Gaussian 09 GINC-KIMIK2028 CBGUSER 000230091 EM64L-G09RevD.01 4-Jan-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 240.19429999999988 0 1 AuxInfo=1/0/N:11,17,9,8,15,16,12,13,7,14,10,6,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1,15.1,16.1/rA:33SO1O1O1NN2CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s5;s7;s8;s1;s9;s10;s10;;s12s14;s13s14;s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28849.inp" -scrdir="/scratch/" chk=000230091.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230091 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 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 1 1 1 4 5 5 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 5 10 6 6 7 8 18 19 9 20 21 11 22 23 12 13 24 25 26 15 27 16 28 15 16 17 29 30 31 32 33 1.4379 1.4498 1.782 1.713 1.1996 1.3429 1.4986 1.5361 1.1141 1.1173 1.5347 1.1077 1.108 1.5265 1.1081 1.1088 1.4016 1.4015 1.0964 1.0961 1.0962 1.3931 1.0972 1.3935 1.0992 1.407 1.4065 1.4908 1.0885 1.0892 1.0984 1.1011 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 6 4 5 5 5 8 8 18 7 7 7 9 9 20 8 8 8 11 11 22 1 1 12 9 9 9 24 24 25 10 10 15 10 10 16 15 15 16 12 12 14 13 13 14 14 14 14 31 31 32 1 1 1 1 1 1 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 5 10 5 10 10 6 7 7 5 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 13 13 24 25 26 25 26 26 15 27 27 16 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 119.7221 106.7578 111.6397 103.3193 109.7281 104.1266 126.136 118.2832 115.5781 116.8981 110.907 109.4657 108.3819 110.4699 110.4765 107.0369 110.6471 110.1817 110.1218 109.7587 110.0536 105.975 111.4842 110.0358 109.8786 109.6405 109.6378 106.0157 119.6586 120.5983 119.7229 111.091 111.7228 111.6789 107.3516 107.3033 107.4566 120.3206 119.9154 119.7623 120.2198 119.9786 119.7996 119.5198 120.6558 119.8243 120.0588 119.8791 120.0617 120.1569 119.8042 120.0388 113.2058 111.4492 111.2241 106.9316 106.8982 106.7752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 5 5 1 7 1 1 1 6 6 6 5 5 5 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 13 13 1 1 12 12 10 10 27 27 10 10 28 28 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 10 10 10 10 10 10 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 7 6 7 6 7 12 13 12 13 12 13 4 4 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 31 32 33 31 32 33 58.5002 -120.8706 -174.3872 6.242 -59.7236 120.9056 145.4229 -32.937 10.2762 -168.0837 -99.7608 81.8793 2.1797 -178.4346 -95.2278 142.6264 26.2088 85.3355 -36.8103 -153.2278 -179.2102 59.2294 -57.3187 -57.6517 -179.2121 64.2398 60.5918 -60.9686 -177.5167 179.5524 57.6808 -58.6875 -58.6382 179.4902 63.1219 57.6208 -64.2508 179.3809 -179.834 -59.9832 60.4059 -57.7341 62.1168 -177.4941 58.2666 178.1174 -61.4935 -178.813 0.7104 -0.4386 179.0848 178.687 -1.8241 0.3281 179.817 0.2701 -179.9902 -179.2541 0.4857 -0.0504 179.8588 -179.5402 0.369 0.0092 -179.73 179.8704 0.1312 -0.1189 179.9721 -179.9813 0.1097 2.5837 123.1732 -117.7987 -177.5555 -56.966 62.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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= 9591 NPrTT= 47990 LenC2= 8578 LenP2D= 27264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.01D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00288 0.00297 0.00325 0.00416 0.00621 0.00679 0.00906 0.01557 0.01878 0.02018 0.02074 0.02081 0.02110 0.02117 0.02130 0.02189 0.03559 0.03663 0.04101 0.04308 0.04802 0.04846 0.05052 0.05137 0.05533 0.05545 0.07183 0.07305 0.08077 0.08290 0.09546 0.10051 0.11041 0.12025 0.12163 0.12658 0.13241 0.15915 0.15966 0.15998 0.16000 0.16001 0.16003 0.16006 0.16008 0.16021 0.16091 0.18822 0.20877 0.21564 0.21957 0.22009 0.22499 0.23069 0.23437 0.24735 0.25040 0.25101 0.26935 0.28019 0.28865 0.29095 0.29963 0.30041 0.31945 0.32322 0.32730 0.32806 0.32829 0.32895 0.33365 0.33531 0.33570 0.33802 0.33863 0.33939 0.34019 0.34110 0.34119 0.34888 0.34973 0.35424 0.41230 0.41863 0.44906 0.45360 0.45759 0.48542 0.51335 0.67686 0.99001 1.04281 RFO step: Lambda=-1.67089878D-07. 1 2 3 0.00159830 0.00000117 0.00000000 0.00000065 0.00000008 0.00000008 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 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 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 3.08243 3.10412 4.23652 3.57658 2.41437 2.45413 2.79272 2.91906 2.09116 2.09537 2.92039 2.09245 2.09271 2.91734 2.09562 2.09453 2.65095 2.65339 2.08800 2.09002 2.08993 2.67221 2.06867 2.66545 2.06901 2.68102 2.68823 2.86759 2.07067 2.07125 2.08403 2.08948 2.09016 2.09460 1.97569 1.91338 1.74143 1.86400 1.85500 2.14847 1.98731 2.14699 2.17191 1.97746 1.90341 1.82080 1.93821 1.92901 1.88974 1.94035 1.90816 1.90481 1.91641 1.92117 1.87158 1.95940 1.91043 1.90951 1.91059 1.91291 1.85826 2.05494 2.06700 2.16111 1.94007 1.93895 1.93886 1.88174 1.88134 1.88029 2.05019 2.10189 2.13100 2.04973 2.11305 2.12035 2.07277 2.11138 2.09904 2.11561 2.07996 2.08760 2.11691 2.07919 2.08708 1.94971 1.94113 1.93772 1.88315 1.88097 1.86778 1.06559 -2.04535 -2.97032 0.20192 -1.03568 2.13656 2.30468 -0.82021 0.00989 -3.11500 -1.83740 1.32089 0.02460 3.13277 -2.10819 2.00673 -0.00922 1.06402 -1.10424 -3.12020 3.10709 0.98842 -1.05369 -1.02689 3.13762 1.09551 1.07080 -1.04787 -3.08998 3.12918 1.00377 -1.02628 -1.04016 3.11761 1.08756 1.01635 -1.10906 -3.13910 -3.13879 -1.04333 1.04950 -1.01347 1.08199 -3.10837 1.01861 3.11407 -1.07629 -3.11425 0.01167 0.00966 3.13558 3.11190 -0.04040 -0.01190 3.11899 -0.00168 3.13611 -3.12732 0.01047 0.00623 -3.13988 -3.12461 0.01246 -0.00338 -3.14115 3.13646 -0.00131 0.00102 -3.13603 -3.13883 0.00731 0.04666 2.15194 -2.05350 -3.09672 -0.99144 1.08631 0.00008 0.00015 -0.00008 -0.00008 -0.00008 0.00005 0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00006 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00004 -0.00007 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00007 -0.00017 0.00017 -0.00008 -0.00005 0.00007 0.00011 -0.00014 -0.00015 0.00004 -0.00001 0.00002 0.00006 0.00001 0.00001 0.00011 0.00009 0.00005 0.00007 0.00007 -0.00001 0.00001 0.00000 0.00002 0.00007 0.00009 0.00009 0.00005 0.00004 0.00004 0.00003 0.00004 -0.00022 -0.00001 -0.00005 0.00045 -0.00029 0.00018 0.00005 -0.00027 0.00021 0.00018 -0.00002 -0.00045 0.00012 0.00001 -0.00001 0.00037 0.00002 -0.00009 -0.00002 -0.00004 -0.00001 0.00013 0.00005 -0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00015 -0.00015 0.00002 -0.00003 -0.00005 0.00002 0.00004 0.00001 0.00005 -0.00013 0.00008 0.00008 -0.00004 -0.00004 -0.00014 0.00006 0.00008 0.00009 -0.00005 -0.00004 0.00006 -0.00005 -0.00001 -0.00009 0.00001 0.00001 0.00007 0.00003 -0.00002 -0.00037 -0.00011 -0.00034 -0.00007 -0.00043 -0.00017 -0.00185 -0.00161 -0.00132 -0.00108 -0.00178 -0.00154 0.00013 -0.00017 0.00042 0.00076 0.00048 0.00068 0.00102 0.00074 0.00024 0.00033 0.00023 -0.00036 -0.00027 -0.00037 0.00011 0.00020 0.00010 0.00029 0.00025 0.00030 0.00017 0.00013 0.00017 0.00031 0.00026 0.00031 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00002 0.00004 -0.00001 0.00012 0.00033 -0.00014 0.00007 -0.00012 -0.00005 0.00014 0.00021 0.00005 0.00008 -0.00017 -0.00013 -0.00005 -0.00009 -0.00012 -0.00016 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00039 0.00042 0.00041 0.00038 0.00041 0.00039 0.00008 0.00014 -0.00065 -0.00013 -0.00004 0.00009 0.00013 -0.00005 0.00003 0.00000 0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00008 -0.00013 0.00001 0.00003 0.00005 0.00016 0.00030 -0.00018 -0.00012 -0.00013 -0.00001 0.00009 0.00000 0.00000 -0.00002 -0.00006 0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00008 -0.00006 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00109 0.00078 0.00093 0.00062 0.00104 0.00073 -0.00087 -0.00080 -0.00082 -0.00075 -0.00093 -0.00086 -0.00041 -0.00007 0.00038 0.00033 0.00036 0.00006 0.00001 0.00004 0.00015 0.00017 0.00017 0.00025 0.00028 0.00027 0.00016 0.00019 0.00018 0.00034 0.00034 0.00032 0.00029 0.00029 0.00027 0.00034 0.00035 0.00033 0.00007 0.00010 0.00009 0.00008 0.00011 0.00010 0.00010 0.00013 0.00012 0.00022 0.00018 0.00015 0.00011 -0.00018 -0.00013 -0.00011 -0.00005 -0.00010 -0.00016 -0.00005 -0.00012 0.00002 0.00008 -0.00004 0.00002 0.00001 0.00008 -0.00005 0.00001 0.00002 -0.00003 0.00008 0.00003 0.00066 0.00069 0.00067 0.00059 0.00063 0.00061 0.00003 0.00007 -0.00082 0.00004 -0.00012 0.00004 0.00020 0.00006 -0.00011 -0.00015 0.00007 0.00000 -0.00002 0.00010 0.00000 0.00000 0.00015 0.00008 0.00005 0.00007 0.00005 -0.00004 0.00002 -0.00002 0.00003 0.00008 0.00008 0.00008 0.00005 0.00004 0.00002 0.00002 0.00004 -0.00030 -0.00014 -0.00003 0.00048 -0.00025 0.00034 0.00035 -0.00044 0.00009 0.00005 -0.00003 -0.00037 0.00012 0.00001 -0.00002 0.00031 0.00004 -0.00014 -0.00005 -0.00004 0.00002 0.00017 0.00003 -0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00002 0.00023 -0.00021 0.00003 -0.00001 -0.00009 0.00003 0.00003 0.00001 0.00008 -0.00017 0.00009 0.00012 -0.00006 -0.00006 -0.00016 0.00005 0.00011 0.00011 -0.00008 -0.00003 0.00007 -0.00008 0.00001 -0.00010 0.00000 -0.00002 0.00010 0.00004 -0.00002 0.00072 0.00067 0.00060 0.00055 0.00061 0.00057 -0.00272 -0.00241 -0.00214 -0.00183 -0.00271 -0.00240 -0.00028 -0.00024 0.00080 0.00109 0.00083 0.00075 0.00103 0.00078 0.00039 0.00050 0.00040 -0.00011 0.00001 -0.00010 0.00027 0.00039 0.00029 0.00063 0.00059 0.00062 0.00046 0.00042 0.00044 0.00065 0.00061 0.00064 0.00008 0.00013 0.00007 0.00009 0.00014 0.00008 0.00012 0.00017 0.00012 0.00033 0.00050 0.00001 0.00018 -0.00030 -0.00018 0.00003 0.00015 -0.00005 -0.00008 -0.00022 -0.00025 -0.00003 -0.00002 -0.00015 -0.00014 0.00005 0.00008 -0.00003 0.00000 -0.00001 -0.00002 0.00007 0.00006 0.00105 0.00111 0.00108 0.00097 0.00103 0.00100 3.08246 3.10419 4.23570 3.57662 2.41425 2.45418 2.79291 2.91912 2.09105 2.09522 2.92046 2.09244 2.09269 2.91744 2.09562 2.09452 2.65110 2.65347 2.08805 2.09009 2.08998 2.67217 2.06869 2.66543 2.06905 2.68110 2.68831 2.86767 2.07072 2.07129 2.08405 2.08950 2.09020 2.09430 1.97555 1.91335 1.74191 1.86376 1.85535 2.14882 1.98686 2.14708 2.17196 1.97743 1.90304 1.82092 1.93822 1.92899 1.89006 1.94039 1.90802 1.90476 1.91637 1.92119 1.87175 1.95943 1.91040 1.90946 1.91061 1.91291 1.85827 2.05492 2.06723 2.16090 1.94010 1.93894 1.93878 1.88177 1.88137 1.88030 2.05027 2.10173 2.13108 2.04985 2.11299 2.12029 2.07260 2.11144 2.09914 2.11572 2.07989 2.08757 2.11698 2.07911 2.08709 1.94961 1.94113 1.93770 1.88325 1.88101 1.86776 1.06631 -2.04468 -2.96972 0.20247 -1.03506 2.13713 2.30196 -0.82262 0.00775 -3.11683 -1.84011 1.31849 0.02432 3.13253 -2.10739 2.00782 -0.00839 1.06477 -1.10321 -3.11942 3.10748 0.98892 -1.05329 -1.02700 3.13763 1.09542 1.07108 -1.04748 -3.08969 3.12981 1.00436 -1.02566 -1.03971 3.11803 1.08800 1.01701 -1.10844 -3.13847 -3.13871 -1.04320 1.04957 -1.01338 1.08213 -3.10829 1.01873 3.11424 -1.07617 -3.11392 0.01217 0.00967 3.13576 3.11160 -0.04058 -0.01187 3.11914 -0.00173 3.13603 -3.12754 0.01022 0.00620 -3.13990 -3.12476 0.01232 -0.00333 -3.14107 3.13643 -0.00131 0.00102 -3.13605 -3.13876 0.00736 0.04770 2.15305 -2.05242 -3.09575 -0.99041 1.08731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000023 0.006252 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.455417e-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 1 1 1 1 4 5 5 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 5 10 6 6 7 8 18 19 9 20 21 11 22 23 12 13 24 25 26 15 27 16 28 15 16 17 29 30 31 32 33 1.6312 1.6426 2.2419 1.8926 1.2776 1.2987 1.4778 1.5447 1.1066 1.1088 1.5454 1.1073 1.1074 1.5438 1.109 1.1084 1.4028 1.4041 1.1049 1.106 1.1059 1.4141 1.0947 1.4105 1.0949 1.4187 1.4225 1.5175 1.0958 1.0961 1.1028 1.1057 1.1061 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 5 1 1 6 4 5 5 5 8 8 18 7 7 7 9 9 20 8 8 8 11 11 22 1 1 12 9 9 9 24 24 25 10 10 15 10 10 16 15 15 16 12 12 14 13 13 14 14 14 14 31 31 32 1 1 1 1 1 1 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 5 10 5 10 10 6 7 7 5 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 13 13 24 25 26 25 26 26 15 27 27 16 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 120.0118 113.1988 109.6287 99.7769 106.7994 106.2839 123.098 113.8642 123.0132 124.4413 113.3002 109.0573 104.3242 111.0512 110.5241 108.2744 111.174 109.3294 109.1375 109.8023 110.0752 107.2336 112.2653 109.4593 109.4067 109.4685 109.6019 106.4704 117.7392 118.4306 123.8227 111.1576 111.0935 111.0887 107.8157 107.7927 107.7327 117.4671 120.4295 122.0971 117.4409 121.0689 121.4873 118.7607 120.9732 120.266 121.2156 119.1731 119.6109 121.2899 119.1288 119.5808 111.7102 111.2187 111.023 107.8965 107.7719 107.0157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 3 3 10 10 2 2 3 3 5 5 1 7 1 1 1 6 6 6 5 5 5 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 13 13 1 1 12 12 10 10 27 27 10 10 28 28 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 10 10 10 10 10 10 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 6 7 6 7 6 7 12 13 12 13 12 13 4 4 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 31 32 33 31 32 61.0539 -117.1901 -170.187 11.569 -59.34 122.416 132.0486 -46.9944 0.5666 -178.4764 -105.2754 75.6816 1.4094 179.4943 -120.7903 114.9774 -0.5284 60.964 -63.2683 -178.7741 178.0233 56.6322 -60.372 -58.8364 179.7725 62.7683 61.3525 -60.0386 -177.0427 179.2889 57.5118 -58.8014 -59.5969 178.626 62.3128 58.2328 -63.5442 -179.8575 -179.8394 -59.7783 60.1318 -58.0676 61.9935 -178.0964 58.3622 178.4233 -61.6666 -178.4336 0.6684 0.5534 179.6554 178.2988 -2.3148 -0.6817 178.7048 -0.0963 179.6858 -179.1822 0.5998 0.3569 -179.9021 -179.0268 0.7141 -0.1935 -179.9746 179.7059 -0.0752 0.0586 -179.6812 -179.8415 0.4187 2.6732 123.2969 -117.6569 -177.4289 -56.8052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.19429999999988 AuxInfo=1/0/N:11,17,9,8,15,16,12,13,7,14,10,6,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1,15.1,16.1/rA:33SO1O1O1NN2CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s5;s7;s8;s1;s9;s10;s10;;s12s14;s13s14;s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437866 0.000000 1.449788 2.497280 0.000000 2.959920 3.083792 4.272536 0.000000 1.781950 2.592357 2.543142 2.167918 0.000000 2.793025 3.231437 3.829839 1.199567 1.342891 0.000000 2.819867 3.734955 2.831384 3.503780 1.498566 2.405564 0.000000 3.645569 4.855013 3.462238 4.225659 2.499642 3.184678 1.536099 0.000000 4.955701 6.110061 4.471062 5.646747 3.855601 4.526882 2.525397 1.534749 0.000000 1.713008 2.611219 2.590932 3.109637 2.756767 3.327295 3.901508 4.185472 5.632451 0.000000 6.031975 7.309412 5.516814 6.628002 5.029470 5.592073 3.887551 2.530171 1.526510 6.371146 0.000000 2.697228 3.817756 2.908847 4.304819 3.641063 4.345324 4.419193 4.268159 5.575503 1.401608 6.031888 0.000000 2.709775 3.045829 3.878328 2.842124 3.469844 3.533514 4.834587 5.177863 6.692719 1.401546 7.404757 2.424206 0.000000 4.518239 5.219459 5.181149 4.914742 5.265435 5.425933 6.327278 6.114690 7.512433 2.805484 7.778177 2.425720 2.426760 0.000000 3.994889 4.973361 4.295699 5.072895 4.821545 5.291914 5.642245 5.296877 6.581603 2.424214 6.798338 1.393126 2.799858 1.407014 0.000000 4.002966 4.406310 5.004617 3.906136 4.693754 4.647503 5.974746 6.056756 7.554835 2.423247 8.045593 2.797876 1.393484 1.406475 2.430636 0.000000 6.008959 6.668986 6.631493 6.181149 6.694544 6.750988 7.722751 7.375106 8.719828 4.296218 8.807287 3.794583 3.788370 1.490762 2.518139 2.507213 0.000000 3.681389 4.324615 3.822866 3.728793 2.144708 2.556150 1.114137 2.190416 2.762875 4.825471 4.184948 5.461728 5.592921 7.227133 6.647465 6.756856 8.603659 0.000000 2.804545 3.643627 2.343416 4.267089 2.133085 3.285258 1.117295 2.192883 2.788106 4.148283 4.207064 4.584346 5.243636 6.730678 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0.000000 2.930907 4.231100 2.515577 5.406109 4.302028 5.189011 4.732795 5.090653 6.000677 2.172974 6.808992 1.094693 3.457579 3.469993 2.200685 3.930635 4.754389 5.745213 4.174263 4.331070 5.837701 6.826270 5.598234 7.596917 7.421996 6.308070 0.000000 2.961184 3.024670 4.496846 2.639839 3.720316 3.531851 5.151244 5.900474 7.373637 2.181058 8.338792 3.461999 1.094875 3.467568 3.932678 2.191226 4.739994 5.778283 5.348160 5.596051 5.975866 7.829929 7.544102 9.360215 8.442070 8.181544 4.349909 0.000000 5.002475 6.085054 5.010692 6.613277 6.193207 6.721874 6.829794 6.874856 7.875392 3.403170 8.345184 2.170451 3.933755 2.179389 1.095751 3.439870 2.763155 7.896162 6.486363 5.916955 7.404262 8.817035 7.611205 9.187061 8.824760 7.617329 2.530060 5.028408 0.000000 5.010004 5.301078 6.234959 4.637821 5.803264 5.546623 7.125610 7.499300 8.969882 3.401389 9.642203 3.932364 2.167009 2.182747 3.439333 1.096058 2.751766 7.918610 7.293671 6.903604 7.521673 9.618017 9.139621 10.698504 9.708872 9.238257 5.026657 2.516032 4.347383 0.000000 6.696645 7.533312 7.109762 7.474049 7.722305 7.905417 8.597305 8.563555 9.720175 4.836083 10.052544 4.074810 4.648994 2.181055 2.662974 3.472295 1.102821 9.635855 8.461148 7.604097 8.855253 10.653059 9.634858 10.974245 10.343029 9.289753 4.782854 5.622069 2.408744 3.823219 0.000000 6.693381 7.433999 7.454087 6.650265 7.380803 7.269544 8.421944 8.365641 9.675097 4.825830 9.990621 4.522101 4.193617 2.177111 3.305987 2.850721 1.105704 9.392253 8.508635 7.492484 8.441072 10.535162 9.785938 10.998804 10.097819 9.314534 5.448774 4.954782 3.560966 2.770232 1.785562 0.000000 6.672329 7.147300 7.406490 7.206267 7.849136 7.888670 8.949897 9.152827 10.453731 4.817905 10.960785 4.493498 4.214253 2.174928 3.271751 2.883977 1.106064 9.898125 8.873022 8.320504 9.367849 11.281390 10.425398 11.941204 11.186167 10.322642 5.405455 4.993335 3.506853 2.837527 1.784439 1.778126 0.000000 0.5398912 0.2190446 0.1978412 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= 202 204 204 204 204 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 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= 9591 NPrTT= 47990 LenC2= 8323 LenP2D= 26009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1159.94297673337 -1159.56372480414 0.379251929237 -1160.35719788137 -0.793473077231 -1160.07987492649 0.277322954874 -1160.57235570508 -0.492480778584 -1160.62594961555 -0.053593910471 -1160.63914579358 -0.013196178032 -1160.64062655442 -0.001480760840 -1160.64078488284 -0.000158328415 -1160.64080043607 -0.000015553235 -1160.64080254648 -0.000002110411 -1160.64056065564 0.000241890838 -1160.64056084218 -0.000000186533 -1160.64056007242 0.000000769756 -1160.64056141815 -0.000001345726 -1160.64056155849 -0.000000140344 -1160.64056156564 -0.000000007149 -1160.64056156587 -0.000000000232 -1160.64056156600 -0.000000000132 -1160.64056156602 -0.000000000014 -1160.64056157 20 1.158078769811e+03 -5.555766741655e+03 1.821548154066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02069333e+00 1.93115541e+00 2.43882583e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 8 7 7 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 0.015095035 0.072177094 0.080149830 -0.002826603 -0.195004646 0.031161245 -0.025714178 0.066270592 -0.167995122 0.075120265 -0.055777012 0.065705084 -0.053017358 0.031880353 -0.008985597 -0.077263231 0.049031979 -0.027020375 0.000078838 -0.003727846 -0.004259593 -0.000319119 -0.000345151 -0.000318775 -0.001698720 -0.001616414 -0.001950430 0.056975094 0.028138275 0.024738109 -0.002863215 0.004973390 -0.002215794 -0.011667565 0.006175753 -0.016291813 -0.008430387 -0.017795051 0.010187772 0.004436411 0.004540294 0.000464017 0.002737808 0.000385294 0.001808036 0.000038824 -0.000755063 -0.000652835 0.011966445 0.005983812 0.005234341 0.008275921 -0.001361423 0.001450432 0.002559225 0.002929461 0.008198267 -0.000361725 -0.001062878 -0.001743681 -0.001784239 -0.001672436 0.000848330 -0.000150581 -0.000548595 0.001088046 0.000725396 -0.000471190 0.000094295 -0.004174893 0.003596314 -0.002832338 0.000308313 0.001370868 0.006393361 0.005821773 0.000387350 -0.002922973 -0.000506706 -0.001599980 0.000210308 0.001599181 0.002547044 -0.003251843 0.001940622 0.003105654 -0.001803135 0.001531555 -0.001627026 0.003182696 -0.000372413 0.002226158 -0.002897813 -0.000401960 0.000185299 0.003473454 0.002342184 -0.002540273 0.000754493 0.195004646 0.034308392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.73642703506 -1160.73656816348 -0.000141128417 -1160.73650493958 0.000063223900 -1160.73656671172 -0.000061772139 -1160.73656813233 -0.000001420612 -1160.73657093202 -0.000002799693 -1160.73656766338 0.000003268641 -1160.73656742108 0.000000242302 -1160.73656753461 -0.000000113532 -1160.73656790886 -0.000000374248 -1160.73656794524 -0.000000036380 -1160.73656795622 -0.000000010978 -1160.73656795670 -0.000000000487 -1160.73656795720 -0.000000000494 -1160.73656795738 -0.000000000183 -1160.73656795737 0.000000000015 -1160.73656796 16 1.156038764514e+03 -5.368493286242e+03 1.729889928320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -88.276428 -18.815819 -18.774910 -18.774707 -14.150882 -14.095810 -9.964619 -9.958640 -9.944491 -9.939091 -9.938065 -9.931512 -9.930471 -9.914361 -9.910569 -9.907781 -9.892667 -7.868986 -5.889513 -5.887279 -5.884745 -1.078706 -0.965385 -0.909445 -0.881110 -0.811849 -0.746096 -0.735983 -0.705171 -0.694641 -0.666136 -0.623191 -0.609451 -0.578534 -0.546523 -0.538831 -0.522529 -0.487982 -0.467735 -0.465250 -0.445597 -0.443950 -0.429801 -0.428268 -0.406216 -0.403136 -0.396907 -0.393617 -0.393000 -0.384812 -0.378248 -0.359620 -0.357996 -0.343291 -0.339396 -0.330688 -0.326050 -0.323868 -0.308491 -0.296725 -0.279917 -0.259207 -0.256419 -0.253740 -0.250562 -0.246777 -0.240401 -0.208048 -0.149298 -0.107023 -0.078651 -0.064258 -0.036366 -0.009610 0.013517 0.062468 0.073387 0.077829 0.081137 0.092666 0.096455 0.110009 0.119044 0.124602 0.135658 0.137322 0.138936 0.148266 0.152722 0.160379 0.163930 0.164707 0.168387 0.172435 0.182816 0.184151 0.192440 0.202877 0.215801 0.224093 0.230103 0.242177 0.249880 0.252913 0.261349 0.266449 0.270670 0.281223 0.288811 0.296183 0.312707 0.317813 0.318404 0.330939 0.333568 0.341930 0.350464 0.354555 0.360990 0.372319 0.376575 0.386159 0.393081 0.399015 0.400346 0.404865 0.407251 0.415416 0.438608 0.441260 0.448826 0.472659 0.473133 0.493667 0.500810 0.514086 0.534939 0.558874 0.579048 0.589393 0.599559 0.608909 0.629769 0.643482 0.662472 0.686604 0.704002 0.706695 0.719086 0.737004 0.749086 0.762719 0.788292 0.802309 0.810076 0.840306 0.855770 0.868210 0.876706 0.902420 0.914006 0.936293 0.954670 0.973490 0.976918 0.981870 0.999762 1.021064 1.022930 1.037243 1.049416 1.071858 1.087883 1.093231 1.133972 1.142152 1.160355 1.168673 1.181773 1.208446 1.244368 1.256246 1.295518 1.329960 1.380988 1.412236 1.437102 1.566167 1.625160 5.082528 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74112 1.22723 0.97935 1.00417 1.15369 0.63505 1.79800 1.79534 1.79622 0.21028 0.20888 0.20926 0.69780 0.68306 0.68838 0.57718 0.30235 0.38278 1.13290 0.85887 0.98486 1.01818 1.21190 0.82698 1.20428 0.48653 0.28379 0.48906 1.13286 0.85890 0.98026 1.01336 1.20250 1.16479 0.88855 0.50119 0.47625 0.32981 1.13276 0.85885 0.99454 0.93247 1.07485 1.06928 1.13925 0.33091 0.35280 0.34384 1.15992 0.83024 0.89521 0.73501 0.98087 1.02143 0.86233 0.31100 0.33152 -0.01444 1.16010 0.83006 0.93612 0.74977 0.99280 0.90923 0.89210 0.19269 0.20877 0.06263 1.17433 0.81418 0.73872 0.64832 0.87552 0.87562 0.88603 0.12348 0.08021 0.14033 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0.51378 0.24073 0.51072 0.26080 0.50675 0.25604 0.50620 0.25349 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 O N N 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 0.909865 -0.497349 -0.548484 -0.229559 -0.113101 0.065725 -0.356756 -0.340004 -0.344297 -0.113278 -0.685352 -0.238706 -0.201696 0.454592 -0.396135 -0.343496 -0.798472 0.246424 0.268653 0.210482 0.217254 0.198803 0.207079 0.222175 0.213616 0.213795 0.291838 0.289490 0.245398 0.245493 0.228475 0.237211 0.240317 0.00000 7.06906126e-01 2.09178198e+00 3.45171367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7968 5.3168 0.8773 5.6803 -81.9911 -117.3033 -116.0138 -1.0333 9.5110 -5.5937 23.1116 -12.2006 -10.9111 -1.0333 9.5110 -5.5937 -2.3805 -21.2823 9.6100 -17.9531 9.2357 11.3739 12.3458 -10.5321 3.7674 -3.5849 -4505.6898 -2094.5836 -1224.9700 561.4513 -335.4808 484.5404 129.4341 -427.1901 145.5747 -1114.9590 -953.9549 -512.7774 26.8971 -154.2589 146.6442 0 -1160.736568 4.88E-9 4.654E-5 17.1829451,-9.0708268,-8.1121184,-0.7682031,7.0712164,-4.1587601 C01[X(C11H16N2O3S1)] 0.7069061 2.091782 0.3451714 @ -0.000024029 0.000133851 0.000203604 0.000019217 -0.000077485 -0.000013949 0.000003110 0.000053015 -0.000140653 -0.000053442 0.000030344 -0.000058128 0.000051080 -0.000085469 -0.000017241 0.000045362 -0.000023799 0.000105897 0.000012709 0.000006295 -0.000110543 -0.000006867 0.000010146 0.000033251 -0.000003550 -0.000007539 -0.000014764 -0.000176052 -0.000099634 -0.000072950 -0.000009282 0.000023261 -0.000005224 0.000104485 0.000042236 -0.000008986 0.000055697 0.000037332 0.000040746 0.000040819 0.000021091 0.000021514 -0.000046672 -0.000026413 -0.000016646 -0.000044810 -0.000021800 -0.000014263 0.000025695 0.000019266 0.000008649 0.000033436 -0.000004402 0.000022645 -0.000006087 0.000001956 0.000024439 0.000000860 -0.000007063 -0.000011268 -0.000004591 -0.000010389 -0.000007834 0.000001731 0.000000424 0.000001880 0.000002158 -0.000001125 0.000003864 -0.000009121 0.000008541 -0.000005989 -0.000004868 0.000001129 0.000019524 0.000014443 0.000001019 0.000001882 -0.000016052 0.000000792 -0.000001090 -0.000003105 -0.000010963 -0.000003110 0.000006491 0.000007017 -0.000007688 -0.000003728 -0.000007216 0.000010388 -0.000007380 0.000004084 -0.000005120 -0.000003148 -0.000009459 0.000014681 0.000005493 -0.000009040 0.000002485 240.19429999999988 AuxInfo=1/0/N:17,15,16,12,13,14,10,2,3,1;11,9,8,7,5,6,4/E:(2,3)(4,5)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;5.2,6.2,7.1/rA:33S3O1O1O1N2N2CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s5;s7;s8;s1;s9;s10;s10;;s12s14;s13s14;s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000230091 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:17,15,16,12,13,14,10,2,3,1;11,9,8,7,5,6,4/E:(2,3)(4,5)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;5.2,6.2,7.1/rA:33S3O1O1O1N2N2CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s5;s7;s8;s1;s9;s10;s10;;s12s14;s13s14;s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29633.inp" -scrdir="/scratch/" chk=000230091-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230091 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 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000254 0.000086 0.119316 0.029969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.547109e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.8280371859 210 484 210 68 68 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 0 240.19429999999988 AuxInfo=1/0/N:17,15,16,12,13,14,10,2,3,1;11,9,8,7,5,6,4/E:(2,3)(4,5)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;5.2,6.2,7.1/rA:33S3O1O1O1N2N2CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s5;s7;s8;s1;s9;s10;s10;;s12s14;s13s14;s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631152 0.000000 1.642629 2.835353 0.000000 3.348731 3.716982 4.744360 0.000000 2.241870 3.250793 2.995813 2.279404 0.000000 3.145197 3.842709 4.208033 1.277632 1.298672 0.000000 3.144962 4.248832 3.144298 3.639508 1.477842 2.441696 0.000000 4.262515 5.578139 4.128146 4.282859 2.525083 3.085257 1.544698 0.000000 5.417502 6.702625 4.896876 5.770964 3.879571 4.531341 2.549289 1.545403 0.000000 1.892644 2.883899 2.842079 3.623027 3.314748 3.819783 4.372565 5.014250 6.308266 0.000000 6.660437 8.045004 6.149990 6.718839 5.088852 5.546496 3.931699 2.565048 1.543787 7.257640 0.000000 2.832239 4.003388 3.038445 4.836908 4.201878 4.859234 4.942081 5.320132 6.440131 1.402822 7.227753 0.000000 2.843249 3.311130 4.134749 3.279468 3.875007 3.927167 5.177345 5.783095 7.211782 1.404112 8.096950 2.476333 0.000000 4.688872 5.447285 5.392148 5.425107 5.761796 5.920342 6.797420 7.003506 8.298761 2.796561 8.874160 2.468173 2.469285 0.000000 4.147547 5.163840 4.446837 5.607036 5.361776 5.812523 6.165660 6.348869 7.491922 2.407786 8.086967 1.414075 2.838005 1.418735 0.000000 4.151554 4.650473 5.244733 4.352423 5.110782 5.067829 6.351506 6.735781 8.155630 2.405489 8.862636 2.836311 1.410494 1.422549 2.445117 0.000000 6.206201 6.911335 6.859090 6.693568 7.198361 7.259739 8.215804 8.285599 9.555542 4.313987 9.979772 3.860312 3.854363 1.517463 2.555661 2.549968 0.000000 3.827492 4.604074 3.884160 3.987568 2.115776 2.782261 1.106594 2.199693 2.802660 5.259828 4.240102 5.947406 5.967245 7.770765 7.197068 7.211127 9.204847 0.000000 2.832604 4.003897 2.313565 4.333903 2.055319 3.275638 1.108822 2.194674 2.815763 4.199051 4.253343 4.588660 5.236562 6.719423 5.906757 6.414517 8.166103 1.795423 0.000000 4.100153 5.592530 3.908537 4.377639 2.757320 3.356988 2.178173 1.107276 2.184891 4.471952 2.810211 4.559235 5.292877 6.186199 5.473063 6.089700 7.404003 3.105878 2.525103 0.000000 4.823789 6.022882 4.992513 4.003545 2.782882 2.849152 2.175793 1.107417 2.188500 5.450979 2.803701 5.896377 5.982738 7.277475 6.812796 6.886151 8.497086 2.546847 3.101101 1.782977 0.000000 5.840817 6.936056 5.398484 6.000359 4.162727 4.724421 2.768539 2.181719 1.108954 6.955021 2.180420 7.241125 7.802719 9.116902 8.363105 8.846517 10.422434 2.562564 3.139036 3.098473 2.544205 0.000000 5.266681 6.574456 4.428292 6.253857 4.148803 5.045500 2.777873 2.180608 1.108376 6.220281 2.181711 6.203972 7.287328 8.270059 7.313295 8.239824 9.548762 3.127498 2.586602 2.530758 3.100163 1.776301 0.000000 7.510741 8.865230 6.843837 7.742655 6.016088 6.538333 4.742996 3.527903 2.198970 8.201306 1.104920 8.111762 9.107997 9.854741 8.994138 9.890684 10.955970 4.919718 4.939110 3.823666 3.819098 2.522208 2.525845 0.000000 7.076149 8.403455 6.796832 6.592888 5.265790 5.465388 4.256636 2.830572 2.198970 7.611738 1.105994 7.703828 8.289380 9.137069 8.498000 9.025672 10.199935 4.462024 4.817052 3.176301 2.616621 2.547042 3.108396 1.786575 0.000000 6.611547 8.109811 6.053573 6.830858 5.258982 5.751496 4.265841 2.833260 2.198870 6.947783 1.105941 6.737049 7.808769 8.292670 7.465855 8.434034 9.305539 4.812924 4.477162 2.626754 3.166661 3.107521 2.546539 1.786271 1.786455 0.000000 2.930906 4.231099 2.515577 5.406109 4.302028 5.189011 4.732795 5.090653 6.000677 2.172974 6.808991 1.094694 3.457579 3.469993 2.200686 3.930634 4.754389 5.745213 4.174263 4.331070 5.837701 6.826269 5.598233 7.596916 7.421996 6.308069 0.000000 2.961184 3.024669 4.496846 2.639840 3.720316 3.531851 5.151244 5.900474 7.373637 2.181058 8.338791 3.461999 1.094876 3.467568 3.932678 2.191227 4.739995 5.778283 5.348160 5.596050 5.975866 7.829929 7.544101 9.360214 8.442069 8.181543 4.349909 0.000000 5.002475 6.085054 5.010692 6.613278 6.193207 6.721875 6.829794 6.874857 7.875392 3.403171 8.345184 2.170451 3.933755 2.179390 1.095751 3.439870 2.763155 7.896163 6.486364 5.916955 7.404263 8.817035 7.611205 9.187061 8.824761 7.617329 2.530060 5.028409 0.000000 5.010004 5.301078 6.234958 4.637821 5.803264 5.546623 7.125611 7.499300 8.969882 3.401389 9.642202 3.932364 2.167009 2.182747 3.439333 1.096058 2.751766 7.918610 7.293671 6.903603 7.521673 9.618017 9.139621 10.698503 9.708871 9.238257 5.026657 2.516032 4.347383 0.000000 6.696645 7.533312 7.109762 7.474049 7.722305 7.905417 8.597305 8.563555 9.720175 4.836083 10.052544 4.074810 4.648993 2.181054 2.662973 3.472294 1.102821 9.635855 8.461149 7.604097 8.855254 10.653059 9.634858 10.974245 10.343029 9.289752 4.782855 5.622069 2.408743 3.823219 0.000000 6.693381 7.433998 7.454086 6.650265 7.380803 7.269543 8.421944 8.365641 9.675097 4.825829 9.990621 4.522100 4.193616 2.177110 3.305987 2.850721 1.105705 9.392253 8.508635 7.492484 8.441072 10.535161 9.785937 10.998804 10.097819 9.314534 5.448774 4.954782 3.560966 2.770232 1.785563 0.000000 6.672329 7.147299 7.406490 7.206268 7.849136 7.888670 8.949897 9.152827 10.453731 4.817905 10.960785 4.493497 4.214252 2.174927 3.271751 2.883976 1.106063 9.898125 8.873022 8.320504 9.367849 11.281390 10.425398 11.941203 11.186166 10.322641 5.405455 4.993335 3.506853 2.837528 1.784439 1.778126 0.000000 C11H16N2O3S 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 0 240.19429999999988 AuxInfo=1/0/N:17,15,16,12,13,14,10,2,3,1;11,9,8,7,5,6,4/E:(2,3)(4,5)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;5.2,6.2,7.1/rA:33S3O1O1O1N2N2CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s5;s7;s8;s1;s9;s10;s10;;s12s14;s13s14;s14;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5398913 0.2190446 0.1978412 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= 9591 NPrTT= 47990 LenC2= 8323 LenP2D= 26009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1159.99560786423 -1160.11813265703 -0.122524792801 -1159.82600070393 0.292131953102 -1155.65886706218 4.167133641748 -1155.65873141772 0.000135644457 -1156.25026507927 -0.591533661551 -1148.58363294321 7.666632136064 -1147.29143154039 1.292201402822 -1159.45791062101 -12.166479080622 -1154.54862614756 4.909284473445 -1160.46078890491 -5.912162757343 -1160.15235193630 0.308436968610 -1160.32752934077 -0.175177404473 -1160.46276141412 -0.135232073347 -1160.66066025688 -0.197898842763 -1160.71666334562 -0.056003088741 -1160.73011256468 -0.013449219063 -1160.73605269620 -0.005940131515 -1160.73635279922 -0.000300103021 -1160.73649535639 -0.000142557173 -1160.73653352702 -0.000038170625 -1160.73653984523 -0.000006318210 -1160.73654038502 -0.000000539791 -1160.73654047853 -0.000000093511 -1160.73654050521 -0.000000026681 -1160.73654050601 -0.000000000794 -1160.73654050609 -0.000000000089 -1160.73654050608 0.000000000017 -1160.73654051 28 1.156038782926e+03 -5.368493221950e+03 1.729889861332e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139800. 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= 22155 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= 9.66D-15 1.00D-09 XBig12= 1.53D+03 2.67D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 2.25D+03 1.14D+01. 99 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 1.95D+01 5.98D-01. 99 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 8.72D-03 1.29D-02. 69 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 9.90D-07 9.43D-05. 9 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 5.48D-11 6.00D-07. 3 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 5.99D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 477 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.600 14.804 160.520 3.596 -10.958 171.737 424.304 -18.574 347.296 -44.898 -30.610 702.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2087.199S Thu Jan 4 20:33:26 2018 -88.27644 -18.81583 -18.77492 -18.77472 -14.15088 -14.09581 -9.96463 -9.95864 -9.94449 -9.93909 -9.93806 -9.93150 -9.93046 -9.91435 -9.91057 -9.90777 -9.89266 -7.86900 -5.88952 -5.88729 -5.88475 -1.07871 -0.96539 -0.90945 -0.88111 -0.81184 -0.74609 -0.73598 -0.70517 -0.69464 -0.66614 -0.62319 -0.60945 -0.57853 -0.54652 -0.53883 -0.52253 -0.48798 -0.46773 -0.46525 -0.44559 -0.44395 -0.42980 -0.42826 -0.40622 -0.40314 -0.39691 -0.39361 -0.39300 -0.38481 -0.37825 -0.35962 -0.35800 -0.34329 -0.33940 -0.33069 -0.32605 -0.32387 -0.30849 -0.29672 -0.27992 -0.25921 -0.25642 -0.25374 -0.25057 -0.24678 -0.24041 -0.20805 -0.14930 -0.10702 -0.07865 -0.06426 -0.03637 -0.00962 0.01352 0.06248 0.07339 0.07783 0.08115 0.09265 0.09646 0.11001 0.11905 0.12460 0.13566 0.13732 0.13894 0.14827 0.15273 0.16038 0.16393 0.16471 0.16840 0.17245 0.18282 0.18414 0.19243 0.20286 0.21581 0.22410 0.23012 0.24215 0.24989 0.25291 0.26134 0.26646 0.27069 0.28122 0.28884 0.29617 0.31271 0.31781 0.31840 0.33095 0.33358 0.34196 0.35045 0.35457 0.36099 0.37238 0.37659 0.38615 0.39308 0.39904 0.40035 0.40487 0.40726 0.41545 0.43859 0.44126 0.44883 0.47266 0.47314 0.49366 0.50082 0.51410 0.53494 0.55886 0.57905 0.58938 0.59957 0.60890 0.62976 0.64343 0.66248 0.68662 0.70399 0.70668 0.71908 0.73699 0.74909 0.76274 0.78829 0.80230 0.81008 0.84031 0.85577 0.86823 0.87671 0.90240 0.91397 0.93630 0.95468 0.97347 0.97694 0.98186 0.99977 1.02107 1.02290 1.03725 1.04941 1.07186 1.08788 1.09323 1.13399 1.14216 1.16036 1.16868 1.18178 1.20847 1.24437 1.25624 1.29552 1.32993 1.38098 1.41223 1.43710 1.56619 1.62514 5.08252 5.11275 5.14005 7.36381 22.26484 22.46597 22.50692 22.54772 22.57131 22.59191 22.62229 22.63340 22.64607 22.67794 22.75752 31.23979 31.44246 41.40209 41.43727 41.46373 191.60063 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 O N N 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 0.909979 -0.497317 -0.548488 -0.229559 -0.113164 0.065751 -0.356551 -0.340001 -0.344314 -0.113460 -0.685240 -0.238597 -0.201804 0.454599 -0.395962 -0.343537 -0.798501 0.246368 0.268600 0.210462 0.217247 0.198792 0.207077 0.222155 0.213578 0.213754 0.291775 0.289499 0.245367 0.245477 0.228482 0.237212 0.240321 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 S O O O N N C C C C C C C C C C C 0.909979 -0.497317 -0.548488 -0.229559 -0.113164 0.065751 0.158416 0.087709 0.061556 -0.113460 -0.035752 0.053178 0.087695 0.454599 -0.150595 -0.098061 -0.092486 0.00000 1.48464951e-01 2.18693115e+00 4.35238478e-01 2.32599843e+02 1.48043886e+01 1.60519783e+02 3.59555363e+00 -1.09584316e+01 1.71737288e+02 -8.7420 -4.7864 -0.0012 0.0013 0.0017 5.0308 13.4991 30.2137 37.7553 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 13.1306 29.5839 37.7415 46.5445 51.0083 63.1423 83.7438 91.2416 100.8940 114.2773 117.7636 141.8469 169.7848 214.6982 219.7259 229.4216 270.9812 296.3419 313.3460 356.6669 359.7994 375.5275 397.4390 406.7921 430.1911 467.5272 508.4069 578.8762 620.5329 659.4978 703.2607 739.5207 775.4055 789.5356 795.2788 818.7510 842.7720 884.2288 899.8887 917.3100 938.7783 957.8385 981.7721 984.5889 995.6216 1019.4151 1048.2586 1049.6786 1068.4057 1108.8078 1120.6026 1151.2438 1186.7306 1208.4669 1217.7120 1225.6785 1267.9204 1288.9046 1293.8680 1298.9860 1346.9016 1356.8670 1379.9491 1389.9207 1392.0097 1402.6754 1423.3952 1466.3439 1469.6237 1470.4759 1470.6578 1476.4253 1477.2032 1477.6894 1487.8952 1589.2678 1593.9510 2972.1597 2975.3865 2977.8085 2983.4368 2991.3648 3015.7918 3034.4908 3060.2697 3062.5308 3076.1170 3079.3341 3093.8136 3135.7993 3139.7664 3159.9687 3164.4793 4.1726 3.2048 4.3660 1.3126 1.7621 3.1686 7.4763 6.3835 2.7334 4.4592 8.2469 4.6178 4.6118 6.3922 3.2871 1.2457 5.6655 4.7579 4.0671 8.1489 5.0153 3.5828 4.7717 3.0538 9.3689 4.4869 3.2900 6.0031 6.9592 7.4521 3.2748 1.0765 5.0735 10.7669 1.2370 1.3544 1.2462 3.8101 1.7652 18.0353 1.3431 1.3198 1.4335 2.6568 1.8607 3.8786 2.4269 1.5842 2.6026 2.2711 1.2978 1.7177 1.1307 5.1425 3.0582 1.4508 1.2582 1.0693 1.2004 1.2574 1.4594 1.3591 4.9666 2.9605 1.2127 1.2944 3.6419 1.2690 1.0851 1.0488 2.2914 1.1089 1.0507 1.0687 1.0895 6.5413 6.2166 1.0587 1.0593 1.0371 1.0377 1.0584 1.1000 1.1023 1.1051 1.0974 1.1016 1.0993 1.0989 1.0889 1.0891 1.0958 1.0964 0.0004 0.0017 0.0037 0.0017 0.0027 0.0074 0.0309 0.0313 0.0164 0.0343 0.0674 0.0547 0.0783 0.1736 0.0935 0.0386 0.2451 0.2462 0.2353 0.6108 0.3825 0.2977 0.4441 0.2977 1.0216 0.5778 0.5010 1.1852 1.5788 1.9097 0.9542 0.3469 1.7973 3.9544 0.4610 0.5350 0.5215 1.7552 0.8422 8.9414 0.6974 0.7134 0.8141 1.5175 1.0867 2.3748 1.5712 1.0284 1.7503 1.6451 0.9602 1.3413 0.9382 4.4248 2.6718 1.2842 1.1917 1.0466 1.1840 1.2501 1.5599 1.4742 5.5723 3.3698 1.3845 1.5005 4.3473 1.6077 1.3808 1.3361 2.9199 1.4241 1.3508 1.3750 1.4211 9.7344 9.3057 5.5104 5.5253 5.4181 5.4418 5.5798 5.8947 5.9802 6.0978 6.0643 6.1413 6.1418 6.1971 6.3086 6.3257 6.4471 6.4686 0.5615 1.0811 0.1594 0.7384 0.2064 1.0827 1.5983 1.0596 0.6212 2.8436 2.8437 8.3461 8.9234 8.6333 1.5636 0.7792 1.2418 8.7930 5.9159 13.7710 14.1822 4.5074 2.1751 0.1654 67.9471 1.9967 73.4645 25.8709 0.5627 100.8490 0.8382 8.2281 6.1570 104.3450 1.6489 31.2165 8.9421 93.5549 2.9141 63.3946 29.6508 1.2841 1.2353 0.7204 6.6568 8.4331 20.2146 15.3015 0.9090 22.9658 11.1781 17.1063 22.0152 80.3675 4.5031 33.4838 0.7732 3.8347 40.0649 5.0852 3.5386 15.8244 4.4744 14.5600 11.9105 15.1604 158.9521 61.1344 10.8865 14.0244 24.6211 16.3321 9.6065 14.1973 28.9710 7.7206 2.5745 23.8386 5.9549 31.3355 24.1566 38.9154 4.3036 6.3277 7.0858 15.1298 73.5426 46.5146 17.2841 11.4301 7.4936 2.1250 13.2468 16 8 8 8 7 7 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 -0.01 -0.06 -0.01 0.04 -0.04 -0.02 -0.03 -0.07 0.00 0.02 -0.11 0.00 0.01 -0.08 0.01 0.02 -0.08 0.01 0.01 -0.03 0.04 0.12 0.02 -0.01 0.13 0.09 0.01 -0.05 -0.01 0.00 0.27 0.16 -0.05 -0.09 0.01 0.01 -0.03 0.01 -0.01 -0.11 0.07 0.01 -0.12 0.05 0.01 -0.06 0.05 0.00 -0.15 0.12 0.02 -0.03 0.03 0.10 -0.03 -0.09 0.03 0.17 -0.04 -0.08 0.16 0.09 -0.01 0.08 0.17 0.09 0.09 0.01 0.00 0.27 0.20 -0.03 0.32 0.24 -0.05 0.32 0.08 -0.14 -0.10 -0.01 0.01 0.01 -0.01 -0.02 -0.16 0.07 0.02 -0.05 0.07 -0.01 -0.17 0.11 0.01 -0.19 0.13 0.02 -0.13 0.15 0.05 0.03 -0.05 -0.01 0.03 -0.05 0.05 0.07 -0.09 -0.04 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