Gaussian 09 GINC-KIMIK2069 CBGUSER 000019741 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 318.2431999999998 0 1 AuxInfo=1/0/N:14,15,22,20,23,18,21,19,17,12,11,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14.3,16.2,19.1,20.1,22.1/rA:40SO1OO1O1NNN2CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s17;s18;s19;s8s19;s20;s8s22;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s3;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18582.inp" -scrdir="/scratch/" chk=000019741.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000019741 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 18 19 19 20 20 21 22 22 23 9 10 13 16 34 16 17 9 11 13 12 17 33 21 23 12 24 11 14 15 16 25 13 26 27 28 29 30 31 32 18 19 35 36 20 21 22 37 38 23 39 40 1.8289 1.8615 1.2102 1.3555 0.981 1.2221 1.2283 1.4661 1.4526 1.3653 1.4694 1.3967 1.0172 1.3519 1.352 1.5347 1.0943 1.5451 1.5356 1.5301 1.5143 1.099 1.5411 1.0975 1.0958 1.0967 1.0958 1.0962 1.0962 1.0956 1.5161 1.5058 1.0977 1.0968 1.3812 1.3762 1.3905 1.0859 1.0852 1.3857 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 9 16 9 9 11 12 12 17 21 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 27 27 28 10 10 10 30 30 31 3 3 4 5 5 7 17 17 17 19 19 35 18 18 20 19 19 22 8 8 19 20 20 23 8 8 22 1 3 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 34 11 13 13 17 33 33 23 6 12 24 12 24 24 11 14 15 14 15 15 10 16 25 16 25 25 9 13 26 13 26 26 6 12 12 27 28 29 28 29 29 30 31 32 31 32 32 4 11 11 7 18 18 19 35 36 35 36 36 20 21 21 22 37 37 19 38 38 23 39 39 22 40 40 91.0841 111.9261 119.1626 95.4051 125.0492 122.9777 118.9421 118.0802 116.3631 103.2618 116.7075 115.5519 87.6262 112.3526 116.6521 103.957 107.8582 109.0213 114.0242 111.6267 110.0229 107.0546 112.0746 106.4627 114.0483 110.897 106.0901 117.7153 114.1763 110.2695 85.8813 115.2614 111.5322 132.7263 135.8051 91.0813 112.2904 111.4247 111.1534 107.8188 107.2663 106.6097 111.5804 111.8133 110.8621 107.819 107.2617 107.2793 124.267 110.6823 125.0506 124.1602 123.6874 112.1523 113.3298 107.2608 111.3864 110.005 109.3078 105.2171 120.342 120.4394 119.2185 119.0825 121.2785 119.6388 123.3873 114.7869 121.8256 117.9013 121.013 121.0857 124.0473 115.1773 120.7755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 34 34 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 33 33 33 12 12 33 33 23 23 21 21 1 1 1 6 6 6 24 24 24 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 25 25 7 7 9 9 26 26 5 5 5 7 7 7 17 17 35 35 36 36 18 18 21 21 18 18 20 20 19 19 37 37 20 20 39 39 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 9 9 9 10 10 10 16 16 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 21 21 23 23 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 12 24 11 14 15 4 11 1 12 24 1 12 24 10 16 25 10 16 25 2 12 2 12 9 13 26 9 13 26 5 18 5 18 19 38 22 40 7 13 26 7 13 26 7 13 26 6 16 25 6 16 25 6 16 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 4 3 4 3 4 2 6 2 6 2 6 19 35 36 19 35 36 20 21 20 21 20 21 22 37 22 37 8 38 8 38 23 39 23 39 8 40 8 40 31.5078 125.5758 -91.569 -36.5629 84.8242 -155.7317 -0.0041 179.8686 -19.2295 -136.1257 105.9446 116.2809 -0.6153 -118.5449 -7.8182 -133.5773 110.8474 -129.3663 104.8747 -10.7006 -172.905 0.6123 -41.2793 132.238 -73.3829 -171.8309 61.6809 106.514 8.066 -118.4223 -0.0078 179.9047 -179.9055 0.007 -0.0141 -179.8561 0.0044 179.992 141.6704 -103.1161 8.7788 -114.6694 0.544 112.439 -0.7734 114.4401 -133.665 30.4764 155.0425 -85.2722 -86.7006 37.8656 157.5508 147.8506 -87.5833 32.102 -63.6927 57.38 176.1364 51.208 172.2807 -68.9629 177.5005 -61.4268 57.3296 -61.6487 59.1995 178.8638 -175.9242 -55.076 64.5884 56.4423 177.2905 -63.0452 3.2974 -176.8311 -118.5415 61.3301 119.0988 -61.0296 -68.8108 118.0223 172.583 -0.5838 57.0176 -116.1493 60.0025 -61.6079 -176.2447 -119.9105 118.4791 3.8424 -89.9127 89.9996 30.1475 -149.9402 145.2051 -34.8826 179.9023 0.029 -0.011 -179.8843 -179.8955 -0.0644 0.0178 179.8489 0.0021 -179.9619 179.8775 -0.0865 0.0013 -179.9856 179.9652 -0.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 12915 LenP2D= 40033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.63D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00150 0.00214 0.00322 0.00371 0.00492 0.00594 0.00768 0.01147 0.01458 0.01661 0.01746 0.02060 0.02241 0.02265 0.02299 0.02309 0.02314 0.02336 0.02339 0.02391 0.03412 0.03521 0.04016 0.04083 0.04169 0.04598 0.04615 0.05036 0.05301 0.05379 0.05499 0.05668 0.05698 0.05937 0.06270 0.06459 0.06728 0.07477 0.07916 0.08437 0.09177 0.09755 0.10979 0.12568 0.13352 0.15315 0.15837 0.15963 0.15992 0.15999 0.16001 0.16007 0.16012 0.16036 0.16064 0.16103 0.16277 0.16829 0.17231 0.18273 0.20391 0.21500 0.21929 0.22272 0.22323 0.23288 0.23472 0.24235 0.24746 0.24864 0.24938 0.25113 0.25586 0.26418 0.27113 0.27550 0.28921 0.29476 0.30614 0.31907 0.32235 0.33523 0.33856 0.33921 0.34045 0.34061 0.34070 0.34105 0.34140 0.34168 0.34210 0.34317 0.34609 0.35298 0.35377 0.35444 0.35538 0.36240 0.37537 0.44196 0.44813 0.45707 0.46195 0.47577 0.49242 0.49413 0.51432 0.53198 0.53756 0.55580 0.86972 0.94024 0.99798 RFO step: Lambda=-9.05533080D-09. 1 2 3 0.00176857 0.00000110 0.00000000 0.00000048 0.00000001 0.00000001 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 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 A75 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 D108 D109 D110 D111 D112 D113 D114 3.58458 3.68630 2.34879 2.63068 1.88319 2.36341 2.39279 2.80971 2.76173 2.67961 2.73251 2.63002 1.93063 2.58042 2.58028 2.98354 2.07806 3.01586 2.91827 2.90559 2.89017 2.09230 2.96831 2.08564 2.08570 2.08334 2.09227 2.08610 2.08579 2.08978 2.90112 2.88380 2.08859 2.08913 2.68122 2.67933 2.66696 2.07021 2.07559 2.67371 2.06846 2.07094 1.54439 1.90334 2.08819 1.65355 2.26832 2.12241 2.07634 2.08351 2.04564 1.80872 2.05663 1.94196 1.54341 2.02778 2.03957 1.81661 1.89029 1.90065 1.96470 1.93487 1.95043 1.87483 2.01930 1.90339 1.92924 1.89077 1.84300 2.08904 2.05197 1.89013 1.49207 1.95175 1.96503 2.30521 2.38498 1.59253 1.95683 1.91243 1.92951 1.88845 1.89051 1.88421 1.93266 1.94556 1.91225 1.89240 1.88696 1.89260 2.14612 1.98037 2.15648 2.13032 2.13660 2.01595 1.95026 1.85604 1.94510 1.91609 1.91735 1.87654 2.12295 2.10745 2.05278 2.07775 2.08986 2.11547 2.16632 2.01627 2.10058 2.07637 2.11074 2.09608 2.14750 2.02269 2.11300 0.60572 2.27286 -1.58576 -0.63239 1.46176 -2.69694 0.01696 3.13725 -0.45690 -2.52155 1.67856 2.02273 -0.04191 -2.12499 -0.02527 -2.18927 2.02031 -2.24086 1.87832 -0.19528 -3.07018 0.04212 -0.69979 2.41250 -1.97149 2.54403 0.29295 1.21669 -0.55097 -2.80205 0.04095 -3.12665 3.13577 -0.03183 -0.00168 3.13469 0.00070 -3.14100 2.41304 -1.78789 0.17644 -2.04444 0.03782 2.00215 0.02805 2.11030 -2.20855 0.48146 2.69933 -1.57235 -1.56165 0.65621 2.66773 2.52236 -1.54297 0.46855 -1.08425 1.01285 3.08747 0.91457 3.01167 -1.19689 3.10532 -1.08076 0.99386 -1.16018 0.94821 3.04316 3.13444 -1.04035 1.05460 0.92733 3.03572 -1.15252 0.34940 -2.81365 -1.78597 1.33417 2.45596 -0.70708 -1.09603 2.07724 3.07026 -0.03965 1.11924 -1.99067 1.33523 -0.75534 -2.79536 -1.78025 2.41236 0.37234 -0.97281 2.17355 1.08206 -2.05476 -3.14104 0.00533 -3.13743 0.01896 -0.00047 -3.12726 3.13859 0.00246 0.00158 -3.13455 -0.00041 -3.14144 3.12616 -0.01487 0.00031 -3.14117 3.14134 -0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00001 0.00005 0.00000 0.00004 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00007 0.00000 0.00003 0.00013 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00006 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00005 -0.00004 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00021 -0.00001 -0.00001 0.00007 0.00006 0.00011 -0.00009 0.00009 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00018 0.00020 0.00016 0.00000 -0.00003 -0.00023 -0.00021 -0.00022 -0.00001 0.00002 0.00001 0.00038 0.00035 0.00041 0.00015 0.00012 0.00018 -0.00003 -0.00002 0.00014 0.00015 -0.00019 -0.00018 -0.00017 -0.00034 -0.00033 -0.00032 -0.00010 -0.00030 0.00005 -0.00014 0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00006 0.00002 0.00002 -0.00003 -0.00032 -0.00028 -0.00031 -0.00034 -0.00030 -0.00032 -0.00029 -0.00025 -0.00027 0.00009 0.00002 0.00002 0.00015 0.00008 0.00007 0.00011 0.00004 0.00004 0.00012 0.00010 0.00013 0.00006 0.00004 0.00006 0.00009 0.00007 0.00010 -0.00010 -0.00013 -0.00015 -0.00018 -0.00016 -0.00019 0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 0.00188 0.00192 0.00180 0.00207 0.00211 0.00199 -0.00109 -0.00129 -0.00119 -0.00139 -0.00098 -0.00117 -0.00017 -0.00020 0.00002 -0.00001 0.00018 0.00024 0.00000 0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00006 0.00001 0.00003 -0.00002 3.58458 3.68624 2.34880 2.63073 1.88321 2.36342 2.39279 2.80970 2.76169 2.67960 2.73246 2.63003 1.93063 2.58042 2.58027 2.98359 2.07806 3.01589 2.91830 2.90562 2.89016 2.09230 2.96832 2.08564 2.08571 2.08334 2.09225 2.08610 2.08578 2.08977 2.90115 2.88378 2.08854 2.08912 2.68122 2.67933 2.66694 2.07022 2.07559 2.67373 2.06846 2.07094 1.54442 1.90327 2.08819 1.65357 2.26845 2.12244 2.07633 2.08349 2.04565 1.80871 2.05661 1.94196 1.54339 2.02781 2.03958 1.81667 1.89027 1.90066 1.96470 1.93486 1.95040 1.87485 2.01932 1.90335 1.92924 1.89080 1.84296 2.08903 2.05197 1.89018 1.49207 1.95174 1.96500 2.30521 2.38499 1.59253 1.95683 1.91242 1.92950 1.88840 1.89057 1.88422 1.93264 1.94554 1.91222 1.89240 1.88699 1.89265 2.14608 1.98040 2.15650 2.13035 2.13660 2.01593 1.95005 1.85603 1.94509 1.91616 1.91741 1.87665 2.12286 2.10754 2.05278 2.07777 2.08988 2.11544 2.16631 2.01628 2.10058 2.07635 2.11077 2.09606 2.14751 2.02270 2.11298 0.60572 2.27283 -1.58579 -0.63220 1.46196 -2.69678 0.01696 3.13721 -0.45713 -2.52175 1.67834 2.02273 -0.04189 -2.12499 -0.02489 -2.18893 2.02072 -2.24071 1.87844 -0.19510 -3.07020 0.04210 -0.69965 2.41266 -1.97168 2.54385 0.29278 1.21635 -0.55130 -2.80237 0.04085 -3.12694 3.13581 -0.03198 -0.00167 3.13464 0.00066 -3.14099 2.41305 -1.78788 0.17641 -2.04445 0.03780 2.00209 0.02806 2.11032 -2.20858 0.48114 2.69905 -1.57265 -1.56199 0.65592 2.66740 2.52207 -1.54321 0.46827 -1.08416 1.01287 3.08749 0.91472 3.01175 -1.19682 3.10544 -1.08072 0.99390 -1.16006 0.94831 3.04329 3.13450 -1.04031 1.05466 0.92742 3.03579 -1.15242 0.34930 -2.81378 -1.78611 1.33399 2.45580 -0.70728 -1.09602 2.07724 3.07029 -0.03963 1.11928 -1.99064 1.33711 -0.75342 -2.79356 -1.77818 2.41448 0.37433 -0.97391 2.17226 1.08087 -2.05614 3.14117 0.00416 -3.13760 0.01877 -0.00044 -3.12726 3.13877 0.00270 0.00158 -3.13449 -0.00045 -3.14145 3.12614 -0.01486 0.00037 -3.14116 3.14137 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.009842 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.323302e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 18 19 19 20 20 21 22 22 23 9 10 13 16 34 16 17 9 11 13 12 17 33 21 23 12 24 11 14 15 16 25 13 26 27 28 29 30 31 32 18 19 35 36 20 21 22 37 38 23 39 40 1.8969 1.9507 1.2429 1.3921 0.9965 1.2507 1.2662 1.4868 1.4614 1.418 1.446 1.3917 1.0216 1.3655 1.3654 1.5788 1.0997 1.5959 1.5443 1.5376 1.5294 1.1072 1.5708 1.1037 1.1037 1.1025 1.1072 1.1039 1.1038 1.1059 1.5352 1.526 1.1052 1.1055 1.4188 1.4178 1.4113 1.0955 1.0984 1.4149 1.0946 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 9 16 9 9 11 12 12 17 21 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 27 27 28 10 10 10 30 30 31 3 3 4 5 5 7 17 17 17 19 19 35 18 18 20 19 19 22 8 8 19 20 20 23 8 8 22 1 3 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 34 11 13 13 17 33 33 23 6 12 24 12 24 24 11 14 15 14 15 15 10 16 25 16 25 25 9 13 26 13 26 26 6 12 12 27 28 29 28 29 29 30 31 32 31 32 32 4 11 11 7 18 18 19 35 36 35 36 36 20 21 21 22 37 37 19 38 38 23 39 39 22 40 40 88.4873 109.0533 119.6445 94.7412 129.9649 121.6054 118.9654 119.376 117.2067 103.6321 117.8361 111.2661 88.4308 116.183 116.8588 104.0844 108.3055 108.8993 112.5689 110.8599 111.7513 107.4197 115.6975 109.0561 110.5373 108.333 105.596 119.6932 117.5693 108.2967 85.4894 111.8269 112.5881 132.0788 136.6493 91.2453 112.118 109.5743 110.5525 108.2001 108.3183 107.9574 110.7333 111.4721 109.5638 108.4265 108.1151 108.4381 122.9637 113.4669 123.5574 122.0583 122.4184 115.5057 111.7416 106.3435 111.4458 109.7839 109.8562 107.5176 121.6358 120.7479 117.6158 119.0463 119.7404 121.2077 124.121 115.5238 120.3545 118.9672 120.9365 120.0963 123.0429 115.8914 121.0657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 10 10 10 9 9 9 34 34 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 33 33 33 12 12 33 33 23 23 21 21 1 1 1 6 6 6 24 24 24 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 25 25 7 7 9 9 26 26 5 5 5 7 7 7 17 17 35 35 36 36 18 18 21 21 18 18 20 20 19 19 37 37 20 20 39 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 9 9 9 10 10 10 16 16 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 21 21 23 23 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.81425 0.72410 0.69596 0.86960 0.93475 0.92461 0.12940 0.22263 0.20601 1.17456 0.81385 0.81214 0.18437 0.84682 0.81139 0.81227 0.09943 0.15460 0.14063 1.17452 0.81409 0.79300 0.22467 0.88912 0.73556 0.87407 0.05527 0.15182 0.03511 1.17415 0.81408 0.72016 0.75166 0.89947 0.91173 0.91651 0.15621 0.18290 0.19995 1.17432 0.81395 0.75945 0.32780 0.85684 0.89881 0.87191 -0.01483 -0.16194 -0.04198 1.17437 0.81402 0.76026 0.51047 0.84554 0.93466 0.85314 0.11013 0.16639 0.15698 1.17434 0.81403 0.76233 0.51755 0.85901 0.87972 0.88297 0.22598 0.16563 0.22441 1.17435 0.81411 0.75849 0.48236 0.86410 0.91025 0.86589 0.18876 -0.05247 0.18114 1.17438 0.81417 0.76928 0.48302 0.83352 0.94928 0.82403 0.16151 0.18057 0.15875 0.51459 0.15260 0.50998 0.19160 0.50925 0.17396 0.51476 0.24123 0.51025 0.24343 0.51272 0.24990 0.51156 0.25481 0.51222 0.25231 0.50889 0.23516 0.49481 0.18031 0.47717 0.13652 0.51010 0.23571 0.51697 0.26486 0.51846 0.22152 0.52307 0.22411 0.51803 0.24152 0.52179 0.22983 0.4991 0.4376 -0.0178 0.6640 -137.0027 -143.6944 -145.5240 -12.5500 3.4431 -1.3612 5.0710 -1.6207 -3.4503 -12.5500 3.4431 -1.3612 196.5692 6.9959 78.9401 12.7446 -32.6692 -73.9197 4.4858 34.6550 10.3728 -44.9927 -10666.9818 -1576.5438 -1481.2924 159.6099 -344.3803 -110.7478 23.8541 -174.9031 39.7932 -2043.9655 -1957.6448 -521.6894 -92.4319 -101.8022 -121.0397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2431999999998 AuxInfo=1/0/N:14,15,22,20,23,18,21,19,17,12,11,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14.3,16.2,19.1,20.1,22.1/rA:40SO1OO1O1NNN2CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s17;s18;s19;s8s19;s20;s8s22;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s3;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.538019 0.000000 4.717086 4.272026 0.000000 5.021011 4.925464 2.323086 0.000000 4.706269 4.971828 7.425546 8.593233 0.000000 2.671755 2.432651 2.754907 3.683352 4.934554 0.000000 4.201588 3.354788 5.408635 6.880528 2.326154 3.251493 0.000000 8.134863 8.521522 8.947798 10.988712 5.517503 7.848554 5.339882 0.000000 1.896881 3.377674 3.789625 4.869877 3.921427 1.486836 2.616351 6.836298 0.000000 1.950706 4.587517 3.415837 3.212680 6.339435 2.465617 5.250448 9.251129 2.684780 0.000000 2.804890 3.270877 2.443915 2.453146 6.193026 1.461446 4.692590 9.146139 2.548735 1.595923 0.000000 2.981221 2.617538 4.710995 5.808129 2.826455 2.138877 1.445982 6.553418 1.578823 3.992240 3.472831 0.000000 3.446387 1.242927 3.797663 4.685439 4.267614 1.417989 2.580804 7.719537 2.137734 3.698371 2.609347 1.570760 0.000000 2.842951 5.656059 3.278663 3.481415 7.053328 3.292122 5.840067 9.037562 3.291125 1.544282 2.612190 4.825065 4.683506 0.000000 2.848226 5.441492 4.504966 3.457179 7.377486 3.732693 6.532561 10.697621 4.055322 1.537573 2.580436 5.168950 4.761875 2.551229 0.000000 4.162531 4.053785 1.392098 1.250665 7.457574 2.532456 5.680567 9.751300 3.716729 2.568779 1.529411 4.670655 3.633320 2.876604 3.344144 0.000000 4.902559 4.484182 6.766057 8.189787 1.266210 4.516763 1.391749 4.829477 3.647004 6.275090 5.910011 2.477324 3.807384 6.867527 7.480432 6.999302 0.000000 6.317445 5.529714 7.636458 9.301184 2.458533 5.712133 2.476668 3.840378 4.917028 7.597904 7.155352 3.840351 4.991875 8.030822 8.886266 8.080928 1.535206 0.000000 6.687061 6.701283 8.130533 9.923875 3.188892 6.412832 3.408271 2.459042 5.397494 8.024270 7.806983 4.690176 5.977566 8.209637 9.372516 8.678440 2.534030 1.526044 0.000000 6.712732 7.494291 8.871225 10.523071 3.214201 6.990531 4.162565 2.844321 5.771258 8.262536 8.297740 5.203028 6.662047 8.432598 9.519625 9.296448 3.100427 2.571634 1.418840 0.000000 7.441687 7.331106 8.204263 10.202620 4.505588 6.919800 4.180422 1.365500 6.005212 8.561171 8.293074 5.497452 6.618170 8.535175 10.000786 8.953963 3.665869 2.559588 1.417838 2.426595 0.000000 7.478055 8.687397 9.579016 11.304812 4.528279 7.926865 5.339339 2.443980 6.640499 8.984398 9.166063 6.322711 7.777537 8.944646 10.259018 10.083569 4.423765 3.853881 2.439108 1.411292 2.761362 0.000000 8.131752 9.110486 9.585123 11.495660 5.498010 8.287214 5.802828 1.365425 7.099925 9.430721 9.532148 6.888528 8.216352 9.216291 10.801829 10.267022 5.104719 4.310468 2.785397 2.434693 2.331066 1.414868 0.000000 2.514069 4.182426 3.781421 5.226068 4.203223 2.205177 2.805610 6.114847 1.099662 3.154231 3.181080 2.295805 2.967073 3.234684 4.639195 4.032953 3.772446 4.815141 5.018646 5.401916 5.426034 6.097007 6.398972 0.000000 3.246796 3.066538 3.247658 2.622200 6.459986 2.101980 5.121665 9.928819 3.238133 2.210077 1.107197 3.808001 2.741933 3.498717 2.585115 2.115541 6.281827 7.592302 8.396010 8.879450 8.992482 9.845261 10.303760 4.066228 0.000000 2.957137 3.067391 5.604795 6.402253 2.387044 2.885925 2.076291 7.020691 2.237526 4.301482 3.989439 1.103675 2.239901 5.315471 5.246985 5.357505 2.546445 4.058066 4.952833 5.242866 5.972705 6.424495 7.191600 3.064178 4.112096 0.000000 3.053265 5.475377 2.924328 3.860973 6.634225 3.061117 5.251366 8.088550 2.910633 2.210535 2.827635 4.454058 4.434483 1.103706 3.521717 3.000219 6.298485 7.325773 7.418220 7.721945 7.621495 8.185901 8.341520 2.535312 3.881427 5.111833 0.000000 2.975586 6.524466 4.362417 4.456247 7.301635 4.155103 6.381905 9.222751 3.840572 2.177381 3.559210 5.389183 5.485642 1.102455 2.808823 3.956047 7.255521 8.434040 8.474691 8.520723 8.836605 8.919283 9.247434 3.710628 4.344457 5.742514 1.787084 0.000000 3.849592 6.120643 3.100427 2.912023 8.057771 3.889416 6.690437 9.876105 4.201327 2.193437 2.934276 5.677424 5.292674 1.107183 2.786208 2.648608 7.803287 8.928599 9.139319 9.438952 9.380283 9.937841 10.128607 4.151171 3.728975 6.222704 1.792251 1.787154 0.000000 3.083102 6.401289 5.327523 4.368584 7.741791 4.566097 7.121862 10.952504 4.596979 2.187362 3.550003 5.797530 5.624161 2.756730 1.103919 4.276773 7.953497 9.364971 9.717729 9.718018 10.360177 10.352615 10.933451 5.058275 3.661575 5.792018 3.795739 2.562989 3.047019 0.000000 2.978730 5.129514 5.067948 3.940062 7.148555 3.853239 6.477385 10.983574 4.226276 2.196551 2.833482 5.047394 4.593813 3.515955 1.103751 3.831267 7.355179 8.821342 9.443238 9.580331 10.193714 10.429110 11.075405 5.011403 2.432827 4.941835 4.378354 3.789232 3.829138 1.790859 0.000000 3.843121 5.795380 4.323814 2.794485 8.292395 4.188680 7.239339 11.410625 4.782782 2.173890 2.811969 5.901842 5.259143 2.842550 1.105862 3.069290 8.292140 9.652220 10.167494 10.407052 10.708911 11.139692 11.597792 5.304671 2.748861 6.091999 3.835877 3.244605 2.629495 1.789054 1.792567 0.000000 4.831314 3.407996 5.100850 6.810126 3.230183 3.397879 1.021644 5.126390 3.040327 5.589072 4.853314 2.136693 2.780948 6.030696 6.953007 5.595143 2.091815 2.601793 3.486951 4.504182 3.935569 5.590421 5.813204 3.024531 5.359820 2.982410 5.324107 6.674017 6.778454 7.606379 6.984828 7.545137 0.000000 5.646228 5.059673 0.996542 2.400374 8.387468 3.739023 6.317514 9.603211 4.777458 4.202099 3.303142 5.684448 4.715941 3.891028 5.133960 1.958771 7.681739 8.473611 8.938286 9.723224 8.906301 10.381875 10.296950 4.703240 3.994466 6.590125 3.580501 4.938294 3.456881 5.929539 5.750320 4.767334 5.927761 0.000000 7.018729 6.033228 8.568608 10.127322 2.644320 6.505884 3.266484 4.463722 5.746299 8.393109 7.934742 4.516159 5.636165 8.942001 9.597428 8.932466 2.129159 1.105233 2.166128 2.890278 3.261353 4.207192 4.809170 5.768425 8.261495 4.520164 8.298819 9.326594 9.857655 10.075898 9.429304 10.395486 3.495923 9.418405 0.000000 6.704305 5.279981 7.302498 9.085223 3.335497 5.651431 2.583348 3.997975 5.093601 7.748671 7.112484 4.017697 4.883733 8.142537 9.089089 7.872471 2.195471 1.105520 2.167267 3.471682 2.632512 4.606288 4.773020 4.959376 7.562019 4.452524 7.378526 8.664579 8.949017 9.662424 9.057630 9.756624 2.282887 8.068192 1.783050 0.000000 6.406164 7.343838 9.066490 10.528428 2.614046 6.932144 4.148917 3.939738 5.680188 8.102558 8.197513 5.011534 6.529969 8.431041 9.244939 9.332642 2.927546 2.784646 2.180682 1.095506 3.425603 2.189534 3.439097 5.491492 8.676302 4.822943 7.839800 8.476828 9.479010 9.414486 9.202929 10.191061 4.708402 9.971843 2.862907 3.846956 0.000000 7.736750 7.063510 7.885093 9.971000 4.983087 6.827432 4.202328 2.088891 6.122344 8.663297 8.212642 5.567775 6.471804 8.637166 10.136815 8.735954 3.944046 2.777024 2.188744 3.432472 1.098355 3.859086 3.306182 5.557600 8.905383 6.177825 7.685040 9.059959 9.397473 10.592452 10.338321 10.759832 3.707145 8.518894 3.510842 2.385836 4.349793 0.000000 7.794204 9.423761 10.291809 11.908859 5.017691 8.564758 6.116323 3.421920 7.198758 9.395249 9.731013 6.960285 8.471160 9.344794 10.584348 10.713666 5.150549 4.752721 3.440937 2.185900 3.855281 1.094583 2.180174 6.684375 10.393736 6.940228 8.657673 9.197749 10.368524 10.573688 10.746483 11.512364 6.479021 11.113406 4.999762 5.595128 2.541671 4.952496 0.000000 8.885881 10.107939 10.298131 12.227340 6.521345 9.150556 6.825678 2.090977 7.941197 10.144693 10.337200 7.858324 9.177628 9.803515 11.507049 11.017015 6.171550 5.405123 3.880736 3.438038 3.306624 2.191588 1.095892 7.168856 11.156213 8.172333 8.917411 9.758931 10.691380 11.570131 11.843621 12.291914 6.816219 10.967328 5.887382 5.835319 4.363282 4.173473 2.529269 0.000000 0.4446628 0.1030832 0.1012355 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= 259 260 260 260 260 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79139 LenC2= 12773 LenP2D= 39333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.78D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1443.10872421101 -1442.89554707619 0.213177134814 -1443.38666277005 -0.491115693853 -1443.37677879264 0.009883977405 -1443.52180087186 -0.145022079223 -1443.58218972425 -0.060388852385 -1443.58383824730 -0.001648523053 -1443.58423139579 -0.000393148488 -1443.58426572506 -0.000034329267 -1443.58426952518 -0.000003800119 -1443.58420062964 0.000068895537 -1443.58420319279 -0.000002563155 -1443.58420192750 0.000001265299 -1443.58420361619 -0.000001688692 -1443.58420369414 -0.000000077954 -1443.58420369608 -0.000000001941 -1443.58420369624 -0.000000000162 -1443.58420369630 -0.000000000057 -1443.58420369624 0.000000000065 -1443.58420370 19 1.439341191317e+03 -7.524541094176e+03 2.573160392155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 1.96361865e-01 1.72162830e-01 -7.01591871e-03 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010138337 -0.016948535 -0.033980878 -0.019958483 -0.030690263 0.045850911 0.021494769 0.005488198 0.013182407 -0.041847556 0.012631856 -0.000604380 -0.004469207 -0.000830617 -0.047731281 -0.020288538 0.019481242 -0.000158868 -0.004142617 0.000982964 -0.010344639 -0.001920021 0.009788948 0.006194988 0.007850165 0.012843793 -0.002115417 -0.015258146 0.012750162 -0.008358525 0.001423474 0.003198840 0.014426110 0.037089954 -0.015370037 0.012525909 0.022986969 0.000055969 -0.023611216 -0.001129960 0.006457792 0.004260478 -0.003941595 -0.003405060 -0.000726472 0.017776110 -0.011736774 -0.012200479 -0.009936352 -0.000079819 0.046415007 0.008852135 -0.005293686 0.008434804 -0.015253072 -0.031993266 0.001363614 0.013305446 -0.008800128 -0.018333210 -0.005434759 0.022327406 0.015289680 0.008287439 -0.004471763 -0.010983361 0.005900549 0.021617381 0.003883301 0.004496470 0.000495739 -0.006396670 -0.008061339 -0.003985792 -0.002695598 -0.001895392 -0.000026063 -0.006610985 0.006162652 0.000880957 0.002190746 0.001188051 -0.002783518 -0.003940095 -0.006219405 0.002915375 0.003763407 0.001779169 0.001514183 -0.004992792 0.000296502 -0.005944894 0.000298542 -0.002993434 0.004276079 0.004110478 -0.002714441 -0.000129643 0.003703304 -0.006366863 0.008109288 0.007770070 0.003208020 -0.003779582 -0.003469052 -0.002894871 0.000276839 0.005606023 -0.000997921 -0.006037148 -0.002366252 -0.006193978 -0.001697753 0.006244989 0.005144906 0.001328296 -0.004526871 0.004536835 0.006583038 -0.001367728 0.047731281 0.013566622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1443.61388644806 -1443.61389501826 -0.000008570204 -1443.61389493265 0.000000085615 -1443.61389507329 -0.000000140640 -1443.61389509382 -0.000000020537 -1443.61389509766 -0.000000003832 -1443.61389509794 -0.000000000284 -1443.61389509787 0.000000000068 -1443.61389509791 -0.000000000038 -1443.61389510 9 1.437719221827e+03 -7.429190530374e+03 2.526446987797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.096807 -18.835045 -18.790221 -18.773706 -18.755397 -14.060250 -14.055900 -14.006513 -10.062758 -10.026754 -10.024334 -9.989907 -9.989708 -9.984357 -9.977723 -9.944624 -9.942603 -9.940879 -9.934668 -9.927736 -9.924593 -9.911042 -9.909858 -7.697573 -5.720470 -5.717184 -5.706273 -1.042524 -0.985824 -0.970042 -0.961581 -0.924424 -0.871594 -0.869961 -0.788898 -0.759704 -0.740034 -0.717978 -0.685714 -0.675715 -0.648885 -0.647199 -0.597801 -0.584173 -0.579731 -0.571846 -0.559517 -0.545296 -0.525462 -0.490102 -0.475417 -0.463640 -0.462567 -0.446398 -0.443428 -0.440478 -0.431776 -0.429896 -0.426331 -0.410118 -0.401388 -0.396107 -0.390437 -0.384728 -0.380220 -0.377068 -0.362298 -0.360781 -0.360646 -0.357812 -0.353399 -0.352415 -0.345189 -0.338129 -0.329920 -0.327520 -0.323841 -0.303140 -0.297825 -0.264057 -0.263351 -0.256417 -0.247381 -0.236857 -0.230757 -0.224002 -0.213976 -0.207487 -0.082057 -0.070511 -0.063416 -0.061269 -0.043948 -0.036076 -0.004719 0.016191 0.037140 0.055483 0.060748 0.069521 0.080833 0.086421 0.092720 0.097478 0.098692 0.104083 0.108703 0.116724 0.122894 0.124016 0.126527 0.131002 0.135950 0.143002 0.144993 0.151253 0.155962 0.158097 0.164424 0.166393 0.173072 0.183508 0.188066 0.190516 0.200007 0.208787 0.215549 0.228191 0.229713 0.240564 0.250561 0.251816 0.256847 0.258971 0.264104 0.271535 0.277209 0.282777 0.286150 0.294756 0.302578 0.305974 0.312525 0.320278 0.325785 0.333155 0.333941 0.336819 0.345110 0.348023 0.357962 0.360309 0.365115 0.376125 0.383646 0.389648 0.390354 0.396417 0.397299 0.405582 0.412010 0.425022 0.433187 0.437973 0.441633 0.450444 0.455418 0.461582 0.481428 0.487214 0.495619 0.501250 0.510818 0.522339 0.532627 0.543014 0.547159 0.551933 0.579051 0.590791 0.593386 0.610281 0.616771 0.621766 0.628974 0.636803 0.645437 0.653734 0.674022 0.681540 0.695764 0.699113 0.709241 0.731339 0.740261 0.760054 0.779265 0.784320 0.787704 0.797958 0.806944 0.817359 0.832859 0.839417 0.850959 0.867076 0.871313 0.886186 0.907679 0.914562 0.918773 0.939706 0.952332 0.954785 0.969366 0.984468 0.995108 1.015711 1.036276 1.051977 1.060832 1.079913 1.092940 1.100828 1.107513 1.118746 1.127867 1.135220 1.140847 1.170841 1.197980 1.206928 1.245200 1.286748 1.302907 1.317841 1.332037 1.367057 1.464623 1.489052 1.541104 1.631248 1.644286 1.672831 1.712581 5.143521 5.152020 5.243122 7.439704 22.295914 22.362000 22.427492 22.452035 22.479655 22.502077 22.528137 22.573700 22.578963 22.616475 22.624895 22.627467 22.635706 22.646114 22.711962 31.463898 31.498396 31.505685 41.444483 41.511329 41.527160 41.534211 191.681873 121.096090 29.115800 29.116753 29.117043 29.117550 22.044144 22.045087 22.046696 15.956492 15.956019 15.957620 15.957751 15.957208 15.961367 15.956544 15.954806 15.955938 15.955456 15.954932 15.954750 15.955169 15.955789 15.955942 18.393058 17.454510 17.458783 17.473590 2.507122 2.418235 2.468468 2.851630 2.041278 1.844597 2.111737 1.505131 1.626530 1.731230 1.634499 1.779138 1.691298 1.703084 1.388660 1.773500 2.007994 1.528406 1.691645 1.493346 1.610055 1.525177 1.365183 1.076246 1.427402 1.440594 1.489308 1.631692 1.456993 1.710704 1.841479 1.668606 1.285344 1.290725 1.490253 1.433073 1.542061 1.418023 1.822282 1.604259 1.595430 1.332432 1.937159 1.283212 1.804140 1.470805 1.597449 1.442691 1.376587 1.600097 1.757920 2.390702 1.322941 2.295959 2.123615 1.381057 2.149483 2.241226 2.196365 1.913528 1.894939 2.292464 1.597474 2.101045 1.730851 1.977795 2.030160 2.168654 1.557779 1.368107 1.837713 1.563761 1.790482 1.437996 1.539202 1.342017 1.277072 1.537055 1.470429 1.297261 1.629908 1.535559 1.359850 1.470982 1.577442 1.373810 1.338202 1.684080 1.454502 1.262612 1.413513 1.392074 1.309925 1.551391 1.562069 1.568817 1.463857 1.487388 1.416440 1.398322 1.700486 1.912425 1.565854 1.514410 1.515366 1.479057 1.733130 1.426972 1.459401 1.586265 1.860275 1.787226 1.663037 2.110636 2.323970 1.572954 1.370102 1.815404 1.592403 1.787369 2.104676 1.796199 1.824083 1.852072 2.357599 2.231477 2.031449 2.236532 1.909292 1.941229 1.819881 2.239115 2.154934 2.231712 2.097063 2.134214 2.217497 2.040266 2.188795 2.698574 1.809882 2.236063 2.603952 2.100817 2.352189 2.074971 2.275898 2.489409 3.040204 2.433999 2.367934 2.152904 2.670459 2.918675 2.160326 2.621014 2.534266 2.127255 2.239808 2.275493 2.243776 2.392762 2.303886 2.545367 2.270346 2.254060 2.508376 2.425017 2.678970 2.768169 2.561030 2.708205 2.723809 2.909916 2.755636 2.708252 2.652106 2.812980 2.650140 2.749007 2.709005 2.799626 2.817493 2.792008 2.997432 3.015365 3.001655 2.951880 3.028958 3.044506 2.972308 2.800831 2.806397 2.859232 2.757550 2.790239 2.788712 2.933010 2.679058 2.648812 2.716106 2.798998 2.927934 2.758939 3.038006 3.073505 2.793313 2.891236 2.893796 3.036376 2.926228 3.601147 3.787605 3.922105 4.897390 5.079232 5.109753 5.223787 13.864194 13.879656 13.858167 29.731991 57.409527 57.410258 57.406547 57.402172 57.402656 57.406003 57.409032 57.400414 57.392335 57.400796 57.385050 57.376766 57.397084 57.388777 57.384502 80.073659 80.074240 80.070169 105.852859 105.844870 105.841514 105.845033 495.238379 1.437719221827D+03 PT9044.200S 2017-04-27T08:20:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.297827 -0.160888 -0.375663 -0.210091 -0.211745 -0.048859 -0.420973 0.013935 -0.499043 -0.221592 -0.099165 -0.142088 0.028407 -0.664732 -0.695499 0.149945 0.252761 -0.726820 0.515674 -0.325945 -0.505964 -0.186989 -0.348513 0.332805 0.298418 0.316795 0.244011 0.246323 0.237378 0.233628 0.235473 0.255953 0.324880 0.386317 0.254191 0.218171 0.260018 0.252821 0.240456 0.248381 0.00000 -14.06025 -14.05590 -14.00651 -10.06276 -10.02675 -10.02433 -9.98991 -9.98971 -9.98436 -9.97772 -9.94462 -9.94260 -9.94088 -9.93467 -9.92774 -9.92459 -9.91104 -9.90986 -7.69757 -5.72047 -5.71718 -5.70627 -1.04252 -0.98582 -0.97004 -0.96158 -0.92442 -0.87159 -0.86996 -0.78890 -0.75970 -0.74003 -0.71798 -0.68571 -0.67571 -0.64889 -0.64720 -0.59780 -0.58417 -0.57973 -0.57185 -0.55952 -0.54530 -0.52546 -0.49010 -0.47542 -0.46364 -0.46257 -0.44640 -0.44343 -0.44048 -0.43178 -0.42990 -0.42633 -0.41012 -0.40139 -0.39611 -0.39044 -0.38473 -0.38022 -0.37707 -0.36230 -0.36078 -0.36065 -0.35781 -0.35340 -0.35242 -0.34519 -0.33813 -0.32992 -0.32752 -0.32384 -0.30314 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0.90996 0.14017 0.22072 0.19119 1.17468 0.81383 0.81226 0.23855 0.85874 0.77533 0.78851 0.08949 0.15024 0.14148 1.17457 0.81408 0.79274 0.25798 0.87947 0.74728 0.84308 0.05110 0.13334 0.04488 1.17420 0.81413 0.71937 0.74797 0.88004 0.91916 0.90651 0.14514 0.19147 0.17896 1.17441 0.81401 0.75702 0.38404 0.80469 0.86229 0.91234 0.11632 -0.06785 -0.19735 1.17441 0.81405 0.75835 0.54424 0.79018 0.89826 0.91621 0.14910 0.14960 0.10839 1.17442 0.81409 0.76215 0.53739 0.79706 0.84742 0.94093 0.21438 0.18424 0.21639 1.17441 0.81414 0.75786 0.50649 0.80439 0.87482 0.93109 0.16919 -0.00324 0.14870 1.17444 0.81421 0.76924 0.49937 0.81018 0.91038 0.85744 0.20106 0.18292 0.11406 0.51243 0.17790 0.50545 0.20197 0.50014 0.18776 0.51076 0.24199 0.50821 0.24797 0.50873 0.26284 0.50848 0.26101 0.50843 0.25262 0.50489 0.24520 0.49288 0.18830 0.47129 0.14212 0.50419 0.23035 0.51171 0.27627 0.50982 0.20780 0.51720 0.23917 0.51326 0.25301 0.51604 0.23972 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 S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.227013 -0.171202 -0.392011 -0.217965 -0.264145 -0.110121 -0.366951 -0.001432 -0.449349 -0.170827 -0.078938 -0.161595 0.080760 -0.654281 -0.688134 0.156893 0.261476 -0.676946 0.440069 -0.302794 -0.488468 -0.177851 -0.333304 0.309676 0.292576 0.312096 0.247248 0.243828 0.228428 0.230507 0.238950 0.249907 0.318819 0.386595 0.265463 0.212029 0.282381 0.243631 0.233728 0.244240 0.00000 -2.33894923e-01 1.17318808e+00 -1.69063650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5945 2.9819 -0.4297 3.0708 -149.7954 -150.5968 -139.2739 -14.9490 1.6997 -1.4847 -3.2400 -4.0414 7.2814 -14.9490 1.6997 -1.4847 84.4128 54.9984 72.1554 -13.4269 -3.2660 -77.6179 11.2413 34.7337 10.3477 -62.9252 -12363.0867 -1654.6198 -1509.7089 -33.6972 -473.1315 -30.3785 97.5231 -268.5581 116.7753 -2156.2006 -1997.6344 -544.6400 -96.7343 -121.8910 -85.7368 0 -1443.6138951 4.175E-9 1.069E-5 -2.4088719,-3.0046928,5.4135647,-11.1142413,1.2636719,-1.1038682 C01 [X(C15H17N3O4S1)] -0.2338949 1.1731881 -0.1690636 @ -0.000001401 -0.000011171 0.000003836 0.000004232 0.000015336 0.000010249 -0.000000363 0.000012180 -0.000012247 -0.000018914 0.000013842 -0.000014033 0.000003630 -0.000011819 0.000016172 0.000004130 -0.000025826 -0.000016986 0.000010668 0.000006472 0.000002224 -0.000008755 -0.000003861 -0.000006128 -0.000011024 0.000013581 0.000004435 -0.000004044 -0.000025230 -0.000004773 0.000017393 0.000016560 0.000017488 -0.000016015 -0.000008925 0.000012831 -0.000004529 0.000028921 -0.000000698 -0.000010726 -0.000001812 -0.000007048 -0.000003739 -0.000008677 -0.000003700 0.000025091 -0.000009370 0.000001172 -0.000007070 0.000012828 0.000011344 0.000008347 -0.000005072 0.000011718 -0.000002187 0.000013259 -0.000001382 -0.000005887 -0.000012354 0.000017494 0.000006212 0.000028686 -0.000005188 0.000001411 -0.000002063 -0.000004418 0.000000163 -0.000000575 -0.000015185 0.000000552 -0.000002843 -0.000003901 -0.000000206 -0.000003827 0.000014775 0.000002418 -0.000000211 0.000016190 0.000005178 -0.000002488 -0.000014261 0.000002957 -0.000011956 -0.000013123 0.000002519 -0.000008306 -0.000017894 0.000001485 -0.000019778 -0.000002106 0.000001281 -0.000014839 0.000006263 0.000003410 -0.000010549 -0.000001969 -0.000000542 0.000009876 0.000007570 -0.000004084 0.000012080 -0.000014424 -0.000003946 0.000011932 0.000010419 0.000002181 0.000010749 0.000010416 0.000000717 -0.000004492 0.000005094 0.000000220 0.000013156 -0.000003767 0.000001063 -0.000011726 -0.000002990 -0.000001826 -0.000001688 -0.000013468 318.2431999999998 AuxInfo=1/0/N:14,15,22,20,23,18,21,19,17,12,11,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14.3,16.2,19.1,20.1,22.1/rA:40SO1OO1O1NNN2CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s17;s18;s19;s8s19;s20;s8s22;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s3;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000019741 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H17N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2431999999998 0 1 AuxInfo=1/0/N:14,15,22,20,23,18,21,19,17,12,11,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14.3,16.2,19.1,20.1,22.1/rA:40SO1OO1O1NNN2CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s17;s18;s19;s8s19;s20;s8s22;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s3;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27389.inp" -scrdir="/scratch/" chk=000019741-Freq.chk nprocshared=4 mem=3GB #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 000019741 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000064 0.084323 0.027237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.724728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2021.4104709463 272 632 272 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2431999999998 AuxInfo=1/0/N:14,15,22,20,23,18,21,19,17,12,11,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14.3,16.2,19.1,20.1,22.1/rA:40SO1OO1O1NNN2CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s17;s18;s19;s8s19;s20;s8s22;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s3;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.538019 0.000000 4.717087 4.272026 0.000000 5.021011 4.925464 2.323086 0.000000 4.706269 4.971828 7.425546 8.593233 0.000000 2.671755 2.432650 2.754908 3.683353 4.934553 0.000000 4.201589 3.354787 5.408635 6.880529 2.326154 3.251493 0.000000 8.134864 8.521522 8.947799 10.988713 5.517503 7.848554 5.339883 0.000000 1.896881 3.377674 3.789625 4.869877 3.921427 1.486836 2.616351 6.836298 0.000000 1.950706 4.587516 3.415836 3.212680 6.339434 2.465616 5.250447 9.251130 2.684780 0.000000 2.804890 3.270877 2.443915 2.453146 6.193026 1.461447 4.692590 9.146140 2.548735 1.595922 0.000000 2.981221 2.617537 4.710995 5.808129 2.826455 2.138876 1.445982 6.553418 1.578823 3.992239 3.472830 0.000000 3.446387 1.242927 3.797663 4.685440 4.267614 1.417989 2.580804 7.719537 2.137734 3.698370 2.609347 1.570759 0.000000 2.842951 5.656058 3.278662 3.481415 7.053328 3.292121 5.840066 9.037562 3.291124 1.544282 2.612190 4.825064 4.683505 0.000000 2.848226 5.441491 4.504965 3.457179 7.377486 3.732693 6.532561 10.697621 4.055322 1.537572 2.580435 5.168949 4.761874 2.551229 0.000000 4.162531 4.053784 1.392097 1.250665 7.457574 2.532456 5.680566 9.751300 3.716728 2.568779 1.529410 4.670654 3.633319 2.876603 3.344143 0.000000 4.902560 4.484181 6.766058 8.189787 1.266210 4.516763 1.391749 4.829477 3.647005 6.275090 5.910012 2.477325 3.807384 6.867527 7.480431 6.999302 0.000000 6.317445 5.529714 7.636458 9.301185 2.458532 5.712133 2.476668 3.840379 4.917028 7.597904 7.155352 3.840352 4.991875 8.030821 8.886266 8.080927 1.535206 0.000000 6.687061 6.701283 8.130533 9.923875 3.188893 6.412832 3.408271 2.459043 5.397494 8.024270 7.806983 4.690176 5.977566 8.209636 9.372516 8.678439 2.534030 1.526044 0.000000 6.712732 7.494291 8.871225 10.523071 3.214201 6.990532 4.162565 2.844321 5.771258 8.262536 8.297740 5.203028 6.662047 8.432598 9.519625 9.296448 3.100427 2.571634 1.418840 0.000000 7.441687 7.331105 8.204264 10.202620 4.505588 6.919800 4.180421 1.365500 6.005212 8.561170 8.293074 5.497452 6.618170 8.535174 10.000786 8.953962 3.665868 2.559588 1.417838 2.426596 0.000000 7.478054 8.687396 9.579016 11.304812 4.528279 7.926865 5.339339 2.443980 6.640499 8.984398 9.166063 6.322711 7.777537 8.944646 10.259017 10.083568 4.423765 3.853881 2.439108 1.411292 2.761362 0.000000 8.131752 9.110485 9.585124 11.495660 5.498010 8.287214 5.802828 1.365424 7.099925 9.430721 9.532148 6.888529 8.216352 9.216290 10.801828 10.267022 5.104719 4.310468 2.785397 2.434693 2.331066 1.414869 0.000000 2.514069 4.182426 3.781421 5.226069 4.203223 2.205178 2.805610 6.114847 1.099662 3.154231 3.181081 2.295805 2.967074 3.234684 4.639195 4.032953 3.772446 4.815141 5.018646 5.401916 5.426033 6.097006 6.398971 0.000000 3.246796 3.066538 3.247657 2.622201 6.459985 2.101979 5.121665 9.928819 3.238132 2.210076 1.107197 3.808000 2.741932 3.498717 2.585114 2.115541 6.281827 7.592302 8.396009 8.879450 8.992481 9.845261 10.303760 4.066228 0.000000 2.957137 3.067390 5.604795 6.402254 2.387044 2.885924 2.076291 7.020691 2.237527 4.301482 3.989439 1.103675 2.239900 5.315471 5.246985 5.357504 2.546445 4.058065 4.952833 5.242866 5.972705 6.424495 7.191599 3.064178 4.112095 0.000000 3.053265 5.475377 2.924328 3.860973 6.634225 3.061118 5.251366 8.088551 2.910633 2.210535 2.827635 4.454058 4.434483 1.103705 3.521717 3.000218 6.298485 7.325773 7.418221 7.721946 7.621495 8.185901 8.341521 2.535313 3.881427 5.111833 0.000000 2.975586 6.524465 4.362417 4.456247 7.301636 4.155103 6.381905 9.222751 3.840572 2.177382 3.559210 5.389183 5.485641 1.102456 2.808823 3.956046 7.255521 8.434040 8.474691 8.520723 8.836604 8.919283 9.247435 3.710628 4.344457 5.742515 1.787084 0.000000 3.849592 6.120643 3.100427 2.912023 8.057771 3.889416 6.690437 9.876104 4.201326 2.193437 2.934276 5.677423 5.292673 1.107183 2.786208 2.648607 7.803287 8.928599 9.139318 9.438952 9.380282 9.937841 10.128606 4.151171 3.728975 6.222704 1.792250 1.787154 0.000000 3.083102 6.401289 5.327523 4.368584 7.741791 4.566096 7.121862 10.952505 4.596979 2.187363 3.550003 5.797529 5.624161 2.756730 1.103919 4.276773 7.953497 9.364971 9.717729 9.718018 10.360176 10.352615 10.933451 5.058276 3.661575 5.792019 3.795739 2.562989 3.047019 0.000000 2.978730 5.129514 5.067947 3.940062 7.148555 3.853238 6.477385 10.983574 4.226276 2.196550 2.833482 5.047394 4.593813 3.515955 1.103750 3.831267 7.355180 8.821342 9.443238 9.580331 10.193714 10.429109 11.075406 5.011404 2.432826 4.941836 4.378354 3.789231 3.829138 1.790858 0.000000 3.843120 5.795379 4.323814 2.794485 8.292394 4.188679 7.239339 11.410625 4.782782 2.173890 2.811968 5.901841 5.259142 2.842550 1.105861 3.069291 8.292140 9.652219 10.167494 10.407052 10.708911 11.139691 11.597792 5.304671 2.748860 6.091999 3.835877 3.244605 2.629496 1.789053 1.792566 0.000000 4.831315 3.407996 5.100850 6.810126 3.230182 3.397879 1.021643 5.126390 3.040327 5.589072 4.853315 2.136693 2.780949 6.030695 6.953006 5.595143 2.091815 2.601792 3.486951 4.504182 3.935568 5.590420 5.813204 3.024531 5.359820 2.982410 5.324108 6.674018 6.778454 7.606380 6.984829 7.545137 0.000000 5.646228 5.059673 0.996542 2.400374 8.387467 3.739023 6.317514 9.603211 4.777457 4.202099 3.303142 5.684448 4.715941 3.891027 5.133959 1.958771 7.681739 8.473611 8.938285 9.723224 8.906300 10.381874 10.296950 4.703240 3.994466 6.590124 3.580501 4.938294 3.456881 5.929539 5.750320 4.767335 5.927761 0.000000 7.018730 6.033228 8.568609 10.127322 2.644320 6.505884 3.266484 4.463722 5.746300 8.393109 7.934742 4.516160 5.636166 8.942001 9.597428 8.932466 2.129159 1.105232 2.166128 2.890278 3.261353 4.207191 4.809169 5.768425 8.261495 4.520164 8.298819 9.326594 9.857655 10.075898 9.429304 10.395486 3.495923 9.418405 0.000000 6.704305 5.279981 7.302498 9.085223 3.335497 5.651432 2.583348 3.997975 5.093602 7.748670 7.112484 4.017697 4.883733 8.142536 9.089089 7.872471 2.195471 1.105520 2.167266 3.471682 2.632512 4.606288 4.773020 4.959376 7.562019 4.452523 7.378526 8.664579 8.949017 9.662424 9.057630 9.756624 2.282886 8.068191 1.783050 0.000000 6.406164 7.343837 9.066490 10.528428 2.614047 6.932144 4.148917 3.939737 5.680188 8.102558 8.197514 5.011534 6.529969 8.431041 9.244939 9.332642 2.927546 2.784645 2.180682 1.095506 3.425602 2.189533 3.439097 5.491492 8.676302 4.822943 7.839800 8.476829 9.479010 9.414487 9.202930 10.191061 4.708402 9.971843 2.862906 3.846956 0.000000 7.736751 7.063509 7.885094 9.971000 4.983087 6.827433 4.202328 2.088892 6.122344 8.663297 8.212642 5.567775 6.471805 8.637166 10.136815 8.735954 3.944047 2.777024 2.188744 3.432472 1.098356 3.859086 3.306182 5.557600 8.905383 6.177825 7.685041 9.059959 9.397473 10.592453 10.338321 10.759832 3.707145 8.518893 3.510842 2.385836 4.349793 0.000000 7.794204 9.423760 10.291809 11.908859 5.017691 8.564758 6.116322 3.421919 7.198758 9.395248 9.731013 6.960285 8.471160 9.344793 10.584347 10.713665 5.150549 4.752720 3.440936 2.185899 3.855281 1.094582 2.180174 6.684374 10.393735 6.940228 8.657672 9.197748 10.368523 10.573688 10.746482 11.512363 6.479020 11.113405 4.999761 5.595127 2.541670 4.952496 0.000000 8.885881 10.107939 10.298131 12.227340 6.521345 9.150555 6.825678 2.090976 7.941197 10.144692 10.337200 7.858323 9.177628 9.803515 11.507048 11.017015 6.171549 5.405123 3.880735 3.438038 3.306624 2.191588 1.095892 7.168855 11.156212 8.172333 8.917411 9.758931 10.691379 11.570131 11.843621 12.291914 6.816219 10.967327 5.887381 5.835319 4.363281 4.173473 2.529268 0.000000 C15H17N3O4S 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 0 318.2431999999998 AuxInfo=1/0/N:14,15,22,20,23,18,21,19,17,12,11,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14.3,16.2,19.1,20.1,22.1/rA:40SO1OO1O1NNN2CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s17;s18;s19;s8s19;s20;s8s22;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s3;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4446628 0.1030832 0.1012355 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= 15576 NPrTT= 79139 LenC2= 12773 LenP2D= 39333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.78D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1443.14429279217 -1442.73251111974 0.411781672428 -1443.37527227085 -0.642761151110 -1443.48130539939 -0.106033128545 -1443.60163942132 -0.120334021923 -1443.61113106605 -0.009491644732 -1443.61352150274 -0.002390436693 -1443.61392380970 -0.000402306964 -1443.61394112321 -0.000017313503 -1443.61394420047 -0.000003077258 -1443.61387867067 0.000065529791 -1443.61387953533 -0.000000864652 -1443.61387723703 0.000002298300 -1443.61388138898 -0.000004151952 -1443.61388153365 -0.000000144672 -1443.61388153544 -0.000000001789 -1443.61388153637 -0.000000000934 -1443.61388153654 -0.000000000165 -1443.61388153647 0.000000000067 -1443.61388154 19 1.437719395250e+03 -7.429190720712e+03 2.526446972979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652508 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= 700000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.15D+02 6.74D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.49D+02 5.04D+00. 120 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 8.57D-01 9.09D-02. 120 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 4.94D-04 2.22D-03. 97 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.18D-07 4.30D-05. 12 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 9.02D-12 3.69D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.52D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.02D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.718 11.882 190.257 2.447 6.786 186.314 376.311 40.990 362.696 10.916 24.278 389.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5139.600S 2017-04-27T08:42:28.000+02:00 -88.09681 -18.83505 -18.79022 -18.77370 -18.75539 -14.06025 -14.05590 -14.00651 -10.06276 -10.02675 -10.02432 -9.98991 -9.98970 -9.98436 -9.97772 -9.94462 -9.94261 -9.94087 -9.93466 -9.92773 -9.92459 -9.91105 -9.90987 -7.69757 -5.72047 -5.71718 -5.70627 -1.04253 -0.98582 -0.97003 -0.96158 -0.92443 -0.87159 -0.86996 -0.78890 -0.75970 -0.74004 -0.71798 -0.68572 -0.67572 -0.64888 -0.64720 -0.59780 -0.58418 -0.57973 -0.57184 -0.55951 -0.54529 -0.52547 -0.49010 -0.47541 -0.46364 -0.46257 -0.44640 -0.44343 -0.44048 -0.43178 -0.42989 -0.42633 -0.41012 -0.40139 -0.39611 -0.39044 -0.38473 -0.38022 -0.37707 -0.36230 -0.36078 -0.36065 -0.35781 -0.35340 -0.35242 -0.34519 -0.33813 -0.32992 -0.32752 -0.32384 -0.30314 -0.29783 -0.26406 -0.26335 -0.25641 -0.24738 -0.23686 -0.23076 -0.22400 -0.21398 -0.20748 -0.08205 -0.07052 -0.06341 -0.06126 -0.04395 -0.03608 -0.00471 0.01619 0.03715 0.05551 0.06076 0.06953 0.08083 0.08643 0.09274 0.09749 0.09870 0.10409 0.10871 0.11674 0.12289 0.12403 0.12653 0.13100 0.13595 0.14302 0.14500 0.15125 0.15597 0.15811 0.16442 0.16641 0.17307 0.18352 0.18806 0.19052 0.20001 0.20879 0.21559 0.22819 0.22973 0.24058 0.25055 0.25181 0.25687 0.25898 0.26411 0.27154 0.27721 0.28283 0.28619 0.29476 0.30259 0.30597 0.31253 0.32029 0.32580 0.33316 0.33394 0.33682 0.34512 0.34804 0.35797 0.36030 0.36512 0.37610 0.38363 0.38966 0.39038 0.39644 0.39729 0.40560 0.41201 0.42504 0.43315 0.43799 0.44163 0.45046 0.45544 0.46160 0.48143 0.48722 0.49561 0.50125 0.51081 0.52232 0.53265 0.54303 0.54714 0.55196 0.57907 0.59078 0.59338 0.61028 0.61675 0.62172 0.62897 0.63680 0.64546 0.65374 0.67402 0.68154 0.69578 0.69914 0.70925 0.73134 0.74026 0.76004 0.77925 0.78431 0.78773 0.79797 0.80693 0.81737 0.83285 0.83942 0.85094 0.86708 0.87134 0.88614 0.90768 0.91455 0.91878 0.93971 0.95234 0.95478 0.96936 0.98445 0.99508 1.01572 1.03627 1.05197 1.06080 1.07992 1.09293 1.10082 1.10750 1.11875 1.12786 1.13523 1.14086 1.17087 1.19798 1.20693 1.24521 1.28675 1.30291 1.31783 1.33203 1.36708 1.46464 1.48909 1.54111 1.63125 1.64428 1.67284 1.71256 5.14353 5.15202 5.24310 7.43970 22.29592 22.36200 22.42749 22.45204 22.47966 22.50208 22.52814 22.57370 22.57897 22.61648 22.62489 22.62747 22.63570 22.64612 22.71196 31.46390 31.49840 31.50568 41.44448 41.51133 41.52716 41.53422 191.68187 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 S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.226772 -0.171206 -0.392039 -0.217991 -0.264265 -0.110126 -0.367117 -0.001452 -0.449401 -0.170591 -0.078947 -0.161325 0.080653 -0.654272 -0.688180 0.157015 0.261894 -0.677113 0.440042 -0.302845 -0.488374 -0.177835 -0.333332 0.309677 0.292530 0.312029 0.247223 0.243823 0.228408 0.230521 0.238958 0.249926 0.318836 0.386601 0.265464 0.212025 0.282415 0.243627 0.233718 0.244253 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 S O O O O N N N C C C C C C C C C C C C C C C 0.226772 -0.171206 -0.005438 -0.217991 -0.264265 -0.110126 -0.048281 -0.001452 -0.139724 -0.170591 0.213583 0.150704 0.080653 0.065181 0.031226 0.157015 0.261894 -0.199625 0.440042 -0.020430 -0.244747 0.055884 -0.089079 0.00000 2.72711648e-01 -9.68920475e-01 6.68773845e-01 2.46717665e+02 1.18821857e+01 1.90256557e+02 2.44744238e+00 6.78630310e+00 1.86313870e+02 -12.3382 -4.3760 -1.5879 0.0012 0.0016 0.0024 8.9522 17.3834 26.2253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0698 17.3647 26.1638 39.6077 41.3602 51.3329 62.6326 98.8031 106.4811 128.3358 141.4071 177.0584 204.7438 222.7526 248.0170 251.8765 254.1291 286.7451 288.5110 295.1149 298.2466 340.1883 367.4280 391.9125 395.7001 409.4263 445.4582 458.6948 470.9548 519.2662 528.6645 546.5916 561.7247 583.5573 600.7638 625.2150 629.8794 686.6462 697.0203 717.4658 725.6052 739.8445 773.4858 795.4203 822.2643 830.1413 842.6570 884.9133 913.6559 928.3677 933.5786 938.4154 945.4656 954.6335 983.7379 992.8076 997.2899 1006.0763 1007.7398 1028.6651 1055.7593 1086.7741 1099.9555 1117.1812 1128.5483 1142.1845 1148.5799 1183.8864 1190.6769 1195.9847 1204.3196 1221.9976 1225.9797 1258.5181 1270.5487 1281.5727 1286.6844 1312.1785 1318.4469 1323.0013 1341.5127 1346.1056 1384.7885 1401.5357 1416.9961 1453.3043 1458.8007 1460.4289 1464.6316 1478.8976 1480.2542 1480.5873 1556.5801 1583.6708 1618.9358 1646.2949 1728.3847 2981.2250 2986.4130 3003.3570 3015.9198 3058.6031 3064.8522 3075.3287 3081.2853 3083.8569 3095.6237 3104.4038 3104.4484 3132.5018 3145.4289 3167.6498 3507.2472 3549.0925 5.6487 7.0801 5.4607 7.0249 6.7784 6.1091 7.2140 8.2217 6.4437 6.4471 6.4178 5.4851 3.5676 3.3942 1.7818 2.3358 2.3822 4.0772 5.5966 1.1631 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