Gaussian 09 GINC-KIMIK2020 CBGUSER 000260869 EM64L-G09RevD.01 16-Feb-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 419.19989999999973 0 1 AuxInfo=1/0/N:23,21,22,28,18,19,26,27,11,17,14,20,24,25,13,10,16,15,12,1,2,7,9,8,6,5,4,3/E:(2,3)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,26.1,27.1/rA:42ClClSO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s3s6s7;s7s10;s11;s4s8s10;s5s9s13;s3;s14;s14;s17;s18;s19;s21s22;s1s20;s2s20;s24;s25;s26s27;s11;s11;s17;s17;s8;s9;s18;s19;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18924.inp" -scrdir="/scratch/" chk=000260869.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 000260869 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 35 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 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 3 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 13 14 14 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 24 25 12 17 15 16 10 11 12 12 13 9 15 33 16 34 13 15 14 29 30 16 18 19 20 31 32 21 35 22 36 24 25 23 37 23 38 39 26 27 28 40 28 41 42 1.7239 1.7209 1.7372 1.8327 1.2221 1.2112 1.3911 1.4789 1.4018 1.3636 1.3803 1.4023 1.4049 1.0246 1.426 1.0253 1.4191 1.461 1.5106 1.1235 1.1158 1.4682 1.4013 1.4024 1.4849 1.1138 1.1122 1.3978 1.0909 1.397 1.0953 1.4085 1.4085 1.3985 1.0893 1.3991 1.0891 1.0888 1.3972 1.3981 1.3973 1.0913 1.3968 1.0916 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 10 10 11 12 9 9 15 8 8 16 6 6 13 6 6 6 14 14 29 3 3 6 7 7 10 11 11 18 4 4 8 5 5 9 3 3 3 20 20 31 14 14 21 14 14 22 17 17 24 18 18 23 19 19 23 21 21 22 1 1 20 2 2 20 24 24 28 25 25 28 26 26 27 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 11 12 12 13 15 33 33 16 34 34 13 15 15 14 29 30 29 30 30 6 7 7 10 16 16 18 19 19 8 10 10 9 13 13 20 31 32 31 32 32 21 35 35 22 36 36 24 25 25 23 37 37 23 38 38 22 39 39 20 26 26 20 27 27 28 40 40 28 41 41 27 42 42 101.4233 125.2046 105.9285 128.8092 105.3202 123.5793 116.0994 120.3212 124.694 115.5498 119.7562 106.6094 129.9255 123.459 110.3368 108.4129 109.6252 110.4089 111.303 106.6464 123.1357 124.8266 111.989 110.1482 128.398 121.4533 120.3136 119.5586 120.1279 118.2529 128.1072 113.6387 115.9964 130.8383 113.165 105.7332 109.2028 110.4897 113.7766 113.1392 104.5324 119.7872 120.4694 119.7411 119.7916 120.0147 120.1927 121.8121 121.9239 116.2616 120.1642 119.6482 120.1871 120.1568 119.8009 120.0421 119.971 120.0321 119.9968 120.206 117.2938 122.4973 120.2892 117.3382 122.3688 119.3649 120.2649 120.37 119.4624 120.1514 120.386 120.0308 119.9758 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 17 17 12 12 12 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 12 12 15 15 33 33 9 9 33 33 8 8 34 34 6 6 15 15 6 6 13 13 6 6 29 29 30 30 7 7 10 10 11 11 19 19 11 11 18 18 3 3 31 31 32 32 14 14 35 35 14 14 36 36 17 17 25 25 17 17 24 24 18 18 37 37 19 19 38 38 1 1 20 20 2 2 20 20 24 24 40 40 25 25 41 41 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 17 17 17 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 6 7 20 31 32 13 15 13 15 14 29 30 14 29 30 3 7 3 7 3 6 10 16 16 34 16 34 4 10 4 10 5 13 5 13 7 16 7 16 4 8 4 8 18 19 18 19 18 19 5 9 5 9 21 35 21 35 22 36 22 36 24 25 24 25 24 25 23 37 23 37 23 38 23 38 1 26 1 26 2 27 2 27 22 39 22 39 21 39 21 39 28 40 28 40 28 41 28 41 27 42 27 42 26 42 26 42 143.0766 -39.6673 -162.9884 74.2148 -40.2294 -176.8226 4.0659 0.6183 -178.4932 86.5876 -34.4335 -150.4895 -90.2538 148.725 32.6691 177.229 -0.3421 -5.4545 176.9744 -177.6139 -0.0917 0.4918 -179.7696 -0.5206 179.4655 179.4365 -0.5774 179.7005 0.0543 -0.2549 -179.9011 179.925 0.1023 -0.0606 -179.8833 -0.7092 179.5309 178.474 -1.2858 0.2051 179.8091 -178.7743 0.8297 86.9207 -93.0852 -153.256 26.7381 -35.0167 144.9774 1.2581 -178.9526 -179.0295 0.7598 179.9441 -0.6167 -0.05 179.3892 -179.6521 0.7168 0.342 -179.2891 88.8675 -91.7226 -151.2963 28.1136 -32.188 147.2219 -0.2474 179.4978 -179.6907 0.0545 -0.3377 179.8276 179.2927 -0.542 1.3101 -179.3196 -178.1314 1.2389 -1.4541 179.2742 177.9868 -1.2849 0.2522 -179.876 -179.4916 0.3801 0.0418 -179.83 179.8761 0.0043 179.0034 -0.8147 -0.3842 179.7977 -178.8143 1.0281 0.4777 -179.6798 -0.4934 179.806 179.3244 -0.3761 0.4481 -179.8514 -179.394 0.3066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 21736 NPrTT= 109438 LenC2= 17451 LenP2D= 52138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.96D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00138 0.00408 0.00557 0.00934 0.00963 0.01160 0.01284 0.01383 0.01423 0.01498 0.01556 0.01599 0.01812 0.01990 0.02024 0.02043 0.02087 0.02094 0.02098 0.02105 0.02109 0.02110 0.02115 0.02115 0.02122 0.02125 0.02126 0.02132 0.02138 0.02290 0.02657 0.03631 0.04148 0.04648 0.06405 0.06517 0.06750 0.07050 0.10136 0.11411 0.13312 0.14130 0.15912 0.15982 0.15998 0.15999 0.16000 0.16001 0.16002 0.16024 0.16040 0.16187 0.18602 0.21696 0.22003 0.22013 0.22183 0.22383 0.22982 0.23350 0.23622 0.24388 0.24795 0.24842 0.24958 0.24991 0.24995 0.25072 0.25133 0.25191 0.25441 0.26310 0.27263 0.28363 0.30533 0.31095 0.31424 0.32043 0.32205 0.32325 0.32637 0.33200 0.33660 0.34266 0.34636 0.34679 0.34720 0.34763 0.34847 0.34913 0.34941 0.35018 0.35330 0.36966 0.37373 0.39647 0.40947 0.41470 0.41749 0.41790 0.41941 0.43347 0.43562 0.43631 0.43787 0.44847 0.45117 0.45410 0.45485 0.45800 0.45818 0.46071 0.46109 0.46897 0.48225 0.51046 0.52373 0.87719 0.97703 RFO step: Lambda=-5.18051165D-08. 1 2 0.00090441 0.00000057 0.00000059 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.44511 3.44537 3.39861 3.64110 2.41416 2.38700 2.64276 2.82242 2.64408 2.55771 2.63007 2.67290 2.64316 1.93248 2.67373 1.93242 2.66764 2.75364 2.88471 2.08203 2.08845 2.77702 2.67881 2.68127 2.83738 2.07541 2.07479 2.67042 2.07233 2.66899 2.07180 2.68706 2.68719 2.67187 2.07045 2.67355 2.07077 2.07092 2.65957 2.65903 2.66795 2.06536 2.66824 2.06535 2.06808 1.69297 2.21838 1.84776 2.21671 1.82413 2.17569 2.04476 2.06050 2.19135 2.03673 2.05412 1.85061 2.24774 2.18392 1.98114 1.85301 1.85781 1.92671 1.93778 1.90346 2.13771 2.17683 1.96836 1.93389 2.21756 2.13173 2.10828 2.09184 2.08303 2.10674 2.23568 1.94074 2.09182 2.24901 1.94235 1.89983 1.84758 1.84695 1.97027 1.97214 1.91851 2.10147 2.09200 2.08971 2.09747 2.07893 2.10677 2.13623 2.13468 2.01219 2.09523 2.09197 2.09599 2.09895 2.09037 2.09384 2.09015 2.09582 2.09720 2.08303 2.04825 2.15191 2.08244 2.04822 2.15252 2.07503 2.09586 2.11229 2.07457 2.09623 2.11238 2.10011 2.09160 2.09147 -2.99890 0.11547 3.05384 0.93122 -1.10487 -3.12100 0.06529 -0.00568 -3.10257 1.57810 -0.54164 -2.56814 -1.53185 2.63160 0.60510 3.12141 0.00409 -0.04641 3.11945 -3.11731 -0.00063 -0.00314 3.13527 0.01770 3.11019 3.08587 -0.10482 3.10820 -0.02603 0.04064 -3.09359 3.12838 -0.01179 0.03633 -3.10384 0.00564 -3.13295 3.10463 -0.03396 -0.00991 3.12364 -3.09896 0.03459 1.63739 -1.51225 -2.56781 0.56573 -0.45467 2.67888 0.02447 -3.11871 -3.12063 0.01937 -3.13754 0.00245 0.01207 -3.13113 3.13796 -0.00937 -0.01156 3.12429 1.58686 -1.56932 -2.65025 0.47675 -0.45955 2.66746 -0.00419 3.13983 3.13901 -0.00016 0.00321 3.13896 -3.13255 0.00320 -0.01968 3.12036 3.13555 -0.00760 0.01919 -3.12023 -3.13602 0.00774 -0.00428 -3.14004 3.13489 -0.00088 0.00476 3.14052 -3.13097 0.00479 -3.13958 0.00270 0.00354 -3.13737 3.13991 -0.00216 -0.00381 3.13731 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0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00008 0.00004 -0.00002 0.00004 0.00005 0.00002 0.00003 -0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00006 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00004 0.00002 -0.00013 0.00008 0.00000 -0.00004 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00007 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00088 0.00116 -0.00058 -0.00052 -0.00057 -0.00021 -0.00047 0.00004 -0.00023 0.00047 0.00050 0.00050 0.00017 0.00020 0.00021 0.00023 -0.00002 0.00048 0.00022 -0.00027 -0.00001 0.00003 -0.00007 -0.00073 0.00104 0.00105 0.00282 0.00053 0.00056 -0.00126 -0.00123 0.00062 0.00054 -0.00116 -0.00124 -0.00005 0.00005 0.00021 0.00030 -0.00002 -0.00006 -0.00034 -0.00037 0.00043 0.00045 0.00038 0.00040 0.00039 0.00041 -0.00032 -0.00023 -0.00043 -0.00034 0.00000 0.00005 -0.00003 0.00003 -0.00001 0.00003 0.00002 0.00005 -0.00003 -0.00016 -0.00017 -0.00030 -0.00012 -0.00024 0.00002 -0.00001 -0.00003 -0.00006 0.00000 0.00001 -0.00004 -0.00002 -0.00013 -0.00015 -0.00001 -0.00003 0.00020 0.00014 0.00009 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00005 -0.00007 0.00002 -0.00001 0.00004 0.00001 0.00005 0.00003 -0.00005 -0.00002 -0.00002 0.00000 -0.00022 0.00009 0.00010 -0.00001 0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00004 0.00001 -0.00003 0.00002 0.00004 0.00008 0.00006 0.00000 0.00005 0.00006 0.00001 0.00001 0.00001 0.00009 -0.00004 0.00002 -0.00007 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00003 0.00003 -0.00001 -0.00001 0.00007 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00004 -0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00007 -0.00010 0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00044 0.00073 0.00050 0.00056 0.00048 -0.00038 -0.00096 0.00022 -0.00037 0.00056 0.00061 0.00058 -0.00016 -0.00011 -0.00013 0.00004 -0.00022 0.00063 0.00037 -0.00014 0.00012 0.00002 -0.00021 -0.00113 0.00180 0.00194 0.00487 0.00103 0.00088 -0.00206 -0.00221 0.00094 0.00090 -0.00202 -0.00206 -0.00016 0.00006 0.00040 0.00062 -0.00014 0.00003 -0.00083 -0.00066 0.00023 0.00019 0.00019 0.00015 0.00017 0.00013 -0.00044 -0.00040 -0.00070 -0.00066 -0.00009 -0.00006 -0.00005 -0.00002 0.00009 0.00018 0.00005 0.00014 -0.00095 -0.00093 -0.00103 -0.00101 -0.00095 -0.00093 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00011 -0.00008 0.00009 0.00005 0.00007 0.00003 0.00007 -0.00002 0.00009 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00004 -0.00002 -0.00009 -0.00007 -0.00005 -0.00003 -0.00011 -0.00011 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 3.44489 3.44546 3.39872 3.64110 2.41420 2.38702 2.64278 2.82238 2.64408 2.55770 2.63008 2.67285 2.64314 1.93247 2.67371 1.93241 2.66762 2.75362 2.88472 2.08203 2.08845 2.77703 2.67882 2.68128 2.83746 2.07539 2.07479 2.67042 2.07233 2.66898 2.07180 2.68711 2.68712 2.67187 2.07044 2.67355 2.07077 2.07092 2.65958 2.65904 2.66793 2.06537 2.66823 2.06535 2.06808 1.69302 2.21842 1.84777 2.21668 1.82416 2.17573 2.04484 2.06056 2.19135 2.03678 2.05418 1.85062 2.24775 2.18393 1.98122 1.85297 1.85783 1.92665 1.93775 1.90349 2.13773 2.17684 1.96834 1.93387 2.21756 2.13175 2.10825 2.09187 2.08303 2.10673 2.23570 1.94073 2.09182 2.24902 1.94234 1.89977 1.84755 1.84698 1.97026 1.97213 1.91858 2.10147 2.09202 2.08969 2.09746 2.07891 2.10680 2.13619 2.13465 2.01226 2.09522 2.09196 2.09600 2.09897 2.09036 2.09384 2.09015 2.09583 2.09719 2.08305 2.04832 2.15181 2.08247 2.04819 2.15252 2.07507 2.09584 2.11227 2.07455 2.09625 2.11239 2.10013 2.09159 2.09147 -2.99846 0.11620 3.05434 0.93178 -1.10439 -3.12138 0.06433 -0.00546 -3.10294 1.57866 -0.54102 -2.56756 -1.53201 2.63150 0.60496 3.12145 0.00387 -0.04578 3.11982 -3.11745 -0.00051 -0.00311 3.13506 0.01658 3.11200 3.08781 -0.09996 3.10924 -0.02515 0.03859 -3.09580 3.12931 -0.01089 0.03431 -3.10590 0.00549 -3.13289 3.10503 -0.03334 -0.01005 3.12367 -3.09980 0.03393 1.63762 -1.51206 -2.56762 0.56588 -0.45450 2.67900 0.02403 -3.11911 -3.12133 0.01872 -3.13762 0.00239 0.01202 -3.13115 3.13805 -0.00920 -0.01151 3.12442 1.58591 -1.57025 -2.65128 0.47575 -0.46050 2.66653 -0.00417 3.13983 3.13899 -0.00018 0.00319 3.13896 -3.13265 0.00312 -0.01958 3.12041 3.13562 -0.00757 0.01926 -3.12025 -3.13593 0.00774 -0.00426 -3.14005 3.13492 -0.00087 0.00474 3.14053 -3.13101 0.00477 -3.13967 0.00262 0.00349 -3.13740 3.13980 -0.00226 -0.00383 3.13728 0.00096 -3.14042 -3.14134 0.00047 -0.00079 3.14058 3.14128 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.003794 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385853e-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 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 13 14 14 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 24 25 12 17 15 16 10 11 12 12 13 9 15 33 16 34 13 15 14 29 30 16 18 19 20 31 32 21 35 22 36 24 25 23 37 23 38 39 26 27 28 40 28 41 42 1.8231 1.8232 1.7985 1.9268 1.2775 1.2631 1.3985 1.4936 1.3992 1.3535 1.3918 1.4144 1.3987 1.0226 1.4149 1.0226 1.4117 1.4572 1.5265 1.1018 1.1052 1.4695 1.4176 1.4189 1.5015 1.0983 1.0979 1.4131 1.0966 1.4124 1.0964 1.4219 1.422 1.4139 1.0956 1.4148 1.0958 1.0959 1.4074 1.4071 1.4118 1.0929 1.412 1.0929 1.0944 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 10 10 11 12 9 9 15 8 8 16 6 6 13 6 6 6 14 14 29 3 3 6 7 7 10 11 11 18 4 4 8 5 5 9 3 3 3 20 20 31 14 14 21 14 14 22 17 17 24 18 18 23 19 19 23 21 21 22 1 1 20 2 2 20 24 24 28 25 25 28 26 26 27 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 11 12 12 13 15 33 33 16 34 34 13 15 15 14 29 30 29 30 30 6 7 7 10 16 16 18 19 19 8 10 10 9 13 13 20 31 32 31 32 32 21 35 35 22 36 36 24 25 25 23 37 37 23 38 38 22 39 39 20 26 26 20 27 27 28 40 40 28 41 41 27 42 42 96.9998 127.1039 105.869 127.0081 104.5151 124.6581 117.1559 118.0579 125.555 116.696 117.6922 106.0322 128.786 125.1293 113.5107 106.1695 106.4449 110.3925 111.0269 109.0602 122.482 124.7232 112.7789 110.8037 127.0567 122.1394 120.7956 119.8538 119.349 120.7071 128.095 111.1963 119.8524 128.8589 111.2886 108.8522 105.8586 105.8224 112.8882 112.9954 109.9225 120.4052 119.863 119.7317 120.176 119.1142 120.709 122.397 122.3079 115.2903 120.0478 119.8609 120.0912 120.2612 119.7695 119.9685 119.7568 120.0817 120.1606 119.3486 117.356 123.2954 119.3149 117.3546 123.3303 118.8907 120.0838 121.0255 118.8643 120.1053 121.0305 120.3276 119.8401 119.8323 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 17 17 12 12 12 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 12 12 15 15 33 33 9 9 33 33 8 8 34 34 6 6 15 15 6 6 13 13 6 6 29 29 30 30 7 7 10 10 11 11 19 19 11 11 18 18 3 3 31 31 32 32 14 14 35 35 14 14 36 36 17 17 25 25 17 17 24 24 18 18 37 37 19 19 38 38 1 1 20 20 2 2 20 20 24 24 40 40 25 25 41 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 17 17 17 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 6 7 20 31 32 13 15 13 15 14 29 30 14 29 30 3 7 3 7 3 6 10 16 16 34 16 34 4 10 4 10 5 13 5 13 7 16 7 16 4 8 4 8 18 19 18 19 18 19 5 9 5 9 21 35 21 35 22 36 22 36 24 25 24 25 24 25 23 37 23 37 23 38 23 38 1 26 1 26 2 27 2 27 22 39 22 39 21 39 21 39 28 40 28 40 28 41 28 41 27 42 27 42 26 42 26 -171.8242 6.6159 174.972 53.355 -63.3045 -178.8203 3.7411 -0.3254 -177.764 90.4185 -31.0334 -147.1435 -87.7684 150.7796 34.6695 178.8438 0.2344 -2.6594 178.7312 -178.6089 -0.0361 -0.1798 179.6379 1.0144 178.201 176.8074 -6.0059 178.0869 -1.4913 2.3288 -177.2495 179.2428 -0.6757 2.0814 -177.8371 0.3233 -179.5049 177.8821 -1.946 -0.5678 178.9714 -177.5574 1.9818 93.8156 -86.6456 -147.1248 32.414 -26.0504 153.4884 1.4021 -178.6886 -178.7992 1.11 -179.7675 0.1405 0.6913 -179.4006 179.7919 -0.5371 -0.6626 179.0084 90.9204 -89.9153 -151.8484 27.3158 -26.3303 152.834 -0.2398 179.8989 179.8521 -0.0092 0.184 179.8489 -179.4816 0.1833 -1.1274 178.7834 179.6539 -0.4354 1.0996 -178.776 -179.6809 0.4435 -0.245 -179.9113 179.616 -0.0503 0.2727 179.9387 -179.3915 0.2745 -179.8849 0.1545 0.2027 -179.7579 179.9037 -0.1235 -0.2185 179.7544 0.0532 -179.9327 -179.9865 0.0275 -0.0458 179.9402 179.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.19989999999973 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0.51212 0.93670 0.86281 0.82270 0.07936 0.11234 0.16753 1.17439 0.81413 0.75613 0.52673 0.92025 0.87064 0.82778 -0.03174 0.18453 0.20559 1.17437 0.81379 0.74787 0.69054 0.86912 0.89868 0.82896 0.05068 0.06459 0.18171 1.17436 0.81382 0.74760 0.69487 0.95211 0.80175 0.84444 0.09166 0.00821 0.21016 1.17434 0.81405 0.75265 0.50111 0.88950 0.92854 0.81575 -0.00981 0.17254 0.20101 1.17434 0.81405 0.75286 0.50273 0.90651 0.91014 0.81592 0.08334 0.06793 0.20903 1.17439 0.81413 0.75732 0.52728 0.92829 0.90217 0.78801 0.12732 0.01423 0.17201 0.49837 0.22759 0.50601 0.24893 0.49838 0.18008 0.49811 0.19356 0.48501 0.18115 0.48530 0.18160 0.51565 0.22706 0.50961 0.19277 0.51882 0.24889 0.51918 0.24906 0.51941 0.24813 0.51269 0.22591 0.51225 0.22578 0.51576 0.23958 0.7675 -3.5038 0.2984 3.5993 -132.1449 -196.6408 -185.4200 -13.5476 7.1761 9.7142 39.2570 -25.2389 -14.0181 -13.5476 7.1761 9.7142 -177.4649 -148.7226 -1.4896 -44.9674 40.4680 -50.4163 -59.1765 -29.0467 -1.4944 -9.5103 -9460.2369 -5520.1240 -1067.1825 -798.3791 409.2966 120.4928 206.7050 -164.9346 -92.5204 -2622.9502 -2242.9113 -1103.5846 -37.4804 -72.2930 31.1205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.19989999999973 AuxInfo=1/0/N:23,21,22,28,18,19,26,27,11,17,14,20,24,25,13,10,16,15,12,1,2,7,9,8,6,5,4,3/E:(2,3)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,26.1,27.1/rA:42ClClSO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s3s6s7;s7s10;s11;s4s8s10;s5s9s13;s3;s14;s14;s17;s18;s19;s21s22;s1s20;s2s20;s24;s25;s26s27;s11;s11;s17;s17;s8;s9;s18;s19;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612451 0.000000 3.917250 3.891489 0.000000 9.194888 8.580412 5.916235 0.000000 7.496999 7.353365 5.892401 5.563932 0.000000 6.215767 5.841087 2.809802 3.122549 4.710358 0.000000 5.209085 5.084953 2.799910 4.764713 3.103439 2.292613 0.000000 9.097005 8.597751 6.299144 2.326661 3.641432 3.713637 4.153321 0.000000 8.687951 8.288422 6.284340 3.642531 2.318754 4.109635 3.723250 1.414438 0.000000 7.036391 6.635033 3.967410 2.460165 3.718263 1.398490 2.307680 2.356590 2.737078 0.000000 6.814162 6.390698 3.280720 3.156593 6.167807 1.493561 3.731062 4.571331 5.287983 2.589710 0.000000 5.020363 4.823243 1.798469 4.433642 4.368482 1.399185 1.353481 4.522558 4.497654 2.232396 2.589252 0.000000 6.485533 6.208855 3.926521 3.743312 2.466639 2.244770 1.391771 2.779533 2.381428 1.411654 3.704584 2.170990 0.000000 6.777214 7.447810 3.881228 3.709476 6.897612 2.525875 4.531070 5.224752 5.988989 3.450541 1.526525 3.428920 4.520956 0.000000 8.434069 7.910329 5.336715 1.277520 4.291346 2.575294 3.707269 1.398701 2.491408 1.457162 3.213657 3.662439 2.546251 3.915773 0.000000 7.451169 7.182222 5.306728 4.307834 1.263146 3.654380 2.561550 2.515929 1.414875 2.521800 5.055213 3.607176 1.469538 5.807610 3.032644 0.000000 3.136552 3.133726 1.926789 7.210732 5.540386 4.156149 2.920970 7.026358 6.620134 4.921401 5.021963 2.791346 4.305192 5.670076 6.373733 5.369327 0.000000 6.030790 7.369474 3.697951 5.117636 7.680438 3.419374 5.043142 6.482260 7.094199 4.533512 2.560383 3.861903 5.363903 1.417567 5.220985 6.713152 5.486424 0.000000 7.838828 8.758864 5.176922 3.321212 7.168531 3.345744 5.302767 4.975051 5.918582 3.788789 2.549476 4.429344 4.965805 1.418869 3.778437 6.025474 6.860241 2.448330 0.000000 2.808303 2.808009 2.799390 8.536286 6.971718 5.435459 4.419106 8.497728 8.116597 6.338347 6.065155 4.145085 5.798737 6.623900 7.781122 6.860544 1.501476 6.186737 7.907319 0.000000 6.491681 8.608327 4.885907 5.985138 8.597296 4.658276 6.140892 7.350737 7.983044 5.612766 3.859325 5.076454 6.412528 2.456442 6.165012 7.663998 6.536933 1.413125 2.828291 7.147392 0.000000 8.197007 9.822183 6.080502 4.544732 8.142639 4.602707 6.354456 6.062987 6.958835 5.029207 3.849826 5.518671 6.082365 2.454095 5.001698 7.068751 7.724389 2.823669 1.412366 8.677709 2.446696 0.000000 7.586511 9.758791 5.961977 5.751309 8.808009 5.144788 6.723203 7.170819 7.924143 5.821801 4.365044 5.793319 6.726778 2.838546 6.075119 7.823111 7.585294 2.448860 2.451596 8.344109 1.413894 1.414780 0.000000 1.823076 4.099575 3.628394 9.434352 7.827188 6.319389 5.342335 9.426608 9.036907 7.254447 6.861168 5.054091 6.722587 7.143024 8.699151 7.765394 2.562051 6.467650 8.387343 1.421931 7.193239 8.956920 8.423661 0.000000 4.099755 1.823213 3.616743 9.183536 7.769172 6.164799 5.291348 9.224271 8.875288 7.091090 6.684662 4.971598 6.610270 7.423497 8.486296 7.656646 2.561014 7.036347 8.768532 1.421998 8.088535 9.631424 9.332096 2.402408 0.000000 2.768097 4.626825 4.838654 10.727464 9.178856 7.606846 6.719442 10.800770 10.423291 8.601086 8.026394 6.380755 8.103009 8.276286 10.039120 9.146883 3.868731 7.480329 9.556313 2.489930 8.124847 10.066918 9.419495 1.407382 2.804153 0.000000 4.627301 2.767970 4.829773 10.503079 9.128259 7.476304 6.678055 10.620979 10.280531 8.460917 7.873029 6.314255 8.008087 8.524206 9.851467 9.052739 3.868031 7.986607 9.898985 2.490150 8.942236 10.682961 10.255386 2.804779 1.407100 2.449501 0.000000 4.089180 4.089057 5.332946 11.209206 9.757556 8.110294 7.288112 11.337683 10.980639 9.131579 8.474077 6.914912 8.663551 8.903979 10.554158 9.716822 4.371805 8.180315 10.252707 2.870462 8.951959 10.876376 10.288715 2.427739 2.427301 1.411817 1.411974 0.000000 7.884654 7.000828 4.257340 2.449338 6.396427 2.088327 4.341783 4.231407 5.167685 2.707777 1.101763 3.378634 4.013494 2.171693 2.845222 5.202242 5.916245 3.407500 2.698598 6.993437 4.585163 4.084022 4.856816 7.874544 7.508665 9.033167 8.709674 9.404183 0.000000 6.551516 5.654538 2.843323 4.117427 6.724894 2.094436 4.011174 5.471091 6.083505 3.372928 1.105160 2.727472 4.283306 2.182271 4.147931 5.699006 4.668614 2.702986 3.429853 5.513169 4.097311 4.606958 4.876402 6.350559 5.970320 7.411092 7.081497 7.730278 1.797363 0.000000 4.156618 2.683652 2.464792 7.036956 5.036073 4.149951 2.693632 6.676366 6.187448 4.726627 5.155868 2.834554 3.990653 6.046003 6.135770 4.928487 1.098257 6.088500 7.193417 2.177914 7.246145 8.194800 8.220533 3.441795 2.745196 4.633216 4.131822 4.899420 5.904410 4.823653 0.000000 2.681193 4.158927 2.464056 7.270268 5.105044 4.308457 2.762552 6.878101 6.356634 4.899467 5.312551 2.930471 4.123288 5.772688 6.345822 5.052415 1.097931 5.581186 6.830524 2.178966 6.486356 7.586485 7.435668 2.745177 3.444651 4.133194 4.636527 4.902055 6.237626 5.160121 1.798160 0.000000 10.099153 9.519312 7.265633 2.539965 4.408213 4.602297 5.174434 1.022624 2.089675 3.301656 5.283168 5.506277 3.799320 5.868398 2.085111 3.399337 8.040782 7.186690 5.430464 9.506980 7.985055 6.449848 7.665161 10.442374 10.206972 11.813861 11.602023 12.339220 4.786364 6.209915 7.673567 7.900455 0.000000 9.465615 9.092073 7.248869 4.411104 2.526269 5.131676 4.604030 2.084689 1.022591 3.757345 6.295295 5.475736 3.323643 6.955547 3.374076 2.095786 7.456406 8.065719 6.790417 8.948518 8.900417 7.763285 8.765588 9.854538 9.703304 11.239779 11.104602 11.804556 6.130968 7.100865 6.982368 7.137069 2.342535 0.000000 5.360325 6.502301 2.992739 5.716689 7.780836 3.513193 4.897692 6.959155 7.446277 4.802324 2.768695 3.636089 5.471856 2.181787 5.699206 6.895147 4.792190 1.096628 3.443357 5.313644 2.176374 3.920286 3.440577 5.590280 6.086895 6.531011 6.969052 7.161684 3.736871 2.493208 5.453601 5.024532 7.740837 8.444313 0.000000 8.557301 9.048780 5.672141 2.387982 6.854977 3.374142 5.355847 4.209094 5.313533 3.463080 2.736808 4.636578 4.751382 2.174606 3.061212 5.650903 7.279162 3.437726 1.096350 8.436941 3.924559 2.185928 3.449032 9.044394 9.247108 10.264272 10.446736 10.907782 2.488143 3.745937 7.461998 7.260243 4.530751 6.133704 4.343819 0.000000 6.242502 8.794708 5.198117 7.051181 9.325109 5.482589 6.762054 8.347705 8.897197 6.514862 4.735805 5.696005 7.197260 3.447084 7.176293 8.469836 6.733580 2.176944 3.923914 7.136793 1.095633 3.440954 2.180111 6.987340 8.077768 7.777506 8.788639 8.644519 5.533947 4.796498 7.555474 6.678072 9.019203 9.816441 2.502498 5.020158 0.000000 9.138954 10.823454 7.094324 4.773949 8.573329 5.401188 7.107362 6.247649 7.212565 5.607509 4.723677 6.387950 6.672144 3.445253 5.333757 7.497522 8.687845 3.919451 2.175419 9.695904 3.440131 1.095804 2.179732 9.973896 10.671265 11.104443 11.746780 11.940392 4.787298 5.559013 9.119495 8.494492 6.481514 7.921656 5.016059 2.516345 4.347389 0.000000 8.145665 10.719005 6.911088 6.696692 9.668007 6.207643 7.683396 8.064842 8.803037 6.833096 5.460925 6.803719 7.690010 3.934431 7.038846 8.724349 8.464473 3.442152 3.444534 9.158322 2.180218 2.181862 1.095885 9.108479 10.185549 10.042289 11.046990 10.974038 5.931842 5.952618 9.157702 8.250926 8.511787 9.598305 4.345379 4.355893 2.512516 2.512764 0.000000 2.873028 5.719757 5.619789 11.447228 9.877309 8.346616 7.477088 11.528918 11.146709 9.340108 8.728498 7.144074 8.845852 8.818103 10.769478 9.870286 4.733628 7.907941 10.047063 3.469817 8.383651 10.423776 9.662236 2.171941 3.896981 1.092943 3.445487 2.185949 9.771624 8.157817 5.573332 4.821769 12.541401 11.950277 6.996076 10.819694 7.918097 11.441826 10.182914 0.000000 5.720229 2.873200 5.606136 11.070727 9.793510 8.133977 7.410792 11.227724 10.908216 9.109407 8.476243 7.038112 8.690647 9.228742 10.456528 9.714595 4.732593 8.744641 10.620999 3.470086 9.752373 11.463001 11.073514 3.897602 2.171913 3.445492 1.092938 2.186140 9.234179 7.618999 4.820960 5.577102 12.184382 11.723223 7.711494 11.126060 9.617806 12.531293 11.890939 4.358798 0.000000 4.942542 4.942478 6.375290 12.252585 10.830815 9.162022 8.382241 12.424382 12.073329 10.208248 9.461655 7.990121 9.756736 9.856107 11.624368 10.807586 5.466155 9.066559 11.212609 3.964838 9.776633 11.792219 11.137448 3.421866 3.421434 2.174507 2.174565 1.094379 10.386137 8.678271 5.973606 5.976449 13.423592 12.894946 8.027632 11.898232 9.389829 12.863088 11.778785 2.519716 2.519823 0.000000 0.1905827 0.0871301 0.0710282 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= 308 308 308 308 308 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 21736 NPrTT= 109438 LenC2= 16958 LenP2D= 50317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.80D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 309 309 310 310 310 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2417.79612214447 -2417.13182884083 0.664293303635 -2418.12191147448 -0.990082633642 -2418.25002728917 -0.128115814695 -2418.30741570080 -0.057388411633 -2418.34606064854 -0.038644947736 -2418.35346913642 -0.007408487882 -2418.35401521439 -0.000546077970 -2418.35419649822 -0.000181283825 -2418.35420752923 -0.000011031015 -2418.35442987552 -0.000222346292 -2418.35443873686 -0.000008861332 -2418.35442981835 0.000008918507 -2418.35444195878 -0.000012140430 -2418.35444286576 -0.000000906983 -2418.35444288877 -0.000000023012 -2418.35444288995 -0.000000001177 -2418.35444289002 -0.000000000066 -2418.35444288999 0.000000000026 -2418.35444289 19 2.410936212979e+03 -1.174898657493e+04 3.893486044393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353290 IEndB= 353290 NGot= 939524096 MDV= 939298003 LenX= 939298003 LenY= 939187338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01949359e-01 -1.37850903e+00 1.17389984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031297125 -0.021815143 -0.022114805 -0.006079203 0.044076042 0.015343526 0.007028910 -0.013519577 0.030369053 -0.027987003 -0.062631922 0.040444365 0.028501317 0.064453957 -0.040085637 -0.004696230 0.010358044 0.002775429 0.009522566 -0.001263863 0.001150552 0.006073880 0.001325267 -0.000833098 0.002785945 -0.004407974 0.003669433 -0.006011270 0.013292368 -0.009967963 -0.004349740 -0.004576273 0.017794425 -0.026256948 0.012154430 -0.011300415 -0.007333363 -0.013120423 0.005834035 -0.001215825 0.003210298 0.008845572 0.014053248 0.046415002 -0.027955868 -0.029125854 -0.044773753 0.026262042 -0.001583778 0.023023787 -0.030413766 0.007224277 0.001167783 0.002751810 -0.011551552 0.001683196 0.002087832 0.005692444 0.001686031 -0.006315122 0.009119469 -0.003431835 -0.003067143 -0.007812603 -0.004413099 -0.004263235 0.000433700 -0.008346212 -0.006891679 0.022714838 0.012515180 0.012927971 0.006026562 -0.027492053 -0.008337066 0.003848500 -0.008682860 -0.001994407 0.008867122 0.002356808 0.004213834 0.008147478 -0.003949480 0.001488940 0.009790971 0.003406262 -0.008780047 -0.003268689 0.003472962 -0.007622270 0.002402040 -0.008057570 0.004882106 0.001531987 -0.003938824 0.008384755 0.003653620 -0.004429661 0.003530564 0.006852859 0.001866039 -0.000343702 0.001147211 0.001173255 0.001902959 0.000807899 0.000417183 0.001270373 0.003634884 -0.001967637 -0.001038129 -0.003751341 -0.002167436 -0.001523177 0.000424927 -0.003994910 -0.003005097 -0.000577225 -0.001466613 -0.000969692 0.000432407 0.001417832 0.000628734 0.002178689 -0.001024607 0.000264009 0.064453957 0.015902790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2418.38710555377 -2418.38714373496 -0.000038181188 -2418.38714367615 0.000000058814 -2418.38714383450 -0.000000158349 -2418.38714390786 -0.000000073360 -2418.38714392974 -0.000000021881 -2418.38714393036 -0.000000000627 -2418.38714393048 -0.000000000112 -2418.38714393050 -0.000000000027 -2418.38714393 9 2.409549623492e+03 -1.153935370604e+04 3.789583883221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353290 IEndB= 353290 NGot= 939524096 MDV= 939298003 LenX= 939298003 LenY= 939187338 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.539842 0.568595 0.570908 0.582812 0.585751 0.597926 0.603141 0.608943 0.615648 0.622316 0.633893 0.644280 0.651567 0.656332 0.662498 0.664255 0.676427 0.682074 0.684658 0.692785 0.703853 0.711075 0.722607 0.739594 0.744743 0.752514 0.754340 0.784290 0.792401 0.797047 0.810509 0.816922 0.826849 0.829104 0.843531 0.855760 0.873182 0.877851 0.886458 0.896089 0.906452 0.923138 0.927657 0.946088 0.975420 0.983956 0.996086 0.999559 1.004297 1.014892 1.023144 1.033884 1.037691 1.052377 1.055789 1.081019 1.098871 1.118754 1.120307 1.132257 1.142031 1.150052 1.157680 1.163947 1.193968 1.204631 1.229635 1.265436 1.291152 1.317318 1.361580 1.373315 1.409766 1.420207 1.479108 1.512329 1.576247 1.683875 1.761092 5.132502 5.158490 5.268988 5.867689 5.868949 5.891941 5.900164 5.915577 5.915746 7.454639 8.812646 8.848995 22.271721 22.297609 22.325592 22.449975 22.510041 22.523649 22.531035 22.534082 22.552396 22.571934 22.603522 22.608149 22.619263 22.651136 22.652791 22.671623 22.702506 22.751047 22.778047 31.379706 31.454239 31.484953 31.578652 41.546873 41.581161 191.718792 217.714596 217.760258 137.016833 137.016830 121.095992 29.117770 29.117578 22.045988 22.044558 22.046346 22.045819 15.956844 15.956659 15.954707 15.955568 15.955690 15.952101 15.954583 15.956975 15.951894 15.955709 15.955802 15.954510 15.954702 15.955644 15.955292 15.955592 15.955977 15.955872 15.954446 21.398177 21.398187 18.392766 20.479082 20.479080 20.497532 20.497688 20.497546 20.497712 17.452127 17.460399 17.473478 2.048110 1.857195 2.515201 2.534813 1.858273 1.959484 2.559001 2.224961 1.558030 1.778330 2.418019 1.833941 1.678817 1.926738 2.120729 1.607316 1.665004 1.662783 1.761494 1.957416 1.799111 1.693606 1.663370 1.458800 1.574210 1.684616 1.594056 1.693256 1.277677 1.051035 1.293480 1.385465 1.609293 1.537827 1.771971 1.372074 1.367132 1.510991 1.725597 1.412594 1.407239 1.263248 1.719349 1.772646 1.488383 1.384211 1.475532 1.645361 2.045766 1.632746 1.721197 1.757763 1.102411 1.678033 1.494657 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0.18266 0.21601 0.29975 1.15923 0.83111 0.83255 0.72248 0.98188 1.01385 1.07837 0.14961 0.25263 0.31802 1.17423 0.81400 0.75517 0.32060 0.88568 0.86171 0.87998 -0.03316 0.05103 0.13228 1.17427 0.81414 0.72840 0.76193 0.99547 0.79975 0.85950 0.29140 0.06956 0.13293 1.17437 0.81413 0.77230 0.49227 0.84918 0.86526 0.84780 -0.00669 0.15891 0.21278 1.17427 0.81395 0.75900 0.41463 0.86037 0.89068 0.86561 0.01307 0.08982 0.16573 1.17440 0.81403 0.75592 0.37183 0.92219 0.85717 0.80543 -0.25543 -0.06214 0.12104 1.17444 0.81405 0.78529 0.18142 0.89446 0.81565 0.81289 0.15608 0.07083 0.11113 1.17448 0.81399 0.78802 0.21445 0.82483 0.86405 0.82057 0.06327 0.13876 0.13472 1.17432 0.81407 0.71824 0.84908 0.83450 0.86806 0.94559 0.03818 0.19393 0.29788 1.17440 0.81404 0.75410 0.55727 0.93164 0.88091 0.79659 0.17613 0.08330 0.20929 1.17440 0.81402 0.75430 0.57365 0.93253 0.88988 0.78824 0.14834 0.12083 0.19181 1.17433 0.81392 0.74875 0.35994 0.89996 0.83589 0.86424 -0.14011 0.01199 -0.21838 1.17442 0.81415 0.75602 0.52290 0.92727 0.88385 0.79321 0.06484 0.10411 0.19088 1.17442 0.81414 0.75580 0.52457 0.93433 0.87709 0.79205 0.11676 0.04539 0.19451 1.17443 0.81417 0.75663 0.53436 0.91010 0.89367 0.79539 -0.02662 0.16229 0.21784 1.17451 0.81382 0.74485 0.73267 0.90817 0.83424 0.78538 0.06457 0.16990 0.06513 1.17451 0.81381 0.74477 0.73488 0.90535 0.80156 0.82052 0.06201 0.16996 0.06373 1.17437 0.81408 0.75411 0.51343 0.89218 0.83404 0.89319 0.01503 0.20375 0.13905 1.17437 0.81408 0.75414 0.51359 0.89159 0.82627 0.90168 0.01334 0.17603 0.16936 1.17442 0.81415 0.75759 0.53650 0.93685 0.80345 0.86179 0.14982 0.14496 0.02983 0.50597 0.21504 0.51047 0.24444 0.50229 0.17800 0.50275 0.17257 0.48499 0.17655 0.48538 0.17657 0.51486 0.24862 0.50975 0.20123 0.51580 0.25638 0.51577 0.25641 0.51578 0.25427 0.51036 0.22526 0.51035 0.22537 0.51331 0.24211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl S O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.029343 -0.032806 0.246068 -0.312637 -0.252086 -0.132455 0.007836 -0.325690 -0.339719 0.158488 -0.627353 -0.180306 -0.047145 0.495575 0.183770 0.162861 -0.733860 -0.377670 -0.387986 0.649471 -0.231645 -0.229067 -0.232263 -0.293235 -0.291099 -0.233224 -0.234457 -0.209358 0.278989 0.245086 0.319705 0.324674 0.338466 0.338042 0.236524 0.289020 0.227821 0.227823 0.229953 0.264377 0.264280 0.244578 0.00000 3.71765028e-01 -7.64269141e-01 5.61040745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9449 -1.9426 1.4260 2.5884 -127.0366 -186.0737 -192.2921 -13.8771 8.7212 11.9389 41.4309 -17.6062 -23.8247 -13.8771 8.7212 11.9389 -100.1347 -102.3174 46.9253 -119.1928 90.2252 -38.3798 -48.6748 -23.5077 19.2735 -6.8950 -10194.6252 -5344.9922 -1769.3126 -1214.8173 536.8173 -567.9851 333.6081 98.0254 69.7109 -2744.3239 -2536.2474 -1304.9567 57.5610 70.1942 -168.0939 0 -2418.3871439 7.411E-9 1.888E-5 30.8028471,-13.0897943,-17.7130529,-10.3172588,6.4840351,8.8763095 C01 [X(C19H14Cl2N4O2S1)] 0.371765 -0.7642691 0.5610407 @ 0.000013420 0.000001607 0.000011167 -0.000001186 0.000003840 0.000011544 0.000042626 0.000016135 -0.000014320 -0.000011427 -0.000003341 0.000014238 0.000014670 0.000017102 -0.000010613 0.000029634 -0.000004008 -0.000017009 0.000032680 -0.000036896 0.000005116 0.000001701 0.000045358 0.000043437 0.000008473 -0.000021632 -0.000057667 -0.000012377 -0.000032569 0.000011839 0.000010083 0.000012782 -0.000014844 -0.000076039 0.000027196 0.000019864 -0.000020106 0.000046151 -0.000001905 -0.000036875 -0.000011493 -0.000003815 0.000038042 0.000025902 -0.000040661 -0.000041580 -0.000037532 0.000031239 -0.000004298 -0.000013528 0.000011423 0.000019421 -0.000001514 -0.000009232 0.000010188 -0.000002634 0.000013132 0.000015740 -0.000010618 0.000003343 -0.000006760 0.000010850 0.000009534 0.000011484 -0.000008678 -0.000001856 -0.000013651 0.000009531 0.000004881 0.000005855 0.000000558 0.000003284 0.000011231 -0.000029602 -0.000048247 -0.000007346 -0.000000949 -0.000003533 -0.000006548 0.000005702 0.000013305 -0.000005755 -0.000003959 -0.000000193 -0.000010874 0.000004068 0.000008760 -0.000008244 -0.000003135 0.000008659 -0.000010293 -0.000006644 0.000013973 0.000014818 0.000000732 -0.000012444 -0.000002759 -0.000020354 -0.000021994 0.000006165 0.000016427 0.000022174 -0.000006506 0.000000347 -0.000000853 0.000001977 0.000004597 -0.000006794 -0.000006529 0.000002579 0.000000609 -0.000000308 0.000004058 0.000002761 -0.000003131 0.000003943 0.000003226 0.000002891 -0.000002579 0.000005009 0.000000478 -0.000003647 -0.000003618 0.000001015 -0.000004153 -0.000002920 419.19989999999973 AuxInfo=1/0/N:23,21,22,28,18,19,26,27,11,17,14,20,24,25,13,10,16,15,12,1,2,7,9,8,6,5,4,3/E:(2,3)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,26.1,27.1/rA:42ClClSO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s3s6s7;s7s10;s11;s4s8s10;s5s9s13;s3;s14;s14;s17;s18;s19;s21s22;s1s20;s2s20;s24;s25;s26s27;s11;s11;s17;s17;s8;s9;s18;s19;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000260869 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H14Cl2N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.19989999999973 0 1 AuxInfo=1/0/N:23,21,22,28,18,19,26,27,11,17,14,20,24,25,13,10,16,15,12,1,2,7,9,8,6,5,4,3/E:(2,3)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,26.1,27.1/rA:42ClClSO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s3s6s7;s7s10;s11;s4s8s10;s5s9s13;s3;s14;s14;s17;s18;s19;s21s22;s1s20;s2s20;s24;s25;s26s27;s11;s11;s17;s17;s8;s9;s18;s19;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19946.inp" -scrdir="/scratch/" chk=000260869-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 000260869 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 35 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 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 3 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000046 0.116540 0.026689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.374257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2921.8330608584 332 764 332 111 111 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.19989999999973 AuxInfo=1/0/N:23,21,22,28,18,19,26,27,11,17,14,20,24,25,13,10,16,15,12,1,2,7,9,8,6,5,4,3/E:(2,3)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,26.1,27.1/rA:42ClClSO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s3s6s7;s7s10;s11;s4s8s10;s5s9s13;s3;s14;s14;s17;s18;s19;s21s22;s1s20;s2s20;s24;s25;s26s27;s11;s11;s17;s17;s8;s9;s18;s19;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612451 0.000000 3.917250 3.891489 0.000000 9.194889 8.580412 5.916236 0.000000 7.496999 7.353365 5.892401 5.563932 0.000000 6.215767 5.841086 2.809802 3.122550 4.710358 0.000000 5.209085 5.084953 2.799910 4.764714 3.103439 2.292613 0.000000 9.097004 8.597750 6.299144 2.326661 3.641431 3.713638 4.153320 0.000000 8.687951 8.288422 6.284341 3.642531 2.318754 4.109635 3.723249 1.414437 0.000000 7.036390 6.635033 3.967410 2.460166 3.718262 1.398490 2.307679 2.356591 2.737078 0.000000 6.814161 6.390697 3.280720 3.156594 6.167806 1.493560 3.731062 4.571331 5.287983 2.589710 0.000000 5.020362 4.823243 1.798470 4.433643 4.368481 1.399186 1.353480 4.522558 4.497654 2.232396 2.589252 0.000000 6.485534 6.208855 3.926522 3.743312 2.466639 2.244771 1.391771 2.779532 2.381427 1.411654 3.704584 2.170990 0.000000 6.777213 7.447810 3.881228 3.709476 6.897611 2.525875 4.531069 5.224752 5.988989 3.450541 1.526525 3.428920 4.520956 0.000000 8.434069 7.910329 5.336715 1.277521 4.291346 2.575294 3.707269 1.398701 2.491408 1.457163 3.213658 3.662439 2.546251 3.915773 0.000000 7.451169 7.182222 5.306729 4.307835 1.263145 3.654380 2.561550 2.515929 1.414875 2.521800 5.055214 3.607175 1.469538 5.807609 3.032645 0.000000 3.136551 3.133726 1.926789 7.210733 5.540386 4.156148 2.920970 7.026357 6.620134 4.921400 5.021962 2.791345 4.305192 5.670076 6.373733 5.369327 0.000000 6.030789 7.369474 3.697951 5.117636 7.680438 3.419374 5.043141 6.482260 7.094199 4.533512 2.560383 3.861904 5.363903 1.417568 5.220986 6.713152 5.486424 0.000000 7.838828 8.758864 5.176923 3.321212 7.168531 3.345745 5.302767 4.975051 5.918582 3.788789 2.549477 4.429345 4.965805 1.418869 3.778437 6.025474 6.860241 2.448330 0.000000 2.808303 2.808009 2.799389 8.536286 6.971718 5.435458 4.419106 8.497727 8.116597 6.338346 6.065154 4.145085 5.798737 6.623900 7.781122 6.860544 1.501476 6.186737 7.907319 0.000000 6.491681 8.608327 4.885907 5.985138 8.597296 4.658277 6.140892 7.350738 7.983044 5.612766 3.859325 5.076455 6.412529 2.456442 6.165013 7.663998 6.536933 1.413125 2.828291 7.147391 0.000000 8.197006 9.822183 6.080502 4.544732 8.142639 4.602707 6.354456 6.062988 6.958836 5.029207 3.849826 5.518671 6.082366 2.454095 5.001699 7.068751 7.724389 2.823669 1.412366 8.677709 2.446696 0.000000 7.586510 9.758790 5.961977 5.751309 8.808008 5.144788 6.723202 7.170820 7.924143 5.821801 4.365043 5.793319 6.726779 2.838546 6.075120 7.823112 7.585294 2.448859 2.451596 8.344109 1.413894 1.414779 0.000000 1.823076 4.099575 3.628394 9.434353 7.827188 6.319388 5.342335 9.426608 9.036906 7.254447 6.861168 5.054091 6.722588 7.143024 8.699151 7.765394 2.562051 6.467650 8.387344 1.421931 7.193239 8.956920 8.423661 0.000000 4.099754 1.823213 3.616743 9.183536 7.769172 6.164799 5.291348 9.224270 8.875287 7.091089 6.684662 4.971598 6.610270 7.423496 8.486295 7.656646 2.561013 7.036347 8.768532 1.421998 8.088535 9.631423 9.332095 2.402408 0.000000 2.768097 4.626825 4.838654 10.727464 9.178857 7.606845 6.719442 10.800770 10.423290 8.601085 8.026393 6.380755 8.103010 8.276286 10.039120 9.146883 3.868731 7.480328 9.556314 2.489930 8.124847 10.066918 9.419495 1.407382 2.804153 0.000000 4.627300 2.767970 4.829773 10.503079 9.128259 7.476303 6.678054 10.620978 10.280530 8.460917 7.873029 6.314254 8.008087 8.524205 9.851467 9.052739 3.868030 7.986607 9.898985 2.490150 8.942236 10.682960 10.255385 2.804778 1.407100 2.449501 0.000000 4.089180 4.089057 5.332946 11.209206 9.757556 8.110294 7.288112 11.337683 10.980638 9.131578 8.474076 6.914911 8.663551 8.903979 10.554158 9.716822 4.371804 8.180315 10.252707 2.870462 8.951958 10.876376 10.288715 2.427739 2.427301 1.411817 1.411974 0.000000 7.884653 7.000827 4.257340 2.449339 6.396427 2.088326 4.341782 4.231407 5.167684 2.707776 1.101762 3.378634 4.013493 2.171693 2.845222 5.202241 5.916244 3.407500 2.698598 6.993436 4.585164 4.084022 4.856816 7.874544 7.508665 9.033166 8.709673 9.404183 0.000000 6.551515 5.654538 2.843323 4.117427 6.724894 2.094435 4.011174 5.471091 6.083504 3.372928 1.105159 2.727473 4.283306 2.182270 4.147931 5.699006 4.668614 2.702986 3.429852 5.513169 4.097311 4.606957 4.876401 6.350559 5.970320 7.411092 7.081497 7.730278 1.797363 0.000000 4.156617 2.683653 2.464792 7.036957 5.036073 4.149951 2.693632 6.676366 6.187448 4.726627 5.155868 2.834554 3.990653 6.046003 6.135770 4.928486 1.098257 6.088500 7.193418 2.177914 7.246145 8.194800 8.220533 3.441795 2.745196 4.633216 4.131821 4.899420 5.904410 4.823653 0.000000 2.681193 4.158928 2.464056 7.270268 5.105044 4.308457 2.762552 6.878100 6.356634 4.899467 5.312551 2.930470 4.123288 5.772688 6.345822 5.052415 1.097932 5.581185 6.830524 2.178966 6.486356 7.586485 7.435668 2.745177 3.444651 4.133195 4.636527 4.902055 6.237626 5.160121 1.798160 0.000000 10.099153 9.519312 7.265634 2.539966 4.408213 4.602298 5.174434 1.022625 2.089675 3.301657 5.283168 5.506277 3.799320 5.868398 2.085111 3.399337 8.040783 7.186690 5.430464 9.506980 7.985056 6.449848 7.665161 10.442374 10.206972 11.813861 11.602023 12.339220 4.786364 6.209915 7.673568 7.900455 0.000000 9.465614 9.092073 7.248869 4.411105 2.526268 5.131676 4.604029 2.084689 1.022591 3.757344 6.295295 5.475736 3.323642 6.955547 3.374076 2.095786 7.456406 8.065719 6.790417 8.948518 8.900417 7.763285 8.765587 9.854538 9.703303 11.239779 11.104601 11.804555 6.130967 7.100864 6.982368 7.137069 2.342535 0.000000 5.360325 6.502301 2.992739 5.716690 7.780836 3.513193 4.897692 6.959155 7.446277 4.802325 2.768695 3.636090 5.471857 2.181787 5.699207 6.895148 4.792190 1.096628 3.443357 5.313643 2.176374 3.920286 3.440577 5.590280 6.086895 6.531012 6.969051 7.161683 3.736871 2.493207 5.453601 5.024532 7.740837 8.444313 0.000000 8.557301 9.048781 5.672142 2.387982 6.854977 3.374143 5.355848 4.209094 5.313533 3.463081 2.736809 4.636579 4.751383 2.174606 3.061213 5.650904 7.279162 3.437726 1.096350 8.436941 3.924560 2.185928 3.449032 9.044394 9.247109 10.264273 10.446736 10.907782 2.488143 3.745937 7.461998 7.260243 4.530751 6.133704 4.343820 0.000000 6.242503 8.794709 5.198118 7.051181 9.325109 5.482589 6.762054 8.347705 8.897197 6.514862 4.735805 5.696006 7.197261 3.447085 7.176293 8.469837 6.733580 2.176944 3.923914 7.136794 1.095633 3.440953 2.180111 6.987340 8.077769 7.777507 8.788640 8.644520 5.533947 4.796498 7.555475 6.678072 9.019203 9.816441 2.502498 5.020158 0.000000 9.138954 10.823454 7.094324 4.773949 8.573328 5.401188 7.107362 6.247649 7.212565 5.607509 4.723676 6.387950 6.672144 3.445253 5.333757 7.497522 8.687844 3.919451 2.175418 9.695904 3.440131 1.095804 2.179732 9.973895 10.671264 11.104442 11.746779 11.940392 4.787297 5.559012 9.119495 8.494491 6.481514 7.921655 5.016059 2.516345 4.347388 0.000000 8.145664 10.719005 6.911088 6.696692 9.668006 6.207643 7.683396 8.064842 8.803037 6.833095 5.460925 6.803719 7.690010 3.934431 7.038846 8.724349 8.464472 3.442152 3.444535 9.158321 2.180218 2.181862 1.095885 9.108478 10.185548 10.042288 11.046989 10.974037 5.931842 5.952617 9.157702 8.250925 8.511786 9.598305 4.345379 4.355893 2.512515 2.512765 0.000000 2.873028 5.719758 5.619788 11.447228 9.877310 8.346616 7.477089 11.528918 11.146709 9.340108 8.728498 7.144074 8.845852 8.818103 10.769478 9.870286 4.733628 7.907940 10.047064 3.469818 8.383651 10.423775 9.662236 2.171942 3.896981 1.092943 3.445487 2.185949 9.771624 8.157817 5.573333 4.821769 12.541401 11.950277 6.996076 10.819695 7.918097 11.441825 10.182913 0.000000 5.720229 2.873200 5.606135 11.070727 9.793510 8.133976 7.410792 11.227723 10.908215 9.109406 8.476243 7.038112 8.690647 9.228742 10.456528 9.714595 4.732593 8.744640 10.620999 3.470086 9.752373 11.463001 11.073514 3.897603 2.171914 3.445492 1.092939 2.186140 9.234178 7.618999 4.820960 5.577102 12.184382 11.723223 7.711494 11.126061 9.617807 12.531293 11.890939 4.358799 0.000000 4.942542 4.942478 6.375290 12.252585 10.830815 9.162021 8.382241 12.424382 12.073329 10.208247 9.461654 7.990121 9.756736 9.856107 11.624368 10.807585 5.466154 9.066559 11.212609 3.964838 9.776633 11.792219 11.137448 3.421866 3.421434 2.174507 2.174565 1.094379 10.386136 8.678271 5.973606 5.976449 13.423592 12.894945 8.027632 11.898232 9.389830 12.863087 11.778785 2.519716 2.519824 0.000000 C19H14Cl2N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.19989999999973 AuxInfo=1/0/N:23,21,22,28,18,19,26,27,11,17,14,20,24,25,13,10,16,15,12,1,2,7,9,8,6,5,4,3/E:(2,3)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,26.1,27.1/rA:42ClClSO1O1NN2NNC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s3s6s7;s7s10;s11;s4s8s10;s5s9s13;s3;s14;s14;s17;s18;s19;s21s22;s1s20;s2s20;s24;s25;s26s27;s11;s11;s17;s17;s8;s9;s18;s19;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1905827 0.0871301 0.0710282 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= 21736 NPrTT= 109438 LenC2= 16958 LenP2D= 50317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.80D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 309 309 309 310 310 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2417.83893527412 -2416.52346093889 1.315474335230 -2417.63772940959 -1.114268470699 -2418.36460990956 -0.726880499968 -2418.34952233975 0.015087569809 -2418.36825640417 -0.018734064422 -2418.38632911889 -0.018072714722 -2418.38673226861 -0.000403149711 -2418.38683116730 -0.000098898694 -2418.38685089816 -0.000019730858 -2418.38707525191 -0.000224353748 -2418.38708253216 -0.000007280250 -2418.38707364327 0.000008888881 -2418.38708547961 -0.000011836331 -2418.38708601040 -0.000000530792 -2418.38708603580 -0.000000025407 -2418.38708603657 -0.000000000760 -2418.38708603661 -0.000000000040 -2418.38708603663 -0.000000000026 -2418.38708604 19 2.409550144338e+03 -1.153935472947e+04 3.789584438239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353830 IEndB= 353830 NGot= 939524096 MDV= 939297463 LenX= 939297463 LenY= 939186798 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 7.75D+02 9.28D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 3.06D+02 2.81D+00. 126 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.85D+00 1.25D-01. 126 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 2.36D-03 4.17D-03. 116 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 9.18D-07 6.97D-05. 27 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 5.89D-11 5.06D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 9.80D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 650 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.898 25.716 271.863 -5.880 10.806 203.982 675.272 41.607 505.607 17.837 5.722 429.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7038.300S 2018-02-16T22:58:02.000+01:00 -100.72071 -100.72015 -88.11832 -18.75173 -18.74135 -14.09477 -14.08764 -14.08732 -14.01294 -10.03255 -10.02106 -10.00350 -9.99240 -9.99218 -9.96997 -9.96250 -9.95849 -9.95798 -9.95063 -9.94309 -9.94067 -9.94059 -9.92275 -9.91078 -9.91066 -9.91016 -9.90893 -9.90495 -9.19969 -9.19913 -7.71936 -7.02552 -7.02497 -7.01176 -7.01125 -7.01120 -7.01068 -5.74287 -5.73756 -5.72837 -0.99210 -0.96669 -0.95599 -0.92429 -0.84584 -0.84423 -0.80648 -0.78688 -0.78126 -0.77090 -0.76643 -0.73992 -0.71174 -0.70245 -0.68520 -0.67745 -0.65069 -0.64359 -0.62232 -0.60321 -0.56504 -0.56299 -0.55592 -0.55142 -0.54662 -0.52699 -0.51055 -0.49949 -0.48202 -0.46862 -0.46526 -0.44773 -0.44005 -0.43355 -0.42928 -0.42066 -0.41682 -0.41641 -0.40686 -0.40057 -0.39845 -0.38661 -0.38115 -0.37303 -0.37257 -0.37155 -0.36428 -0.36010 -0.35602 -0.35207 -0.34519 -0.32863 -0.32680 -0.32135 -0.31400 -0.30228 -0.29970 -0.29377 -0.28782 -0.28103 -0.26672 -0.25867 -0.25064 -0.24458 -0.23802 -0.22975 -0.22942 -0.22784 -0.21639 -0.20595 -0.20041 -0.08793 -0.08434 -0.06882 -0.05099 -0.04767 -0.04448 -0.04138 -0.02420 -0.00685 -0.00312 0.01318 0.02913 0.03189 0.07287 0.07568 0.08252 0.08946 0.09591 0.10424 0.10575 0.11188 0.11782 0.12469 0.12680 0.12928 0.13452 0.13883 0.14483 0.14929 0.15240 0.15580 0.16066 0.17179 0.18126 0.18590 0.19332 0.19533 0.19936 0.20579 0.21620 0.21898 0.22691 0.22830 0.23852 0.24689 0.25500 0.25883 0.26038 0.26888 0.27190 0.27279 0.27584 0.28167 0.28984 0.29854 0.29967 0.30700 0.31055 0.31445 0.31590 0.32369 0.32729 0.32997 0.33645 0.33952 0.34326 0.34544 0.34912 0.35301 0.35898 0.36644 0.37045 0.37490 0.37979 0.38164 0.38217 0.38505 0.38882 0.39831 0.39916 0.40218 0.40693 0.41088 0.41378 0.42003 0.42505 0.43808 0.44192 0.44920 0.45399 0.45556 0.47539 0.48141 0.48981 0.49350 0.50232 0.50693 0.51175 0.51428 0.52068 0.52307 0.53249 0.53984 0.56860 0.57091 0.58282 0.58577 0.59793 0.60316 0.60896 0.61565 0.62232 0.63390 0.64429 0.65156 0.65633 0.66247 0.66423 0.67641 0.68206 0.68466 0.69275 0.70384 0.71106 0.72262 0.73958 0.74471 0.75251 0.75433 0.78428 0.79241 0.79704 0.81050 0.81690 0.82685 0.82908 0.84351 0.85577 0.87319 0.87784 0.88645 0.89610 0.90646 0.92314 0.92767 0.94608 0.97543 0.98399 0.99610 0.99955 1.00431 1.01491 1.02315 1.03389 1.03771 1.05238 1.05579 1.08101 1.09887 1.11878 1.12035 1.13229 1.14208 1.15010 1.15769 1.16395 1.19396 1.20463 1.22967 1.26545 1.29116 1.31735 1.36157 1.37333 1.40979 1.42020 1.47915 1.51234 1.57628 1.68389 1.76108 5.13252 5.15849 5.26897 5.86766 5.86893 5.89192 5.90015 5.91553 5.91576 7.45463 8.81263 8.84898 22.27172 22.29762 22.32560 22.44998 22.51005 22.52365 22.53104 22.53409 22.55241 22.57194 22.60353 22.60816 22.61927 22.65115 22.65280 22.67164 22.70251 22.75105 22.77806 31.37970 31.45424 31.48496 31.57866 41.54688 41.58117 191.71880 217.71459 217.76025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl S O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.029296 -0.032839 0.246101 -0.312705 -0.252091 -0.132735 0.007774 -0.325656 -0.339790 0.158855 -0.627273 -0.180234 -0.047082 0.495947 0.183680 0.162876 -0.733890 -0.377701 -0.388257 0.649270 -0.231669 -0.229106 -0.232229 -0.293280 -0.290902 -0.233179 -0.234421 -0.209349 0.278941 0.245039 0.319716 0.324664 0.338463 0.338050 0.236513 0.289022 0.227836 0.227832 0.229932 0.264352 0.264256 0.244566 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 23 24 25 26 27 28 Cl Cl S O O N N N N C C C C C C C C C C C C C C C C C C C -0.029296 -0.032839 0.246101 -0.312705 -0.252091 -0.132735 0.007774 0.012807 -0.001740 0.158855 -0.103294 -0.180234 -0.047082 0.495947 0.183680 0.162876 -0.089509 -0.141188 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112.1285 125.4566 170.1605 175.7414 178.2071 193.8852 207.6355 217.5270 255.5205 279.0709 298.5291 306.6204 320.8774 349.3807 357.5284 367.2421 381.9197 403.2831 410.0056 423.2713 463.2317 467.9362 486.0373 502.0305 518.3423 524.6118 538.5750 567.6049 593.7954 599.4600 617.1423 627.0152 643.1114 652.3155 670.8230 698.0191 704.7991 720.9558 721.7244 751.2570 751.7237 776.3851 781.2540 797.0064 819.3554 820.4877 861.1352 892.4674 896.1245 939.3403 953.9863 971.6004 986.9036 990.0861 1002.1802 1006.2105 1028.4133 1050.1381 1052.9226 1069.2439 1089.4647 1112.7744 1117.6147 1162.4776 1174.1648 1186.7428 1193.4631 1209.3519 1218.7540 1221.2459 1230.1402 1260.4126 1288.6507 1312.2167 1334.2945 1341.8436 1359.4250 1364.5415 1366.5222 1379.7626 1389.5157 1419.5398 1428.5823 1431.4841 1438.1598 1445.1128 1463.5580 1470.6213 1480.2074 1488.2591 1561.2155 1593.2070 1594.4628 1613.1476 1615.8813 1661.4435 3021.0361 3076.7285 3095.2835 3122.8016 3127.6496 3138.0345 3148.6177 3153.8855 3158.5730 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