006605 -0.000013375 -0.000004865 0.000002647 -0.000001412 -0.000003072 -0.000006992 0.000003448 -0.000009429 -0.000009857 0.000014630 -0.000006023 -0.000003265 -0.000012164 -0.000002660 0.000012583 287.0572999999998 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,18,19,17,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:37ClClO1ONNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s6s12;s6;s4s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000272464 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0572999999998 0 1 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,18,19,17,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:37ClClO1ONNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s6s12;s6;s4s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4198.inp" -scrdir="/scratch/" chk=000272464-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 000272464 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 16 16 14 14 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 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 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 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 (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| 0.000233 0.000058 0.076629 0.027749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523870e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.8037890280 242 552 242 80 80 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 0 287.0572999999998 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,18,19,17,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:37ClClO1ONNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s6s12;s6;s4s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.073792 0.000000 8.264913 9.999905 0.000000 12.474420 13.036265 4.277406 0.000000 4.157627 4.158266 6.668033 10.289799 0.000000 8.879616 9.600339 1.341546 3.790097 6.683777 0.000000 4.924737 4.923760 5.358863 8.903777 1.413138 5.288934 0.000000 2.803207 5.076124 7.103407 10.990054 1.474015 7.379993 2.511662 0.000000 5.073435 2.805356 7.862028 11.222394 1.473415 7.697486 2.511494 2.528969 0.000000 6.295830 4.723506 5.387783 8.421139 2.479515 4.960277 1.431679 3.831436 2.914032 0.000000 4.740076 6.301159 4.245100 8.109696 2.480194 4.465332 1.430006 2.916693 3.830812 2.443229 0.000000 7.147809 7.148640 2.985759 6.090937 4.305989 2.495413 2.893030 5.217399 5.219267 2.475599 2.466826 0.000000 1.890151 5.486104 7.315911 11.410249 2.499601 7.690244 3.268976 1.542020 3.443455 4.546679 3.409240 5.689671 0.000000 5.463821 1.891249 8.404318 11.764106 2.499462 8.159570 3.281183 3.431602 1.542157 3.415043 4.566052 5.713593 3.732302 0.000000 7.249064 5.945902 4.400904 7.101454 3.758247 3.745076 2.463387 4.974901 4.314417 1.400774 2.805526 1.429123 5.578413 4.718666 0.000000 5.957189 7.266819 2.900611 6.730709 3.768147 3.066384 2.475309 4.319797 4.986402 2.825404 1.403431 1.430823 4.707634 5.614197 2.439827 0.000000 8.451333 8.375381 2.390020 4.742743 5.751695 1.347318 4.338973 6.646520 6.613689 3.770608 3.821518 1.447890 7.058858 7.036360 2.466738 2.551703 0.000000 10.359687 10.819398 2.387445 2.472985 8.124246 1.499807 6.717792 8.869496 9.065343 6.240873 5.958379 3.851345 9.173233 9.475734 4.922800 4.562926 2.470585 0.000000 11.048535 11.789761 2.952856 1.467219 8.879142 2.498756 7.506653 9.543402 9.856919 7.113207 6.676015 4.753342 9.992779 10.456289 5.847010 5.309260 3.496971 1.546151 0.000000 2.986984 4.914020 8.138107 11.948775 2.108805 8.392715 3.384066 1.103781 2.578559 4.569069 3.951324 6.180213 2.170382 3.554024 5.811077 5.347146 7.617527 9.873915 10.498118 0.000000 2.911205 6.060718 6.592600 10.489141 2.130022 7.005101 2.710376 1.104959 3.363967 4.102052 2.651141 5.045952 2.175977 4.430064 5.052100 3.976164 6.415059 8.495288 9.025789 1.772015 0.000000 4.923763 2.999872 8.705993 12.121761 2.109416 8.625931 3.381211 2.584787 1.103818 3.946693 4.564439 6.176083 3.587088 2.170770 5.337572 5.815438 7.587082 10.017541 10.732385 2.153854 3.422597 0.000000 6.062395 2.903622 7.825116 10.859995 2.128476 7.513173 2.701768 3.369453 1.105003 2.640725 4.088520 5.036307 4.437945 2.176073 3.964088 5.051095 6.347844 8.802831 9.533147 3.433694 3.999232 1.771693 0.000000 6.780233 3.868612 6.414186 9.201240 2.741123 5.877909 2.203572 4.209705 2.576926 1.093733 3.449173 3.448642 4.969683 2.904912 2.146508 3.918618 4.613242 7.065089 7.950613 4.747472 4.669447 3.616815 2.055984 0.000000 3.894584 6.788248 4.632805 8.690137 2.736689 5.122182 2.198389 2.573746 4.204681 3.447401 1.094035 3.440047 2.907069 4.986033 3.899121 2.143090 4.691400 6.618360 7.243944 3.613470 2.052823 4.737989 4.652401 4.377041 0.000000 2.433776 5.956752 6.470910 10.619089 2.793627 6.882645 3.075825 2.209263 3.930788 4.301064 2.902213 5.049817 1.099394 4.098722 5.119789 4.028142 6.338427 8.344850 9.229430 3.104261 2.568828 4.327430 4.820702 4.890574 2.417460 0.000000 2.430488 4.867624 8.117785 12.150389 2.847270 8.384359 3.774515 2.211678 3.353567 4.857925 4.197713 6.284717 1.100017 3.238626 5.982324 5.468357 7.656407 9.841778 10.757244 2.509464 3.106283 3.440135 4.434077 5.076842 3.876147 1.808294 0.000000 4.847009 2.430499 8.826553 12.406039 2.857497 8.709495 3.804029 3.344651 2.212485 4.218145 4.901977 6.330543 3.255411 1.099946 5.495041 6.042233 7.675673 10.066165 11.078776 3.391891 4.430514 2.504412 3.105721 3.882300 5.119102 3.723962 2.501082 0.000000 5.909733 2.434281 7.802364 11.046002 2.784654 7.460028 3.084774 3.904628 2.209249 2.912203 4.316350 5.079876 4.064063 1.099464 4.047896 5.157260 6.312185 8.714616 9.789306 4.286542 4.806308 3.104469 2.575731 2.419105 4.900335 4.139461 3.656879 1.808132 0.000000 8.277617 6.144234 4.929509 6.995108 4.631727 4.013355 3.447905 5.942391 4.932214 2.154451 3.902960 2.186738 6.553302 5.192833 1.097514 3.439556 2.666324 4.925005 5.881459 6.712253 6.082501 5.969668 4.416100 2.444495 4.996617 6.115220 6.860347 6.061280 4.435104 0.000000 6.187390 8.301587 2.163833 6.289640 4.652523 2.782578 3.465615 4.956120 5.960620 3.917623 2.174766 2.172653 5.205832 6.596774 3.427420 1.092264 2.784593 4.242371 4.869710 5.996548 4.447907 6.725446 6.083010 5.010698 2.470019 4.437387 6.058308 6.934014 6.156170 4.340534 0.000000 9.312891 8.450877 3.323398 4.675997 6.305997 2.064153 4.919743 7.353111 6.972620 4.059645 4.659424 2.192605 7.810810 7.301767 2.659737 3.512033 1.094124 2.585432 3.647861 8.275523 7.216011 7.983922 6.577840 4.700799 5.613040 7.132217 8.314099 8.032125 6.508547 2.388146 3.864353 0.000000 10.572782 11.376337 2.597378 2.730077 8.660842 2.101534 7.270327 9.324608 9.658676 6.881277 6.421133 4.476190 9.459064 9.965345 5.604704 5.032695 3.185842 1.104951 2.186615 10.371051 8.963959 10.623413 9.492234 7.733711 6.993847 8.549458 10.113190 10.470278 9.165558 5.658013 4.581615 3.377911 0.000000 10.882664 10.627736 3.317064 2.742191 8.311851 2.147981 6.900555 9.208229 9.102966 6.204008 6.348723 4.015781 9.554070 9.428894 4.818286 5.005683 2.569585 1.102852 2.188728 10.184823 8.935183 10.097382 8.748956 6.898030 7.134502 8.758404 10.136518 10.092923 8.609357 4.576961 4.902295 2.203203 1.800925 0.000000 10.629287 12.035229 2.593955 2.149293 8.825107 2.683180 7.499048 9.327261 9.920606 7.315272 6.505297 4.917366 9.738573 10.591549 6.156863 5.172070 3.854640 2.177252 1.106497 10.286641 8.713329 10.739308 9.684726 8.238614 6.919455 8.968128 10.575792 11.140273 9.990034 6.376162 4.540017 4.278694 2.542800 3.093921 0.000000 11.081694 11.453928 3.418331 2.051814 8.630078 2.815435 7.285498 9.362534 9.522715 6.814859 6.580932 4.632861 9.972706 10.217998 5.574157 5.287949 3.472027 2.190938 1.102034 10.253116 8.840194 10.366462 9.097932 7.585913 7.210216 9.302538 10.735419 10.916479 9.602637 5.544267 5.001375 3.507414 3.101584 2.503700 1.799886 0.000000 12.653818 13.572130 4.391359 0.990191 10.734056 4.103067 9.348782 11.359176 11.733764 8.948233 8.461097 6.541279 11.666147 12.225713 7.642056 7.067145 5.205224 2.780953 2.023796 12.353141 10.845690 12.639426 11.446888 9.775329 8.969389 10.817952 12.415197 12.803808 11.488313 7.599833 6.515552 5.237181 2.638667 3.209541 2.351290 2.874800 0.000000 C13H18Cl2N2O2 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 0 287.0572999999998 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,18,19,17,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,19.1/rA:37ClClO1ONNC3CCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s7;s7;;s1s8;s2s9;s10s12;s11s12;s6s12;s6;s4s18;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4097131 0.1021869 0.0838218 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= 12561 NPrTT= 61876 LenC2= 10043 LenP2D= 31162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.70D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 217 217 217 218 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1684.70946441455 -1684.79502164723 -0.085557232678 -1684.74853553048 0.046486116745 -1684.34403821181 0.404497318666 -1684.34397605930 0.000062152520 -1683.89789542569 0.446080633604 -1684.29034240545 -0.392446979757 -1684.06146855094 0.228873854508 -1684.94036839896 -0.878899848023 -1684.93735064140 0.003017757559 -1684.92517935433 0.012171287077 -1685.02693918742 -0.101759833090 -1685.02772872468 -0.000789537265 -1685.02790969486 -0.000180970178 -1685.02791693639 -0.000007241531 -1685.02791887216 -0.000001935764 -1685.02791920161 -0.000000329450 -1685.02791924084 -0.000000039239 -1685.02791924255 -0.000000001705 -1685.02791924312 -0.000000000570 -1685.02791924320 -0.000000000080 -1685.02791924324 -0.000000000040 -1685.02791924 22 1.678730570557e+03 -7.096871751373e+03 2.169309472544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468267. 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= 29403 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= 1.30D-14 1.00D-09 XBig12= 1.23D+03 3.14D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.07D+02 4.27D+00. 111 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.29D+00 1.06D-01. 111 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.40D-04 2.89D-03. 74 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 8.19D-08 2.01D-05. 6 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.18D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.29D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 526 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.004 11.346 202.394 -21.140 0.654 104.920 643.647 84.427 432.409 -66.793 -5.591 167.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2762.300S 2018-03-14T14:28:48.000+01:00 -100.69957 -100.69774 -18.77134 -18.74034 -14.11657 -14.05056 -9.97120 -9.96942 -9.96512 -9.96432 -9.96312 -9.95473 -9.94809 -9.94600 -9.92259 -9.91881 -9.91496 -9.91074 -9.90614 -9.17816 -9.17633 -7.00388 -7.00207 -6.99036 -6.99011 -6.98853 -6.98826 -0.98975 -0.93739 -0.89526 -0.79459 -0.78707 -0.78305 -0.77258 -0.72189 -0.70741 -0.69108 -0.68158 -0.65076 -0.60848 -0.59038 -0.58614 -0.55963 -0.54486 -0.51609 -0.49945 -0.48111 -0.46951 -0.45632 -0.44999 -0.44305 -0.43392 -0.43092 -0.42480 -0.40323 -0.39727 -0.39159 -0.38551 -0.38113 -0.37697 -0.37052 -0.36226 -0.35906 -0.35261 -0.34519 -0.33948 -0.33644 -0.33029 -0.30551 -0.28835 -0.28064 -0.26697 -0.26490 -0.26482 -0.26237 -0.23560 -0.23415 -0.21268 -0.19255 -0.16919 -0.08137 -0.04687 -0.04632 -0.03131 0.00093 0.02280 0.05164 0.06126 0.06564 0.07819 0.08212 0.08642 0.09911 0.10255 0.10522 0.10712 0.11197 0.11525 0.12105 0.12573 0.13884 0.14483 0.15074 0.15364 0.16638 0.16907 0.17272 0.17857 0.18661 0.19002 0.19607 0.20501 0.21572 0.22515 0.22689 0.23120 0.23824 0.24960 0.25139 0.26531 0.26772 0.28126 0.28504 0.28810 0.29163 0.30315 0.31498 0.31914 0.32341 0.33663 0.33903 0.35010 0.35335 0.35579 0.35983 0.36591 0.37270 0.38145 0.38445 0.39198 0.39632 0.40489 0.41756 0.43118 0.43535 0.43998 0.45602 0.46369 0.47954 0.48547 0.50036 0.51336 0.51723 0.52486 0.57770 0.60078 0.60274 0.60546 0.61302 0.62124 0.63367 0.65233 0.66677 0.66980 0.67642 0.69479 0.70537 0.70671 0.72280 0.73485 0.74566 0.75447 0.76918 0.78794 0.81311 0.83738 0.84180 0.84406 0.87491 0.87935 0.88812 0.89947 0.92348 0.93850 0.94947 0.95925 0.96766 0.97503 0.97956 1.00790 1.01817 1.02572 1.04016 1.06162 1.06810 1.08408 1.10664 1.11094 1.11648 1.11718 1.13827 1.17219 1.21153 1.22070 1.23480 1.25670 1.29381 1.34248 1.40489 1.45044 1.46828 1.49394 1.54053 1.61359 1.69826 5.89380 5.89444 5.89584 5.89944 5.91179 5.91666 8.64209 8.67398 22.28878 22.46301 22.47288 22.48463 22.52947 22.55936 22.56799 22.58853 22.60421 22.61360 22.67466 22.74761 22.78425 31.42849 31.53266 41.46278 41.54708 217.51445 217.55132 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.052685 -0.054947 -0.368762 -0.435768 -0.179996 0.056601 0.457690 -0.369042 -0.370783 -0.367507 -0.356394 0.469865 -0.588524 -0.588830 -0.431196 -0.430048 -0.292774 -0.373176 -0.320429 0.239641 0.252290 0.241736 0.250040 0.233606 0.233723 0.297162 0.262208 0.264521 0.293659 0.221017 0.310836 0.235156 0.239278 0.215658 0.237488 0.225835 0.342851 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 Cl Cl O O N N C C C C C C C C C C C C C -0.052685 -0.054947 -0.368762 -0.092917 -0.179996 0.056601 0.457690 0.122889 0.120993 -0.133901 -0.122671 0.469865 -0.029154 -0.030650 -0.210179 -0.119213 -0.057619 0.081760 0.142894 0.00000 -1.09232270e-01 -7.01179223e-01 -2.74511696e-01 3.55003565e+02 1.13457758e+01 2.02393712e+02 -2.11401416e+01 6.53742256e-01 1.04920013e+02 -9.6985 -3.6134 -1.4623 -0.0025 0.0009 0.0017 19.5996 26.7655 29.3442 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 19.2926 26.7435 29.3038 36.0733 48.0807 60.5683 75.3784 84.6123 107.5147 113.8916 136.5482 165.3825 197.5719 204.9020 222.0249 251.9364 258.0439 273.3577 309.3869 344.8077 351.0046 377.4707 409.6558 421.9885 429.2568 516.4309 522.8266 533.7145 579.8495 630.1418 654.2636 680.4454 686.8757 734.1974 746.5702 776.6057 780.2563 790.1271 806.6246 819.7267 838.5794 853.5815 918.9595 944.6909 949.0615 975.0123 986.3237 995.7298 997.1784 1030.2464 1036.3818 1042.9431 1044.3798 1054.5898 1104.6519 1117.6539 1136.5827 1146.7622 1178.3498 1205.7910 1219.3135 1251.8651 1256.0860 1259.1025 1266.6999 1279.6318 1293.8791 1294.8794 1326.8452 1342.3602 1347.1415 1348.6906 1367.7086 1375.2002 1388.0284 1416.5695 1439.1588 1452.8259 1454.0636 1461.7827 1477.9595 1483.1712 1492.3550 1505.0185 1545.4744 1569.2039 1623.3448 3009.9822 3010.4642 3012.8511 3019.8806 3060.3292 3063.5179 3068.8782 3075.9267 3082.9255 3107.0272 3117.3830 3145.3480 3148.6220 3149.3247 3151.7831 3159.3465 3181.4251 3569.7738 5.3187 7.5612 7.7393 14.7923 7.2061 4.7389 2.1742 3.3877 2.8916 4.0423 3.4197 4.9729 7.3386 4.4848 4.6638 3.3311 3.5518 6.3804 1.1978 5.4254 5.0066 4.5940 4.5974 3.0944 2.9803 3.4825 4.2070 2.8498 4.0090 6.9444 6.0799 5.6034 5.4430 2.8994 3.7690 1.1283 1.4053 1.2525 1.1961 1.2886 1.6651 4.4452 6.1359 1.9538 1.8430 4.1843 1.3393 2.7695 1.5042 4.0835 2.6386 3.4122 1.5963 1.8530 3.5037 1.5239 1.4010 1.2900 1.5615 1.1443 2.0642 1.1626 1.7702 1.2275 1.3060 1.3604 1.2147 1.1902 1.3970 1.2594 1.5412 1.2434 1.7580 2.0765 1.7097 1.6563 3.3901 1.1271 1.1236 1.0914 1.0968 1.0821 1.0947 2.8161 6.6662 5.7661 6.2640 1.0603 1.0612 1.0623 1.0586 1.0573 1.0567 1.1027 1.1024 1.1028 1.1075 1.0889 1.1113 1.1096 1.0912 1.0902 1.0935 1.0951 1.0665 0.0012 0.0032 0.0039 0.0113 0.0098 0.0102 0.0073 0.0143 0.0197 0.0309 0.0376 0.0801 0.1688 0.1109 0.1355 0.1246 0.1393 0.2809 0.0676 0.3800 0.3634 0.3857 0.4546 0.3247 0.3236 0.5472 0.6776 0.4783 0.7942 1.6247 1.5334 1.5286 1.5130 0.9208 1.2377 0.4010 0.5041 0.4607 0.4585 0.5102 0.6899 1.9082 3.0529 1.0273 0.9781 2.3437 0.7677 1.6178 0.8813 2.5537 1.6698 2.1868 1.0259 1.2142 2.5190 1.1216 1.0663 0.9995 1.2775 0.9803 1.8082 1.0734 1.6456 1.1465 1.2347 1.3125 1.1982 1.1758 1.4491 1.3371 1.6479 1.3325 1.9376 2.3137 1.9408 1.9582 4.1370 1.4017 1.3997 1.3741 1.4116 1.4025 1.4364 3.7582 9.3810 8.3654 9.7258 5.6601 5.6666 5.6815 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