Gaussian 09 GINC-KIMIK2073 CBGUSER 000273955 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.19889999999992 0 1 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27896.inp" -scrdir="/scratch/" chk=000273955.chk nprocshared=4 mem=3GB #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 000273955 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 32 16 16 14 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 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 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 2 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 (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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 10 5 6 7 17 18 8 19 20 9 21 22 9 23 24 25 26 11 27 28 12 13 14 29 15 30 16 31 16 32 33 1.4513 1.4468 1.7371 1.7687 1.4925 1.4925 1.5384 1.113 1.1134 1.5384 1.1134 1.1134 1.5338 1.1112 1.1052 1.5338 1.1054 1.1109 1.107 1.1067 1.4963 1.1137 1.1118 1.4048 1.4031 1.3959 1.0944 1.3982 1.0878 1.3994 1.0894 1.3976 1.089 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 1 1 1 11 11 27 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 10 4 10 10 5 6 6 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 119.9673 108.2678 108.7305 108.184 109.8834 99.9301 114.9463 114.9166 111.3858 112.9196 109.1988 107.4276 110.0509 110.1748 106.857 112.9468 107.4262 109.1752 110.1779 110.0378 106.8639 111.1868 109.5793 109.8183 110.2665 110.3256 105.5097 111.2225 109.7874 109.628 110.3099 110.2579 105.477 111.4032 109.825 109.7883 109.8182 109.7851 106.0811 111.2643 110.9633 110.7377 109.333 111.0695 103.1956 120.0922 120.1397 119.7579 119.9331 120.1662 119.8847 119.9346 120.3568 119.7064 120.3061 119.6936 119.9997 120.2811 119.7196 119.999 119.7859 120.0756 120.1376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 27 27 28 28 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 5 6 5 6 11 27 28 11 27 28 11 27 28 7 17 18 7 17 18 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 -1.0906 130.1733 -132.5505 -1.2866 112.5558 -116.1803 -65.4849 56.4884 170.4707 67.6334 -170.3932 -56.411 -178.7748 -56.8015 57.1808 78.1533 -44.6254 -160.1656 -54.7819 -177.5606 66.8992 -78.2404 160.0585 44.5231 54.7097 -66.9915 177.4731 53.9775 -68.1741 176.3673 176.2801 54.1285 -61.3301 -66.1405 171.7079 56.2492 -53.8371 -176.2098 68.3607 66.2997 -56.0731 -171.5026 -176.1186 61.5086 -53.9209 -52.3605 69.5369 -174.1909 69.3917 -168.7109 -52.4387 -174.4565 -52.5591 63.7132 52.2963 -69.6051 174.1285 174.3665 52.4651 -63.8013 -69.5359 168.5627 52.2963 62.3146 -118.8479 -60.5998 118.2377 -173.8293 5.0082 178.6055 -2.8497 -0.2365 178.3083 -178.5959 1.9394 0.2455 -179.2192 -0.0447 179.6801 -178.5937 1.1311 0.0266 -179.7774 179.4948 -0.3093 0.3168 179.9633 -179.4071 0.2393 -0.3077 -179.9539 179.4959 -0.1504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8181 LenP2D= 26358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.86D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00376 0.00451 0.00559 0.00617 0.00797 0.01553 0.02007 0.02056 0.02082 0.02087 0.02102 0.02111 0.02114 0.02116 0.02127 0.02132 0.02897 0.03945 0.03963 0.04363 0.04509 0.04861 0.04886 0.05348 0.05483 0.05623 0.05921 0.06605 0.06787 0.07926 0.08017 0.08071 0.08183 0.08961 0.09350 0.09499 0.09807 0.10152 0.10783 0.11417 0.12011 0.12658 0.12887 0.15318 0.15630 0.15990 0.16000 0.16002 0.16008 0.16018 0.17958 0.18892 0.21138 0.21937 0.21998 0.22039 0.23675 0.24408 0.25023 0.27523 0.27952 0.28096 0.28305 0.28671 0.32214 0.32245 0.32264 0.32280 0.32415 0.32441 0.32457 0.32525 0.32616 0.32937 0.32971 0.33099 0.33121 0.33618 0.34312 0.34528 0.34895 0.34976 0.35063 0.35708 0.41637 0.41729 0.45379 0.45844 0.46007 0.47382 0.52292 0.93745 RFO step: Lambda=-5.07022696D-08. 1 2 3 0.00243087 0.00000263 0.00000000 0.00000155 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.09012 3.09281 3.67509 3.78661 2.83186 2.83192 2.92177 2.08599 2.09792 2.92161 2.09800 2.08620 2.92084 2.09153 2.09219 2.92117 2.09214 2.09107 2.09883 2.08976 2.80697 2.07742 2.07787 2.68620 2.68635 2.66502 2.07091 2.66507 2.07092 2.67430 2.06979 2.67436 2.06982 2.07062 2.10900 1.90624 1.88743 1.92174 1.88154 1.71641 1.91581 1.91790 1.99088 2.01270 1.88492 1.82297 1.92852 1.92578 1.88229 2.01256 1.82347 1.88775 1.92555 1.92739 1.88045 1.93899 1.89864 1.89823 1.92352 1.93316 1.86957 1.93709 1.89871 1.89672 1.93326 1.92499 1.87143 1.92446 1.91238 1.92426 1.91212 1.92483 1.86484 1.92520 1.75264 1.75139 2.02286 2.02177 1.94887 2.09948 2.10167 2.08189 2.09994 2.08583 2.09736 2.09955 2.08607 2.09749 2.09532 2.09312 2.09473 2.09565 2.09291 2.09461 2.09388 2.09469 2.09459 0.12846 2.33140 -2.22576 -0.02282 2.09382 -1.98643 -1.13353 1.00962 3.00846 1.17385 -2.96618 -0.96734 -3.11385 -0.97070 1.02814 1.38815 -0.77823 -2.77860 -0.77274 -2.93911 1.34370 -1.38413 2.78264 0.78289 0.77563 -1.34079 2.94265 0.87891 -1.24145 3.01102 3.02224 0.90189 -1.12883 -1.18090 2.98193 0.95121 -0.88377 -3.01510 1.23595 1.17642 -0.95492 -2.98705 -3.02987 1.12198 -0.91015 -0.96901 1.13692 -3.09855 1.13673 -3.04053 -0.99282 -3.08071 -0.97478 1.07293 0.97090 -1.13519 3.10010 3.08198 0.97590 -1.07199 -1.13216 3.04494 0.99705 1.57295 -1.55016 -0.40287 2.75720 -2.73666 0.42342 -3.14004 -0.00964 -0.01672 3.11368 3.13912 0.01055 0.01582 -3.11274 0.00617 -3.14141 -3.12416 0.01145 -0.00438 -3.14032 3.12410 -0.01184 0.00545 3.14095 -3.13015 0.00536 -0.00634 3.14134 3.12959 -0.00591 0.00004 -0.00008 -0.00011 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00014 -0.00023 -0.00045 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00010 -0.00001 0.00001 -0.00004 0.00000 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00030 -0.00051 0.00031 0.00030 0.00021 0.00006 0.00013 -0.00005 -0.00005 -0.00007 -0.00005 0.00007 0.00005 0.00005 -0.00003 -0.00007 0.00001 0.00005 0.00006 -0.00002 0.00006 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00003 -0.00014 0.00037 0.00002 -0.00015 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00203 0.00210 0.00200 0.00207 0.00146 0.00153 -0.00006 -0.00011 -0.00010 -0.00019 -0.00024 -0.00023 0.00033 0.00028 0.00029 -0.00003 -0.00004 -0.00004 -0.00021 -0.00021 -0.00021 0.00013 0.00014 0.00020 0.00027 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-0.00001 0.00266 0.00277 0.00263 0.00275 0.00215 0.00227 -0.00063 -0.00070 -0.00063 -0.00069 -0.00076 -0.00069 -0.00010 -0.00017 -0.00010 -0.00005 0.00005 -0.00003 -0.00031 -0.00021 -0.00029 0.00010 0.00016 0.00017 0.00030 0.00036 0.00037 0.00015 0.00012 0.00012 0.00002 0.00000 -0.00001 0.00016 0.00014 0.00013 -0.00006 0.00000 -0.00007 -0.00014 -0.00007 -0.00015 -0.00020 -0.00013 -0.00020 0.00006 0.00006 0.00008 0.00012 0.00012 0.00014 0.00008 0.00009 0.00011 -0.00013 -0.00010 -0.00016 -0.00020 -0.00018 -0.00024 -0.00009 -0.00007 -0.00012 0.00177 0.00179 0.00185 0.00187 0.00218 0.00220 -0.00005 -0.00002 -0.00008 -0.00005 -0.00004 0.00006 -0.00002 0.00009 0.00011 0.00005 0.00009 0.00003 0.00007 0.00008 -0.00003 -0.00002 -0.00006 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00005 -0.00005 3.09011 3.09265 3.67452 3.78603 2.83185 2.83197 2.92173 2.08597 2.09791 2.92161 2.09799 2.08620 2.92088 2.09154 2.09219 2.92122 2.09214 2.09104 2.09882 2.08976 2.80707 2.07740 2.07788 2.68615 2.68638 2.66506 2.07091 2.66505 2.07093 2.67429 2.06980 2.67438 2.06983 2.07063 2.10906 1.90579 1.88701 1.92213 1.88177 1.71662 1.91588 1.91809 1.99083 2.01261 1.88487 1.82298 1.92853 1.92583 1.88238 2.01252 1.82344 1.88786 1.92553 1.92740 1.88041 1.93903 1.89868 1.89821 1.92350 1.93313 1.86956 1.93707 1.89866 1.89668 1.93324 1.92501 1.87152 1.92448 1.91235 1.92423 1.91213 1.92482 1.86489 1.92522 1.75258 1.75180 2.02281 2.02157 1.94884 2.09949 2.10163 2.08192 2.09993 2.08584 2.09736 2.09953 2.08608 2.09750 2.09532 2.09311 2.09475 2.09565 2.09290 2.09462 2.09389 2.09470 2.09458 0.13112 2.33417 -2.22313 -0.02008 2.09597 -1.98416 -1.13416 1.00891 3.00782 1.17317 -2.96694 -0.96803 -3.11395 -0.97087 1.02804 1.38810 -0.77817 -2.77863 -0.77305 -2.93932 1.34341 -1.38404 2.78279 0.78307 0.77592 -1.34043 2.94303 0.87905 -1.24132 3.01114 3.02226 0.90188 -1.12883 -1.18074 2.98207 0.95135 -0.88383 -3.01510 1.23588 1.17628 -0.95499 -2.98720 -3.03006 1.12185 -0.91035 -0.96895 1.13698 -3.09847 1.13685 -3.04041 -0.99267 -3.08062 -0.97469 1.07304 0.97077 -1.13529 3.09994 3.08178 0.97572 -1.07223 -1.13224 3.04488 0.99693 1.57471 -1.54837 -0.40103 2.75908 -2.73448 0.42562 -3.14009 -0.00966 -0.01680 3.11363 3.13907 0.01061 0.01581 -3.11265 0.00628 -3.14136 -3.12407 0.01148 -0.00431 -3.14024 3.12407 -0.01186 0.00539 3.14089 -3.13015 0.00536 -0.00638 3.14130 3.12955 -0.00596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000011 0.009066 0.002431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.134142e-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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 10 5 6 7 17 18 8 19 20 9 21 22 9 23 24 25 26 11 27 28 12 13 14 29 15 30 16 31 16 32 33 1.6352 1.6366 1.9448 2.0038 1.4986 1.4986 1.5461 1.1039 1.1102 1.5461 1.1102 1.104 1.5456 1.1068 1.1071 1.5458 1.1071 1.1065 1.1107 1.1059 1.4854 1.0993 1.0996 1.4215 1.4216 1.4103 1.0959 1.4103 1.0959 1.4152 1.0953 1.4152 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 1 1 1 11 11 27 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 10 4 10 10 5 6 6 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 120.8365 109.2196 108.1418 110.1077 107.8043 98.3432 109.7679 109.8877 114.0692 115.3193 107.9977 104.4485 110.4963 110.3389 107.8474 115.311 104.4769 108.16 110.3256 110.4315 107.7421 111.0959 108.7841 108.7607 110.2095 110.7617 107.1183 110.987 108.7878 108.6739 110.7675 110.2938 107.2248 110.2635 109.5715 110.2521 109.5564 110.2847 106.8476 110.306 100.4187 100.3472 115.9011 115.839 111.6619 120.2911 120.417 119.2836 120.3178 119.5092 120.1698 120.2953 119.5229 120.1776 120.053 119.9272 120.0189 120.0721 119.9148 120.0124 119.9708 120.0171 120.0112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 27 27 28 28 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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-0.9581 178.4006 179.8581 0.6046 0.9065 -178.347 0.3535 -179.9896 -179.0009 0.6559 -0.2508 -179.9272 178.9978 -0.6785 0.3122 179.9634 -179.3443 0.3069 -0.3635 179.9852 179.3125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.19889999999992 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451333 0.000000 1.446754 2.509404 0.000000 1.737080 2.589271 2.584394 0.000000 2.726141 2.821723 3.765307 1.492477 0.000000 2.725735 3.754402 2.817612 1.492527 2.465698 0.000000 3.398297 3.187587 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5.713995 6.273409 5.386676 6.236079 6.807684 0.000000 2.452688 3.776664 2.997403 2.981697 4.279836 3.614365 5.429470 4.915846 5.829297 1.099562 2.199798 3.451060 2.734187 4.633198 4.127542 4.903655 4.307832 4.742461 4.103285 3.127889 5.423271 6.350080 5.584880 4.876680 6.227285 6.769708 1.819320 0.000000 3.708046 3.298611 4.835849 4.971380 5.354315 6.260388 6.359511 7.143390 7.481476 2.730388 2.180861 1.095881 3.445074 2.177895 3.924186 3.441845 4.579694 6.028901 6.908903 6.214620 5.981039 6.919923 8.129608 6.843137 8.070470 8.252689 2.509982 3.769578 0.000000 3.685530 4.783411 3.263265 5.007215 6.299939 5.329793 7.114898 6.261767 7.415547 2.733310 2.181084 3.445150 1.095886 3.924623 2.178004 3.442118 6.277152 6.982672 6.049732 4.533908 6.783708 8.118134 6.802934 5.829232 8.037171 8.151696 3.776798 2.520329 4.348532 0.000000 5.643231 5.174030 6.287946 7.234799 7.704317 8.372238 8.526122 9.136547 9.603733 4.694251 3.447901 2.174799 3.924133 1.095285 3.443408 2.180203 6.949061 8.468929 9.129495 8.143368 7.952492 9.108917 10.075392 8.630944 10.314783 10.259322 4.824714 5.585133 2.507480 5.019845 0.000000 5.627731 6.225758 5.176072 7.258980 8.388548 7.700672 9.102697 8.464349 9.551683 4.695709 3.447727 3.923707 2.174701 3.443371 1.095301 2.180174 8.167602 9.171981 8.497501 6.945664 8.571596 10.048677 9.038224 7.850477 10.288096 10.177361 5.589343 4.830647 5.019416 2.507440 4.348441 0.000000 6.391438 6.384381 6.425725 8.147442 8.959154 8.955767 9.694451 9.688232 10.485716 5.417661 3.932282 3.439936 3.440110 2.180548 2.180512 1.095726 8.438730 9.781130 9.779609 8.436499 9.064925 10.469218 10.459192 9.053824 11.262253 11.094626 5.980347 5.980951 4.346783 4.346909 2.511285 2.511119 0.000000 1.3240843 0.2294016 0.2158852 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= 195 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8107 LenP2D= 25812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.15D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1068.96312078389 -1068.95539391018 0.007726873711 -1069.36211276252 -0.406718852333 -1069.34813323345 0.013979529062 -1069.51063075541 -0.162497521956 -1069.53893349014 -0.028302734727 -1069.54160823898 -0.002674748840 -1069.54225067947 -0.000642440490 -1069.54229180724 -0.000041127772 -1069.54229587575 -0.000004068512 -1069.54223790172 0.000057974025 -1069.54223792403 -0.000000022307 -1069.54223830378 -0.000000379752 -1069.54223852042 -0.000000216641 -1069.54223853930 -0.000000018871 -1069.54223854061 -0.000000001312 -1069.54223854075 -0.000000000142 -1069.54223854076 -0.000000000009 -1069.54223854075 0.000000000012 -1069.54223854 19 1.066746325429e+03 -5.105150354370e+03 1.671285561880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85295611e-01 6.87658251e-05 1.22851169e+00 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 16 8 8 7 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 -0.017116634 -0.003812634 0.130708410 0.009852500 0.163225974 -0.083551995 0.000695408 -0.156824893 -0.102893654 -0.043495677 -0.000080366 0.029180873 0.005021059 0.011372930 0.005067385 0.003916442 -0.012873848 0.002870217 0.000792263 0.006430492 -0.006728036 -0.000017414 -0.005276505 -0.007401813 -0.007988096 0.000624860 -0.003665534 0.046806540 -0.003986565 0.055347525 -0.000858187 -0.002312485 0.001034339 -0.004514541 0.010250777 -0.001460094 -0.001469201 -0.003689166 0.001664007 0.003036675 0.007864272 -0.005661856 0.006938992 -0.008866734 0.001710531 0.008424716 0.000737586 -0.004509701 -0.002825113 -0.004673409 -0.000606553 0.002652845 -0.002718676 -0.002319722 0.002919657 0.002861476 -0.001861858 -0.002456721 0.005248194 0.000097256 0.000326004 -0.001790600 0.003298178 -0.000947207 0.001174968 0.002300275 -0.000976015 -0.001340412 0.002054956 0.000634793 0.001201817 0.003307225 -0.000460732 -0.000146971 0.002638266 -0.000364876 0.000013297 0.000083821 -0.009339808 0.000375378 -0.010527203 -0.005734119 0.001406304 -0.010281989 -0.000012762 0.000069173 0.000967975 -0.002455814 -0.004294791 0.003074445 0.001214267 0.003348090 -0.002229395 0.002968352 -0.003511115 0.000501294 0.004832408 -0.000006419 -0.002207574 0.163225974 0.031139408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.62147143664 -1069.62152676078 -0.000055324139 -1069.62151302016 0.000013740615 -1069.62152709594 -0.000014075780 -1069.62152773352 -0.000000637575 -1069.62152779078 -0.000000057260 -1069.62152779746 -0.000000006683 -1069.62152779801 -0.000000000546 -1069.62152779806 -0.000000000050 -1069.62152779807 -0.000000000014 -1069.62152780 10 1.065119955758e+03 -4.998450151703e+03 1.619499645319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -88.272235 -18.757909 -18.757396 -14.033940 -9.952719 -9.932316 -9.932168 -9.931208 -9.917604 -9.917591 -9.917480 -9.915383 -9.915352 -9.895045 -9.892892 -9.892470 -7.863981 -5.884294 -5.882307 -5.880420 -0.955786 -0.867540 -0.839524 -0.791627 -0.728586 -0.712484 -0.689234 -0.684801 -0.658319 -0.603953 -0.569865 -0.558499 -0.557253 -0.535630 -0.502120 -0.472074 -0.454507 -0.436923 -0.424510 -0.420294 -0.414139 -0.402842 -0.396274 -0.390260 -0.384622 -0.383342 -0.374449 -0.363867 -0.355102 -0.343920 -0.331546 -0.317644 -0.309907 -0.309380 -0.308842 -0.288403 -0.281626 -0.255286 -0.248234 -0.239491 -0.231063 -0.229316 -0.217483 -0.198839 -0.100556 -0.056263 -0.046350 -0.030267 0.002826 0.020820 0.071924 0.089936 0.092893 0.100125 0.101956 0.102747 0.116494 0.122536 0.125362 0.132270 0.132703 0.146214 0.147540 0.152026 0.152921 0.165168 0.169662 0.174187 0.177079 0.199471 0.203094 0.211083 0.211934 0.214325 0.218686 0.227288 0.239157 0.251366 0.257227 0.273652 0.281675 0.282241 0.293146 0.300733 0.303070 0.303803 0.326839 0.328679 0.331261 0.345309 0.348359 0.350949 0.356705 0.361318 0.370916 0.378036 0.390361 0.391127 0.396014 0.396487 0.409101 0.421917 0.432150 0.447166 0.451789 0.472108 0.472949 0.473422 0.491651 0.504998 0.519063 0.565004 0.567663 0.587889 0.603000 0.615616 0.639869 0.654791 0.656482 0.674707 0.693182 0.709067 0.742972 0.761287 0.772862 0.796807 0.808906 0.820165 0.843005 0.857586 0.876233 0.882113 0.892477 0.905637 0.921553 0.926854 0.958976 0.990485 0.998463 1.009380 1.023565 1.025869 1.063788 1.099906 1.103505 1.114191 1.128485 1.132169 1.162852 1.170272 1.186813 1.190077 1.219796 1.222884 1.307368 1.311827 1.345955 1.394201 1.413575 1.466468 1.478351 1.592883 5.107617 5.160532 5.186161 7.310254 22.293714 22.453414 22.512082 22.541732 22.568277 22.597373 22.601086 22.653077 22.655297 22.667078 22.670974 22.763806 31.474486 41.433213 41.448945 191.534605 121.097998 29.119108 29.119151 22.048915 15.954486 15.958224 15.955555 15.958214 15.955597 15.955430 15.955163 15.955754 15.956073 15.958578 15.957742 15.957740 18.405994 17.467586 17.474121 17.476775 2.570308 2.853247 1.811981 1.497107 1.600815 1.489224 1.450886 1.610874 1.914936 2.056809 1.435487 1.763410 1.430114 1.568336 1.415811 1.076351 1.310619 1.257338 1.565894 1.335344 1.299779 1.527862 1.112450 1.721142 1.237479 1.270213 1.351496 1.830013 1.404452 1.181558 1.066414 1.437704 1.206274 1.329864 1.343703 1.161761 1.354841 1.835379 1.704612 1.608016 1.853053 2.304343 1.818077 1.896399 2.681645 2.336731 1.392243 2.719537 2.321580 2.766654 1.316519 1.517454 1.207955 1.342314 1.210952 1.083797 1.247633 1.262180 1.151152 1.029823 1.219282 1.373296 1.301819 1.283184 1.236480 1.555322 1.360872 1.379832 1.366461 1.484879 1.138629 1.468793 1.291474 0.900765 1.143108 1.192403 1.395883 1.343910 1.184491 1.254963 1.310657 1.363816 1.454244 1.506524 1.295807 1.353060 1.417483 1.572594 1.935284 1.573313 2.033412 1.836719 1.904181 1.763989 1.820768 1.604647 1.897697 1.873143 1.952400 1.857477 1.764018 2.398999 2.126319 2.225518 2.213226 2.030245 1.953132 1.632051 2.439714 2.118075 2.344530 2.292602 2.459455 2.015054 2.185322 3.429806 1.952882 2.374883 2.013910 2.385803 2.375174 2.874367 2.342511 2.505429 2.527867 2.614591 2.590265 2.643747 2.749920 2.673484 2.834594 3.009561 2.766887 2.936352 2.874017 3.103692 3.009074 3.089454 2.958005 3.101528 3.045038 3.011565 2.897448 2.767015 2.644073 2.718490 2.681328 2.579631 2.831347 2.711088 2.850560 2.858664 2.761526 2.780142 3.119070 2.812737 3.032078 3.414116 3.694826 3.868639 2.966285 4.614262 13.872801 13.877071 13.795438 29.691382 57.408309 57.414904 57.410859 57.406156 57.412235 57.400917 57.398561 57.385865 57.391403 57.369599 57.392651 57.380517 80.071058 105.855462 105.853399 495.264364 1.065119955758D+03 PT3209.900S 2018-03-12T19:25:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O N 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 1.184429 -0.566007 -0.556163 -0.358508 -0.411740 -0.415595 -0.386123 -0.386238 -0.389855 -0.760428 0.463802 -0.316008 -0.423071 -0.229008 -0.217418 -0.239120 0.242981 0.219977 0.219910 0.247530 0.248114 0.202114 0.202566 0.246556 0.187729 0.220509 0.277350 0.275611 0.278077 0.236812 0.233588 0.232438 0.235191 0.00000 -9.93232 -9.93217 -9.93121 -9.91760 -9.91759 -9.91748 -9.91538 -9.91535 -9.89505 -9.89289 -9.89247 -7.86398 -5.88429 -5.88231 -5.88042 -0.95579 -0.86754 -0.83952 -0.79163 -0.72859 -0.71248 -0.68923 -0.68480 -0.65832 -0.60395 -0.56986 -0.55850 -0.55725 -0.53563 -0.50212 -0.47207 -0.45451 -0.43692 -0.42451 -0.42029 -0.41414 -0.40284 -0.39627 -0.39026 -0.38462 -0.38334 -0.37445 -0.36387 -0.35510 -0.34392 -0.33155 -0.31764 -0.30991 -0.30938 -0.30884 -0.28840 -0.28163 -0.25529 -0.24823 -0.23949 -0.23106 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-0.02258 0.12183 0.09246 0.14154 -3.50306 -0.16155 -1.39977 0.06655 0.29630 -0.01600 -1.01693 -1.09590 -0.01119 -0.02210 -0.12868 0.31572 -0.00037 0.05032 0.42782 -0.17003 0.03094 0.29496 -0.10535 -0.01050 -0.70438 0.03783 -0.71305 0.47106 -0.40926 -0.13940 -0.06095 0.21028 0.92258 -0.71585 -1.34586 -0.63021 0.41547 0.00218 -0.00921 -1.30486 -0.51424 1.14746 1.06941 0.39630 3.17875 0.63365 0.26714 0.28417 0.25784 0.00745 -0.00496 -2.22615 0.46695 -0.02996 0.00337 0.05395 0.06015 -0.09445 0.00809 -0.11191 -0.00086 0.00167 -0.05224 0.02780 0.06191 -0.00637 0.00457 0.00077 -0.03737 0.00011 -0.00055 -0.01381 0.01237 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74113 1.22723 0.97921 1.00464 1.15603 0.59139 1.79770 1.79511 1.79610 0.21073 0.20834 0.20995 0.68916 0.68628 0.67932 0.57291 0.23279 0.45701 1.13286 0.85892 0.97855 1.01966 1.21444 0.92156 1.12252 0.50135 0.34586 0.44710 1.13286 0.85892 0.97825 1.01938 1.21635 0.89463 1.14738 0.50164 0.33230 0.46027 1.15990 0.83032 0.86745 0.82832 0.91931 0.91732 1.01822 0.24826 0.05990 0.40186 1.17434 0.81423 0.73352 0.63421 0.88545 0.82490 0.91592 0.16209 0.11952 0.18484 1.17434 0.81422 0.73379 0.63307 0.88434 0.82470 0.91638 0.16219 0.12507 0.17727 1.17428 0.81429 0.72381 0.61555 0.88529 0.89009 0.88880 0.10911 0.12937 0.14985 1.17428 0.81429 0.72359 0.61714 0.88562 0.88817 0.89091 0.10803 0.12683 0.15221 1.17430 0.81429 0.72303 0.62079 0.88220 0.85383 0.91936 0.13864 0.05151 0.20265 1.17442 0.81394 0.73013 0.82894 0.82234 0.97366 0.82025 0.09890 0.32558 0.16047 1.17436 0.81406 0.75420 0.36968 0.85486 0.92493 0.81943 -0.09066 -0.24743 0.11149 1.17442 0.81404 0.75683 0.55216 0.88742 0.93052 0.78372 0.08411 0.15597 0.20801 1.17442 0.81404 0.75673 0.55259 0.88843 0.92924 0.78421 0.08970 0.14852 0.20915 1.17442 0.81416 0.75688 0.51830 0.88437 0.93347 0.78732 0.06606 0.08729 0.19632 1.17442 0.81416 0.75690 0.51828 0.88327 0.93476 0.78704 0.05935 0.09563 0.19459 1.17444 0.81416 0.75835 0.53417 0.90010 0.91131 0.78356 0.16481 -0.03301 0.21921 0.51035 0.22886 0.50909 0.26078 0.50915 0.26127 0.51135 0.23506 0.50978 0.24811 0.51294 0.28475 0.51300 0.28532 0.50924 0.24467 0.51311 0.30357 0.51488 0.26386 0.50602 0.21803 0.50629 0.22022 0.51445 0.24450 0.51428 0.24310 0.51536 0.25345 0.51535 0.25343 0.51538 0.25200 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 S O O N 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 0.964967 -0.542823 -0.541973 -0.250861 -0.449023 -0.445379 -0.380429 -0.381053 -0.380595 -0.748617 0.515077 -0.347195 -0.347022 -0.218574 -0.218401 -0.227101 0.260790 0.230130 0.229583 0.253598 0.242104 0.202319 0.201684 0.246091 0.183314 0.221256 0.275946 0.273490 0.241049 0.242620 0.231192 0.231218 0.232617 0.00000 -7.18069237e-02 3.34539634e-02 1.32699549e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1825 0.0850 3.3729 3.3789 -82.1965 -101.0115 -107.0587 -0.5007 -6.1527 -0.1040 14.5591 -4.2560 -10.3031 -0.5007 -6.1527 -0.1040 58.1926 -3.0298 -48.6367 30.8786 -0.3655 -39.7608 8.6508 -2.7787 -4.3747 0.8851 -5341.8485 -775.9769 -486.3393 27.0626 -49.8923 26.9523 5.8925 152.0331 4.1287 -995.7390 -1041.2645 -215.8360 2.4706 28.7481 12.9711 0 -1069.6215278 7.677E-9 2.238E-5 10.8243118,-3.1642059,-7.6601059,-0.3722271,-4.5743842,-0.0773433 C01 [X(C12H17N1O2S1)] -0.0718069 0.033454 1.3269955 @ -0.000056610 -0.000110323 0.000065619 -0.000001964 0.000038486 -0.000014100 -0.000000553 0.000066329 0.000041141 0.000082083 -0.000005991 -0.000090350 -0.000005528 0.000003183 0.000012615 0.000004343 0.000008956 0.000018004 0.000005463 0.000002182 -0.000013783 0.000008042 -0.000019139 -0.000007354 -0.000013778 -0.000002280 0.000006156 -0.000031377 0.000002727 -0.000022717 0.000007632 0.000028152 0.000004512 -0.000011532 -0.000008794 0.000012445 0.000006449 -0.000013769 -0.000009029 0.000014491 -0.000006596 -0.000008257 -0.000010888 -0.000003719 0.000009570 -0.000003025 0.000015958 -0.000001032 -0.000003805 -0.000002267 -0.000011445 -0.000004069 0.000003219 -0.000006661 -0.000001835 0.000002494 0.000002030 -0.000001128 -0.000001990 0.000005458 -0.000000397 -0.000009487 -0.000003702 -0.000002358 -0.000007411 -0.000002703 0.000001050 -0.000000324 0.000013154 0.000001279 -0.000002121 0.000008810 0.000003731 -0.000001535 -0.000000406 0.000004780 -0.000006355 -0.000001400 0.000005420 0.000010721 -0.000015772 0.000009913 0.000008867 0.000012322 -0.000003898 0.000003616 -0.000009198 -0.000000266 0.000003880 0.000005653 -0.000004180 0.000003230 -0.000006278 0.000001991 0.000001411 0.000005952 0.000000527 -0.000001310 0.000000747 222.19889999999992 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000273955 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20833.inp" -scrdir="/scratch/" chk=000273955-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 000273955 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 32 16 16 14 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 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 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 2 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 (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| 0.000165 0.000048 0.076710 0.029936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.137453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1244.2090260023 202 464 202 64 64 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 33 33 33 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 0 222.19889999999992 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635220 0.000000 1.636646 2.845387 0.000000 1.944773 2.924007 2.940956 0.000000 2.828276 2.998881 4.009617 1.498556 0.000000 2.830324 4.040698 3.020101 1.498585 2.514600 0.000000 3.508857 3.415371 4.283492 2.572540 1.546134 2.960623 0.000000 3.508272 4.363790 3.363324 2.572376 2.961720 1.546051 2.536444 0.000000 4.154751 4.521288 4.447619 2.991291 2.549478 2.547888 1.545641 1.545815 0.000000 2.003790 2.954590 2.949458 2.988011 4.029028 3.963509 5.163396 5.110176 5.830422 0.000000 2.878780 3.419554 3.436420 4.341699 5.288391 5.250018 6.269544 6.234545 7.000495 1.485386 0.000000 3.666750 3.573160 4.465078 5.157717 5.794081 6.275645 6.749478 7.168223 7.716367 2.521303 1.421478 0.000000 3.654067 4.420319 3.571202 5.177258 6.307873 5.770571 7.162381 6.687162 7.680530 2.522957 1.421556 2.453205 0.000000 4.858152 4.655883 5.384154 6.490322 7.128112 7.532561 7.978396 8.342081 8.938064 3.815665 2.456287 1.410268 2.828869 0.000000 4.848066 5.332513 4.669695 6.505527 7.550918 7.117309 8.329750 7.932413 8.906645 3.816617 2.456101 2.828433 1.410294 2.450824 0.000000 5.353729 5.435420 5.473462 7.072725 7.910622 7.900797 8.696368 8.684412 9.478777 4.321935 2.836557 2.447562 2.447845 1.415176 1.415208 0.000000 2.819905 2.502725 4.270693 2.118112 1.103860 3.434406 2.191858 3.933354 3.507776 3.801126 4.918333 5.171489 6.094392 6.487741 7.243822 7.415839 0.000000 3.755644 4.038529 4.912703 2.075655 1.110169 2.839385 2.194585 3.422881 2.865958 4.634118 5.999284 6.523995 7.040135 7.902198 8.332752 8.713640 1.789458 0.000000 3.758130 4.922618 4.077828 2.076095 2.838350 1.110214 3.418661 2.194375 2.861656 4.574636 5.964681 6.990203 6.525460 8.299179 7.911853 8.705853 3.823805 2.714805 0.000000 2.827761 4.309113 2.574461 2.120319 3.436237 1.103967 3.934850 2.191039 3.506621 3.687191 4.852584 6.042467 5.130335 7.215576 6.471398 7.402049 4.208547 3.824883 1.788381 0.000000 3.177389 2.788350 3.830184 2.912672 2.171996 3.379617 1.106789 2.825413 2.189960 5.021586 5.918202 6.314184 6.756627 7.434509 7.812771 8.118679 2.462319 3.093870 4.098696 4.159626 0.000000 4.463222 4.099566 5.347532 3.495300 2.171949 3.959622 1.107138 3.505664 2.197264 6.014183 7.106147 7.438971 8.093567 8.662029 9.229248 9.487506 2.545405 2.480013 4.239108 4.983029 1.781039 0.000000 4.462482 5.430746 4.061226 3.495620 3.961651 2.172209 3.505682 1.107110 2.197470 5.935836 7.053152 8.084705 7.361276 9.232452 8.606175 9.468591 4.982635 4.245261 2.481493 2.542193 3.845988 4.362020 0.000000 3.171936 3.936359 2.693777 2.908210 3.376432 2.170307 2.824386 1.106545 2.191009 4.959078 5.874436 6.777012 6.219497 7.838198 7.361322 8.100939 4.152174 4.098611 3.092768 2.462267 2.663317 3.845906 1.782042 0.000000 4.872120 5.324882 5.274669 3.350989 2.833437 2.830452 2.184642 2.184601 1.110651 6.327997 7.617404 8.359495 8.341471 9.646122 9.630090 10.224671 3.858870 2.701927 2.695412 3.854705 3.102716 2.507461 2.507862 3.103399 0.000000 4.920408 5.117400 5.019895 4.015104 3.510346 3.509488 2.189804 2.190374 1.105855 6.729138 7.798097 8.471149 8.416002 9.622516 9.573435 10.129733 4.351727 3.871385 3.867733 4.351514 2.513450 2.551243 2.551617 2.516811 1.780000 0.000000 2.453649 3.024733 3.771122 2.948880 3.693143 4.185207 5.009589 5.384429 5.852850 1.099321 2.200330 2.729002 3.455322 4.123649 4.635915 4.903148 3.284313 4.154070 4.632460 4.158453 4.997667 5.713995 6.273410 5.386677 6.236079 6.807684 0.000000 2.452689 3.776664 2.997403 2.981696 4.279836 3.614365 5.429470 4.915846 5.829297 1.099562 2.199799 3.451061 2.734187 4.633198 4.127543 4.903656 4.307831 4.742460 4.103285 3.127888 5.423271 6.350080 5.584880 4.876680 6.227285 6.769708 1.819321 0.000000 3.708046 3.298611 4.835848 4.971380 5.354316 6.260388 6.359511 7.143390 7.481476 2.730388 2.180861 1.095880 3.445074 2.177894 3.924187 3.441845 4.579694 6.028901 6.908903 6.214620 5.981038 6.919923 8.129608 6.843138 8.070470 8.252688 2.509982 3.769579 0.000000 3.685530 4.783412 3.263265 5.007215 6.299939 5.329794 7.114899 6.261767 7.415547 2.733310 2.181084 3.445151 1.095885 3.924622 2.178004 3.442117 6.277152 6.982672 6.049733 4.533908 6.783708 8.118134 6.802934 5.829232 8.037171 8.151697 3.776798 2.520330 4.348532 0.000000 5.643231 5.174031 6.287946 7.234799 7.704318 8.372238 8.526122 9.136547 9.603733 4.694251 3.447900 2.174799 3.924133 1.095285 3.443408 2.180202 6.949060 8.468929 9.129495 8.143368 7.952492 9.108917 10.075392 8.630944 10.314783 10.259322 4.824713 5.585133 2.507480 5.019844 0.000000 5.627731 6.225759 5.176072 7.258980 8.388549 7.700673 9.102698 8.464349 9.551683 4.695709 3.447727 3.923708 2.174702 3.443371 1.095301 2.180174 8.167602 9.171981 8.497501 6.945664 8.571596 10.048677 9.038224 7.850477 10.288096 10.177361 5.589343 4.830648 5.019416 2.507439 4.348441 0.000000 6.391438 6.384382 6.425726 8.147443 8.959155 8.955768 9.694452 9.688232 10.485716 5.417661 3.932282 3.439936 3.440110 2.180548 2.180512 1.095726 8.438730 9.781130 9.779609 8.436498 9.064925 10.469218 10.459192 9.053824 11.262253 11.094626 5.980347 5.980952 4.346783 4.346908 2.511284 2.511119 0.000000 C12H17NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:16,9,14,15,7,8,12,13,5,6,10,11,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;s1;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3240843 0.2294016 0.2158852 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= 9045 NPrTT= 44937 LenC2= 8107 LenP2D= 25812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.15D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1068.99458537360 -1068.59175758450 0.402827789103 -1068.76419621438 -0.172438629879 -1068.83100350707 -0.066807292689 -1069.59650466153 -0.765501154459 -1069.60226654882 -0.005761887287 -1069.61433826624 -0.012071717420 -1069.62050653345 -0.006168267219 -1069.62128708698 -0.000780553522 -1069.62138767064 -0.000100583661 -1069.62139783279 -0.000010162150 -1069.62150075148 -0.000102918688 -1069.62150109296 -0.000000341483 -1069.62150118539 -0.000000092429 -1069.62150127356 -0.000000088175 -1069.62150134773 -0.000000074168 -1069.62150135502 -0.000000007292 -1069.62150135530 -0.000000000274 -1069.62150135550 -0.000000000201 -1069.62150135545 0.000000000052 -1069.62150135548 -0.000000000038 -1069.62150136 21 1.065120024961e+03 -4.998450054666e+03 1.619499502348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389160. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 5.41D+02 1.55D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 2.65D+02 3.91D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 6.11D-01 2.17D-01. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 1.22D-04 1.20D-03. 62 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 1.91D-08 1.23D-05. 7 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 9.44D-13 1.23D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 3.63D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.252 0.105 158.240 -19.905 0.761 116.036 416.397 0.658 373.737 -72.367 3.719 255.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1896.200S 2018-03-12T19:33:44.000+01:00 -88.27223 -18.75792 -18.75740 -14.03393 -9.95272 -9.93232 -9.93218 -9.93120 -9.91761 -9.91760 -9.91748 -9.91539 -9.91536 -9.89504 -9.89289 -9.89247 -7.86398 -5.88429 -5.88231 -5.88042 -0.95579 -0.86754 -0.83952 -0.79163 -0.72859 -0.71248 -0.68923 -0.68480 -0.65832 -0.60395 -0.56986 -0.55850 -0.55726 -0.53563 -0.50212 -0.47208 -0.45450 -0.43692 -0.42451 -0.42029 -0.41414 -0.40284 -0.39627 -0.39026 -0.38462 -0.38334 -0.37445 -0.36387 -0.35510 -0.34392 -0.33155 -0.31765 -0.30991 -0.30938 -0.30884 -0.28841 -0.28163 -0.25529 -0.24824 -0.23949 -0.23107 -0.22932 -0.21749 -0.19884 -0.10056 -0.05626 -0.04635 -0.03026 0.00283 0.02082 0.07193 0.08994 0.09288 0.10013 0.10196 0.10275 0.11649 0.12254 0.12536 0.13227 0.13270 0.14621 0.14754 0.15202 0.15292 0.16517 0.16966 0.17419 0.17707 0.19947 0.20309 0.21108 0.21193 0.21432 0.21867 0.22728 0.23915 0.25134 0.25722 0.27362 0.28167 0.28222 0.29312 0.30073 0.30307 0.30379 0.32685 0.32869 0.33126 0.34531 0.34834 0.35094 0.35671 0.36132 0.37092 0.37805 0.39035 0.39111 0.39599 0.39645 0.40910 0.42192 0.43216 0.44716 0.45180 0.47210 0.47295 0.47342 0.49165 0.50500 0.51905 0.56500 0.56766 0.58789 0.60300 0.61561 0.63988 0.65479 0.65653 0.67471 0.69312 0.70907 0.74296 0.76130 0.77288 0.79681 0.80890 0.82017 0.84302 0.85758 0.87625 0.88212 0.89247 0.90563 0.92154 0.92687 0.95897 0.99047 0.99846 1.00938 1.02358 1.02587 1.06378 1.09989 1.10350 1.11419 1.12849 1.13217 1.16285 1.17027 1.18680 1.19008 1.21979 1.22288 1.30735 1.31183 1.34595 1.39420 1.41357 1.46647 1.47835 1.59288 5.10761 5.16052 5.18616 7.31025 22.29371 22.45342 22.51208 22.54173 22.56828 22.59737 22.60109 22.65307 22.65529 22.66708 22.67097 22.76380 31.47449 41.43321 41.44894 191.53461 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 S O O N 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 0.965096 -0.542852 -0.542012 -0.250937 -0.448873 -0.445447 -0.380517 -0.380844 -0.380664 -0.748603 0.514992 -0.347173 -0.347016 -0.218593 -0.218392 -0.227105 0.260773 0.230091 0.229610 0.253587 0.242101 0.202345 0.201651 0.246025 0.183324 0.221268 0.275939 0.273483 0.241064 0.242642 0.231207 0.231208 0.232620 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 S O O N C C C C C C C C C C C C 0.965096 -0.542852 -0.542012 -0.250937 0.041992 0.037750 0.063929 0.066831 0.023928 -0.199181 0.514992 -0.106109 -0.104374 0.012613 0.012817 0.005516 0.00000 -1.44495800e-01 -2.11848775e-02 1.32125134e+00 2.57252301e+02 1.04547913e-01 1.58240148e+02 -1.99054930e+01 7.60727875e-01 1.16036174e+02 -17.0435 -0.0021 -0.0015 -0.0006 3.3430 8.3903 9.5552 27.2151 44.4186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.0542 26.5870 43.8402 47.1751 96.3577 117.4151 150.7374 186.8885 197.4698 220.6902 226.1782 285.1210 331.9845 339.2361 346.3253 385.8918 396.0495 401.6698 433.1248 457.4534 486.6540 527.6246 576.3253 602.3450 616.1936 693.7722 770.2381 772.5685 780.1602 802.5292 813.8639 843.9827 847.2727 851.3980 863.7342 874.3771 926.7972 927.7584 939.6064 978.0503 989.4617 999.7063 1005.7503 1026.9935 1035.4820 1056.9284 1078.2700 1102.0232 1120.2014 1129.2358 1145.2294 1176.0536 1189.4362 1190.6836 1199.6789 1233.7189 1243.7710 1271.8892 1288.7399 1325.0531 1330.4220 1335.0311 1338.0672 1351.8465 1367.9111 1388.7197 1420.9506 1429.5610 1432.1440 1443.2481 1460.7981 1467.8587 1472.4514 1485.1256 1590.2105 1611.9012 2964.5057 2968.9081 2973.9296 2990.6732 2991.3184 3038.1923 3050.4491 3056.5614 3063.5246 3066.8630 3069.1406 3128.8143 3134.5201 3144.1623 3155.5926 3158.0022 3169.3263 4.6232 4.1533 4.5951 4.9642 4.1231 6.0496 3.1485 5.6309 9.1206 3.4820 4.0350 2.8474 4.5742 2.2344 2.2501 2.1012 5.4750 2.7656 4.8423 3.1817 3.2485 4.1364 4.2011 2.4857 6.2984 1.6981 2.0862 4.2036 1.5247 11.2243 4.1907 1.8557 1.2608 2.0075 2.3197 2.7774 1.3824 1.4462 3.3680 1.3979 5.6746 1.3582 2.4179 2.1917 2.0631 1.9500 1.4994 1.9999 1.1383 2.1812 1.4298 1.0536 1.5142 1.1271 1.1392 2.9323 1.2821 1.1645 1.1996 1.2223 1.2754 1.4285 1.3628 1.4571 1.2901 8.9347 1.1660 1.0804 1.0774 2.2257 1.0826 1.0829 1.0910 2.3425 5.9733 6.0066 1.0650 1.0657 1.0667 1.0624 1.0603 1.0958 1.1003 1.0989 1.0976 1.1000 1.0578 1.0850 1.0882 1.0927 1.0979 1.1101 1.1018 0.0000 0.0017 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