Gaussian 09 GINC-KIMIK2031 CBGUSER 000264815 EM64L-G09RevD.01 5-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 198.17749999999995 0 1 AuxInfo=1/0/N:11,12,14,9,7,8,10,13,5,6,4,2,3,1/E:(1,2)(5,6)(9,10)(12,13)/CRV:12.1,13.1/rA:35SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s7s8;s4;s5;s6;s1s10;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32058.inp" -scrdir="/scratch/" chk=000264815.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 000264815 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 32 16 16 14 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 2 3 13 14 5 6 10 7 11 15 8 12 16 9 17 18 9 19 20 21 22 13 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4518 1.4518 1.7591 1.7565 1.5111 1.5111 1.4859 1.5459 1.5355 1.1224 1.5459 1.5355 1.1224 1.5298 1.1088 1.1045 1.5298 1.1045 1.1088 1.106 1.1063 1.5456 1.117 1.1169 1.0986 1.0946 1.0962 1.0986 1.0962 1.0946 1.1064 1.1064 1.1023 1.0959 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 13 5 5 6 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 4 4 4 13 13 23 5 5 5 25 25 26 6 6 6 28 28 29 1 1 1 10 10 31 1 1 1 33 33 34 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 13 14 13 14 14 6 10 10 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 119.0677 108.4905 108.0753 108.4901 108.067 103.5621 111.6948 112.8043 112.8083 109.3661 110.7726 110.5519 108.8004 108.5628 108.7369 109.3637 110.7732 110.5537 108.8016 108.5612 108.7374 111.267 109.2927 109.6317 109.6684 110.5595 106.2904 111.2642 109.6324 109.2935 110.5592 109.6697 106.2909 109.2688 110.606 110.1917 110.6058 110.1918 105.9418 115.8647 107.8973 107.8947 109.5313 109.5325 105.6193 111.1421 111.2156 112.4734 107.4719 107.0075 107.2697 111.1423 112.4735 111.2142 107.0152 107.4696 107.2654 109.7735 112.048 112.0595 108.9699 108.9735 104.8543 111.5586 113.7376 113.7979 104.8183 104.8165 107.3409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 13 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 11 11 11 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 12 12 12 16 16 16 4 4 4 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 4 23 23 23 24 24 24 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 31 32 10 31 32 10 31 32 33 34 35 33 34 35 33 34 35 7 11 15 7 11 15 8 12 16 8 12 16 13 23 24 13 23 24 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 9 19 20 9 19 20 9 19 20 28 29 30 28 29 30 28 29 30 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 1 31 32 1 31 32 1 31 32 -65.7306 55.4873 173.0395 64.9622 -173.82 -56.2678 179.611 -59.1712 58.381 64.2337 -177.4622 -54.1093 -65.8597 52.4443 175.7973 179.1889 -62.507 60.8459 -58.5498 -178.4623 60.9323 173.1451 53.2326 -67.3728 58.5548 178.4676 -60.9249 -173.1421 -53.2293 67.3781 63.8941 -59.2672 -172.945 -63.8281 173.0105 59.3327 57.6474 -63.6116 -179.7413 178.7638 57.5048 -58.6249 -63.0542 175.6867 59.5571 51.8732 171.5711 -68.0839 -68.3771 51.3208 171.6658 173.5509 -66.7512 53.5938 -57.6576 179.7329 63.6018 -178.7739 58.6165 -57.5146 63.0438 -59.5657 -175.6968 -51.8254 68.1418 -171.5196 68.4231 -171.6097 -51.2711 -173.5059 -53.5387 66.7999 -56.988 65.0003 -178.1966 64.0512 -173.9605 -57.1574 -179.0632 -57.0749 59.7282 56.9929 -64.9955 178.2014 179.0669 57.0785 -59.7246 -64.0463 173.9653 57.1622 -179.8487 57.1002 -56.7809 -57.5486 179.4003 65.5192 57.8537 -65.1974 -179.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41397 LenC2= 7911 LenP2D= 25660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.90D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00304 0.00331 0.00472 0.00566 0.00699 0.00802 0.00868 0.00937 0.01344 0.02152 0.02771 0.03795 0.03919 0.03948 0.04311 0.04431 0.04538 0.04676 0.04835 0.04972 0.05042 0.05180 0.05259 0.05548 0.05643 0.05692 0.05714 0.06009 0.06124 0.06419 0.06901 0.07127 0.07210 0.07700 0.07884 0.08139 0.08175 0.08252 0.09340 0.09401 0.10059 0.11252 0.11382 0.11592 0.12738 0.13054 0.14556 0.15319 0.15894 0.16000 0.16000 0.16000 0.16016 0.16190 0.16362 0.16656 0.17327 0.17359 0.17663 0.18865 0.20278 0.22009 0.22564 0.22958 0.26319 0.27843 0.28136 0.28430 0.28588 0.28721 0.28921 0.29611 0.31154 0.31322 0.31524 0.32065 0.32258 0.32610 0.32725 0.32929 0.32988 0.33023 0.33051 0.33190 0.33207 0.33424 0.33477 0.33844 0.34088 0.34120 0.34137 0.34151 0.34284 0.34378 0.35235 0.38735 0.55600 0.95133 RFO step: Lambda=-6.84993482D-07. 1 2 3 0.00245405 0.00000464 0.00000000 0.00000321 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.09644 3.09664 3.66500 3.64027 2.83888 2.83870 2.79560 2.92563 2.91497 2.12389 2.92566 2.91495 2.12386 2.91115 2.09376 2.09263 2.91112 2.09264 2.09378 2.09772 2.09125 2.93159 2.08191 2.08194 2.08904 2.08796 2.08705 2.08905 2.08704 2.08795 2.08270 2.08278 2.07694 2.07645 2.07654 2.11715 1.86436 1.87486 1.86349 1.87434 1.85456 1.96725 2.00641 2.00635 1.90895 1.96001 1.91970 1.91393 1.86481 1.89397 1.90897 1.95939 1.91978 1.91381 1.86532 1.89416 1.95209 1.88866 1.89650 1.91699 1.92855 1.87911 1.95240 1.89651 1.88856 1.92850 1.91683 1.87909 1.91681 1.91176 1.92914 1.91177 1.92911 1.86453 1.98142 1.90856 1.90883 1.90011 1.90143 1.85954 1.92503 1.90524 1.98319 1.88572 1.88901 1.87267 1.92496 1.98292 1.90536 1.88923 1.88569 1.87271 1.88678 1.81995 1.82000 1.98341 1.98086 1.95604 1.82231 1.86984 1.87086 1.95521 1.95482 1.97949 -1.15664 0.95927 3.01356 1.13232 -3.03496 -0.98066 3.12894 -1.03834 1.01595 1.14341 -3.06330 -0.93308 -1.16016 0.91631 3.04654 3.13384 -1.07288 1.05735 -1.02862 3.12552 1.01435 2.90930 0.78025 -1.33092 1.02823 -3.12648 -1.01542 -2.90966 -0.78118 1.32988 1.15929 -0.96629 -2.99644 -1.16801 2.98960 0.95945 0.98064 -1.13323 3.11429 3.13713 1.02327 -1.01240 -1.09666 3.07266 1.03699 0.92518 2.99451 -1.19938 -1.20102 0.86830 2.95760 3.05109 -1.16277 0.92653 -0.98006 -3.11386 1.13374 -3.13570 1.01368 -1.02191 1.09764 -1.03616 -3.07176 -0.92601 1.19861 -2.99533 1.19971 -2.95886 -0.86961 -3.05175 -0.92714 1.16211 -0.94849 1.15180 -3.08154 1.14889 -3.03400 -0.98416 -3.06369 -0.96340 1.08644 0.94826 -1.15202 3.08133 3.06366 0.96338 -1.08646 -1.14908 3.03382 0.98399 -3.13232 1.13966 -1.12249 -1.00205 -3.01325 1.00778 1.01930 -0.99191 3.02912 -0.00003 0.00001 -0.00008 -0.00020 -0.00002 0.00019 0.00001 0.00003 0.00009 -0.00003 0.00002 0.00009 -0.00004 0.00004 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 0.00008 -0.00003 -0.00005 0.00000 -0.00004 -0.00004 -0.00006 0.00000 0.00004 0.00002 -0.00003 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00011 0.00010 0.00000 -0.00008 0.00002 0.00005 -0.00001 0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00001 -0.00002 -0.00007 0.00003 -0.00004 0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00006 -0.00001 0.00004 0.00005 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00006 0.00006 -0.00002 -0.00002 -0.00006 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00006 -0.00004 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00007 0.00005 0.00003 0.00005 0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00007 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00016 0.00015 0.00015 0.00011 -0.00017 -0.00008 -0.00006 -0.00014 -0.00015 0.00004 -0.00018 -0.00015 0.00004 -0.00003 0.00003 0.00001 -0.00005 0.00000 0.00003 0.00002 0.00006 -0.00004 -0.00006 -0.00012 0.00005 0.00000 0.00006 0.00006 0.00005 0.00000 -0.00003 -0.00005 0.00004 0.00004 0.00005 0.00010 -0.00018 0.00005 -0.00016 0.00006 0.00015 -0.00036 -0.00003 0.00017 -0.00011 0.00011 0.00009 -0.00011 -0.00001 0.00003 -0.00020 0.00040 0.00012 -0.00013 -0.00013 -0.00008 0.00000 0.00000 -0.00007 0.00008 -0.00006 0.00006 -0.00007 -0.00008 0.00003 -0.00006 0.00012 0.00008 0.00004 0.00003 -0.00005 0.00004 -0.00006 -0.00002 -0.00016 0.00005 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-0.00013 -0.00060 -0.00027 -0.00001 -0.00048 -0.00029 -0.00004 -0.00050 0.00012 0.00018 -0.00044 -0.00188 0.00012 0.00030 0.00009 0.00028 0.00025 -0.00002 0.00026 0.00025 -0.00003 0.00010 -0.00004 -0.00002 0.00010 -0.00002 -0.00004 -0.00003 -0.00014 0.00032 0.00018 0.00007 -0.00008 0.00003 -0.00010 -0.00008 -0.00012 0.00003 0.00006 0.00005 -0.00006 -0.00007 -0.00007 0.00007 0.00008 -0.00036 -0.00013 -0.00051 0.00103 0.00070 -0.00021 0.00026 0.00021 -0.00055 -0.00007 0.00025 0.00010 0.00009 0.00010 -0.00013 -0.00004 0.00013 -0.00003 -0.00002 0.00008 -0.00003 0.00006 -0.00021 0.00020 -0.00011 0.00000 0.00007 -0.00001 0.00022 -0.00017 -0.00011 -0.00013 -0.00007 0.00010 -0.00008 0.00011 0.00007 0.00026 0.00000 0.00007 -0.00030 -0.00035 0.00032 -0.00020 0.00023 -0.00005 0.00009 -0.00005 -0.00001 -0.00018 -0.00003 0.00022 0.00005 0.00011 -0.00015 -0.00012 0.00053 0.00045 -0.00009 -0.00034 -0.00029 0.00004 0.00073 0.00073 -0.00043 -0.00041 -0.00048 -0.00148 -0.00135 -0.00127 -0.00142 -0.00130 -0.00121 -0.00158 -0.00146 -0.00137 0.00051 0.00038 0.00062 0.00104 0.00091 0.00115 0.00093 0.00080 0.00104 0.00142 0.00133 0.00163 0.00051 0.00042 0.00071 -0.00125 -0.00111 -0.00125 -0.00056 -0.00042 -0.00056 0.00250 0.00271 0.00228 0.00137 0.00158 0.00115 -0.00061 -0.00037 -0.00026 -0.00099 -0.00075 -0.00064 -0.00069 -0.00046 -0.00034 0.00102 0.00116 0.00127 0.00095 0.00108 0.00120 0.00064 0.00078 0.00090 0.00028 -0.00003 0.00006 0.00030 -0.00002 0.00007 0.00027 -0.00005 0.00005 0.00076 0.00066 0.00060 0.00089 0.00079 0.00073 0.00091 0.00081 0.00075 -0.00051 -0.00073 -0.00062 -0.00064 -0.00086 -0.00075 -0.00078 -0.00100 -0.00090 0.00069 0.00090 0.00080 0.00092 0.00114 0.00104 0.00082 0.00103 0.00093 0.00177 0.00124 0.00206 0.00173 0.00120 0.00201 0.00176 0.00123 0.00204 0.00028 0.00033 -0.00028 -0.00178 -0.00005 0.00022 0.00003 0.00015 0.00010 0.00002 0.00008 0.00010 0.00001 0.00007 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00008 0.00027 0.00013 -0.00005 -0.00003 0.00003 -0.00004 -0.00002 -0.00007 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00017 -0.00010 -0.00032 -0.00028 -0.00045 0.00118 0.00034 -0.00024 0.00043 0.00010 -0.00043 0.00002 0.00013 0.00009 0.00012 -0.00010 0.00026 0.00007 0.00000 -0.00016 -0.00009 0.00008 -0.00003 -0.00001 -0.00014 0.00014 -0.00005 -0.00008 -0.00001 0.00002 0.00015 -0.00006 -0.00003 -0.00008 -0.00004 0.00005 -0.00004 0.00005 0.00006 0.00010 0.00006 0.00005 -0.00008 -0.00028 0.00017 -0.00010 0.00011 0.00001 0.00006 -0.00011 0.00004 -0.00009 0.00003 0.00007 0.00006 0.00009 -0.00016 -0.00030 0.00039 0.00034 -0.00003 -0.00028 -0.00004 -0.00002 0.00060 0.00061 -0.00037 -0.00035 -0.00033 -0.00130 -0.00128 -0.00101 -0.00135 -0.00133 -0.00106 -0.00145 -0.00142 -0.00116 0.00058 0.00042 0.00070 0.00090 0.00075 0.00103 0.00088 0.00072 0.00100 0.00066 0.00071 0.00083 -0.00009 -0.00004 0.00009 -0.00032 -0.00022 -0.00011 0.00011 0.00021 0.00032 0.00398 0.00397 0.00372 0.00326 0.00326 0.00300 -0.00047 -0.00033 -0.00024 -0.00086 -0.00072 -0.00063 -0.00059 -0.00045 -0.00037 0.00112 0.00120 0.00133 0.00119 0.00127 0.00141 0.00094 0.00102 0.00116 -0.00019 -0.00032 -0.00029 -0.00045 -0.00058 -0.00055 -0.00024 -0.00038 -0.00034 0.00185 0.00188 0.00175 0.00190 0.00193 0.00180 0.00165 0.00168 0.00155 -0.00015 -0.00027 -0.00019 -0.00023 -0.00035 -0.00027 -0.00029 -0.00041 -0.00033 0.00051 0.00063 0.00055 0.00055 0.00067 0.00059 0.00057 0.00069 0.00061 0.00138 0.00111 0.00146 0.00146 0.00119 0.00154 0.00146 0.00119 0.00154 3.09672 3.09697 3.66471 3.63850 2.83883 2.83891 2.79563 2.92577 2.91507 2.12391 2.92574 2.91505 2.12387 2.91121 2.09375 2.09262 2.91118 2.09263 2.09377 2.09771 2.09118 2.93187 2.08204 2.08190 2.08901 2.08800 2.08700 2.08903 2.08697 2.08798 2.08273 2.08278 2.07692 2.07642 2.07652 2.11732 1.86426 1.87455 1.86320 1.87389 1.85574 1.96759 2.00617 2.00677 1.90905 1.95958 1.91972 1.91407 1.86490 1.89409 1.90887 1.95965 1.91986 1.91381 1.86516 1.89407 1.95218 1.88863 1.89649 1.91685 1.92869 1.87906 1.95233 1.89649 1.88859 1.92866 1.91677 1.87906 1.91673 1.91172 1.92919 1.91173 1.92916 1.86458 1.98152 1.90862 1.90887 1.90003 1.90115 1.85971 1.92492 1.90535 1.98319 1.88578 1.88889 1.87272 1.92487 1.98295 1.90543 1.88929 1.88579 1.87255 1.88648 1.82034 1.82035 1.98337 1.98058 1.95600 1.82229 1.87044 1.87147 1.95484 1.95447 1.97916 -1.15794 0.95799 3.01255 1.13097 -3.03628 -0.98173 3.12749 -1.03976 1.01480 1.14399 -3.06288 -0.93238 -1.15925 0.91706 3.04757 3.13472 -1.07216 1.05835 -1.02796 3.12623 1.01519 2.90921 0.78022 -1.33083 1.02790 -3.12670 -1.01553 -2.90955 -0.78097 1.33020 1.16326 -0.96231 -2.99272 -1.16474 2.99286 0.96245 0.98017 -1.13355 3.11405 3.13628 1.02255 -1.01303 -1.09725 3.07221 1.03663 0.92630 2.99571 -1.19804 -1.19983 0.86957 2.95901 3.05203 -1.16175 0.92769 -0.98024 -3.11418 1.13345 -3.13615 1.01310 -1.02246 1.09739 -1.03654 -3.07210 -0.92416 1.20048 -2.99358 1.20161 -2.95693 -0.86781 -3.05010 -0.92545 1.16366 -0.94864 1.15153 -3.08174 1.14866 -3.03435 -0.98444 -3.06399 -0.96381 1.08610 0.94878 -1.15139 3.08188 3.06421 0.96404 -1.08587 -1.14851 3.03451 0.98460 -3.13094 1.14077 -1.12104 -1.00058 -3.01206 1.00931 1.02076 -0.99072 3.03066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000036 0.009890 0.002453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444514e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 2 3 13 14 5 6 10 7 11 15 8 12 16 9 17 18 9 19 20 21 22 13 23 24 25 26 27 28 29 30 31 32 33 34 35 1.6386 1.6387 1.9394 1.9263 1.5023 1.5022 1.4794 1.5482 1.5425 1.1239 1.5482 1.5425 1.1239 1.5405 1.108 1.1074 1.5405 1.1074 1.108 1.1101 1.1066 1.5513 1.1017 1.1017 1.1055 1.1049 1.1044 1.1055 1.1044 1.1049 1.1021 1.1022 1.0991 1.0988 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 13 5 5 6 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 4 4 4 13 13 23 5 5 5 25 25 26 6 6 6 28 28 29 1 1 1 10 10 31 1 1 1 33 33 34 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 13 14 13 14 14 6 10 10 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 121.3038 106.8199 107.4218 106.7699 107.3919 106.2582 112.7151 114.9589 114.9551 109.3749 112.3004 109.9906 109.6604 106.8459 108.5164 109.3757 112.2646 109.9955 109.6535 106.875 108.5275 111.8467 108.2125 108.6614 109.8354 110.4979 107.6653 111.8645 108.6619 108.2067 110.4952 109.8262 107.664 109.825 109.5355 110.5314 109.5362 110.5301 106.8296 113.5271 109.3525 109.3677 108.8684 108.9437 106.544 110.2961 109.1622 113.6282 108.0439 108.232 107.2963 110.2919 113.613 109.1691 108.245 108.0421 107.2982 108.1043 104.2756 104.2784 113.6408 113.4952 112.073 104.4106 107.1339 107.1924 112.0252 112.0027 113.4162 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 13 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 11 11 11 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 12 12 12 16 16 16 4 4 4 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 4 23 23 23 24 24 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 10 31 32 10 31 32 10 31 32 33 34 35 33 34 35 33 34 35 7 11 15 7 11 15 8 12 16 8 12 16 13 23 24 13 23 24 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 9 19 20 9 19 20 9 19 20 28 29 30 28 29 30 28 29 30 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 1 31 32 1 31 32 1 31 -66.2706 54.9622 172.6644 64.8771 -173.8902 -56.1879 179.2748 -59.4924 58.2098 65.5128 -175.5144 -53.4615 -66.4721 52.5008 174.5536 179.5558 -61.4714 60.5815 -58.9354 179.0793 58.1181 166.6906 44.7053 -76.2559 58.913 -179.1339 -58.1791 -166.7112 -44.7581 76.1968 66.4222 -55.3642 -171.6834 -66.9219 171.2916 54.9725 56.1864 -64.9292 178.4356 179.7445 58.6289 -58.0063 -62.8339 176.0506 59.4154 53.0091 171.5729 -68.7193 -68.8136 49.7501 169.4579 174.8145 -66.6217 53.0861 -56.153 -178.4109 64.9582 -179.6624 58.0797 -58.5512 62.89 -59.3678 -175.9987 -53.0564 68.675 -171.6198 68.7384 -169.5301 -49.825 -174.8524 -53.121 66.5841 -54.3444 65.9936 -176.5593 65.8265 -173.8356 -56.3884 -175.5368 -55.1989 62.2483 54.3315 -66.006 176.5471 175.5349 55.1974 -62.2495 -65.8374 173.8251 56.3782 -179.4686 65.2979 -64.3142 -57.413 -172.6464 57.7415 58.4013 -56.8321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.17749999999995 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5.225980 6.108245 4.768042 2.739149 2.187344 4.160657 2.845190 4.552188 4.256358 3.077823 1.105471 5.151656 4.091460 6.700615 3.102170 4.718195 2.595432 3.192420 5.652609 4.470851 4.832847 4.938860 2.465464 3.864899 0.000000 5.776794 6.956405 5.358694 3.466700 2.172351 4.665823 2.671033 4.931563 4.132697 3.981479 1.104903 5.973957 4.458772 6.837876 2.541579 4.864501 2.942005 2.407825 5.950933 5.166341 4.380368 4.788636 3.588533 4.991380 1.788728 0.000000 4.074327 5.315455 3.582162 2.909309 2.228175 4.286814 3.511440 5.084170 4.765459 2.738253 1.104418 5.322806 3.053581 5.240940 2.519871 4.458620 3.793720 3.708782 6.086976 5.346058 4.966816 5.660542 2.167670 3.763571 1.790464 1.779370 0.000000 5.248947 4.816915 6.101577 2.738671 4.160001 2.187284 4.550839 2.844356 4.255365 3.078227 5.151773 1.105476 4.100164 6.741944 4.717718 3.102245 4.468701 5.651332 3.192237 2.593668 4.832563 4.937456 3.860650 2.465456 5.007129 6.109797 5.482532 0.000000 4.103275 3.622696 5.322344 2.908031 4.286143 2.227976 5.083633 3.511348 4.765642 2.736600 5.322024 1.104413 3.064235 5.295512 4.458551 2.520009 5.344607 6.086714 3.709473 3.792754 4.967883 5.660559 3.759546 2.159689 5.481078 6.301459 5.361189 1.790610 0.000000 5.802652 5.399535 6.958479 3.466333 4.665821 2.172424 4.931905 2.671569 4.133528 3.980810 5.974227 1.104894 4.467878 6.890309 4.864201 2.541563 5.166134 5.951494 2.409020 2.941796 4.381772 4.789380 4.988367 3.583711 6.110275 6.816888 6.302160 1.788704 1.779381 0.000000 2.455647 2.981334 3.760180 2.896666 3.627194 2.934447 4.924077 4.434345 5.009014 2.234392 4.386968 3.171911 1.102115 3.181295 3.295324 2.504006 5.522039 5.620100 4.866970 5.068069 4.841670 6.100259 3.116787 2.545772 4.959349 5.243807 4.026348 3.937928 2.544066 3.887072 0.000000 2.455718 3.759721 2.990262 2.887202 2.917732 3.621161 4.417695 4.914347 4.994937 2.232644 3.153887 4.387500 1.102160 3.169434 2.487347 3.290043 5.052129 4.848691 5.612187 5.512687 4.827899 6.085765 2.547967 3.117009 3.921523 3.868464 2.527894 4.959623 4.031504 5.244167 1.828211 0.000000 2.443885 3.071862 3.079587 6.508095 6.982365 7.001423 8.505183 8.520887 8.965613 5.224119 6.931416 6.970873 4.010822 1.099067 6.627425 6.646896 9.007929 8.988763 9.014349 9.023713 8.762304 10.071090 5.331060 5.345278 7.424969 7.665051 5.995559 7.462830 6.043579 7.712132 4.154933 4.149687 0.000000 2.483018 3.785657 3.009267 5.697227 5.835146 6.240452 7.328467 7.657507 7.833700 4.655297 5.795276 6.594708 3.240802 1.098808 5.292649 5.739547 7.967757 7.656565 8.192690 8.286313 7.509607 8.930114 4.785576 5.129725 6.493950 6.369682 4.869907 7.210789 5.849597 7.342514 3.472101 2.930637 1.822392 0.000000 2.483884 3.018138 3.785303 5.700601 6.217316 5.861837 7.641123 7.352310 7.835357 4.657809 6.550717 5.851697 3.233522 1.098859 5.708653 5.314981 8.274173 8.162808 7.692133 7.995058 7.506869 8.933261 5.117817 4.807982 7.174662 7.288317 5.793971 6.550301 4.937398 6.435655 2.935124 3.444431 1.822193 1.836997 0.000000 1.0648081 0.3041343 0.2633240 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= 186 187 187 187 187 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 8515 NPrTT= 41397 LenC2= 7844 LenP2D= 25297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -995.201488124321 -995.243043577427 -0.041555453106 -995.693499600765 -0.450456023337 -995.736336290326 -0.042836689561 -995.810352522828 -0.074016232502 -995.810941285952 -0.000588763124 -995.811070757227 -0.000129471275 -995.811089227625 -0.000018470399 -995.811089786250 -0.000000558625 -995.811067261536 0.000022524714 -995.811067271660 -0.000000010124 -995.811067453166 -0.000000181506 -995.811067584175 -0.000000131009 -995.811067597097 -0.000000012923 -995.811067597304 -0.000000000207 -995.811067597331 -0.000000000027 -995.811067597353 -0.000000000021 -995.811067597 17 9.932584080195e+02 -4.628797676749e+03 1.494197062050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06649699e+00 -1.33204276e-02 2.03332567e+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 34 35 16 8 8 7 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 1 1 1 1 0.042466657 -0.000923553 0.119383984 -0.037365581 0.164016744 -0.085429577 -0.034961150 -0.162688674 -0.088740456 -0.001251801 -0.000076252 0.011499597 0.003769938 -0.001313438 -0.008911538 0.003767448 0.001466543 -0.008907403 -0.000380387 -0.001607216 0.002018294 -0.000388520 0.001561885 0.002027425 0.009579883 0.000036599 0.000417710 0.002388235 0.000048147 -0.024414913 -0.005413756 0.000400979 -0.001327121 -0.005385616 -0.000427086 -0.001324063 0.070059186 0.000386442 0.022056039 -0.039949970 -0.001045470 0.063335946 0.002228155 0.000516120 0.000698349 0.002236918 -0.000535290 0.000700816 -0.002538525 0.001051572 -0.000274557 -0.001504374 -0.001894464 0.001999153 -0.001519019 0.001863154 0.002022261 -0.002531565 -0.001056936 -0.000289919 -0.002374391 -0.000015952 0.001688618 0.001088348 0.000004822 -0.000143578 0.000490987 0.007504227 0.005250804 0.000545096 -0.007483723 0.005118697 0.002455871 0.002453880 -0.003861697 0.003517590 -0.004111335 0.004415874 -0.005403158 -0.002679824 0.001058194 0.002465932 -0.002387789 -0.003891653 -0.005456612 0.002622811 0.001089869 0.003490075 0.004079712 0.004458772 -0.009413549 0.002637195 -0.002633048 -0.009399407 -0.002771153 -0.002635236 0.000833552 0.000169377 -0.010114913 0.006931468 -0.005297129 -0.003277646 0.006922043 0.005495076 -0.003063084 0.164016744 0.030898837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.889750044294 -995.889782134862 -0.000032090568 -995.889776960097 0.000005174766 -995.889783070893 -0.000006110797 -995.889578484263 0.000204586630 -995.889577596131 0.000000888132 -995.889578731426 -0.000001135295 -995.889578740450 -0.000000009024 -995.889578785650 -0.000000045200 -995.889578787267 -0.000000001617 -995.889578787479 -0.000000000212 -995.889578787497 -0.000000000018 -995.889578787496 0.000000000001 -995.889578787 13 9.917924239867e+02 -4.557076962556e+03 1.459695227375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 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 -88.281630 -18.751159 -18.751122 -13.997019 -9.951029 -9.949680 -9.933507 -9.932738 -9.932709 -9.893998 -9.891680 -9.891674 -9.887197 -9.887143 -7.874008 -5.893743 -5.892015 -5.891123 -0.954712 -0.862766 -0.848093 -0.740589 -0.718296 -0.715792 -0.690704 -0.650482 -0.610658 -0.609337 -0.564746 -0.533067 -0.532426 -0.491479 -0.458403 -0.453097 -0.432155 -0.431495 -0.419460 -0.419259 -0.397088 -0.391117 -0.389035 -0.382888 -0.373110 -0.367776 -0.354983 -0.347343 -0.342403 -0.331413 -0.325435 -0.321251 -0.314504 -0.289391 -0.285757 -0.274273 -0.269278 -0.237429 -0.228784 -0.225018 -0.224547 -0.170919 -0.070411 -0.024847 -0.016424 0.017286 0.050914 0.070612 0.082717 0.087348 0.099446 0.109097 0.112245 0.119543 0.121521 0.124686 0.129668 0.130950 0.137212 0.145061 0.149532 0.152054 0.157880 0.159212 0.173787 0.177046 0.185193 0.187495 0.192398 0.194267 0.201684 0.208133 0.219245 0.223833 0.226831 0.235959 0.240609 0.242756 0.253190 0.255808 0.264943 0.282229 0.297935 0.312507 0.322558 0.327573 0.333075 0.346346 0.365808 0.366900 0.376112 0.378455 0.391454 0.407326 0.424569 0.426320 0.436396 0.448547 0.459295 0.465756 0.489087 0.506170 0.518098 0.549349 0.552851 0.560651 0.572856 0.610314 0.629482 0.646068 0.685709 0.687815 0.744709 0.747610 0.759170 0.793438 0.794508 0.837327 0.848719 0.852333 0.856501 0.869603 0.902313 0.916545 0.958081 0.967740 0.984441 0.994841 1.003407 1.025875 1.028751 1.051035 1.063654 1.069120 1.075578 1.102597 1.125462 1.126450 1.138064 1.152219 1.163308 1.188948 1.189878 1.203390 1.225303 1.249016 1.293492 1.296248 1.347207 1.368641 1.451806 1.470068 1.480627 1.618982 5.071882 5.106967 5.174332 7.309628 22.459494 22.500628 22.526089 22.571186 22.594326 22.634044 22.647932 22.648665 22.681380 22.689207 31.555933 41.414075 41.441258 191.541722 121.098117 29.119962 29.119976 22.049073 15.954873 15.954403 15.957602 15.959732 15.960393 15.957907 15.956742 15.957180 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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 H 1S 2S 16 H 1S 2S 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 H 1S|2S|16 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S 0.74104 1.22738 0.97750 1.00607 1.13900 0.59276 1.79799 1.79640 1.79693 0.20999 0.20796 0.20963 0.70305 0.70416 0.69334 0.52899 0.25487 0.46048 1.13287 0.85895 0.97541 1.02700 1.23031 0.87383 1.15338 0.52014 0.32817 0.47274 1.13287 0.85895 0.97537 1.02708 1.23288 0.88060 1.14406 0.52181 0.33241 0.46728 1.15941 0.83085 0.82650 0.79042 0.93393 0.90155 1.16584 0.12432 0.05693 0.31820 1.17440 0.81413 0.73175 0.53837 0.87929 0.80858 0.88571 0.04171 -0.00468 0.13216 1.17440 0.81413 0.73179 0.53813 0.87937 0.80913 0.88508 0.04128 -0.00466 0.13209 1.17430 0.81417 0.72391 0.62491 0.85474 0.88891 0.91558 0.07500 0.13765 0.18368 1.17430 0.81417 0.72392 0.62480 0.85473 0.88863 0.91587 0.07497 0.13722 0.18407 1.17429 0.81423 0.72196 0.63218 0.90710 0.85718 0.89540 0.20632 0.06170 0.16475 1.17429 0.81420 0.72726 0.67354 0.78345 0.98938 0.87369 0.03849 0.18753 0.12510 1.17423 0.81427 0.72300 0.71800 0.91971 0.87973 0.91494 0.21570 0.17923 0.22002 1.17423 0.81427 0.72304 0.71786 0.91954 0.87952 0.91524 0.21572 0.17899 0.22070 1.17444 0.81402 0.73094 0.75557 0.73440 0.95528 0.92268 0.09491 0.31395 0.14909 1.17433 0.81425 0.73451 0.78483 0.90293 0.96264 0.81512 0.21731 0.20056 0.12952 0.51446 0.31656 0.51446 0.31609 0.51118 0.28371 0.51433 0.29734 0.51432 0.29729 0.51119 0.28379 0.51340 0.29762 0.51492 0.26724 0.51347 0.20677 0.51363 0.20740 0.50784 0.26111 0.51008 0.27243 0.51264 0.25866 0.50784 0.26112 0.51267 0.25900 0.51007 0.27232 0.50799 0.21604 0.50809 0.21657 0.50032 0.20519 0.50217 0.23781 0.50219 0.23819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N 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 H H H H 0.952443 -0.572791 -0.573303 -0.107955 -0.001421 -0.000728 -0.392830 -0.392679 -0.435101 -0.386922 -0.758821 -0.759101 -0.645281 -0.735995 0.168978 0.169445 0.205103 0.188333 0.188386 0.205021 0.188983 0.217843 0.279764 0.278968 0.231049 0.217493 0.228697 0.231037 0.228332 0.217605 0.275964 0.275340 0.294496 0.260024 0.259624 0.00000 1.13488312e+00 -1.92586780e-02 2.13546075e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8846 -0.0490 5.4278 6.1469 -101.4495 -100.3193 -94.7507 0.3055 -17.1732 -0.2668 -2.6096 -1.4795 4.0892 0.3055 -17.1732 -0.2668 76.0122 3.0512 -0.9635 52.7732 -0.7892 66.2319 15.0410 1.0894 7.6740 0.9503 -4082.2705 -1143.4524 -415.5511 -1.3870 -245.9912 -10.8909 -1.6531 -17.4558 -0.7703 -981.3031 -762.3671 -257.3832 -3.2041 -25.5981 -3.8335 0 -995.8895788 3.707E-9 5.417E-5 -1.9402029,-1.0999824,3.0401853,0.2271457,-12.767857,-0.1983527 C01 [X(C10H21N1O2S1)] 1.1348831 -0.0192587 2.1354607 @ 0.000037443 0.000051895 0.000169060 -0.000035065 -0.000025512 0.000026482 -0.000037777 -0.000004132 -0.000006080 -0.000031295 -0.000011632 -0.000064436 0.000017819 -0.000006497 0.000068776 0.000002330 0.000025799 0.000080582 0.000014909 -0.000026965 0.000020706 0.000010039 0.000042951 0.000016296 0.000103731 0.000001048 -0.000000481 0.000112164 -0.000094675 -0.000029877 -0.000095142 -0.000074775 -0.000124669 -0.000058050 0.000125654 -0.000066305 -0.000190613 0.000031414 -0.000091125 0.000132581 -0.000012147 -0.000220783 0.000016321 0.000002927 -0.000031423 0.000029017 0.000015222 -0.000034558 -0.000003288 0.000008159 0.000007871 -0.000003218 -0.000003148 -0.000031440 -0.000006950 0.000007636 -0.000032746 -0.000005160 -0.000005118 0.000007292 -0.000016993 -0.000002689 -0.000021429 -0.000044503 0.000002823 0.000011491 -0.000032253 -0.000090144 -0.000001459 -0.000011440 -0.000017416 0.000025126 0.000004784 0.000027512 0.000044935 -0.000017843 -0.000010610 -0.000004440 0.000036780 0.000021267 -0.000001223 0.000002484 -0.000043838 0.000040370 0.000067991 0.000022433 0.000057441 -0.000021632 0.000018871 0.000001036 0.000016252 0.000018525 0.000051157 0.000020434 0.000012865 0.000048415 0.000028736 -0.000009986 0.000017179 -0.000015689 0.000043624 0.000036734 -0.000026904 -0.000041337 0.000031526 198.17749999999995 AuxInfo=1/0/N:11,12,14,9,7,8,10,13,5,6,4,2,3,1/E:(1,2)(5,6)(9,10)(12,13)/CRV:12.1,13.1/rA:35SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s7s8;s4;s5;s6;s1s10;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264815 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:11,12,14,9,7,8,10,13,5,6,4,2,3,1/E:(1,2)(5,6)(9,10)(12,13)/CRV:12.1,13.1/rA:35SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s7s8;s4;s5;s6;s1s10;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32636.inp" -scrdir="/scratch/" chk=000264815-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 000264815 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 32 16 16 14 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000055 0.100128 0.029102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.710469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.6997419862 190 432 190 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.17749999999995 AuxInfo=1/0/N:11,12,14,9,7,8,10,13,5,6,4,2,3,1/E:(1,2)(5,6)(9,10)(12,13)/CRV:12.1,13.1/rA:35SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s7s8;s4;s5;s6;s1s10;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638563 0.000000 1.638673 2.856629 0.000000 4.215572 4.706056 4.685318 0.000000 4.872733 5.741645 5.062631 1.502270 0.000000 4.884136 5.090221 5.732573 1.502173 2.501233 0.000000 6.380445 7.124141 6.576201 2.489339 1.548176 2.950165 0.000000 6.389220 6.606198 7.108923 2.489285 2.949925 1.548192 2.521114 0.000000 6.911736 7.450288 7.429404 2.942962 2.558328 2.558600 1.540512 1.540499 0.000000 2.835123 3.340314 3.323931 1.479366 2.514142 2.514006 3.835958 3.835925 4.394704 0.000000 4.873138 5.944075 4.549195 2.528813 1.542536 3.876587 2.526499 4.374046 3.909025 2.910138 0.000000 4.896536 4.590150 5.942830 2.528194 3.876260 1.542524 4.373690 2.526396 3.909107 2.909620 5.056410 0.000000 1.939432 2.878439 2.877602 2.535232 3.129718 3.134547 4.591548 4.594780 5.012888 1.551333 3.554823 3.563842 0.000000 1.926350 2.878508 2.878048 5.626020 6.043117 6.064953 7.544691 7.562222 7.952942 4.451287 6.117922 6.162224 3.092596 0.000000 4.780542 5.793142 5.123296 2.162042 1.123912 2.752008 2.160679 3.320736 2.790280 2.923202 2.178013 4.183628 2.957463 5.614203 0.000000 4.791511 5.141344 5.791076 2.162011 2.752533 1.123900 3.321971 2.161075 2.791545 2.922634 4.183882 2.178142 2.962011 5.637170 2.523488 0.000000 6.749179 7.373427 6.813215 2.752770 2.167182 3.363616 1.107972 2.810296 2.181539 4.045237 2.729598 4.563023 5.097018 8.113921 3.074542 4.016608 0.000000 6.998229 7.911817 7.062978 3.441801 2.172615 3.948210 1.107372 3.489911 2.189562 4.661305 2.731200 5.424738 5.238366 8.016174 2.464613 4.128471 1.788441 0.000000 7.012010 7.095196 7.902469 3.441737 3.947887 2.172640 3.489897 1.107378 2.189522 4.661264 5.424909 2.731691 5.243239 8.044578 4.126987 2.464762 3.833158 4.344569 0.000000 6.758114 6.848934 7.353487 2.752904 3.363639 2.167126 2.810254 1.107980 2.181415 4.045426 4.564066 2.728736 5.100278 8.131241 4.015769 3.074753 2.645669 3.833081 1.788437 0.000000 6.915471 7.553388 7.538084 3.382696 2.850514 2.850955 2.179241 2.179238 1.110067 4.701349 4.250608 4.251346 4.976313 7.702650 2.622117 2.623710 3.095518 2.493858 2.493809 3.095431 0.000000 7.996029 8.493271 8.469977 3.936407 3.519345 3.519528 2.189440 2.189413 1.106643 5.411054 4.711176 4.711049 6.109385 9.059561 3.806481 3.807650 2.505113 2.552365 2.552305 2.504879 1.779956 0.000000 2.952373 3.648277 2.854462 2.117177 2.732842 3.446097 4.067495 4.581243 4.945501 1.101701 2.505056 3.896355 2.173894 4.678985 3.295917 3.912293 4.115202 4.770564 5.515013 4.647545 5.335999 5.902627 0.000000 2.963023 2.884516 3.639663 2.117383 3.446785 2.730050 4.582251 4.066418 4.944967 1.101716 3.899598 2.500800 2.174882 4.694884 3.911463 3.290835 4.649750 5.516012 4.768493 4.115883 5.334311 5.902541 1.766002 0.000000 5.225980 6.108245 4.768043 2.739148 2.187344 4.160657 2.845190 4.552188 4.256357 3.077823 1.105471 5.151656 4.091460 6.700616 3.102170 4.718195 2.595431 3.192419 5.652609 4.470851 4.832846 4.938859 2.465464 3.864899 0.000000 5.776793 6.956405 5.358694 3.466701 2.172352 4.665823 2.671033 4.931564 4.132697 3.981479 1.104903 5.973958 4.458772 6.837877 2.541579 4.864501 2.942005 2.407826 5.950933 5.166341 4.380368 4.788636 3.588533 4.991380 1.788728 0.000000 4.074327 5.315454 3.582162 2.909308 2.228175 4.286814 3.511440 5.084170 4.765458 2.738253 1.104418 5.322806 3.053581 5.240940 2.519870 4.458620 3.793719 3.708782 6.086975 5.346058 4.966816 5.660540 2.167670 3.763570 1.790464 1.779370 0.000000 5.248947 4.816915 6.101577 2.738671 4.160000 2.187284 4.550839 2.844357 4.255365 3.078226 5.151774 1.105476 4.100165 6.741944 4.717719 3.102246 4.468701 5.651332 3.192237 2.593668 4.832563 4.937455 3.860650 2.465456 5.007129 6.109797 5.482532 0.000000 4.103274 3.622695 5.322343 2.908031 4.286142 2.227975 5.083633 3.511348 4.765641 2.736599 5.322024 1.104414 3.064235 5.295512 4.458551 2.520008 5.344606 6.086714 3.709473 3.792755 4.967883 5.660559 3.759545 2.159688 5.481077 6.301459 5.361188 1.790611 0.000000 5.802653 5.399535 6.958479 3.466334 4.665821 2.172424 4.931905 2.671570 4.133528 3.980810 5.974228 1.104893 4.467879 6.890310 4.864202 2.541563 5.166134 5.951494 2.409020 2.941796 4.381772 4.789379 4.988367 3.583711 6.110275 6.816889 6.302159 1.788704 1.779381 0.000000 2.455647 2.981334 3.760180 2.896666 3.627194 2.934446 4.924078 4.434345 5.009014 2.234393 4.386968 3.171912 1.102115 3.181295 3.295324 2.504007 5.522039 5.620100 4.866971 5.068069 4.841669 6.100258 3.116787 2.545772 4.959349 5.243807 4.026348 3.937928 2.544065 3.887073 0.000000 2.455718 3.759721 2.990263 2.887202 2.917732 3.621161 4.417695 4.914346 4.994936 2.232644 3.153887 4.387501 1.102159 3.169435 2.487347 3.290043 5.052128 4.848691 5.612186 5.512686 4.827898 6.085764 2.547967 3.117009 3.921522 3.868464 2.527894 4.959623 4.031503 5.244167 1.828212 0.000000 2.443885 3.071862 3.079587 6.508095 6.982365 7.001423 8.505183 8.520888 8.965613 5.224119 6.931417 6.970873 4.010822 1.099067 6.627426 6.646896 9.007929 8.988764 9.014350 9.023713 8.762304 10.071090 5.331060 5.345278 7.424969 7.665052 5.995560 7.462830 6.043578 7.712133 4.154933 4.149688 0.000000 2.483019 3.785657 3.009267 5.697227 5.835145 6.240451 7.328467 7.657507 7.833699 4.655297 5.795276 6.594708 3.240801 1.098809 5.292649 5.739547 7.967756 7.656565 8.192690 8.286313 7.509607 8.930113 4.785575 5.129725 6.493950 6.369681 4.869907 7.210789 5.849596 7.342514 3.472101 2.930637 1.822392 0.000000 2.483885 3.018138 3.785303 5.700601 6.217316 5.861836 7.641123 7.352311 7.835356 4.657810 6.550717 5.851698 3.233522 1.098859 5.708653 5.314981 8.274173 8.162808 7.692133 7.995058 7.506868 8.933260 5.117816 4.807982 7.174662 7.288317 5.793972 6.550302 4.937398 6.435655 2.935124 3.444431 1.822193 1.836997 0.000000 C10H21NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.17749999999995 AuxInfo=1/0/N:11,12,14,9,7,8,10,13,5,6,4,2,3,1/E:(1,2)(5,6)(9,10)(12,13)/CRV:12.1,13.1/rA:35SO1O1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s6;s7s8;s4;s5;s6;s1s10;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0648081 0.3041343 0.2633240 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= 8515 NPrTT= 41397 LenC2= 7844 LenP2D= 25297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -995.235905131099 -995.408638425382 -0.172733294284 -995.532918915595 -0.124280490213 -994.344198394558 1.188720521037 -995.828245691458 -1.484047296900 -995.876135201934 -0.047889510477 -995.889280893004 -0.013145691070 -995.889253126469 0.000027766535 -995.889737674555 -0.000484548086 -995.889783086621 -0.000045412065 -995.889577002026 0.000206084595 -995.889576599342 0.000000402685 -995.889577383142 -0.000000783800 -995.889577371656 0.000000011486 -995.889577419225 -0.000000047569 -995.889577422801 -0.000000003576 -995.889577423608 -0.000000000807 -995.889577423629 -0.000000000021 -995.889577423600 0.000000000029 -995.889577424 19 9.917924304478e+02 -4.557076995372e+03 1.459695245514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123635. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.80D-15 1.00D-09 XBig12= 2.43D+02 7.40D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.80D-15 1.00D-09 XBig12= 2.44D+02 5.96D+00. 105 vectors produced by pass 2 Test12= 7.80D-15 1.00D-09 XBig12= 3.97D-01 1.65D-01. 105 vectors produced by pass 3 Test12= 7.80D-15 1.00D-09 XBig12= 8.06D-05 2.14D-03. 50 vectors produced by pass 4 Test12= 7.80D-15 1.00D-09 XBig12= 5.32D-09 6.45D-06. 5 vectors produced by pass 5 Test12= 7.80D-15 1.00D-09 XBig12= 2.93D-13 9.29D-08. 3 vectors produced by pass 6 Test12= 7.80D-15 1.00D-09 XBig12= 1.77D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 478 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.009 0.038 145.899 -3.732 -0.012 121.591 271.819 -0.379 292.968 -0.790 0.544 238.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2117.800S Mon Mar 5 23:21:40 2018 -88.28163 -18.75116 -18.75112 -13.99702 -9.95103 -9.94968 -9.93351 -9.93274 -9.93271 -9.89400 -9.89168 -9.89167 -9.88720 -9.88714 -7.87401 -5.89374 -5.89201 -5.89112 -0.95471 -0.86277 -0.84809 -0.74059 -0.71830 -0.71579 -0.69070 -0.65048 -0.61066 -0.60934 -0.56475 -0.53307 -0.53243 -0.49148 -0.45840 -0.45310 -0.43216 -0.43150 -0.41946 -0.41926 -0.39709 -0.39112 -0.38903 -0.38289 -0.37311 -0.36778 -0.35498 -0.34734 -0.34240 -0.33141 -0.32543 -0.32125 -0.31450 -0.28939 -0.28576 -0.27427 -0.26928 -0.23743 -0.22878 -0.22502 -0.22455 -0.17092 -0.07041 -0.02485 -0.01642 0.01729 0.05091 0.07061 0.08272 0.08735 0.09945 0.10910 0.11224 0.11954 0.12152 0.12469 0.12967 0.13095 0.13721 0.14506 0.14953 0.15205 0.15788 0.15921 0.17379 0.17705 0.18519 0.18749 0.19240 0.19427 0.20168 0.20813 0.21925 0.22383 0.22683 0.23596 0.24061 0.24276 0.25319 0.25581 0.26494 0.28223 0.29793 0.31251 0.32256 0.32757 0.33308 0.34635 0.36581 0.36690 0.37611 0.37846 0.39145 0.40733 0.42457 0.42632 0.43640 0.44855 0.45930 0.46576 0.48909 0.50617 0.51810 0.54935 0.55285 0.56065 0.57286 0.61031 0.62948 0.64607 0.68571 0.68781 0.74471 0.74761 0.75917 0.79344 0.79451 0.83733 0.84872 0.85233 0.85650 0.86960 0.90231 0.91654 0.95808 0.96774 0.98444 0.99484 1.00341 1.02588 1.02875 1.05103 1.06365 1.06912 1.07558 1.10260 1.12546 1.12645 1.13806 1.15222 1.16331 1.18895 1.18988 1.20339 1.22530 1.24902 1.29349 1.29625 1.34721 1.36864 1.45181 1.47007 1.48063 1.61898 5.07188 5.10697 5.17433 7.30963 22.45949 22.50063 22.52609 22.57119 22.59433 22.63404 22.64793 22.64866 22.68138 22.68921 31.55593 41.41408 41.44126 191.54172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N 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 H H H H 0.952447 -0.572793 -0.573303 -0.107958 -0.001416 -0.000730 -0.392831 -0.392678 -0.435101 -0.386916 -0.758825 -0.759097 -0.645282 -0.735995 0.168979 0.169443 0.205103 0.188333 0.188386 0.205020 0.188982 0.217843 0.279762 0.278969 0.231049 0.217495 0.228696 0.231036 0.228332 0.217604 0.275965 0.275338 0.294496 0.260023 0.259624 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 S O O N C C C C C C C C C C 0.952447 -0.572793 -0.573303 -0.107958 0.167563 0.168713 0.000606 0.000728 -0.028275 0.171814 -0.081585 -0.082125 -0.093979 0.078147 0.00000 1.13409574e+00 -2.15492777e-02 2.13585959e+00 1.85008505e+02 3.84570941e-02 1.45899219e+02 -3.73245814e+00 -1.18032506e-02 1.21590571e+02 -17.3244 -12.4479 -8.1360 -0.0011 0.0011 0.0022 4.5931 13.3868 62.3804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.3358 6.6229 61.7804 93.8882 99.8226 128.0106 135.9897 146.9695 185.4245 217.9443 249.1643 253.4397 264.6860 276.7104 303.8902 325.7280 331.1767 361.4791 397.8254 407.8122 410.0282 425.3982 495.6927 500.4272 535.0642 574.5346 612.5134 698.5555 770.9302 788.4246 826.7551 831.1242 853.5902 874.1545 903.7292 934.2798 936.0172 942.3543 960.6340 985.0883 985.8650 1013.8749 1035.5132 1071.1137 1071.7120 1079.8013 1100.4879 1131.3106 1160.1932 1165.8996 1209.4641 1215.2005 1216.0068 1233.8679 1270.1083 1284.0546 1305.3884 1305.7624 1316.4162 1325.1480 1344.9112 1357.0402 1358.1779 1362.9174 1368.3961 1390.2465 1391.0664 1398.9699 1407.4036 1422.7335 1446.5824 1454.4305 1468.2645 1471.7508 1479.3927 1481.3760 1487.9645 1512.1209 2807.3722 2815.2916 2966.4889 2979.6907 2980.0635 2983.5761 2984.4825 3025.9506 3030.7137 3036.6189 3040.3377 3049.7741 3051.0937 3077.1704 3078.8089 3082.8525 3083.1512 3100.0216 3131.7438 3176.6444 3180.0704 4.6016 4.8496 3.2763 3.5139 3.3767 5.4905 1.0370 2.2333 3.0078 3.5521 1.5005 1.9233 1.8593 1.6558 2.2802 3.3090 3.4858 4.1974 2.2092 2.8242 3.1429 2.5192 2.2456 4.3393 2.0850 7.3286 3.6245 2.7589 1.2611 10.7519 1.9343 2.0075 1.5025 2.6972 2.4238 1.8345 1.6100 1.2850 1.5553 1.6550 2.5654 1.3988 1.7896 2.4952 1.7893 1.6975 3.1090 1.9207 2.4620 1.3647 2.3330 1.5320 1.3455 1.5442 1.2455 1.1403 1.2394 1.4132 1.2439 1.2059 1.4487 1.3544 1.4996 1.4623 1.2777 1.1807 1.2041 1.1122 1.0606 1.0560 1.0920 1.0902 1.0553 1.0911 1.0545 1.0596 1.0453 1.0608 1.0812 1.0796 1.0619 1.0550 1.0562 1.0402 1.0422 1.0245 1.0962 1.0550 1.1030 1.1035 1.0592 1.0997 1.0987 1.0996 1.0994 1.1028 1.1104 1.1069 1.1081 0.0004 0.0001 0.0074 0.0182 0.0198 0.0530 0.0113 0.0284 0.0609 0.0994 0.0549 0.0728 0.0767 0.0747 0.1241 0.2069 0.2253 0.3231 0.2060 0.2767 0.3113 0.2686 0.3251 0.6402 0.3517 1.4253 0.8012 0.7932 0.4416 3.9378 0.7790 0.8170 0.6450 1.2143 1.1663 0.9435 0.8311 0.6723 0.8456 0.9462 1.4691 0.8472 1.1306 1.6867 1.2108 1.1661 2.2184 1.4484 1.9526 1.0930 2.0107 1.3329 1.1722 1.3851 1.1838 1.1077 1.2443 1.4196 1.2700 1.2476 1.5439 1.4696 1.6298 1.6003 1.4096 1.3446 1.3729 1.2824 1.2378 1.2593 1.3463 1.3587 1.3404 1.3924 1.3598 1.3700 1.3635 1.4291 5.0206 5.0414 5.5059 5.5188 5.5266 5.4555 5.4696 5.5271 5.9325 5.7316 6.0070 6.0470 5.8096 6.1351 6.1363 6.1571 6.1573 6.2442 6.4164 6.5809 6.6025 1.5192 4.2326 2.5138 6.8331 0.5266 5.9732 0.1307 0.0303 1.4434 0.0120 0.5212 12.4061 0.5350 1.4307 12.7354 10.9930 1.5933 33.3750 0.0284 0.1708 0.3113 0.3353 2.6999 4.3811 2.0927 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