Gaussian 09 GINC-KIMIK2030 CBGUSER 000262421 EM64L-G09RevD.01 7-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 307.6277999999998 0 1 AuxInfo=1/0/N:16,17,18,19,20,21,15,22,9,12,11,10,13,14,1,6,8,5,7,2,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.2,21.1,22.1/rA:35ClOO1O1NNNN2C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s2s11;s3s7s9;s4s5s7;s12;s5;s7;s15;s15;s18;s19;s1s20s21;s12;s6;s16;s16;s16;s17;s17;s17;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11809.inp" -scrdir="/scratch/" chk=000262421.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 000262421 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 12 33 13 14 10 14 16 9 11 24 13 14 17 10 11 10 13 12 15 23 18 19 25 26 27 28 29 30 20 31 21 32 22 34 22 35 1.7245 1.425 0.9933 1.2135 1.215 1.3902 1.4328 1.483 1.4036 1.3903 1.0066 1.4378 1.4282 1.4899 1.3924 1.3737 1.4224 1.4468 1.5122 1.5166 1.1228 1.4038 1.401 1.1074 1.1049 1.1045 1.1066 1.1039 1.1039 1.3958 1.0939 1.3979 1.0905 1.3976 1.0902 1.3965 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 10 14 9 9 11 13 13 14 10 6 6 10 5 5 8 6 6 8 2 2 2 11 11 15 3 3 7 4 4 5 12 12 18 5 5 5 25 25 26 7 7 7 28 28 29 15 15 20 15 15 21 18 18 22 19 19 22 1 1 20 2 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 14 16 16 11 24 24 14 17 17 11 10 13 13 8 9 9 8 12 12 11 15 23 15 23 23 7 9 9 5 7 7 18 19 19 25 26 27 26 27 27 28 29 30 29 30 30 20 31 31 21 32 32 22 34 34 22 35 35 20 21 21 110.4661 119.7495 120.4239 119.8194 106.6576 124.0261 129.31 126.4256 118.2318 115.3422 104.9747 105.9847 129.9594 124.0558 128.9861 120.709 110.3031 112.0786 124.0338 123.8697 108.7129 111.3955 102.1154 112.7412 111.3691 110.0114 120.72 127.5744 111.7055 120.467 122.1795 117.3529 118.1709 121.6752 120.1293 110.0881 110.1957 110.335 108.9372 108.7942 108.4477 109.9605 110.3719 110.3855 108.9111 108.8804 108.2866 120.305 119.5217 120.1731 120.116 120.7128 119.1681 118.6269 120.7101 120.663 118.8013 120.571 120.6272 118.9821 118.9966 122.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 14 14 16 16 10 10 16 16 10 10 10 14 14 14 11 11 24 24 9 9 24 24 14 14 17 17 13 13 17 17 13 13 13 14 14 14 11 11 10 10 6 6 13 13 6 6 10 10 6 6 6 8 8 8 2 2 11 11 23 23 12 12 19 19 12 12 18 18 15 15 31 31 15 15 32 32 18 18 34 34 19 19 35 35 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 10 10 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 15 23 8 9 8 9 4 7 4 7 25 26 27 25 26 27 10 13 10 13 8 12 8 12 3 9 3 9 4 5 4 5 28 29 30 28 29 30 5 9 6 12 5 8 5 8 3 7 3 7 2 15 23 2 15 23 18 19 18 19 18 19 20 31 20 31 21 32 21 32 22 34 22 34 22 35 22 35 1 21 1 21 1 20 1 20 -57.9893 66.8356 -175.7764 179.9435 0.4839 -1.0374 179.503 179.8033 -0.4927 0.7782 -179.5178 175.3069 55.1271 -64.6022 -5.6747 -125.8544 114.4162 -0.3586 179.7889 178.801 -1.0514 0.2375 178.7446 -178.8624 -0.3552 -179.8534 0.0076 0.3836 -179.7553 179.9511 0.2525 -0.28 -179.9785 -0.5679 -120.7457 119.5806 179.6431 59.4653 -60.2084 -179.7305 -0.2259 -0.0083 -178.5183 179.9225 0.3703 -0.2141 -179.7662 -0.3565 179.7942 179.8147 -0.0345 -122.7694 113.2016 -11.0236 55.5644 -68.4645 167.3102 29.3017 -152.5033 151.8387 -29.9664 -83.1927 95.0023 178.2474 -1.8954 0.0235 179.8807 -178.0657 2.5804 0.0945 -179.2594 -0.1302 179.8677 -179.9865 0.0115 -0.1013 -179.8363 179.2625 -0.4725 -179.8667 0.1241 0.1354 -179.8738 179.9823 -0.0085 -0.2829 179.7262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 10987 LenP2D= 34893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.34D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00087 0.00502 0.00594 0.00998 0.01035 0.01163 0.01272 0.01317 0.01434 0.01457 0.01630 0.01686 0.01722 0.02067 0.02093 0.02102 0.02117 0.02125 0.02128 0.02131 0.02136 0.03081 0.04103 0.04271 0.04740 0.05343 0.06127 0.07346 0.07369 0.07570 0.07624 0.08683 0.15086 0.15844 0.15950 0.15976 0.16000 0.16000 0.16004 0.16016 0.16036 0.16051 0.16104 0.16591 0.18910 0.19505 0.21835 0.22268 0.22735 0.23677 0.23800 0.24232 0.24574 0.24862 0.25000 0.25014 0.25041 0.25129 0.25411 0.25980 0.27047 0.29177 0.30826 0.31254 0.31600 0.32892 0.32990 0.33144 0.33189 0.33250 0.33268 0.33810 0.34072 0.34420 0.34668 0.34780 0.34795 0.35093 0.37252 0.38351 0.39958 0.40893 0.41781 0.41906 0.42038 0.42403 0.45136 0.45317 0.45987 0.46257 0.46475 0.46810 0.47265 0.49188 0.49966 0.52032 0.80454 1.00641 RFO step: Lambda=-1.34452357D-07. 1 2 3 0.00168088 0.00000162 0.00000000 0.00000082 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.44671 2.77679 1.88140 2.39751 2.38542 2.61589 2.68297 2.78967 2.64398 2.61516 1.92873 2.71903 2.69591 2.80038 2.62585 2.57311 2.65070 2.71897 2.85206 2.91047 2.09231 2.67776 2.67504 2.07772 2.08386 2.08439 2.07824 2.08255 2.08267 2.66769 2.06811 2.67107 2.07095 2.66199 2.06696 2.65875 2.06669 1.86610 2.08641 2.10812 2.08865 1.87375 2.17672 2.23240 2.21742 2.05413 2.01163 1.82587 1.83390 2.28245 2.16677 2.21883 2.12207 1.94228 1.94895 2.19508 2.13910 1.90283 1.95052 1.81586 1.97747 1.90732 1.90258 2.14465 2.20285 1.93568 2.12936 2.11582 2.03801 2.06864 2.13342 2.08042 1.87728 1.92056 1.92259 1.92368 1.92029 1.89953 1.87325 1.92055 1.92063 1.93034 1.92934 1.89000 2.10733 2.07723 2.09851 2.10780 2.10371 2.07161 2.07254 2.10833 2.10231 2.07189 2.10888 2.10240 2.07929 2.07751 2.12638 -0.77396 1.42555 -2.80735 -3.13685 0.00516 0.00077 -3.14041 3.13962 -0.00308 0.00197 -3.14074 3.11656 1.02068 -1.07367 -0.02901 -2.12490 2.06394 -0.00502 -3.13485 3.11155 -0.01828 0.00233 3.13299 -3.11319 0.01747 3.14155 -0.00032 0.00187 -3.14000 3.14123 0.00074 -0.00224 3.14046 -0.00584 -2.10735 2.09450 3.13744 1.03594 -1.04540 3.13721 -0.00476 0.00144 -3.12963 -3.13578 0.00616 -0.00495 3.13700 -0.01167 3.13022 -3.13954 0.00235 -2.39035 1.70896 -0.41619 0.73919 -1.44469 2.71334 0.57300 -2.60926 2.73097 -0.45129 -1.42441 1.67651 3.10306 -0.05536 0.00088 3.12564 -3.10054 0.05345 0.00012 -3.12907 -0.00280 3.13737 -3.12736 0.01281 0.00085 -3.13503 3.13026 -0.00562 -3.14112 0.00384 0.00189 -3.13633 -3.14110 -0.00287 -0.00519 3.13303 -0.00005 0.00011 0.00003 0.00000 -0.00015 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00013 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00005 -0.00001 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-0.00012 -0.00012 0.00002 0.00001 -0.00056 -0.00053 -0.00058 -0.00069 -0.00067 -0.00072 0.00002 -0.00026 0.00012 -0.00015 -0.00010 -0.00024 -0.00021 -0.00035 0.00003 0.00006 -0.00002 0.00002 0.00009 0.00009 0.00013 0.00013 0.00012 0.00020 0.00007 0.00008 0.00016 0.00003 0.00001 -0.00013 0.00014 0.00027 -0.00006 0.00007 0.00018 0.00032 0.00016 0.00012 -0.00016 -0.00020 0.00140 0.00147 0.00132 0.00125 0.00132 0.00117 -0.00240 -0.00245 -0.00250 -0.00254 -0.00238 -0.00243 -0.00001 0.00018 0.00004 0.00022 0.00008 0.00015 0.00004 0.00011 -0.00008 -0.00003 -0.00027 -0.00021 -0.00008 -0.00004 -0.00014 -0.00010 0.00005 0.00005 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 3.44650 2.77715 1.88146 2.39743 2.38515 2.61595 2.68295 2.78962 2.64400 2.61516 1.92876 2.71893 2.69632 2.80036 2.62579 2.57314 2.65059 2.71908 2.85211 2.91040 2.09227 2.67772 2.67516 2.07771 2.08385 2.08440 2.07826 2.08255 2.08266 2.66769 2.06811 2.67100 2.07096 2.66204 2.06699 2.65885 2.06672 1.86597 2.08646 2.10809 2.08863 1.87377 2.17669 2.23241 2.21754 2.05416 2.01149 1.82595 1.83392 2.28231 2.16690 2.21885 2.12207 1.94227 1.94885 2.19516 2.13912 1.90275 1.95048 1.81582 1.97753 1.90733 1.90266 2.14480 2.20285 1.93554 2.12956 2.11577 2.03785 2.06891 2.13320 2.08037 1.87733 1.92056 1.92267 1.92363 1.92021 1.89953 1.87327 1.92063 1.92070 1.93023 1.92926 1.89004 2.10732 2.07718 2.09857 2.10782 2.10370 2.07159 2.07268 2.10829 2.10222 2.07198 2.10887 2.10232 2.07937 2.07761 2.12620 -0.77401 1.42549 -2.80736 -3.13701 0.00515 0.00047 -3.14055 3.13951 -0.00319 0.00198 -3.14072 3.11601 1.02014 -1.07425 -0.02970 -2.12557 2.06323 -0.00500 -3.13511 3.11167 -0.01843 0.00223 3.13275 -3.11340 0.01712 3.14157 -0.00026 0.00185 -3.13998 3.14132 0.00083 -0.00210 3.14059 -0.00572 -2.10714 2.09457 3.13752 1.03610 -1.04537 3.13722 -0.00489 0.00158 -3.12936 -3.13585 0.00624 -0.00477 3.13731 -0.01151 3.13033 -3.13970 0.00215 -2.38894 1.71043 -0.41488 0.74044 -1.44337 2.71451 0.57059 -2.61171 2.72848 -0.45383 -1.42679 1.67409 3.10305 -0.05518 0.00092 3.12587 -3.10046 0.05360 0.00016 -3.12896 -0.00288 3.13734 -3.12763 0.01259 0.00077 -3.13507 3.13012 -0.00572 -3.14107 0.00389 0.00189 -3.13634 -3.14107 -0.00284 -0.00520 3.13303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000022 0.007514 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.412018e-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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 12 33 13 14 10 14 16 9 11 24 13 14 17 10 11 10 13 12 15 23 18 19 25 26 27 28 29 30 20 31 21 32 22 34 22 35 1.8239 1.4694 0.9956 1.2687 1.2623 1.3843 1.4198 1.4762 1.3991 1.3839 1.0206 1.4388 1.4266 1.4819 1.3895 1.3616 1.4027 1.4388 1.5092 1.5402 1.1072 1.417 1.4156 1.0995 1.1027 1.103 1.0998 1.102 1.1021 1.4117 1.0944 1.4135 1.0959 1.4087 1.0938 1.4069 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 12 10 10 14 9 9 11 13 13 14 10 6 6 10 5 5 8 6 6 8 2 2 2 11 11 15 3 3 7 4 4 5 12 12 18 5 5 5 25 25 26 7 7 7 28 28 29 15 15 20 15 15 21 18 18 22 19 19 22 1 1 20 2 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 14 16 16 11 24 24 14 17 17 11 10 13 13 8 9 9 8 12 12 11 15 23 15 23 23 7 9 9 5 7 7 18 19 19 25 26 27 26 27 27 28 29 30 29 30 30 20 31 31 21 32 32 22 34 34 22 35 35 20 21 21 106.9196 119.5425 120.7864 119.6708 107.3579 124.717 127.9073 127.0488 117.6929 115.2582 104.6149 105.0748 130.7749 124.1469 127.1295 121.5859 111.2846 111.6667 125.7688 122.5614 109.0243 111.7566 104.0411 113.3006 109.2814 109.0097 122.8796 126.2142 110.9062 122.0034 121.2274 116.7692 118.5246 122.2358 119.1992 107.5601 110.0398 110.1563 110.2189 110.0247 108.8349 107.3293 110.0396 110.0441 110.6004 110.5431 108.2892 120.741 119.0163 120.2357 120.7682 120.5335 118.6946 118.748 120.7982 120.4538 118.7105 120.8302 120.4585 119.1345 119.0325 121.8328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 33 33 33 14 14 16 16 10 10 16 16 10 10 10 14 14 14 11 11 24 24 9 9 24 24 14 14 17 17 13 13 17 17 13 13 13 14 14 14 11 11 10 10 6 6 13 13 6 6 10 10 6 6 6 8 8 8 2 2 11 11 23 23 12 12 19 19 12 12 18 18 15 15 31 31 15 15 32 32 18 18 34 34 19 19 35 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 10 10 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 15 23 8 9 8 9 4 7 4 7 25 26 27 25 26 27 10 13 10 13 8 12 8 12 3 9 3 9 4 5 4 5 28 29 30 28 29 30 5 9 6 12 5 8 5 8 3 7 3 7 2 15 23 2 15 23 18 19 18 19 18 19 20 31 20 31 21 32 21 32 22 34 22 34 22 35 22 35 1 21 1 21 1 20 1 -44.3446 81.6782 -160.8494 -179.7281 0.2957 0.044 -179.9322 179.8872 -0.1763 0.1126 -179.9509 178.566 58.4805 -61.5166 -1.6623 -121.7477 118.2552 -0.2874 -179.6137 178.2787 -1.0475 0.1334 179.507 -178.3729 1.0008 179.9974 -0.0186 0.1073 -179.9087 179.9794 0.0424 -0.1281 179.9349 -0.3346 -120.742 120.006 179.7623 59.3549 -59.8971 179.7488 -0.2729 0.0824 -179.3146 -179.6672 0.3532 -0.2837 179.7367 -0.6684 179.3483 -179.8823 0.1344 -136.9567 97.916 -23.8461 42.3526 -82.7747 155.4632 32.8303 -149.4998 156.4733 -25.8568 -81.6127 96.0572 177.7924 -3.1717 0.0502 179.0861 -177.648 3.0627 0.0067 -179.2826 -0.1603 179.7579 -179.1845 0.7338 0.0486 -179.6242 179.3507 -0.322 -179.9731 0.22 0.1083 -179.6986 -179.9717 -0.1645 -0.2976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.6277999999998 AuxInfo=1/0/N:16,17,18,19,20,21,15,22,9,12,11,10,13,14,1,6,8,5,7,2,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.2,21.1,22.1/rA:35ClOO1O1NNNN2C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s2s11;s3s7s9;s4s5s7;s12;s5;s7;s15;s15;s18;s19;s1s20s21;s12;s6;s16;s16;s16;s17;s17;s17;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.654262 0.000000 10.221384 6.514330 0.000000 10.903858 7.623761 4.623138 0.000000 8.923010 5.378822 4.154454 2.301031 0.000000 7.683960 3.518680 3.090337 5.414325 3.580459 0.000000 10.318150 6.708310 2.307013 2.316145 2.444017 3.756451 0.000000 7.037761 2.976827 4.698099 4.801733 2.511398 2.292499 4.156384 0.000000 8.449175 4.479523 2.388907 4.042699 2.444492 1.403609 2.387305 2.310080 0.000000 8.070974 4.193640 3.671582 3.547148 1.390204 2.256751 2.779565 1.392406 1.422399 0.000000 6.782238 2.387489 4.386796 5.731187 3.559691 1.390278 4.554779 1.373675 2.240923 2.194137 0.000000 6.013921 1.424976 5.650976 7.207606 4.981749 2.563807 6.054241 2.547399 3.703053 3.660563 1.512235 0.000000 9.640302 5.863583 1.213457 3.654430 2.942563 2.582992 1.437805 3.694343 1.446808 2.534041 3.663092 5.078657 0.000000 10.056730 6.574023 3.640015 1.215047 1.432812 4.202109 1.428213 3.778259 2.827663 2.441806 4.586183 6.082753 2.558459 0.000000 4.498294 2.430550 6.563419 7.833347 5.600143 3.581717 6.851928 3.207660 4.599193 4.392850 2.521957 1.516642 5.961815 6.768590 0.000000 8.917650 5.714795 5.637353 2.796668 1.483036 4.738412 3.810257 3.023678 3.805495 2.494023 4.338352 5.552938 4.425553 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H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22405 0.97429 1.01005 1.08683 0.92504 1.79142 1.79704 1.80058 0.22773 0.22767 0.22733 0.78508 0.85211 0.89786 0.69688 0.83523 0.90333 1.13230 0.85951 0.94506 0.89557 1.34813 1.14273 0.96993 0.51851 0.36659 0.22534 1.13242 0.85926 0.96876 0.84335 1.25315 1.10975 1.05532 0.40189 0.31045 0.29291 1.13242 0.85926 0.96943 0.83637 1.17161 1.09438 1.15407 0.32130 0.29610 0.38838 1.15915 0.83108 0.81937 0.72251 0.98018 1.03347 1.08034 0.09200 0.19218 0.27916 1.15916 0.83103 0.83271 0.74419 0.99425 1.04859 1.07461 0.15722 0.26175 0.31466 1.15927 0.83099 0.82710 0.72260 0.98559 1.01964 1.05900 0.16806 0.17829 0.28079 1.15977 0.83029 0.88199 0.77319 0.94897 0.96414 1.00294 0.05515 0.15735 0.29955 1.17415 0.81408 0.74420 0.34261 0.86641 0.86099 0.91697 0.00424 0.07390 0.13814 1.17427 0.81407 0.76393 0.32308 0.85872 0.86557 0.86628 -0.01776 0.08862 0.16750 1.17441 0.81398 0.77304 0.32195 0.88788 0.84038 0.80757 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0.22876 0.50803 0.24111 0.50806 0.24074 0.51132 0.20697 0.51799 0.23600 0.47783 0.16144 0.51368 0.22766 0.51360 0.22917 1.2601 0.6818 -0.2186 1.4493 -149.0002 -137.8200 -132.9065 1.8115 -2.9290 0.9784 -9.0913 2.0889 7.0024 1.8115 -2.9290 0.9784 -127.2245 29.7707 -59.8219 -14.5791 52.5633 -40.5831 -32.4575 -17.9428 -4.8847 22.1091 -10726.6518 -1451.9957 -1129.8977 -54.8661 -680.0776 -96.3482 65.0769 -261.9393 6.0801 -2258.2245 -1995.6782 -455.5302 -118.5325 -56.2901 14.4406 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 0 307.6277999999998 AuxInfo=1/0/N:16,17,18,19,20,21,15,22,9,12,11,10,13,14,1,6,8,5,7,2,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.2,21.1,22.1/rA:35ClOO1O1NNNN2C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s2s11;s3s7s9;s4s5s7;s12;s5;s7;s15;s15;s18;s19;s1s20s21;s12;s6;s16;s16;s16;s17;s17;s17;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.849613 0.000000 10.022874 6.675470 0.000000 11.225902 7.594292 4.723610 0.000000 9.253821 5.279288 4.203649 2.347079 0.000000 7.648660 3.646154 3.102368 5.443860 3.551050 0.000000 10.362952 6.730668 2.379482 2.344333 2.423942 3.740513 0.000000 7.406149 2.880045 4.718959 4.822270 2.483777 2.271692 4.123805 0.000000 8.492241 4.557082 2.415943 4.081256 2.432647 1.399134 2.370225 2.305085 0.000000 8.329502 4.157579 3.691466 3.585332 1.384269 2.223949 2.745731 1.389543 1.402690 0.000000 6.953772 2.425448 4.402169 5.756268 3.529925 1.383881 4.532274 1.361631 2.242322 2.177079 0.000000 6.176344 1.469414 5.674149 7.219503 4.936183 2.575771 6.033775 2.518712 3.708701 3.635868 1.509244 0.000000 9.583377 5.958831 1.268710 3.695060 2.935397 2.580161 1.438849 3.680700 1.438817 2.510666 3.658129 5.083118 0.000000 10.274666 6.520570 3.712273 1.262312 1.419767 4.183409 1.426615 3.746206 2.819301 2.422815 4.560515 6.047344 2.564953 0.000000 4.637480 2.491782 6.461171 7.917697 5.657004 3.502666 6.814839 3.322570 4.567933 4.441076 2.547314 1.540155 5.897179 6.785727 0.000000 9.424444 5.512404 5.679880 2.827487 1.476232 4.694753 3.786343 2.982928 3.785485 2.487438 4.290964 5.476896 4.411579 2.503999 6.079719 0.000000 11.602709 8.178829 2.827071 2.725871 3.752613 5.046186 1.481897 5.605695 3.745703 4.226341 5.963110 7.450417 2.499628 2.456707 8.214420 4.960627 0.000000 4.107065 2.860579 7.859365 9.149588 6.849247 4.860107 8.179719 4.455621 5.937904 5.697316 3.814923 2.542510 7.292760 8.059926 1.417010 7.076521 9.598462 0.000000 4.106277 3.765260 6.103595 7.656442 5.571624 3.546785 6.495916 3.624453 4.437401 4.439429 2.955145 2.588780 5.602459 6.550351 1.415572 6.103221 7.807944 2.443131 0.000000 2.795142 4.247611 8.787741 10.028261 7.796105 5.935194 9.112535 5.540764 6.957487 6.716271 4.980872 3.852911 8.253784 8.980294 2.458812 7.961755 10.496252 1.411680 2.829273 0.000000 2.792300 4.908717 7.249365 8.679041 6.695047 4.911500 7.627400 4.894528 5.722537 5.682341 4.354655 3.885440 6.796639 7.646031 2.459448 7.106303 8.877540 2.830029 1.413467 2.460597 0.000000 1.823922 5.076839 8.499481 9.797734 7.708331 5.932079 8.848626 5.700304 6.843592 6.687734 5.172996 4.352582 8.017056 8.777163 2.813558 7.956419 10.153553 2.426939 2.426530 1.408667 1.406948 0.000000 6.591741 2.043163 5.651590 7.838640 5.646147 2.721932 6.401530 3.375105 4.041592 4.290167 2.146459 1.107200 5.282247 6.620996 2.169994 6.343185 7.739719 2.984800 3.138110 4.265312 4.376017 4.804144 0.000000 7.772154 4.110163 3.025258 6.218862 4.491799 1.020642 4.279855 3.256625 2.150781 3.210901 2.166197 2.923401 2.930877 4.960084 3.775177 5.694705 5.420644 5.085469 3.779071 6.119513 5.079248 6.092892 2.688231 0.000000 10.321359 6.601162 6.102554 2.310404 2.089858 5.588731 3.937309 4.049761 4.522392 3.367198 5.324009 6.558388 4.864094 2.517808 7.143959 1.099480 4.847680 8.149702 7.083893 8.991538 8.032953 8.921141 7.401692 6.557855 0.000000 8.581664 5.375425 6.146151 3.599646 2.123898 4.843838 4.420871 2.947689 4.116457 2.786822 4.261050 5.297123 4.897485 3.236933 5.632779 1.102731 5.636581 6.545422 5.562470 7.288706 6.415980 7.213807 6.269172 5.851061 1.806357 0.000000 9.699592 5.091631 6.147093 3.565814 2.125574 4.868367 4.407846 2.988381 4.133062 2.808958 4.296670 5.333238 4.898745 3.217523 6.097073 1.103012 5.613402 6.980477 6.370211 7.972426 7.442141 8.159585 6.178129 5.866565 1.804449 1.793882 0.000000 11.707276 8.414761 2.281928 3.804166 4.514282 5.039335 2.091974 6.024524 3.907273 4.704946 6.142886 7.569575 2.488284 3.365053 8.336134 5.838972 1.099757 9.743250 7.894600 10.635249 8.960778 10.264710 7.715238 5.205949 5.842535 6.468498 6.451449 0.000000 11.671998 8.787966 3.588155 2.687118 4.068024 5.688240 2.128319 6.074719 4.372696 4.704097 6.528839 8.019341 3.230386 2.732607 8.624700 5.121443 1.102039 10.001470 8.077625 10.792120 9.025957 10.334039 8.396960 6.106365 4.863774 5.678214 5.925341 1.810198 0.000000 12.478367 8.582370 3.581606 2.696142 4.070250 5.679507 2.128423 6.070768 4.369026 4.702007 6.521146 8.006858 3.225953 2.736691 8.897124 5.124956 1.102100 10.251667 8.617915 11.224881 9.745908 10.976485 8.290417 6.088813 4.880140 5.951857 5.646809 1.809622 1.786450 0.000000 4.973646 2.499338 8.335106 9.536499 7.195745 5.255004 8.622460 4.733653 6.353614 6.052773 4.127659 2.713155 7.746234 8.456309 2.170265 7.344665 10.065574 1.094397 3.430612 2.178640 3.924301 3.424277 3.034970 5.486779 8.434383 6.894992 7.083888 10.229984 10.546405 10.630572 0.000000 4.957087 4.133820 5.115352 6.831334 4.882714 2.863144 5.542663 3.267987 3.596696 3.769912 2.623257 2.817434 4.639962 5.710125 2.186578 5.604671 6.800519 3.442521 1.095902 3.925031 2.164806 3.414695 3.323120 3.117776 6.524803 5.157877 5.999776 6.857078 7.050351 7.654748 4.343136 0.000000 6.991722 0.995594 6.730024 7.015789 4.700346 3.797882 6.435341 2.408843 4.440608 3.747463 2.463085 2.000475 5.857431 6.027996 2.826327 4.724846 7.906235 3.245991 3.929423 4.522656 5.041029 5.260175 2.847080 4.465694 5.807143 4.540606 4.262223 8.267037 8.450050 8.272559 2.994760 4.228446 0.000000 2.924261 4.888094 9.849616 11.004255 8.751830 6.951325 10.156393 6.466740 7.990056 7.697684 5.946475 4.725945 9.309136 9.977654 3.452985 8.820887 11.555012 2.184124 3.923025 1.093788 3.448139 2.177747 5.076898 7.123901 9.849384 8.123846 8.762108 11.707707 11.856417 12.261107 2.522845 5.018727 5.171184 0.000000 2.920219 5.880046 7.309841 8.745122 6.955916 5.357510 7.695487 5.467106 6.014172 6.049133 5.002510 4.772214 6.921890 7.768044 3.453349 7.416539 8.837751 3.923629 2.185957 3.448300 1.093645 2.176130 5.240750 5.493078 8.254984 6.695998 7.893030 8.893769 8.872868 9.773841 5.017891 2.500245 5.956606 4.346101 0.000000 0.5168433 0.1057773 0.1039918 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= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 10969 LenP2D= 34778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.10D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1444.29348747257 -1443.97393905952 0.319548413047 -1444.59793943564 -0.624000376120 -1444.67536154071 -0.077422105064 -1444.72278901071 -0.047427470006 -1444.73077595033 -0.007986939615 -1444.73198045016 -0.001204499829 -1444.73206895388 -0.000088503726 -1444.73208552374 -0.000016569858 -1444.73215685104 -0.000071327300 -1444.73215473626 0.000002114784 -1444.73215760293 -0.000002866675 -1444.73215756165 0.000000041283 -1444.73215763081 -0.000000069160 -1444.73215763419 -0.000000003376 -1444.73215763433 -0.000000000146 -1444.73215763435 -0.000000000019 -1444.73215763434 0.000000000010 -1444.73215763 18 1.439603501529e+03 -7.063209332743e+03 2.342812216814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.95763240e-01 2.68235731e-01 -8.60070525e-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 17 8 8 8 7 7 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 0.035602983 -0.024908950 0.016291443 0.004455528 0.009226829 -0.032129670 -0.018714536 0.057106244 0.052902978 -0.046003102 -0.046473632 -0.014425187 0.005778977 0.002593904 -0.000783932 -0.004806083 -0.022800243 -0.014278080 -0.000349255 -0.005286598 -0.004239093 0.001543647 0.005547065 0.003360230 -0.000887600 -0.008841592 -0.006620891 -0.003163326 0.015184459 0.013283176 -0.005453817 0.000255912 0.004750076 -0.008841078 0.003822486 0.012789044 0.019527890 -0.045829541 -0.044546449 0.041124015 0.038627538 0.011085375 -0.004374302 0.004107298 0.000103645 -0.000721462 -0.002695155 -0.000678749 -0.001306549 0.000777594 0.001363919 0.001973636 0.006256732 -0.006920034 -0.004521490 -0.001053739 0.003684239 0.004686247 0.001552037 -0.003866700 -0.003932458 -0.003294606 0.005317502 -0.017043672 0.012101797 -0.007784928 -0.004365560 -0.010186604 0.001182220 0.002623482 0.010564428 0.006437930 0.001144288 0.006228375 0.003500069 -0.000588174 0.001868256 0.000646939 0.000113248 0.000732134 0.000752994 0.005897624 -0.001788854 -0.004139158 0.001057951 -0.000171396 -0.001676707 0.001585310 -0.001082702 -0.000569788 -0.000658098 0.000349735 0.000012667 -0.003184800 0.000001557 0.001085410 -0.001488529 -0.000270849 0.002761323 0.002633193 -0.000344835 -0.000486916 0.000655872 -0.001875084 0.001835104 0.057106244 0.015396689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1444.74904574626 -1444.74921485161 -0.000169105346 -1444.74921465067 0.000000200936 -1444.74919944177 0.000015208898 -1444.74919455429 0.000004887485 -1444.74920033593 -0.000005781638 -1444.74920032468 0.000000011250 -1444.74920036845 -0.000000043778 -1444.74920036881 -0.000000000360 -1444.74920036910 -0.000000000283 -1444.74920036921 -0.000000000119 -1444.74920036914 0.000000000070 -1444.74920037 12 1.438971737310e+03 -7.037582371035e+03 2.330182325909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710498 -18.781671 -18.759586 -18.756088 -14.097969 -14.080541 -14.071354 -14.032028 -10.053207 -10.033855 -10.008480 -10.003519 -9.998901 -9.979150 -9.973006 -9.943267 -9.940362 -9.933969 -9.933619 -9.932652 -9.931845 -9.928075 -9.189509 -7.015271 -7.001569 -7.001176 -1.000642 -0.983616 -0.965872 -0.952874 -0.908098 -0.871073 -0.842423 -0.821454 -0.777959 -0.750698 -0.711739 -0.702825 -0.682148 -0.666463 -0.647221 -0.616974 -0.599258 -0.590122 -0.578306 -0.555674 -0.542000 -0.514778 -0.494015 -0.488588 -0.468027 -0.463880 -0.441424 -0.433785 -0.427362 -0.424061 -0.419405 -0.415751 -0.414898 -0.401604 -0.397845 -0.390500 -0.379924 -0.364232 -0.359541 -0.358531 -0.356432 -0.354302 -0.346330 -0.334958 -0.314532 -0.310338 -0.297338 -0.276326 -0.273995 -0.267971 -0.253698 -0.250070 -0.246888 -0.243806 -0.230589 -0.226621 -0.213553 -0.089535 -0.063376 -0.062574 -0.041694 -0.033277 -0.021965 0.025926 0.037222 0.056663 0.060915 0.065440 0.080060 0.082479 0.088067 0.094870 0.103224 0.106931 0.120175 0.128543 0.133896 0.138875 0.146435 0.148109 0.151304 0.157597 0.160651 0.167565 0.169666 0.174000 0.180908 0.189449 0.193775 0.195616 0.201747 0.224802 0.229349 0.237099 0.241794 0.246238 0.254650 0.263832 0.269911 0.282351 0.287397 0.290495 0.295575 0.301839 0.306889 0.314942 0.317856 0.325247 0.325893 0.334769 0.336278 0.346938 0.347868 0.350792 0.358064 0.361998 0.371366 0.380910 0.387398 0.388412 0.398278 0.401827 0.407101 0.416502 0.420524 0.432101 0.439047 0.454168 0.458794 0.467598 0.470435 0.473108 0.483277 0.493405 0.512382 0.516526 0.523463 0.544612 0.563891 0.581439 0.595409 0.600291 0.611131 0.616198 0.621501 0.624760 0.634696 0.668480 0.683229 0.686508 0.693954 0.701675 0.719987 0.734998 0.751541 0.765797 0.775339 0.777428 0.780227 0.795078 0.807889 0.814262 0.845886 0.852333 0.866965 0.876685 0.882269 0.896518 0.911855 0.928439 0.943726 0.958720 0.965697 0.973064 0.975068 0.987305 1.010428 1.033060 1.047814 1.055976 1.061072 1.075521 1.077935 1.100471 1.127455 1.143727 1.151817 1.183665 1.188869 1.198200 1.237974 1.269452 1.341732 1.359107 1.421071 1.426972 1.439060 1.468679 1.533350 1.665085 1.670914 1.698938 5.867722 5.899235 5.902680 8.795965 22.256585 22.351265 22.393630 22.483144 22.510301 22.541604 22.549190 22.552158 22.570415 22.602933 22.647426 22.675403 22.680170 22.758545 31.452060 31.467687 31.489697 31.545019 41.482972 41.539677 41.548236 217.697222 137.016893 29.118097 29.117609 29.117428 22.043965 22.044926 22.045776 22.046334 15.958867 15.956116 15.953979 15.952702 15.958287 15.956575 15.951369 15.957080 15.954879 15.954673 15.954649 15.954780 15.956955 15.954679 21.398089 20.479080 20.497505 20.497605 2.030818 2.059594 2.522530 2.471640 2.202439 2.192931 2.124865 1.841569 2.211941 1.870170 1.840810 1.626876 1.739493 1.743873 1.888991 1.705079 1.789940 1.718654 1.475504 1.613396 1.573095 1.679625 1.487026 1.423445 1.664733 1.155776 1.651221 1.557871 1.437320 1.407867 1.637607 1.190806 1.574015 1.359350 1.384148 1.917767 2.093441 1.460237 1.156268 1.265567 1.513640 1.651975 1.838422 1.470697 1.746326 1.935705 1.766041 2.374452 1.960962 1.761507 1.462799 2.350125 1.986156 2.039831 1.754601 2.432728 1.892702 2.042385 1.423591 1.542429 2.198608 2.160582 2.659980 1.600625 1.768186 1.951187 2.151821 1.691426 1.626519 1.467435 1.373972 1.577199 1.787334 1.585872 1.523449 2.025535 1.695116 1.347819 1.900404 1.437665 1.582209 1.844220 0.911554 1.790934 0.934473 1.964276 1.166734 1.507687 1.134939 1.496948 1.462020 1.624222 1.322582 1.947496 1.566326 1.886977 1.481330 1.645444 1.666290 1.761410 1.849392 1.908388 1.703700 1.673545 1.783968 1.454720 1.831178 2.066662 2.223712 2.004661 1.863044 1.756998 1.698153 1.885373 2.016283 1.892322 2.013313 1.892740 2.219506 1.857825 2.179580 1.794331 2.091396 1.755054 2.091721 2.551196 2.019243 2.121477 1.944861 1.948964 3.052213 1.944002 1.910699 2.186944 2.440389 2.618799 3.313969 2.329736 2.252405 2.464423 3.027861 2.194427 2.446954 2.398369 2.553272 2.437321 2.218795 2.387168 3.182932 2.477659 2.361894 2.315867 2.524804 2.540891 2.575053 2.691443 2.690181 2.680207 2.785531 2.925580 2.569087 2.944124 2.716758 2.898857 2.780896 2.824892 2.892894 2.720388 3.005170 2.836936 2.860055 2.778966 2.983320 2.907729 2.636540 3.007371 2.805617 2.914183 2.802793 2.580527 2.739200 2.894022 2.740151 3.216966 2.808653 2.910388 2.759020 2.622940 2.866295 2.877156 2.816271 2.945812 2.853277 3.312165 3.797540 3.810404 3.301293 4.075009 4.162771 4.962279 4.913582 5.174017 16.519058 16.515023 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97460 1.01040 1.08820 0.92836 1.79069 1.79799 1.79884 0.22823 0.22803 0.22776 0.77007 0.85892 0.87195 0.73109 0.88666 0.89270 1.13237 0.85944 0.94935 0.90884 1.32157 1.14939 0.96248 0.50313 0.36384 0.26126 1.13253 0.85917 0.97335 0.86709 1.25510 1.08057 1.03675 0.42787 0.33487 0.29358 1.13252 0.85918 0.97277 0.85960 1.13030 1.07303 1.17853 0.32201 0.32337 0.40763 1.15913 0.83108 0.82105 0.71066 0.98972 1.05361 1.05939 0.09158 0.21549 0.23730 1.15916 0.83103 0.83112 0.74947 0.99769 1.05763 1.06321 0.15609 0.28642 0.27683 1.15926 0.83099 0.82754 0.71883 0.99784 1.03160 1.03478 0.17147 0.20978 0.23650 1.15974 0.83031 0.88083 0.76567 0.93562 0.95961 1.03221 0.04762 0.17295 0.29674 1.17413 0.81406 0.74655 0.32065 0.86548 0.87038 0.92073 -0.00530 0.09091 0.09992 1.17424 0.81404 0.76508 0.30816 0.85856 0.86743 0.87992 -0.01778 0.10106 0.15460 1.17438 0.81399 0.77201 0.32034 0.89636 0.84256 0.80873 -0.09799 0.10748 0.19270 1.17437 0.81394 0.73362 0.66078 0.87530 0.95933 0.74219 0.08989 0.20239 0.05706 1.17446 0.81393 0.78291 0.22492 0.86962 0.80848 0.83335 0.14090 0.11115 0.11636 1.17443 0.81436 0.78549 0.16429 0.84461 0.83594 0.82328 0.09455 0.11087 0.14558 1.17440 0.81396 0.75642 0.39995 0.89508 0.81799 0.87006 -0.12500 0.05442 -0.05138 1.17423 0.81436 0.73568 0.71154 0.98238 0.87705 0.83609 0.18980 0.16288 0.13220 1.17424 0.81434 0.73591 0.70342 0.78014 0.98274 0.92950 0.09087 0.20134 0.18479 1.17439 0.81405 0.75371 0.55759 0.89943 0.81760 0.89393 0.02849 0.20822 0.21364 1.17438 0.81402 0.75131 0.56291 0.93342 0.81308 0.86897 0.15958 0.16569 0.12193 1.17438 0.81408 0.75345 0.52656 0.94623 0.81179 0.85758 0.16854 0.12170 0.02789 1.17438 0.81408 0.75349 0.52189 0.89177 0.83278 0.89264 -0.06633 0.20958 0.18503 1.17452 0.81398 0.75206 0.64877 0.83161 0.82361 0.87406 -0.02263 0.15364 0.06061 0.51243 0.23664 0.48120 0.17510 0.50282 0.22140 0.50892 0.24232 0.50918 0.24394 0.50401 0.22704 0.50819 0.23905 0.50818 0.23878 0.51032 0.21104 0.51571 0.24368 0.47584 0.16072 0.51114 0.22985 0.51117 0.23080 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 Cl O O O N N 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 -0.052325 -0.411671 -0.260862 -0.258933 -0.169020 -0.408645 -0.218591 -0.081316 0.102485 0.094680 0.169461 -0.308875 0.123927 0.206612 0.394107 -0.616198 -0.597297 -0.361048 -0.365292 -0.202209 -0.209314 -0.110219 0.250932 0.343698 0.275776 0.248761 0.246881 0.268958 0.252761 0.253040 0.278646 0.240606 0.363448 0.259009 0.258026 0.00000 3.58360199e-01 3.22457581e-01 -1.98517631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9109 0.8196 -0.5046 1.3252 -153.7994 -137.7066 -136.3179 1.6292 -2.7449 0.9303 -11.1915 4.9014 6.2901 1.6292 -2.7449 0.9303 -132.6039 32.1416 -74.2654 -17.3596 57.5002 -50.8817 -41.9080 -25.9522 -12.4866 27.2359 -11023.0156 -1251.1266 -1480.4595 -166.4917 -914.0567 -180.6252 53.6514 -381.6225 25.1240 -2234.2390 -2117.9925 -483.8709 -109.0462 -118.0066 -15.6385 0 -1444.7492004 3.362E-9 4.902E-5 -8.3205763,3.6440402,4.6765362,1.2112484,-2.0407546,0.6916632 C01 [X(C14H13Cl1N4O3)] 0.3583602 0.3224576 -0.1985176 @ -0.000036329 0.000025124 -0.000023460 0.000038374 0.000039831 -0.000103648 0.000004861 0.000001140 -0.000000705 0.000090585 0.000112754 0.000056927 0.000007996 -0.000005557 0.000004728 0.000008916 -0.000016664 -0.000014431 0.000026847 0.000099919 0.000080457 -0.000017512 -0.000013756 0.000027512 -0.000012145 -0.000076094 -0.000086292 0.000009382 0.000047186 0.000031600 -0.000015088 0.000031126 0.000007677 -0.000001225 -0.000007186 0.000121592 -0.000032640 0.000030473 0.000051444 -0.000097964 -0.000229663 -0.000178574 -0.000005893 0.000054534 -0.000061490 -0.000006345 0.000023056 0.000021666 0.000013382 -0.000018859 -0.000030515 0.000024275 -0.000023757 0.000004291 0.000013105 -0.000031484 0.000051746 -0.000071355 0.000032445 -0.000025375 -0.000070436 0.000043500 -0.000041407 0.000133033 -0.000076865 0.000071054 -0.000002455 -0.000015630 -0.000001756 0.000005385 0.000010717 0.000018311 0.000005441 -0.000000385 -0.000002410 -0.000002790 -0.000000955 -0.000003300 -0.000001902 -0.000005119 -0.000004740 -0.000005301 -0.000000869 0.000004182 -0.000005082 0.000005132 0.000008574 -0.000001996 0.000001812 0.000006642 0.000003614 0.000008750 0.000001327 -0.000000006 -0.000006708 0.000004520 -0.000013765 -0.000028415 -0.000007479 0.000015535 -0.000002298 -0.000002569 -0.000000501 -0.000007235 0.000013900 307.6277999999998 AuxInfo=1/0/N:16,17,18,19,20,21,15,22,9,12,11,10,13,14,1,6,8,5,7,2,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.2,21.1,22.1/rA:35ClOO1O1NNNN2C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s2s11;s3s7s9;s4s5s7;s12;s5;s7;s15;s15;s18;s19;s1s20s21;s12;s6;s16;s16;s16;s17;s17;s17;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000262421 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H13ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.6277999999998 0 1 AuxInfo=1/0/N:16,17,18,19,20,21,15,22,9,12,11,10,13,14,1,6,8,5,7,2,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.2,21.1,22.1/rA:35ClOO1O1NNNN2C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s2s11;s3s7s9;s4s5s7;s12;s5;s7;s15;s15;s18;s19;s1s20s21;s12;s6;s16;s16;s16;s17;s17;s17;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12680.inp" -scrdir="/scratch/" chk=000262421-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 000262421 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000059 0.085270 0.028984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.258272e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1823.6791337625 254 592 254 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.6277999999998 AuxInfo=1/0/N:16,17,18,19,20,21,15,22,9,12,11,10,13,14,1,6,8,5,7,2,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.2,21.1,22.1/rA:35ClOO1O1NNNN2C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s2s11;s3s7s9;s4s5s7;s12;s5;s7;s15;s15;s18;s19;s1s20s21;s12;s6;s16;s16;s16;s17;s17;s17;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.849614 0.000000 10.022874 6.675470 0.000000 11.225902 7.594292 4.723610 0.000000 9.253821 5.279288 4.203648 2.347080 0.000000 7.648660 3.646154 3.102367 5.443860 3.551050 0.000000 10.362952 6.730668 2.379481 2.344332 2.423942 3.740513 0.000000 7.406149 2.880045 4.718959 4.822269 2.483776 2.271692 4.123805 0.000000 8.492242 4.557082 2.415942 4.081255 2.432646 1.399134 2.370225 2.305085 0.000000 8.329501 4.157578 3.691466 3.585332 1.384268 2.223950 2.745731 1.389542 1.402690 0.000000 6.953772 2.425448 4.402169 5.756268 3.529925 1.383881 4.532274 1.361631 2.242322 2.177079 0.000000 6.176344 1.469414 5.674148 7.219503 4.936183 2.575772 6.033775 2.518712 3.708701 3.635868 1.509244 0.000000 9.583378 5.958831 1.268709 3.695059 2.935396 2.580162 1.438849 3.680700 1.438818 2.510667 3.658130 5.083119 0.000000 10.274666 6.520570 3.712272 1.262312 1.419768 4.183409 1.426615 3.746206 2.819301 2.422815 4.560515 6.047344 2.564952 0.000000 4.637480 2.491782 6.461171 7.917697 5.657004 3.502666 6.814839 3.322570 4.567934 4.441076 2.547314 1.540155 5.897180 6.785728 0.000000 9.424445 5.512404 5.679880 2.827488 1.476232 4.694753 3.786343 2.982928 3.785486 2.487438 4.290963 5.476896 4.411579 2.503999 6.079720 0.000000 11.602709 8.178828 2.827070 2.725871 3.752613 5.046186 1.481897 5.605695 3.745703 4.226341 5.963110 7.450417 2.499627 2.456707 8.214420 4.960627 0.000000 4.107065 2.860580 7.859365 9.149588 6.849246 4.860107 8.179719 4.455621 5.937905 5.697316 3.814923 2.542510 7.292761 8.059926 1.417010 7.076521 9.598462 0.000000 4.106277 3.765260 6.103594 7.656442 5.571624 3.546786 6.495916 3.624453 4.437402 4.439429 2.955145 2.588780 5.602460 6.550352 1.415572 6.103221 7.807944 2.443131 0.000000 2.795143 4.247610 8.787741 10.028260 7.796105 5.935193 9.112535 5.540763 6.957487 6.716271 4.980872 3.852910 8.253784 8.980294 2.458812 7.961755 10.496252 1.411679 2.829272 0.000000 2.792300 4.908717 7.249364 8.679041 6.695047 4.911500 7.627400 4.894528 5.722538 5.682340 4.354655 3.885440 6.796640 7.646031 2.459448 7.106303 8.877540 2.830029 1.413467 2.460597 0.000000 1.823923 5.076840 8.499480 9.797734 7.708330 5.932079 8.848626 5.700304 6.843592 6.687734 5.172996 4.352582 8.017056 8.777163 2.813558 7.956419 10.153552 2.426939 2.426530 1.408667 1.406947 0.000000 6.591742 2.043164 5.651589 7.838640 5.646146 2.721932 6.401529 3.375105 4.041592 4.290167 2.146459 1.107201 5.282247 6.620995 2.169994 6.343185 7.739718 2.984801 3.138110 4.265312 4.376017 4.804144 0.000000 7.772154 4.110163 3.025257 6.218861 4.491799 1.020641 4.279854 3.256625 2.150781 3.210900 2.166197 2.923401 2.930878 4.960083 3.775177 5.694705 5.420643 5.085469 3.779071 6.119513 5.079248 6.092892 2.688231 0.000000 10.321359 6.601161 6.102553 2.310404 2.089858 5.588731 3.937309 4.049761 4.522392 3.367197 5.324009 6.558387 4.864093 2.517808 7.143959 1.099480 4.847680 8.149701 7.083893 8.991537 8.032953 8.921141 7.401692 6.557854 0.000000 8.581664 5.375424 6.146151 3.599646 2.123898 4.843839 4.420871 2.947689 4.116457 2.786822 4.261050 5.297123 4.897485 3.236934 5.632780 1.102731 5.636580 6.545422 5.562471 7.288706 6.415981 7.213807 6.269172 5.851060 1.806356 0.000000 9.699592 5.091631 6.147092 3.565814 2.125574 4.868368 4.407847 2.988381 4.133063 2.808959 4.296670 5.333238 4.898745 3.217523 6.097073 1.103012 5.613402 6.980478 6.370211 7.972426 7.442142 8.159585 6.178129 5.866565 1.804449 1.793882 0.000000 11.707276 8.414761 2.281928 3.804165 4.514281 5.039335 2.091973 6.024523 3.907272 4.704946 6.142886 7.569574 2.488283 3.365053 8.336134 5.838972 1.099756 9.743249 7.894600 10.635248 8.960777 10.264709 7.715237 5.205948 5.842534 6.468497 6.451449 0.000000 11.671998 8.787966 3.588155 2.687117 4.068024 5.688240 2.128319 6.074718 4.372696 4.704097 6.528839 8.019341 3.230386 2.732606 8.624700 5.121443 1.102039 10.001470 8.077625 10.792120 9.025958 10.334039 8.396959 6.106364 4.863774 5.678214 5.925341 1.810198 0.000000 12.478368 8.582370 3.581606 2.696141 4.070251 5.679507 2.128423 6.070767 4.369026 4.702007 6.521146 8.006858 3.225953 2.736691 8.897124 5.124955 1.102101 10.251667 8.617915 11.224881 9.745908 10.976485 8.290417 6.088812 4.880140 5.951857 5.646809 1.809622 1.786450 0.000000 4.973647 2.499338 8.335106 9.536499 7.195744 5.255003 8.622460 4.733653 6.353614 6.052773 4.127658 2.713155 7.746234 8.456310 2.170264 7.344666 10.065574 1.094396 3.430612 2.178640 3.924300 3.424277 3.034970 5.486779 8.434382 6.894993 7.083888 10.229983 10.546405 10.630572 0.000000 4.957087 4.133820 5.115352 6.831334 4.882714 2.863144 5.542663 3.267987 3.596696 3.769912 2.623257 2.817434 4.639962 5.710125 2.186578 5.604671 6.800518 3.442521 1.095902 3.925031 2.164806 3.414695 3.323120 3.117775 6.524803 5.157877 5.999776 6.857078 7.050351 7.654748 4.343136 0.000000 6.991722 0.995593 6.730024 7.015789 4.700345 3.797882 6.435341 2.408843 4.440608 3.747463 2.463085 2.000475 5.857431 6.027996 2.826327 4.724846 7.906234 3.245991 3.929422 4.522656 5.041029 5.260175 2.847080 4.465693 5.807142 4.540606 4.262222 8.267036 8.450049 8.272558 2.994760 4.228445 0.000000 2.924261 4.888094 9.849615 11.004254 8.751829 6.951325 10.156392 6.466739 7.990056 7.697683 5.946474 4.725945 9.309136 9.977654 3.452985 8.820887 11.555012 2.184123 3.923025 1.093788 3.448139 2.177747 5.076899 7.123901 9.849384 8.123846 8.762108 11.707706 11.856417 12.261107 2.522844 5.018727 5.171184 0.000000 2.920220 5.880046 7.309840 8.745121 6.955915 5.357509 7.695486 5.467105 6.014171 6.049132 5.002510 4.772214 6.921889 7.768043 3.453348 7.416538 8.837750 3.923628 2.185956 3.448300 1.093644 2.176129 5.240749 5.493077 8.254983 6.695998 7.893029 8.893768 8.872868 9.773841 5.017891 2.500245 5.956605 4.346100 0.000000 C14H13ClN4O3 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 0 307.6277999999998 AuxInfo=1/0/N:16,17,18,19,20,21,15,22,9,12,11,10,13,14,1,6,8,5,7,2,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.2,21.1,22.1/rA:35ClOO1O1NNNN2C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s5s8s9;s6s8;s2s11;s3s7s9;s4s5s7;s12;s5;s7;s15;s15;s18;s19;s1s20s21;s12;s6;s16;s16;s16;s17;s17;s17;s18;s19;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5168433 0.1057773 0.1039918 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= 13203 NPrTT= 67661 LenC2= 10969 LenP2D= 34778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.10D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1444.31238811869 -1443.86242819051 0.449959928182 -1444.60181004732 -0.739381856813 -1444.68313866984 -0.081328622522 -1444.73841755801 -0.055278888169 -1444.74774378258 -0.009326224572 -1444.74918357083 -0.001439788251 -1444.74929696837 -0.000113397534 -1444.74932507217 -0.000028103807 -1444.74932906947 -0.000003997299 -1444.74918423869 0.000144830786 -1444.74918293002 0.000001308667 -1444.74918498052 -0.000002050504 -1444.74918505487 -0.000000074346 -1444.74918519876 -0.000000143885 -1444.74918520459 -0.000000005831 -1444.74918520489 -0.000000000304 -1444.74918520498 -0.000000000086 -1444.74918520499 -0.000000000016 -1444.74918520 19 1.438971857424e+03 -7.037582846311e+03 2.330182669919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711469. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.63D+02 8.05D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.23D+02 1.76D+00. 105 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 6.73D-01 8.87D-02. 105 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 4.81D-04 2.79D-03. 88 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.13D-07 3.68D-05. 19 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.11D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.86D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.611 -19.270 168.473 -2.082 5.862 155.979 445.493 -54.677 343.520 -3.547 34.595 327.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3168.900S Wed Mar 7 14:34:25 2018 -100.71049 -18.78167 -18.75958 -18.75609 -14.09797 -14.08053 -14.07136 -14.03204 -10.05321 -10.03385 -10.00849 -10.00352 -9.99890 -9.97914 -9.97300 -9.94327 -9.94035 -9.93396 -9.93361 -9.93265 -9.93184 -9.92807 -9.18950 -7.01526 -7.00156 -7.00117 -1.00064 -0.98362 -0.96587 -0.95287 -0.90810 -0.87107 -0.84243 -0.82145 -0.77796 -0.75070 -0.71174 -0.70282 -0.68215 -0.66646 -0.64722 -0.61697 -0.59926 -0.59012 -0.57830 -0.55567 -0.54200 -0.51478 -0.49402 -0.48859 -0.46803 -0.46388 -0.44142 -0.43378 -0.42736 -0.42406 -0.41940 -0.41575 -0.41490 -0.40160 -0.39784 -0.39050 -0.37992 -0.36423 -0.35953 -0.35853 -0.35643 -0.35430 -0.34633 -0.33495 -0.31453 -0.31034 -0.29733 -0.27632 -0.27400 -0.26797 -0.25369 -0.25007 -0.24688 -0.24381 -0.23059 -0.22662 -0.21355 -0.08953 -0.06337 -0.06257 -0.04169 -0.03328 -0.02196 0.02592 0.03722 0.05667 0.06091 0.06544 0.08006 0.08249 0.08807 0.09487 0.10323 0.10693 0.12018 0.12854 0.13390 0.13888 0.14644 0.14811 0.15131 0.15760 0.16065 0.16757 0.16974 0.17401 0.18093 0.18945 0.19379 0.19561 0.20174 0.22482 0.22937 0.23711 0.24178 0.24624 0.25467 0.26389 0.26994 0.28239 0.28742 0.29050 0.29557 0.30185 0.30690 0.31496 0.31785 0.32524 0.32588 0.33476 0.33628 0.34695 0.34785 0.35080 0.35804 0.36200 0.37137 0.38091 0.38741 0.38840 0.39827 0.40184 0.40711 0.41652 0.42053 0.43210 0.43902 0.45417 0.45882 0.46761 0.47044 0.47313 0.48330 0.49339 0.51240 0.51654 0.52346 0.54458 0.56389 0.58143 0.59540 0.60028 0.61114 0.61620 0.62152 0.62474 0.63468 0.66847 0.68324 0.68651 0.69395 0.70168 0.71997 0.73499 0.75154 0.76579 0.77534 0.77742 0.78025 0.79508 0.80784 0.81425 0.84590 0.85232 0.86697 0.87668 0.88226 0.89650 0.91186 0.92845 0.94373 0.95871 0.96569 0.97308 0.97506 0.98731 1.01046 1.03308 1.04783 1.05597 1.06108 1.07551 1.07795 1.10045 1.12745 1.14376 1.15181 1.18368 1.18887 1.19820 1.23799 1.26947 1.34173 1.35911 1.42108 1.42699 1.43905 1.46863 1.53338 1.66510 1.67092 1.69897 5.86781 5.89926 5.90270 8.79599 22.25659 22.35127 22.39363 22.48314 22.51031 22.54161 22.54919 22.55216 22.57042 22.60294 22.64743 22.67541 22.68017 22.75855 31.45206 31.46769 31.48970 31.54501 41.48298 41.53967 41.54824 217.69723 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 Cl O O O N N 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 -0.052344 -0.411658 -0.260965 -0.258911 -0.169056 -0.408703 -0.218736 -0.081225 0.102598 0.094702 0.169234 -0.308926 0.124143 0.206630 0.394317 -0.616220 -0.597171 -0.361097 -0.365334 -0.202137 -0.209369 -0.110214 0.250953 0.343714 0.275766 0.248752 0.246879 0.268894 0.252744 0.253013 0.278649 0.240598 0.363448 0.258982 0.258049 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N N N N C C C C C C C C C C C C C C -0.052344 -0.048210 -0.260965 -0.258911 -0.169056 -0.064989 -0.218736 -0.081225 0.102598 0.094702 0.169234 -0.057972 0.124143 0.206630 0.394317 0.155177 0.177480 -0.082449 -0.124736 0.056845 0.048680 -0.110214 0.00000 -3.48268061e-01 3.07230334e-01 -2.36680620e-01 2.78611103e+02 -1.92695590e+01 1.68473201e+02 -2.08174902e+00 5.86238488e+00 1.55979067e+02 -7.6091 -4.0291 -0.0009 0.0008 0.0018 1.6154 12.2219 19.4514 27.1231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0741 19.2599 27.1123 77.5837 85.3320 87.3910 106.3752 111.1029 117.4955 128.7812 176.7375 186.8118 219.3185 244.8354 259.1028 287.6435 299.9381 312.3692 339.1839 360.3726 365.5951 390.2414 404.5553 416.4855 436.9406 447.7315 469.9622 484.5073 504.1909 555.8629 623.0343 632.9728 653.0442 665.2911 681.7949 704.5136 711.6383 723.4521 745.5525 764.4366 781.7447 819.7885 833.8346 857.6333 928.4722 950.2181 955.7450 970.0979 975.9061 1000.0799 1005.4355 1039.0470 1072.7607 1103.9809 1109.9636 1129.0736 1131.4070 1172.3873 1179.2283 1188.0943 1202.9655 1225.8760 1229.4408 1255.4380 1269.6473 1291.5854 1301.4183 1359.4388 1369.3680 1374.0303 1388.6612 1403.8059 1418.1528 1427.6927 1463.5021 1472.3720 1473.7252 1478.1175 1479.6726 1481.1056 1524.5854 1581.0533 1586.6334 1598.5759 1618.2437 1657.7473 3004.0039 3007.1330 3013.6514 3097.4503 3106.6969 3134.8517 3139.0920 3139.2865 3155.1177 3171.0127 3175.8543 3504.0625 3578.7373 6.3241 3.9868 8.3364 4.9423 3.2854 1.2686 1.4760 4.9670 2.3580 5.6784 8.1011 5.4142 8.0748 5.8573 5.0705 4.2962 4.2085 5.8245 3.7949 6.5153 6.4172 7.3454 2.3096 1.9630 3.3758 4.9588 4.5103 6.9771 4.8140 6.1966 7.0454 5.6768 6.4033 4.7347 1.3528 9.9871 4.5940 6.4969 11.0276 4.9330 2.5870 3.3406 1.3275 2.2093 4.1818 2.2605 2.1582 3.8670 1.3647 4.2977 5.4582 3.0531 2.7430 4.0360 1.3445 1.3041 1.3004 1.6197 1.5284 1.8590 2.5819 2.3769 1.5974 2.1720 3.4097 1.3626 2.7334 1.5986 4.9995 5.0986 3.8302 2.5608 1.2893 1.2909 2.6128 1.0431 2.2734 1.0743 1.0796 1.4048 4.0077 8.4509 7.7991 6.1818 10.5397 10.4187 1.0839 1.0336 1.0327 1.1027 1.1022 1.0893 1.1011 1.1026 1.0885 1.0954 1.0971 1.0657 1.0823 0.0005 0.0009 0.0036 0.0175 0.0141 0.0057 0.0098 0.0361 0.0192 0.0555 0.1491 0.1113 0.2288 0.2069 0.2006 0.2094 0.2231 0.3348 0.2572 0.4985 0.5054 0.6591 0.2227 0.2006 0.3797 0.5857 0.5869 0.9650 0.7210 1.1281 1.6113 1.3400 1.6089 1.2347 0.3705 2.9206 1.3708 2.0034 3.6115 1.6984 0.9315 1.3227 0.5438 0.9574 2.1240 1.2025 1.1615 2.1442 0.7658 2.5326 3.2510 1.9421 1.8599 2.8981 0.9760 0.9795 0.9808 1.3116 1.2522 1.5461 2.2013 2.1046 1.4226 2.0170 3.2384 1.3392 2.7276 1.7407 5.5236 5.6714 4.3517 2.9733 1.5277 1.5502 3.2971 1.3323 2.9092 1.3829 1.3927 1.8157 5.4884 12.4465 11.5677 9.3074 16.2617 16.8695 5.7628 5.5071 5.5258 6.2333 6.2679 6.3074 6.3928 6.4022 6.3840 6.4895 6.5196 7.7094 8.1668 0.2232 0.1411 0.1564 0.2421 0.9121 0.1089 2.2766 1.3800 2.9899 1.1500 1.0974 14.3636 1.7183 1.0225 19.6090 1.0923 2.4856 4.8332 9.0501 2.2066 23.2596 6.3863 41.6014 69.9317 120.8748 54.5082 4.3884 10.8587 19.6825 6.0064 0.5062 21.3592 3.2309 2.2749 109.6786 14.5091 4.5301 0.4010 8.0614 3.9686 46.6887 36.0608 4.3693 25.7135 5.8794 26.6945 25.8093 52.4520 1.1976 35.4248 26.0886 44.1668 38.8892 26.5854 2.8478 0.2541 0.1267 17.9097 7.7685 8.4908 106.9182 19.3299 15.7648 13.7595 24.0322 7.6982 92.6548 87.5925 33.7505 21.9539 7.4203 64.4833 52.9873 68.2570 72.6817 17.6946 80.5813 5.0242 19.4144 77.2377 89.7461 13.1271 7.8379 12.2287 618.2046 435.5746 13.1244 31.8138 25.9101 16.5481 15.5647 12.0164 0.3102 0.7374 0.1611 4.2079 1.9893 21.6399 87.0025 17 8 8 8 7 7 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 0.00 0.09 0.12 0.01 -0.05 -0.17 0.16 0.18 -0.11 -0.08 -0.07 0.08 -0.08 -0.10 0.05 0.06 0.03 -0.08 0.04 0.06 -0.02 -0.06 -0.12 0.01 0.04 0.02 -0.05 -0.04 -0.07 0.00 0.00 -0.06 -0.04 0.00 -0.07 -0.08 0.09 0.09 -0.06 -0.04 -0.04 0.04 0.00 -0.03 -0.03 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