Gaussian 09 GINC-KIMIK2064 CBGUSER 000264750 EM64L-G09RevD.01 6-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 370.31459999999987 0 1 AuxInfo=1/0/N:22,21,23,20,19,17,18,15,14,13,16,12,9,10,11,7,8,6,4,5,1,3,2/E:(14,15)(16,17)/CRV:7.3,13.1,14.1,15.1,16.1,17.1/rA:44SSSOOOO1O1O1O1O1NCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s2;s2;;s3;s3;;s5;s12s13;s4s13;s1s4s14;s6s15;s9s12;s1;s2;s18;s19;s3;s13;s14;s15;s16;s17;s17;s12;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26568.inp" -scrdir="/scratch/" chk=000264750.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264750 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 32 32 32 16 16 16 16 16 16 16 16 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 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 2 3 3 3 3 4 4 5 6 9 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 19 5 7 8 20 6 10 11 23 15 16 13 17 18 14 18 30 14 15 24 16 25 17 26 27 28 29 21 22 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.8296 1.8318 1.6913 1.4493 1.4323 1.7272 1.6955 1.4554 1.4325 1.715 1.45 1.4279 1.4354 1.4316 1.2238 1.4701 1.3987 1.0323 1.5533 1.5438 1.1185 1.5522 1.1276 1.541 1.115 1.1088 1.106 1.1098 1.5007 1.5122 1.1047 1.1124 1.1073 1.1035 1.103 1.1001 1.1009 1.0984 1.0987 1.0992 1.0995 1.1236 1.0999 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 5 5 5 7 7 8 6 6 6 10 10 11 15 2 3 14 14 18 5 5 5 14 14 15 12 12 12 13 13 16 4 4 4 13 13 17 1 1 1 4 4 14 6 6 6 15 15 28 9 9 12 1 1 1 22 22 31 2 2 2 33 33 34 18 18 18 36 36 37 19 19 19 39 39 40 3 3 3 42 42 43 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 7 8 20 8 20 20 10 11 23 11 23 23 16 13 17 18 30 30 14 15 24 15 24 24 13 16 25 16 25 25 13 17 26 17 26 26 4 14 27 14 27 27 15 28 29 28 29 29 12 21 21 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 102.1321 105.9391 107.2269 98.1485 119.0299 111.7991 112.2132 103.9735 107.734 99.0744 118.8161 112.0929 112.6724 110.9239 117.963 118.7685 119.9755 116.7752 121.3567 105.1069 110.8511 108.3588 105.4925 112.6105 114.0642 109.6629 114.3111 108.9235 104.7277 110.0147 109.1091 106.6955 106.3291 104.0428 113.6591 113.2674 111.9638 105.0375 112.5641 111.4789 108.3495 105.1842 113.5326 108.3613 112.2774 104.839 111.9972 110.3146 108.8158 120.8025 124.1134 115.0536 106.2271 109.7082 109.6492 111.767 111.8236 107.6578 112.9418 113.6329 113.6917 104.8477 104.9067 105.9747 111.3642 110.1669 112.8008 107.3484 107.3773 107.5462 112.3217 112.3589 110.675 107.3303 106.8599 106.9799 113.0227 114.5453 114.1696 104.2145 103.8934 105.9114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 19 16 16 16 7 8 20 5 5 5 7 7 7 8 8 8 10 11 23 6 6 6 10 10 10 11 11 11 16 16 16 15 15 15 2 2 2 3 3 3 18 18 18 30 30 30 14 14 30 30 5 5 5 15 15 15 24 24 24 5 5 5 14 14 14 24 24 24 12 12 12 13 13 13 25 25 25 4 4 4 13 13 13 26 26 26 9 9 9 12 12 12 1 1 1 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 19 19 19 5 5 5 20 20 20 20 20 20 20 20 20 6 6 6 23 23 23 23 23 23 23 23 23 15 15 15 16 16 16 13 13 13 17 17 17 14 14 14 14 14 14 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 4 14 27 22 31 32 13 13 13 33 34 35 33 34 35 33 34 35 17 17 17 42 43 44 42 43 44 42 43 44 13 17 26 1 14 27 14 15 24 15 28 29 13 16 25 13 16 25 9 21 9 21 12 16 25 12 16 25 12 16 25 4 17 26 4 17 26 4 17 26 1 4 27 1 4 27 1 4 27 6 28 29 6 28 29 6 28 29 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 138.5446 -103.7692 25.1437 176.4297 -62.6059 55.4303 41.426 -86.666 156.959 3.1461 122.4176 -116.246 114.0038 -126.7247 -5.3883 -109.2887 9.9828 131.3192 37.2884 -89.6571 152.8979 -53.8805 -173.0485 64.5877 55.312 -63.856 173.7802 -167.5219 73.3101 -49.0537 20.5199 -101.1103 140.5286 105.452 -15.0597 -136.788 -168.2029 78.2888 -47.5945 -111.4118 12.8142 130.7904 -166.2438 76.5202 -45.7981 29.1985 -88.0375 149.6442 6.2706 -175.6582 170.1073 -11.8216 128.1843 -108.7254 8.4037 -114.5958 8.4946 125.6236 10.4203 133.5106 -109.3603 95.8853 -147.2512 -17.9883 -17.3792 99.4843 -131.2527 -141.4846 -24.6212 104.6418 7.6621 123.373 -120.1763 -112.3722 3.3387 119.7895 129.8791 -114.41 2.0407 -179.5733 56.0336 -65.3301 63.3497 -61.0433 177.5929 -66.5698 169.0371 47.6733 -110.8893 8.1077 128.2918 71.1119 -169.8912 -49.7071 -60.7678 60.3679 179.8886 179.602 -59.2623 60.2584 58.8225 179.9583 -60.521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 18528 NPrTT= 90643 LenC2= 15760 LenP2D= 46709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.72D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00156 0.00300 0.00379 0.00498 0.00599 0.00689 0.00907 0.01109 0.01232 0.01358 0.01614 0.01728 0.01914 0.02028 0.03176 0.03421 0.03859 0.04063 0.04431 0.04819 0.05268 0.05408 0.05476 0.05607 0.05698 0.05743 0.05824 0.06017 0.06093 0.06799 0.07021 0.07059 0.07082 0.07103 0.07219 0.07386 0.07655 0.07749 0.08436 0.08715 0.08902 0.09478 0.10794 0.11262 0.11376 0.11464 0.11654 0.13023 0.13621 0.14271 0.14399 0.15555 0.15780 0.15924 0.15969 0.15982 0.16001 0.16003 0.16010 0.16056 0.16068 0.16115 0.16129 0.16354 0.16429 0.17656 0.19167 0.19280 0.19655 0.20632 0.21113 0.21935 0.22646 0.22998 0.23555 0.23875 0.24300 0.24705 0.25023 0.25317 0.25602 0.26408 0.27020 0.28512 0.29061 0.30407 0.30939 0.31262 0.31430 0.31866 0.32119 0.32153 0.32366 0.32634 0.32719 0.32916 0.33040 0.33163 0.33305 0.33318 0.33397 0.33419 0.33623 0.33688 0.33717 0.33757 0.33785 0.33849 0.33900 0.35267 0.36098 0.36394 0.37020 0.39354 0.39560 0.39752 0.42452 0.46413 0.52051 0.64772 0.92152 0.95597 0.99552 1.04026 1.32686 RFO step: Lambda=-1.78534223D-07. 1 2 3 0.00201332 0.00000218 0.00000000 0.00000118 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.60371 3.60674 3.56529 3.07802 3.05302 3.57875 3.55461 3.08382 3.04420 3.57723 2.79588 2.77073 2.79676 2.79995 2.40809 2.75348 2.61034 1.94542 2.93649 2.91326 2.08624 3.00072 2.08859 2.92513 2.08222 2.07873 2.09469 2.08331 2.87549 2.89914 2.08532 2.08395 2.07497 2.07622 2.07320 2.08645 2.08506 2.08387 2.08714 2.08770 2.08994 2.08377 2.07704 2.07600 1.72060 1.88260 1.94971 1.64638 2.07886 1.92625 1.93112 1.86999 1.94311 1.65596 2.06743 1.93339 1.94856 1.88707 1.96397 2.00652 2.09343 2.07048 2.10977 1.84442 1.95481 1.89718 1.84002 1.94701 1.97602 1.93928 2.04296 1.88000 1.82658 1.91629 1.85515 1.82948 1.91074 1.86138 1.97100 1.96167 1.92351 1.95372 2.01203 1.84027 1.84728 1.86607 1.94099 1.90389 1.93866 1.86227 1.93822 1.92677 1.89265 2.11874 2.14270 2.02174 1.90423 1.87547 1.86222 1.94610 1.94653 1.92584 1.84466 1.85112 1.84795 1.96842 1.96430 1.97414 1.90112 1.90685 1.97429 1.87320 1.89846 1.90724 1.93942 1.94959 1.91399 1.89034 1.88387 1.88460 1.84967 1.84257 1.83580 1.98769 1.96515 1.96726 2.28447 -1.88610 0.26173 3.01366 -1.15707 0.90845 0.71399 -1.60251 2.68662 0.98933 3.08308 -1.09813 2.92441 -1.26503 0.83695 -1.02039 1.07336 -3.10785 0.63922 -1.64676 2.62031 -1.03560 3.13341 1.04938 0.89147 -1.22270 2.97645 -3.04719 1.12182 -0.96222 0.60906 -1.50984 2.69250 1.72712 -0.47829 -2.54905 -2.81414 1.47429 -0.72221 -1.97525 0.16682 2.22641 -2.85465 1.33216 -0.75511 0.43335 -1.66302 2.53289 0.04396 -3.09654 3.03579 -0.10471 2.18786 -1.87488 0.10995 -2.02262 0.19783 2.18266 0.12899 2.34944 -1.94892 1.51309 -2.69128 -0.50174 -0.48437 1.59444 -2.49920 -2.61740 -0.53858 1.65095 0.14445 2.31390 -1.94891 -2.01064 0.15881 2.17919 2.24490 -1.86883 0.15154 -3.04837 1.09249 -1.00738 1.20370 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0.00015 0.00003 -0.00023 0.00008 0.00007 -0.00010 0.00006 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00005 -0.00015 0.00010 -0.00003 0.00008 -0.00005 0.00071 0.00083 0.00087 0.00142 0.00133 0.00122 -0.00149 -0.00155 -0.00163 0.00126 0.00129 0.00124 0.00112 0.00116 0.00111 0.00106 0.00110 0.00105 -0.00063 -0.00085 -0.00098 0.00020 0.00028 0.00036 -0.00012 -0.00003 0.00005 -0.00008 0.00001 0.00009 0.00038 0.00044 0.00060 0.00003 -0.00007 0.00003 0.00070 0.00076 0.00084 -0.00023 -0.00041 -0.00025 0.00145 0.00144 0.00164 0.00040 0.00040 0.00060 -0.00080 -0.00058 0.00029 0.00052 0.00044 0.00052 0.00054 0.00040 0.00048 0.00049 0.00029 0.00037 0.00039 -0.00056 -0.00059 -0.00055 -0.00054 -0.00056 -0.00053 -0.00054 -0.00057 -0.00053 -0.00040 -0.00020 -0.00046 -0.00046 -0.00026 -0.00052 -0.00069 -0.00049 -0.00075 0.00066 0.00085 0.00075 0.00076 0.00095 0.00085 0.00053 0.00072 0.00062 0.00029 0.00050 0.00024 0.00006 0.00027 0.00001 -0.00016 -0.00016 -0.00019 -0.00003 -0.00003 -0.00006 0.00015 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0.00000 -0.00001 -0.00002 0.00002 -0.00015 -0.00005 0.00007 -0.00010 0.00013 0.00009 0.00004 0.00000 0.00005 0.00042 0.00047 0.00043 -0.00076 -0.00084 -0.00083 -0.00059 -0.00058 -0.00058 -0.00067 -0.00066 -0.00066 -0.00061 -0.00060 -0.00060 -0.00049 -0.00055 -0.00061 0.00160 0.00181 0.00171 0.00153 0.00175 0.00164 0.00146 0.00167 0.00157 0.00003 -0.00018 -0.00017 0.00030 0.00034 0.00034 0.00055 0.00065 0.00054 -0.00026 -0.00025 -0.00022 -0.00036 -0.00022 -0.00032 0.00041 0.00055 0.00045 0.00077 0.00082 -0.00001 0.00003 0.00080 0.00061 0.00061 0.00073 0.00053 0.00053 0.00064 0.00045 0.00045 -0.00044 -0.00023 -0.00026 -0.00037 -0.00016 -0.00020 -0.00023 -0.00002 -0.00006 -0.00059 -0.00069 -0.00068 -0.00044 -0.00054 -0.00053 -0.00039 -0.00049 -0.00048 0.00009 0.00007 0.00004 -0.00009 -0.00011 -0.00014 0.00002 0.00000 -0.00002 -0.00284 -0.00276 -0.00274 -0.00289 -0.00281 -0.00278 0.00026 0.00026 0.00029 0.00023 0.00023 0.00026 0.00017 0.00017 0.00020 -0.00015 0.00006 0.00015 -0.00003 -0.00012 -0.00001 0.00052 -0.00005 -0.00015 0.00000 -0.00001 -0.00003 -0.00037 -0.00007 -0.00006 -0.00007 0.00007 0.00000 -0.00008 0.00004 0.00008 0.00034 0.00002 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00006 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00016 -0.00018 0.00018 0.00004 0.00012 -0.00017 0.00000 -0.00040 0.00022 0.00038 0.00033 -0.00049 -0.00005 -0.00006 0.00024 -0.00024 0.00008 0.00014 -0.00019 0.00000 -0.00006 0.00026 -0.00011 -0.00001 -0.00009 0.00000 -0.00005 -0.00003 -0.00008 0.00021 -0.00003 -0.00005 0.00014 -0.00017 0.00008 0.00011 -0.00012 0.00007 0.00000 0.00011 0.00002 -0.00023 0.00001 -0.00010 -0.00006 0.00009 -0.00004 -0.00002 0.00014 -0.00005 0.00017 -0.00013 0.00007 -0.00012 0.00011 -0.00001 0.00007 -0.00013 0.00001 -0.00001 -0.00014 0.00004 0.00006 0.00002 0.00014 0.00004 -0.00028 0.00015 0.00002 -0.00005 0.00004 0.00001 -0.00005 -0.00002 0.00000 0.00002 -0.00010 -0.00020 0.00017 -0.00013 0.00021 0.00003 0.00075 0.00083 0.00092 0.00184 0.00180 0.00165 -0.00225 -0.00240 -0.00246 0.00067 0.00071 0.00066 0.00045 0.00049 0.00045 0.00046 0.00050 0.00045 -0.00111 -0.00140 -0.00159 0.00180 0.00210 0.00207 0.00142 0.00171 0.00169 0.00138 0.00168 0.00166 0.00040 0.00026 0.00042 0.00033 0.00027 0.00037 0.00125 0.00141 0.00138 -0.00049 -0.00066 -0.00047 0.00109 0.00122 0.00132 0.00081 0.00095 0.00105 -0.00003 0.00024 0.00028 0.00055 0.00124 0.00113 0.00114 0.00112 0.00101 0.00103 0.00093 0.00082 0.00084 -0.00100 -0.00082 -0.00082 -0.00091 -0.00073 -0.00073 -0.00077 -0.00059 -0.00059 -0.00099 -0.00089 -0.00114 -0.00090 -0.00080 -0.00105 -0.00109 -0.00098 -0.00124 0.00075 0.00092 0.00079 0.00067 0.00084 0.00071 0.00055 0.00073 0.00059 -0.00255 -0.00227 -0.00249 -0.00283 -0.00254 -0.00277 0.00010 0.00010 0.00010 0.00020 0.00021 0.00020 0.00032 0.00032 0.00032 3.60356 3.60680 3.56543 3.07799 3.05291 3.57874 3.55513 3.08376 3.04404 3.57722 2.79586 2.77070 2.79639 2.79987 2.40803 2.75341 2.61040 1.94542 2.93640 2.91330 2.08632 3.00107 2.08860 2.92522 2.08221 2.07872 2.09469 2.08332 2.87555 2.89908 2.08536 2.08396 2.07497 2.07624 2.07320 2.08642 2.08505 2.08389 2.08713 2.08770 2.08993 2.08378 2.07707 2.07600 1.72044 1.88242 1.94989 1.64642 2.07898 1.92608 1.93112 1.86960 1.94333 1.65634 2.06776 1.93290 1.94851 1.88701 1.96422 2.00628 2.09351 2.07062 2.10958 1.84442 1.95476 1.89744 1.83991 1.94700 1.97593 1.93929 2.04291 1.87997 1.82650 1.91650 1.85511 1.82943 1.91088 1.86121 1.97109 1.96178 1.92340 1.95379 2.01203 1.84038 1.84729 1.86584 1.94100 1.90379 1.93859 1.86236 1.93818 1.92674 1.89279 2.11870 2.14288 2.02161 1.90430 1.87535 1.86232 1.94609 1.94660 1.92571 1.84467 1.85112 1.84781 1.96846 1.96435 1.97416 1.90126 1.90689 1.97400 1.87335 1.89848 1.90719 1.93947 1.94959 1.91394 1.89031 1.88387 1.88462 1.84957 1.84237 1.83597 1.98756 1.96536 1.96730 2.28523 -1.88526 0.26265 3.01549 -1.15527 0.91010 0.71174 -1.60490 2.68416 0.99000 3.08379 -1.09747 2.92486 -1.26453 0.83740 -1.01993 1.07386 -3.10740 0.63811 -1.64816 2.61872 -1.03380 3.13551 1.05145 0.89289 -1.22099 2.97814 -3.04581 1.12350 -0.96056 0.60946 -1.50958 2.69292 1.72745 -0.47802 -2.54869 -2.81289 1.47570 -0.72083 -1.97574 0.16616 2.22595 -2.85357 1.33338 -0.75379 0.43416 -1.66207 2.53394 0.04393 -3.09630 3.03607 -0.10416 2.18910 -1.87375 0.11109 -2.02149 0.19884 2.18368 0.12993 2.35027 -1.94808 1.51209 -2.69210 -0.50256 -0.48528 1.59372 -2.49993 -2.61817 -0.53917 1.65037 0.14346 2.31301 -1.95005 -2.01154 0.15801 2.17814 2.24381 -1.86982 0.15030 -3.04762 1.09341 -1.00660 1.20437 -0.93779 -3.03779 -1.00574 3.13529 1.03529 -1.09019 0.95132 3.07972 2.05003 -2.19165 -0.06325 -1.06672 1.04647 3.13513 -3.13542 -1.02223 1.06643 0.98623 3.09942 -1.09510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000019 0.006719 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.388289e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 2 3 3 3 3 4 4 5 6 9 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 19 5 7 8 20 6 10 11 23 15 16 13 17 18 14 18 30 14 15 24 16 25 17 26 27 28 29 21 22 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.907 1.9086 1.8867 1.6288 1.6156 1.8938 1.881 1.6319 1.6109 1.893 1.4795 1.4662 1.48 1.4817 1.2743 1.4571 1.3813 1.0295 1.5539 1.5416 1.104 1.5879 1.1052 1.5479 1.1019 1.1 1.1085 1.1024 1.5216 1.5342 1.1035 1.1028 1.098 1.0987 1.0971 1.1041 1.1034 1.1027 1.1045 1.1048 1.1059 1.1027 1.0991 1.0986 -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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 5 5 5 7 7 8 6 6 6 10 10 11 15 2 3 14 14 18 5 5 5 14 14 15 12 12 12 13 13 16 4 4 4 13 13 17 1 1 1 4 4 14 6 6 6 15 15 28 9 9 12 1 1 1 22 22 31 2 2 2 33 33 34 18 18 18 36 36 37 19 19 19 39 39 40 3 3 3 42 42 43 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 7 8 20 8 20 20 10 11 23 11 23 23 16 13 17 18 30 30 14 15 24 15 24 24 13 16 25 16 25 25 13 17 26 17 26 26 4 14 27 14 27 27 15 28 29 28 29 29 12 21 21 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 98.5832 107.8651 111.7102 94.3309 119.1098 110.3661 110.6451 107.1428 111.3318 94.8795 118.4553 110.7751 111.6441 108.1211 112.5274 114.9654 119.9448 118.6295 120.8809 105.6776 112.0024 108.7004 105.4252 111.5554 113.2178 111.1127 117.0529 107.716 104.6551 109.7952 106.2921 104.8215 109.4774 106.6491 112.9301 112.3955 110.2093 111.9401 115.2807 105.4396 105.8411 106.9179 111.2105 109.0847 111.0768 106.7004 111.052 110.3956 108.4411 121.3951 122.7677 115.8371 109.1042 107.4567 106.6972 111.5031 111.5279 110.3426 105.6913 106.0616 105.8797 112.7822 112.5459 113.1102 108.9261 109.2544 113.1182 107.3265 108.7739 109.2767 111.1207 111.703 109.6637 108.3083 107.938 107.9796 105.9783 105.5716 105.1836 113.886 112.5949 112.7158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 19 16 16 16 7 8 20 5 5 5 7 7 7 8 8 8 10 11 23 6 6 6 10 10 10 11 11 11 16 16 16 15 15 15 2 2 2 3 3 3 18 18 18 30 30 30 14 14 30 30 5 5 5 15 15 15 24 24 24 5 5 5 14 14 14 24 24 24 12 12 12 13 13 13 25 25 25 4 4 4 13 13 13 26 26 26 9 9 9 12 12 12 1 1 1 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 16 16 19 19 19 5 5 5 20 20 20 20 20 20 20 20 20 6 6 6 23 23 23 23 23 23 23 23 23 15 15 15 16 16 16 13 13 13 17 17 17 14 14 14 14 14 14 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 4 14 27 22 31 32 13 13 13 33 34 35 33 34 35 33 34 35 17 17 17 42 43 44 42 43 44 42 43 44 13 17 26 1 14 27 14 15 24 15 28 29 13 16 25 13 16 25 9 21 9 21 12 16 25 12 16 25 12 16 25 4 17 26 4 17 26 4 17 26 1 4 27 1 4 27 1 4 27 6 28 29 6 28 29 6 28 29 36 37 38 36 37 38 39 40 41 39 40 41 39 40 130.8908 -108.0653 14.9959 172.6698 -66.295 52.0504 40.9087 -91.8169 153.932 56.6843 176.6472 -62.9184 167.5564 -72.4807 47.9537 -58.464 61.4989 -178.0667 36.6248 -94.3524 150.1326 -59.3352 179.5313 60.1248 51.0777 -70.0557 170.5378 -174.5912 64.2754 -55.1311 34.8964 -86.5075 154.269 98.9566 -27.4042 -146.0501 -161.2385 84.4707 -41.3795 -113.1735 9.5579 127.5641 -163.5596 76.3271 -43.2649 24.8293 -95.284 145.124 2.5189 -177.4189 173.938 -5.9997 125.3551 -107.4227 6.2995 -115.8875 11.3348 125.057 7.3908 134.6131 -111.6647 86.6936 -154.1992 -28.7478 -27.7523 91.3549 -143.1937 -149.9658 -30.8586 94.5927 8.2761 132.5766 -111.6644 -115.2012 9.0993 124.8583 128.6232 -107.0763 8.6827 -174.6588 62.5949 -57.7188 68.9669 -53.7794 -174.0931 -57.6564 179.5973 59.2836 -62.3167 54.6364 176.5977 117.6201 -125.4268 -3.4655 -61.1242 59.9526 179.6241 -179.658 -58.5812 61.0904 56.4885 177.5654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.31459999999987 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0 0 0 0 0 0 0 0 0 0 370.31459999999987 AuxInfo=1/0/N:22,21,23,20,19,17,18,15,14,13,16,12,9,10,11,7,8,6,4,5,1,3,2/E:(14,15)(16,17)/CRV:7.3,13.1,14.1,15.1,16.1,17.1/rA:44SSSOOOO1O1O1O1O1NCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s2;s2;;s3;s3;;s5;s12s13;s4s13;s1s4s14;s6s15;s9s12;s1;s2;s18;s19;s3;s13;s14;s15;s16;s17;s17;s12;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.677222 0.000000 5.371461 5.025655 0.000000 2.806395 4.560660 5.059235 0.000000 5.080391 1.886669 4.973210 3.134603 0.000000 4.862961 4.256212 1.881020 3.764916 4.158645 0.000000 6.909697 1.628820 4.044872 5.269340 2.845707 3.843266 0.000000 7.224865 1.615590 5.605606 4.725746 2.902532 4.399639 2.797063 0.000000 3.654403 6.528415 6.605664 4.733829 4.816354 6.655492 6.700331 7.690745 0.000000 4.606946 4.943365 1.631885 4.747748 4.457864 2.830343 4.032790 5.900421 5.162084 0.000000 5.995566 6.583413 1.610920 6.115839 6.515883 2.887536 5.588276 7.010382 7.662042 2.786260 0.000000 3.102083 4.952809 4.308698 3.630045 3.501919 4.459213 4.818476 6.101385 2.316437 2.914027 5.469642 0.000000 3.905853 2.808810 3.810183 2.394265 1.479982 3.079306 3.129095 3.682720 4.272160 3.226081 5.270084 2.483725 0.000000 2.957109 4.134191 4.633674 2.437682 2.418249 4.183766 4.455077 5.094107 2.778472 3.609631 5.928049 1.457080 1.553921 0.000000 3.583916 3.511487 3.840438 1.479514 2.505302 2.468028 3.980111 3.728675 5.171735 3.758486 5.052017 3.466145 1.541629 2.462851 0.000000 1.907003 5.079410 5.250755 1.466207 3.354126 4.427958 5.615313 5.640694 3.323311 4.493951 6.307477 2.597915 2.486903 1.587913 2.384979 0.000000 3.506295 4.543707 2.843632 2.472293 3.837078 1.481668 4.531219 4.718980 5.734589 3.130234 3.731585 3.776949 2.575287 3.304636 1.547912 3.135981 0.000000 3.446580 6.115599 5.502936 4.601449 4.574684 5.795873 6.011584 7.332141 1.274306 3.991158 6.516861 1.381331 3.766495 2.457744 4.724151 3.295801 5.037259 0.000000 1.908603 7.916050 7.182687 4.034538 6.125950 6.717852 8.317805 8.529969 3.407348 6.223057 7.825099 4.073293 5.239703 3.942155 5.125965 2.892376 5.344096 3.795487 0.000000 7.829956 1.893793 6.684593 5.808605 2.772292 6.099145 2.895951 2.890342 6.874753 6.330242 8.279581 5.801072 4.100672 5.011375 5.062970 6.085137 6.262446 6.691359 8.751781 0.000000 4.346346 7.157712 5.710940 5.892367 5.822991 6.435686 6.751001 8.447186 2.457278 4.115383 6.486341 2.460802 4.919402 3.821962 5.860855 4.639244 5.864837 1.521645 4.687684 7.755857 0.000000 2.813017 9.260111 7.859369 5.364525 7.516832 7.605631 9.508160 9.897879 4.307381 6.899752 8.242825 5.039155 6.504975 5.224464 6.354377 4.283034 6.283859 4.569284 1.534159 10.157096 5.032295 0.000000 6.970363 4.491347 1.892987 6.108012 5.129811 2.779818 3.158024 5.038172 7.698044 2.904804 2.903099 5.409142 4.427004 5.584546 4.685102 6.456737 4.107405 6.635986 8.727921 6.047269 6.880279 9.547949 0.000000 4.428042 2.816525 2.982256 3.336950 2.111126 2.714298 2.524230 3.877559 4.622123 2.358925 4.533259 2.511145 1.103990 2.212244 2.222008 3.347476 2.689701 3.851802 5.885392 4.203833 4.723067 7.009134 3.467248 0.000000 3.706671 4.185775 5.594345 3.045571 2.363553 5.140945 4.718968 5.238325 2.521285 4.509488 6.956467 2.079595 2.190769 1.105234 3.245420 2.174326 4.317682 2.621195 4.239708 4.640407 4.088118 5.601722 6.345498 2.893242 0.000000 4.578528 3.152864 4.335104 2.082596 2.607547 2.702450 3.872788 2.920884 6.115999 4.537248 5.543273 4.468950 2.210224 3.371176 1.101861 3.282482 2.188269 5.733073 6.044269 4.771015 6.897737 7.314093 4.833746 2.824312 3.960971 0.000000 2.442052 5.599087 6.335368 2.073277 3.774567 5.470120 6.333578 6.127663 3.258775 5.518974 7.406093 3.276145 3.276258 2.235042 3.253698 1.100014 4.171144 3.638800 2.644582 6.340060 5.068397 4.168091 7.474309 4.227060 2.301645 3.972820 0.000000 2.791051 5.178683 2.765968 2.763722 4.238655 2.145993 5.013253 5.604886 5.093768 2.640556 3.502711 3.161777 2.799289 3.054619 2.203953 2.902848 1.108462 4.303287 4.683268 6.778111 4.983700 5.473177 4.370873 2.810410 4.151326 3.113249 3.987721 0.000000 3.747002 5.321572 3.597082 2.712294 4.662163 2.085550 5.438092 5.208025 6.498834 4.106060 4.137267 4.714688 3.523791 4.158131 2.191079 3.613650 1.102442 5.892162 5.545145 7.064974 6.725189 6.402457 4.855677 3.763729 5.135581 2.528686 4.544441 1.793651 0.000000 3.425992 4.969229 3.404127 3.969679 3.820127 3.867985 4.534972 6.096741 3.240110 1.923698 4.517770 1.029474 2.615485 2.149502 3.488584 3.192848 3.431024 2.104194 4.698338 6.025182 2.620897 5.503247 4.590470 2.250068 2.952070 4.483345 4.053989 2.740012 4.423072 0.000000 2.474695 8.085742 7.780693 3.957304 6.289286 7.068348 8.677384 8.535233 4.141050 6.952055 8.459395 4.811076 5.551839 4.369551 5.256224 3.072391 5.625126 4.664380 1.103504 8.887311 5.698233 2.193735 9.268184 6.341650 4.567590 6.037829 2.553945 5.143344 5.682814 5.480312 0.000000 2.463402 7.650742 7.303772 4.269066 5.809108 6.961092 8.052278 8.427545 2.461199 6.162431 8.096820 3.648221 5.065668 3.602930 5.267196 2.919250 5.673060 3.110590 1.102779 8.287301 4.088025 2.193495 8.727021 5.693536 3.670708 6.200963 2.533415 5.014049 6.055790 4.430479 1.811057 0.000000 7.757901 2.432467 7.303313 5.598310 2.813550 6.510375 3.769112 3.057947 6.843193 6.915686 8.890566 6.023577 4.279151 5.037761 5.099513 5.912985 6.461548 6.845540 8.521510 1.098025 8.051228 9.987326 6.852115 4.645929 4.533330 4.750000 5.997244 7.004271 7.173456 6.396143 8.533542 8.059289 0.000000 8.820973 2.438217 7.178855 6.724070 3.754516 6.629150 3.181032 3.087959 7.931643 6.986466 8.738039 6.769466 5.006727 6.034073 5.871659 7.101068 6.978020 7.692313 9.813330 1.098689 8.682797 11.210428 6.272386 4.988539 5.720146 5.460747 7.394210 7.564485 7.747494 6.900472 9.945097 9.370249 1.829501 0.000000 7.690082 2.434549 6.615354 6.006826 2.881697 6.298325 2.984816 3.771668 6.286407 6.029149 8.222091 5.336731 4.075780 4.759156 5.294778 6.024724 6.429804 6.089412 8.527294 1.097089 7.056019 9.878423 6.048465 4.061520 4.302599 5.224332 6.276735 6.777863 7.336165 5.586741 8.769752 7.958669 1.825658 1.832192 0.000000 4.214698 8.051948 6.264622 6.224202 6.625333 6.949861 7.697298 9.254548 2.793069 4.754424 6.839682 3.162207 5.627737 4.425819 6.367814 4.913530 6.247946 2.150416 4.312391 8.722525 1.104102 4.340283 7.619740 5.521028 4.747696 7.446853 5.276383 5.269836 6.985432 3.327470 5.387344 3.810464 8.955184 9.676247 8.065903 0.000000 5.333621 7.553544 6.516318 6.722163 6.276606 7.306134 7.130413 8.949272 2.751881 4.888601 7.352233 3.212430 5.576040 4.489047 6.676786 5.445274 6.809483 2.154095 5.469832 7.909194 1.103368 5.811824 7.491997 5.355105 4.525319 7.666899 5.754209 5.988835 7.715512 3.452368 6.444425 4.720634 8.221291 8.812000 7.095248 1.778224 0.000000 4.609049 6.958119 4.912181 6.017099 5.841525 5.891455 6.326390 8.240531 3.367305 3.328343 5.602290 2.567755 4.824757 4.024578 5.739727 4.939208 5.533305 2.202062 5.321583 7.714072 1.102737 5.639094 6.063206 4.402000 4.484220 6.757026 5.563518 4.642924 6.429826 2.279172 6.333756 4.877896 8.137677 8.564589 7.038250 1.794090 1.799112 0.000000 3.009426 9.303330 7.506991 5.742829 7.617650 7.519697 9.370324 10.068812 4.080832 6.446634 7.819696 4.736793 6.519893 5.228264 6.525807 4.569038 6.321543 4.141244 2.189659 10.212496 4.296100 1.104465 9.216401 6.863058 5.664736 7.557672 4.632841 5.385929 6.557734 5.090520 3.113022 2.531292 10.152368 11.250296 9.844766 3.472241 5.079207 4.859425 0.000000 3.007264 9.657249 7.946777 5.514287 7.985491 7.600887 9.899566 10.154577 5.261333 7.180117 8.165424 5.665746 6.895149 5.775701 6.509244 4.666400 6.263526 5.392278 2.197194 10.701536 5.828073 1.104762 9.707551 7.395281 6.280359 7.419230 4.650586 5.487143 6.201853 6.005979 2.553089 3.117715 10.533142 11.729008 10.506181 5.130539 6.692716 6.294047 1.790789 0.000000 3.807809 10.041796 8.913661 6.177697 8.239103 8.648745 10.365081 10.699848 4.700070 7.891079 9.331030 5.828438 7.344375 5.981714 7.258734 5.060032 7.308160 5.184798 2.172243 10.801894 5.624931 1.105948 10.568552 7.899066 6.197087 8.188807 4.743054 6.529768 7.426318 6.387952 2.538643 2.549448 10.564460 11.877011 10.493371 4.881231 6.259333 6.357953 1.787558 1.788271 0.000000 6.831035 3.446327 2.438954 5.675718 4.235349 2.857100 2.056929 4.133423 7.245684 3.020266 3.783418 5.026872 3.769679 5.036846 4.233517 6.034481 4.031965 6.281812 8.499489 4.949681 6.699263 9.459949 1.102681 2.829805 5.667734 4.302323 6.978613 4.399652 4.882340 4.354684 8.986421 8.406413 5.775900 5.178289 4.968837 7.531472 7.239298 5.998978 9.191270 9.704933 10.434453 0.000000 7.592162 5.258337 2.430745 7.000469 5.890071 3.757064 3.763341 5.960234 8.038179 3.162671 3.118894 5.802821 5.194364 6.203467 5.620469 7.191010 5.009628 6.904580 9.300033 6.628939 6.926281 10.027845 1.099121 4.147849 6.928729 5.857958 8.206505 5.100539 5.789270 4.917433 9.930949 9.241799 7.515274 6.806765 6.492501 7.680683 7.448004 6.012757 9.587648 10.228323 11.037295 1.845394 0.000000 7.486429 4.895092 2.424790 6.442155 5.694839 2.852385 3.727763 5.100059 8.571362 3.776044 3.041537 6.266241 5.034280 6.297285 5.001767 6.994023 4.319075 7.541975 9.311448 6.547705 7.845094 10.129283 1.098574 4.205291 7.091661 4.969239 8.018178 4.755056 4.858642 5.470067 9.775847 9.408400 7.309323 6.676079 6.707450 8.530144 8.511192 7.037960 9.860294 10.189232 11.175878 1.831290 1.829613 0.000000 0.2456078 0.1448617 0.1203135 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= 282 283 283 283 284 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 90643 LenC2= 15560 LenP2D= 45664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.16D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 284 284 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2279.42961835618 -2278.88098413422 0.548634221965 -2279.65519219415 -0.774208059935 -2276.92036273095 2.734829463197 -2280.27600066648 -3.355637935525 -2280.33259686059 -0.056596194115 -2280.44684024742 -0.114243386824 -2280.45159242424 -0.004752176820 -2280.45394052933 -0.002348105089 -2280.45402984969 -0.000089320363 -2280.45404746375 -0.000017614062 -2280.45419563651 -0.000148172761 -2280.45419438935 0.000001247166 -2280.45419755636 -0.000003167017 -2280.45419829911 -0.000000742746 -2280.45419855740 -0.000000258290 -2280.45419856647 -0.000000009067 -2280.45419856806 -0.000000001594 -2280.45419856812 -0.000000000059 -2280.45419856817 -0.000000000049 -2280.45419857 20 2.276065591984e+03 -1.118082201866e+04 3.725270937768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09890369e+00 1.34451401e+00 1.68706749e+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 36 37 38 39 40 41 42 43 44 16 16 16 8 8 8 8 8 8 8 8 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 1 1 1 1 1 -0.000226529 -0.021283739 -0.012116277 0.080722709 0.039384965 0.068944833 -0.053034708 0.098147289 -0.013577164 -0.005379179 0.019832964 -0.017869493 0.055156946 0.015203644 0.012524880 -0.025873405 0.035031206 -0.032231425 -0.102810949 -0.132421867 0.078452220 -0.048356866 0.064283008 -0.187186033 0.051213599 0.043917718 0.002274382 0.137087813 0.006918255 0.117708216 -0.043678948 -0.178564230 -0.080685976 -0.003508358 0.000868496 0.003541863 -0.000535645 -0.015619478 -0.000573278 -0.002215203 0.003353997 0.020502118 -0.005575467 -0.001190245 -0.009297456 0.012472197 0.009433556 -0.002737152 0.010989757 0.004976139 -0.015555345 -0.057272772 -0.027677426 -0.005967711 0.015885167 0.012046562 0.010322237 0.014178035 0.068731945 0.056045334 0.003935492 -0.012684029 0.008962803 0.012817876 -0.009394081 -0.000742908 -0.069895764 0.055359553 0.034906573 0.008852675 0.004041813 -0.006317701 -0.005524905 -0.012653420 -0.006607974 -0.004353262 -0.008731998 0.007336315 0.002479305 -0.007529084 0.006428441 0.002016805 0.000751794 0.000809733 0.004983299 0.000814212 0.004647279 0.002647761 0.002847270 0.004498033 -0.000342168 -0.001209700 -0.002055926 -0.000904507 -0.003627048 -0.005806789 -0.001333112 -0.007907943 -0.006686529 -0.002693527 -0.007008774 -0.008177401 -0.002645861 -0.009128193 -0.004939076 -0.000656107 -0.002036743 -0.004001767 0.000954420 0.002223243 -0.000897351 -0.004717036 0.000655818 0.000459128 -0.002983900 -0.001534999 0.003478291 -0.001443330 -0.000404618 -0.004152330 0.004388318 0.000831577 0.000821910 0.010167485 -0.011298542 -0.006634814 0.007970703 -0.010739872 -0.001111441 0.007041146 -0.007008995 -0.006735270 0.187186033 0.040085371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2280.63659131034 -2280.63661224092 -0.000020930582 -2280.63660172164 0.000010519275 -2280.63661254470 -0.000010823057 -2280.63661299247 -0.000000447772 -2280.63661303328 -0.000000040805 -2280.63661304328 -0.000000010004 -2280.63661304429 -0.000000001011 -2280.63661304443 -0.000000000139 -2280.63661304446 -0.000000000032 -2280.63661304446 0.000000000007 -2280.63661304 11 2.272581261008e+03 -1.094724821767e+04 3.611404931418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.334970 -88.331946 -88.069402 -18.827062 -18.821379 -18.807404 -18.805724 -18.803675 -18.802656 -18.788494 -18.730011 -14.025270 -10.000045 -9.984265 -9.983396 -9.982835 -9.973604 -9.970985 -9.968458 -9.966540 -9.919198 -9.897935 -9.890408 -7.925798 -7.922605 -7.670553 -5.945619 -5.944299 -5.942826 -5.942495 -5.941219 -5.939497 -5.693863 -5.689437 -5.679461 -1.020289 -1.016836 -0.972195 -0.943741 -0.940539 -0.936860 -0.919190 -0.916387 -0.848185 -0.756760 -0.748118 -0.728677 -0.720764 -0.701641 -0.662826 -0.654061 -0.621315 -0.618734 -0.593638 -0.560669 -0.554892 -0.537209 -0.521564 -0.501726 -0.499493 -0.480842 -0.468219 -0.466880 -0.461230 -0.454427 -0.447331 -0.432107 -0.427946 -0.426329 -0.424814 -0.417655 -0.413465 -0.407099 -0.401937 -0.399316 -0.393278 -0.384124 -0.376268 -0.369598 -0.355303 -0.347636 -0.344514 -0.337759 -0.330882 -0.329417 -0.316937 -0.310759 -0.301737 -0.295310 -0.289503 -0.286194 -0.285262 -0.284402 -0.278923 -0.275998 -0.274947 -0.270786 -0.261894 -0.260616 -0.227980 -0.218792 -0.201723 -0.185608 -0.146267 -0.141826 -0.085472 -0.081682 -0.038715 -0.029712 -0.023679 -0.013513 -0.007935 -0.005069 0.015531 0.033552 0.042496 0.067637 0.071912 0.084845 0.093801 0.096899 0.106675 0.113992 0.117558 0.120593 0.121803 0.127593 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10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74106 1.22733 0.97796 1.00826 1.07124 0.86513 1.79031 1.79417 1.81045 0.21235 0.21216 0.20951 0.59299 0.63724 0.84767 0.40000 0.51639 0.93985 0.74110 1.22730 0.97824 1.00515 1.17112 0.52831 1.79547 1.79710 1.79681 0.21013 0.20914 0.20858 0.66625 0.69953 0.70304 0.46722 0.41096 0.34340 0.74110 1.22730 0.97823 1.00525 1.17276 0.52058 1.79741 1.79607 1.79582 0.20910 0.20898 0.20967 0.70380 0.68789 0.67730 0.41808 0.35967 0.42841 1.13246 0.85923 0.95350 0.91575 0.94154 1.28583 1.16369 0.15380 0.42723 0.37121 1.13272 0.85896 0.96756 0.97066 0.93171 1.04818 1.32057 0.36816 0.31532 0.50166 1.13269 0.85905 0.96577 0.95391 1.04742 1.13811 1.12039 0.32008 0.44766 0.41317 1.13284 0.85896 0.97452 1.02257 1.10382 1.01623 1.14851 0.43963 0.39283 0.47084 1.13290 0.85885 0.98513 1.01864 1.14837 1.17480 0.92741 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0.72597 0.71614 0.94001 0.88493 0.91548 0.22847 0.17261 0.20981 1.17424 0.81439 0.72408 0.68399 0.90423 0.87316 0.93162 0.19145 0.14113 0.21375 1.17431 0.81413 0.73936 0.83556 0.78848 0.94711 0.95162 0.12540 0.18356 0.19235 0.50729 0.21178 0.50473 0.18410 0.51209 0.19478 0.51419 0.18129 0.50740 0.24159 0.50958 0.21922 0.47694 0.14141 0.51178 0.23319 0.50603 0.18806 0.49852 0.20359 0.49992 0.21449 0.49910 0.20791 0.50385 0.24630 0.50428 0.24794 0.50946 0.25651 0.50853 0.26447 0.50895 0.26454 0.50824 0.26956 0.48725 0.15317 0.50027 0.22090 0.49881 0.20733 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S S O O O O O O O O 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 H H H H H 0.145940 1.041156 1.062594 -0.204237 -0.415495 -0.398265 -0.560748 -0.488832 -0.302610 -0.587255 -0.479387 -0.398755 -0.116940 -0.104276 -0.083023 -0.417611 -0.339026 0.275202 -0.599175 -0.714069 -0.781939 -0.652034 -0.751894 0.280934 0.311171 0.293127 0.304522 0.251008 0.271196 0.381652 0.255034 0.305913 0.297890 0.285591 0.292985 0.249855 0.247780 0.234037 0.227005 0.226511 0.222197 0.359581 0.278829 0.293857 0.00000 -9.39391198e-01 1.20914183e+00 1.46965641e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3877 3.0733 3.7355 5.3945 -154.0218 -153.7368 -164.6709 -9.7131 -15.1101 8.1650 3.4547 3.7397 -7.1944 -9.7131 -15.1101 8.1650 -35.7858 108.4996 72.4479 10.4779 -46.6568 9.6590 -15.5754 -17.3354 107.3748 -26.6576 -6242.5769 -3790.9271 -1892.5708 730.8889 -211.1504 395.5924 70.4752 127.1581 -154.1547 -1794.6323 -1521.0162 -959.1324 -57.8843 -147.9002 188.1757 0 -2280.636613 2.957E-9 3.318E-5 2.5684536,2.7803805,-5.3488341,-7.2214761,-11.2339845,6.0705056 C01 [X(C11H21N1O8S3)] -0.9393912 1.2091418 1.4696564 @ -0.000005103 0.000018981 0.000000298 -0.000027836 0.000047301 -0.000051224 -0.000027079 -0.000157347 0.000020169 -0.000000087 0.000014013 -0.000016894 0.000015358 -0.000090091 -0.000082880 0.000104319 0.000062120 -0.000083512 0.000006204 -0.000006238 0.000022190 0.000039185 -0.000001023 0.000066229 -0.000011729 0.000017880 0.000004842 0.000005234 0.000029956 -0.000002687 -0.000006678 0.000073464 0.000028326 -0.000031368 0.000042386 -0.000045101 0.000024071 0.000092362 0.000064370 -0.000065379 0.000006488 0.000089394 0.000009927 -0.000050564 0.000027099 0.000066446 -0.000028900 -0.000040231 -0.000073735 0.000019113 0.000032791 -0.000007981 -0.000052338 0.000004962 0.000009034 -0.000026720 -0.000000489 -0.000005287 0.000007686 0.000021208 0.000044754 -0.000015721 0.000001001 -0.000003912 0.000003897 -0.000009888 -0.000043800 -0.000012985 0.000006537 -0.000016678 -0.000023738 0.000003750 0.000004237 0.000011452 -0.000004909 0.000002840 0.000010616 -0.000008040 -0.000020075 0.000012375 -0.000009836 -0.000006780 0.000001035 -0.000001908 -0.000005063 0.000003681 -0.000009462 0.000018827 -0.000017688 0.000009261 -0.000002850 0.000009689 -0.000007100 0.000002663 0.000001456 -0.000002180 -0.000004539 -0.000003874 -0.000008554 -0.000007588 -0.000008699 0.000001842 0.000001667 -0.000017327 -0.000004243 -0.000013294 0.000004087 -0.000009092 -0.000000925 -0.000004659 -0.000002867 -0.000009982 0.000017607 0.000001392 -0.000002703 0.000003251 -0.000009676 0.000000559 0.000003814 0.000000435 -0.000005613 0.000009625 0.000000483 0.000017258 0.000001287 -0.000003237 0.000024450 -0.000002481 0.000011295 0.000009031 -0.000005230 -0.000003863 370.31459999999987 AuxInfo=1/0/N:22,21,23,20,19,17,18,15,14,13,16,12,9,10,11,7,8,6,4,5,1,3,2/E:(14,15)(16,17)/CRV:7.3,13.1,14.1,15.1,16.1,17.1/rA:44SSSOOOO1O1O1O1O1NCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s2;s2;;s3;s3;;s5;s12s13;s4s13;s1s4s14;s6s15;s9s12;s1;s2;s18;s19;s3;s13;s14;s15;s16;s17;s17;s12;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264750 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C11H21NO8S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.31459999999987 0 1 AuxInfo=1/0/N:22,21,23,20,19,17,18,15,14,13,16,12,9,10,11,7,8,6,4,5,1,3,2/E:(14,15)(16,17)/CRV:7.3,13.1,14.1,15.1,16.1,17.1/rA:44SSSOOOO1O1O1O1O1NCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s2;s2;;s3;s3;;s5;s12s13;s4s13;s1s4s14;s6s15;s9s12;s1;s2;s18;s19;s3;s13;s14;s15;s16;s17;s17;s12;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22218.inp" -scrdir="/scratch/" chk=000264750-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 000264750 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 32 32 32 16 16 16 16 16 16 16 16 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 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000079 0.131861 0.025948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.857290e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2782.6254807583 296 672 296 103 103 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.31459999999987 AuxInfo=1/0/N:22,21,23,20,19,17,18,15,14,13,16,12,9,10,11,7,8,6,4,5,1,3,2/E:(14,15)(16,17)/CRV:7.3,13.1,14.1,15.1,16.1,17.1/rA:44SSSOOOO1O1O1O1O1NCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s2;s2;;s3;s3;;s5;s12s13;s4s13;s1s4s14;s6s15;s9s12;s1;s2;s18;s19;s3;s13;s14;s15;s16;s17;s17;s12;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.677222 0.000000 5.371461 5.025655 0.000000 2.806395 4.560659 5.059235 0.000000 5.080391 1.886668 4.973210 3.134603 0.000000 4.862961 4.256211 1.881020 3.764916 4.158644 0.000000 6.909697 1.628820 4.044872 5.269340 2.845707 3.843266 0.000000 7.224865 1.615589 5.605606 4.725746 2.902531 4.399638 2.797063 0.000000 3.654404 6.528415 6.605665 4.733830 4.816355 6.655493 6.700331 7.690745 0.000000 4.606946 4.943365 1.631884 4.747748 4.457865 2.830343 4.032790 5.900421 5.162084 0.000000 5.995566 6.583413 1.610920 6.115839 6.515883 2.887536 5.588276 7.010382 7.662042 2.786259 0.000000 3.102084 4.952809 4.308698 3.630045 3.501920 4.459213 4.818476 6.101384 2.316437 2.914028 5.469642 0.000000 3.905853 2.808809 3.810183 2.394266 1.479982 3.079306 3.129094 3.682719 4.272161 3.226081 5.270083 2.483725 0.000000 2.957108 4.134191 4.633674 2.437682 2.418250 4.183765 4.455077 5.094107 2.778473 3.609631 5.928049 1.457079 1.553922 0.000000 3.583917 3.511486 3.840438 1.479514 2.505301 2.468028 3.980110 3.728674 5.171736 3.758486 5.052017 3.466145 1.541629 2.462851 0.000000 1.907003 5.079409 5.250755 1.466207 3.354126 4.427958 5.615312 5.640693 3.323312 4.493951 6.307477 2.597915 2.486903 1.587912 2.384980 0.000000 3.506295 4.543707 2.843632 2.472293 3.837078 1.481668 4.531219 4.718980 5.734590 3.130234 3.731585 3.776949 2.575287 3.304636 1.547913 3.135981 0.000000 3.446580 6.115599 5.502936 4.601449 4.574685 5.795873 6.011583 7.332140 1.274306 3.991158 6.516860 1.381331 3.766496 2.457744 4.724151 3.295801 5.037259 0.000000 1.908602 7.916049 7.182686 4.034538 6.125950 6.717852 8.317804 8.529968 3.407349 6.223057 7.825098 4.073292 5.239703 3.942154 5.125965 2.892376 5.344095 3.795487 0.000000 7.829956 1.893794 6.684593 5.808605 2.772292 6.099145 2.895951 2.890342 6.874753 6.330242 8.279580 5.801072 4.100672 5.011376 5.062969 6.085137 6.262446 6.691359 8.751781 0.000000 4.346346 7.157711 5.710939 5.892367 5.822991 6.435686 6.751000 8.447186 2.457278 4.115383 6.486340 2.460802 4.919402 3.821962 5.860854 4.639244 5.864837 1.521645 4.687684 7.755857 0.000000 2.813016 9.260110 7.859369 5.364525 7.516832 7.605631 9.508159 9.897878 4.307381 6.899752 8.242825 5.039155 6.504975 5.224463 6.354377 4.283034 6.283858 4.569284 1.534159 10.157096 5.032294 0.000000 6.970363 4.491347 1.892987 6.108012 5.129811 2.779818 3.158024 5.038172 7.698044 2.904803 2.903099 5.409142 4.427003 5.584546 4.685101 6.456736 4.107405 6.635986 8.727921 6.047269 6.880278 9.547948 0.000000 4.428042 2.816524 2.982257 3.336949 2.111126 2.714298 2.524230 3.877558 4.622123 2.358926 4.533259 2.511145 1.103989 2.212244 2.222007 3.347475 2.689701 3.851802 5.885391 4.203833 4.723067 7.009133 3.467248 0.000000 3.706671 4.185774 5.594345 3.045571 2.363553 5.140944 4.718967 5.238324 2.521285 4.509487 6.956466 2.079595 2.190769 1.105234 3.245420 2.174326 4.317682 2.621195 4.239708 4.640407 4.088117 5.601722 6.345497 2.893241 0.000000 4.578528 3.152863 4.335104 2.082596 2.607546 2.702450 3.872788 2.920884 6.115999 4.537247 5.543273 4.468949 2.210224 3.371175 1.101861 3.282482 2.188269 5.733072 6.044268 4.771014 6.897737 7.314093 4.833745 2.824311 3.960970 0.000000 2.442052 5.599087 6.335369 2.073277 3.774567 5.470120 6.333577 6.127663 3.258775 5.518975 7.406093 3.276145 3.276258 2.235042 3.253698 1.100014 4.171144 3.638800 2.644581 6.340060 5.068397 4.168090 7.474309 4.227060 2.301645 3.972820 0.000000 2.791051 5.178682 2.765969 2.763721 4.238655 2.145993 5.013253 5.604885 5.093768 2.640556 3.502712 3.161777 2.799289 3.054618 2.203953 2.902848 1.108462 4.303286 4.683268 6.778111 4.983700 5.473176 4.370873 2.810410 4.151325 3.113249 3.987721 0.000000 3.747002 5.321572 3.597082 2.712294 4.662163 2.085550 5.438092 5.208024 6.498834 4.106060 4.137267 4.714689 3.523791 4.158131 2.191080 3.613650 1.102442 5.892162 5.545145 7.064974 6.725189 6.402457 4.855677 3.763729 5.135581 2.528686 4.544441 1.793652 0.000000 3.425992 4.969229 3.404127 3.969678 3.820127 3.867985 4.534972 6.096741 3.240110 1.923699 4.517770 1.029474 2.615485 2.149501 3.488584 3.192848 3.431024 2.104194 4.698337 6.025182 2.620896 5.503247 4.590470 2.250068 2.952069 4.483345 4.053989 2.740012 4.423072 0.000000 2.474695 8.085741 7.780693 3.957304 6.289287 7.068349 8.677384 8.535233 4.141051 6.952055 8.459395 4.811076 5.551839 4.369551 5.256225 3.072392 5.625126 4.664380 1.103504 8.887311 5.698232 2.193735 9.268184 6.341649 4.567590 6.037829 2.553945 5.143343 5.682815 5.480312 0.000000 2.463402 7.650742 7.303772 4.269066 5.809109 6.961092 8.052278 8.427545 2.461199 6.162431 8.096820 3.648221 5.065669 3.602930 5.267197 2.919251 5.673060 3.110590 1.102780 8.287301 4.088025 2.193495 8.727021 5.693536 3.670708 6.200963 2.533415 5.014049 6.055790 4.430479 1.811057 0.000000 7.757901 2.432467 7.303312 5.598310 2.813549 6.510374 3.769111 3.057947 6.843193 6.915685 8.890565 6.023576 4.279151 5.037761 5.099512 5.912984 6.461548 6.845540 8.521510 1.098024 8.051228 9.987326 6.852114 4.645928 4.533330 4.750000 5.997244 7.004271 7.173455 6.396142 8.533542 8.059290 0.000000 8.820974 2.438218 7.178856 6.724070 3.754516 6.629150 3.181033 3.087959 7.931644 6.986467 8.738039 6.769466 5.006727 6.034074 5.871659 7.101068 6.978021 7.692313 9.813330 1.098689 8.682798 11.210429 6.272386 4.988539 5.720147 5.460747 7.394211 7.564485 7.747494 6.900473 9.945098 9.370250 1.829501 0.000000 7.690083 2.434550 6.615354 6.006825 2.881697 6.298324 2.984816 3.771668 6.286407 6.029149 8.222091 5.336730 4.075780 4.759157 5.294777 6.024724 6.429804 6.089411 8.527294 1.097090 7.056018 9.878422 6.048465 4.061519 4.302599 5.224332 6.276735 6.777863 7.336165 5.586740 8.769752 7.958669 1.825658 1.832193 0.000000 4.214698 8.051947 6.264622 6.224202 6.625333 6.949861 7.697298 9.254547 2.793069 4.754424 6.839681 3.162207 5.627737 4.425819 6.367814 4.913530 6.247945 2.150416 4.312390 8.722526 1.104102 4.340283 7.619739 5.521028 4.747696 7.446852 5.276384 5.269835 6.985432 3.327470 5.387344 3.810464 8.955184 9.676248 8.065902 0.000000 5.333621 7.553543 6.516318 6.722163 6.276607 7.306134 7.130413 8.949271 2.751881 4.888602 7.352232 3.212430 5.576040 4.489047 6.676787 5.445275 6.809483 2.154095 5.469832 7.909194 1.103369 5.811825 7.491996 5.355105 4.525319 7.666898 5.754210 5.988835 7.715513 3.452367 6.444426 4.720634 8.221290 8.812000 7.095247 1.778225 0.000000 4.609049 6.958118 4.912180 6.017099 5.841525 5.891454 6.326390 8.240531 3.367304 3.328343 5.602290 2.567754 4.824757 4.024577 5.739727 4.939207 5.533305 2.202061 5.321583 7.714072 1.102736 5.639094 6.063205 4.401999 4.484220 6.757026 5.563518 4.642924 6.429826 2.279172 6.333755 4.877896 8.137676 8.564589 7.038249 1.794090 1.799113 0.000000 3.009426 9.303330 7.506991 5.742829 7.617651 7.519698 9.370324 10.068812 4.080833 6.446634 7.819696 4.736793 6.519894 5.228263 6.525808 4.569038 6.321544 4.141244 2.189659 10.212497 4.296100 1.104465 9.216401 6.863058 5.664736 7.557672 4.632841 5.385930 6.557735 5.090520 3.113022 2.531293 10.152369 11.250297 9.844766 3.472241 5.079208 4.859425 0.000000 3.007263 9.657248 7.946776 5.514287 7.985491 7.600887 9.899565 10.154576 5.261333 7.180117 8.165424 5.665746 6.895149 5.775700 6.509244 4.666400 6.263525 5.392278 2.197194 10.701536 5.828073 1.104762 9.707550 7.395280 6.280359 7.419229 4.650586 5.487142 6.201853 6.005979 2.553089 3.117714 10.533142 11.729009 10.506180 5.130539 6.692716 6.294046 1.790789 0.000000 3.807808 10.041796 8.913660 6.177696 8.239103 8.648745 10.365081 10.699848 4.700070 7.891079 9.331029 5.828437 7.344375 5.981714 7.258734 5.060032 7.308159 5.184798 2.172243 10.801894 5.624931 1.105948 10.568551 7.899065 6.197087 8.188806 4.743054 6.529767 7.426318 6.387951 2.538643 2.549448 10.564460 11.877011 10.493371 4.881231 6.259334 6.357953 1.787558 1.788271 0.000000 6.831035 3.446326 2.438954 5.675718 4.235348 2.857100 2.056928 4.133423 7.245683 3.020265 3.783418 5.026872 3.769679 5.036845 4.233516 6.034480 4.031965 6.281812 8.499488 4.949681 6.699263 9.459949 1.102682 2.829806 5.667733 4.302322 6.978613 4.399652 4.882340 4.354684 8.986420 8.406413 5.775899 5.178289 4.968836 7.531472 7.239297 5.998977 9.191270 9.704933 10.434453 0.000000 7.592162 5.258337 2.430745 7.000469 5.890071 3.757063 3.763340 5.960233 8.038179 3.162670 3.118894 5.802820 5.194363 6.203467 5.620469 7.191010 5.009628 6.904580 9.300032 6.628939 6.926281 10.027845 1.099120 4.147849 6.928728 5.857957 8.206504 5.100539 5.789270 4.917433 9.930949 9.241799 7.515272 6.806765 6.492500 7.680682 7.448003 6.012756 9.587648 10.228322 11.037294 1.845394 0.000000 7.486429 4.895092 2.424790 6.442155 5.694839 2.852385 3.727764 5.100059 8.571362 3.776044 3.041537 6.266241 5.034280 6.297285 5.001767 6.994023 4.319075 7.541975 9.311448 6.547705 7.845094 10.129283 1.098575 4.205292 7.091660 4.969238 8.018179 4.755056 4.858642 5.470067 9.775847 9.408400 7.309322 6.676080 6.707450 8.530144 8.511192 7.037960 9.860294 10.189231 11.175878 1.831291 1.829613 0.000000 C11H21NO8S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.31459999999987 AuxInfo=1/0/N:22,21,23,20,19,17,18,15,14,13,16,12,9,10,11,7,8,6,4,5,1,3,2/E:(14,15)(16,17)/CRV:7.3,13.1,14.1,15.1,16.1,17.1/rA:44SSSOOOO1O1O1O1O1NCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s2;s2;;s3;s3;;s5;s12s13;s4s13;s1s4s14;s6s15;s9s12;s1;s2;s18;s19;s3;s13;s14;s15;s16;s17;s17;s12;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456078 0.1448617 0.1203135 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= 18528 NPrTT= 90643 LenC2= 15560 LenP2D= 45664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.16D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2279.50826486911 -2279.66830325917 -0.160038390068 -2276.03769341804 3.630609841130 -2279.66017674765 -3.622483329609 -2275.39460787413 4.265568873518 -2280.26511365970 -4.870505785566 -2279.83157316752 0.433540492182 -2280.39830810013 -0.566734932611 -2280.50716505444 -0.108856954314 -2280.61479006134 -0.107625006899 -2280.62498577255 -0.010195711202 -2280.63475291133 -0.009767138786 -2280.63569118150 -0.000938270172 -2280.63598487345 -0.000293691946 -2280.63610564374 -0.000120770288 -2280.63620402906 -0.000098385319 -2280.63623000484 -0.000025975789 -2280.63624856415 -0.000018559309 -2280.63656127853 -0.000312714374 -2280.63656143866 -0.000000160134 -2280.63656111083 0.000000327834 -2280.63656263169 -0.000001520866 -2280.63656319734 -0.000000565648 -2280.63656323493 -0.000000037584 -2280.63656323948 -0.000000004557 -2280.63656324035 -0.000000000869 -2280.63656324041 -0.000000000054 -2280.63656324042 -0.000000000010 -2280.63656324041 0.000000000004 -2280.63656324 29 2.272581618707e+03 -1.094724932728e+04 3.611405664575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 8.05D+02 1.12D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 4.30D+02 3.91D+00. 132 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.94D+00 1.96D-01. 132 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.53D-03 2.68D-03. 103 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 2.53D-07 5.16D-05. 13 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.46D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 3.10D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 647 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.535 -2.184 226.191 -5.649 4.503 188.772 551.025 25.664 479.568 -58.636 27.964 415.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6807.700S Tue Mar 6 03:03:28 2018 -88.33496 -88.33196 -88.06934 -18.82706 -18.82139 -18.80738 -18.80573 -18.80369 -18.80266 -18.78849 -18.73002 -14.02528 -10.00005 -9.98427 -9.98338 -9.98283 -9.97361 -9.97100 -9.96847 -9.96655 -9.91916 -9.89794 -9.89039 -7.92579 -7.92262 -7.67050 -5.94561 -5.94429 -5.94282 -5.94251 -5.94123 -5.93951 -5.69381 -5.68939 -5.67941 -1.02029 -1.01684 -0.97219 -0.94374 -0.94054 -0.93687 -0.91919 -0.91640 -0.84819 -0.75676 -0.74813 -0.72866 -0.72077 -0.70163 -0.66283 -0.65406 -0.62131 -0.61873 -0.59364 -0.56066 -0.55490 -0.53720 -0.52155 -0.50173 -0.49949 -0.48084 -0.46822 -0.46688 -0.46123 -0.45443 -0.44734 -0.43211 -0.42795 -0.42633 -0.42481 -0.41766 -0.41347 -0.40709 -0.40193 -0.39932 -0.39327 -0.38411 -0.37626 -0.36960 -0.35531 -0.34763 -0.34451 -0.33776 -0.33087 -0.32941 -0.31693 -0.31074 -0.30174 -0.29531 -0.28950 -0.28620 -0.28526 -0.28441 -0.27893 -0.27600 -0.27494 -0.27077 -0.26189 -0.26062 -0.22797 -0.21879 -0.20173 -0.18557 -0.14626 -0.14183 -0.08547 -0.08169 -0.03868 -0.02972 -0.02368 -0.01352 -0.00794 -0.00506 0.01553 0.03353 0.04249 0.06762 0.07191 0.08484 0.09381 0.09691 0.10666 0.11399 0.11755 0.12059 0.12182 0.12758 0.13183 0.13576 0.13785 0.14075 0.15124 0.15502 0.15971 0.16122 0.16579 0.17336 0.17750 0.18122 0.18685 0.19144 0.19497 0.20398 0.20578 0.21178 0.21297 0.21967 0.22222 0.22837 0.23391 0.24285 0.24481 0.24875 0.26718 0.26924 0.27555 0.28823 0.28916 0.29534 0.30128 0.31219 0.32211 0.33416 0.33833 0.34488 0.35078 0.35962 0.37122 0.38297 0.39167 0.39868 0.40577 0.41918 0.43235 0.44028 0.44216 0.44903 0.46374 0.47448 0.49208 0.49792 0.51414 0.51879 0.53087 0.54788 0.56228 0.56829 0.57806 0.58214 0.59873 0.61953 0.62776 0.63388 0.64086 0.64736 0.65667 0.68055 0.68632 0.69692 0.69975 0.71640 0.72976 0.74249 0.74869 0.76106 0.76606 0.77644 0.79186 0.80837 0.81753 0.82006 0.83223 0.83939 0.85020 0.86144 0.89019 0.89150 0.91206 0.91937 0.93717 0.94187 0.94939 0.95808 0.97428 0.98454 1.00637 1.01743 1.02664 1.03361 1.03697 1.04266 1.05159 1.06096 1.06489 1.06746 1.07501 1.07982 1.09245 1.10048 1.10691 1.12475 1.16223 1.17972 1.19396 1.19588 1.21876 1.24785 1.26904 1.30548 1.30773 1.34031 1.35340 1.42403 1.43754 1.47663 1.50788 1.52197 1.65345 1.69071 1.71910 1.81329 5.00817 5.01229 5.03322 5.04564 5.09052 5.11398 5.18769 5.19678 5.31773 7.20618 7.21352 7.43845 22.39706 22.41949 22.47647 22.51161 22.51692 22.52649 22.57705 22.61002 22.61601 22.63595 22.66284 31.51021 41.36580 41.37106 41.37978 41.39397 41.46454 41.49014 41.54422 41.56943 191.42105 191.43195 191.67988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S S O O O O O O O O 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 H H H H H 0.146375 1.041235 1.062419 -0.204173 -0.415571 -0.398133 -0.560863 -0.488835 -0.302555 -0.587215 -0.479342 -0.398660 -0.116577 -0.104623 -0.083185 -0.417806 -0.339315 0.275160 -0.599250 -0.714007 -0.781974 -0.652056 -0.751825 0.280865 0.311252 0.293177 0.304567 0.251067 0.271289 0.381675 0.255023 0.305863 0.297868 0.285584 0.292968 0.249849 0.247771 0.234040 0.226989 0.226499 0.222194 0.359561 0.278820 0.293856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S O O O O O O O O N C C C C C C C C C C C 0.146375 1.041235 1.062419 -0.204173 -0.415571 -0.398133 -0.560863 -0.488835 -0.302555 -0.587215 -0.479342 -0.016985 0.164288 0.206628 0.209992 -0.113238 0.183042 0.275160 -0.038364 0.162412 -0.050313 0.023626 0.180411 0.00000 1.43070634e+00 -9.11565826e-01 1.27543247e+00 3.11534822e+02 -2.18430300e+00 2.26191035e+02 -5.64908391e+00 4.50292566e+00 1.88771756e+02 -8.0801 -6.1098 -0.0020 -0.0006 0.0014 4.7592 14.2900 24.4523 26.0521 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9319 24.4161 25.6671 39.5802 44.0154 54.6384 57.0199 68.7829 69.2321 84.7375 94.4329 99.7288 105.8665 124.1371 141.9932 143.3785 146.0663 157.0913 164.5261 181.6291 202.0098 216.3776 232.6677 236.1046 237.1846 241.7248 250.2788 272.5885 294.7977 305.4655 324.2509 338.8129 345.9658 356.2234 362.1906 366.1467 407.9998 428.6260 474.1497 491.8373 516.1409 545.8695 582.6494 597.3995 603.4421 606.3505 626.1286 669.2974 729.4207 747.7302 768.7093 800.4804 826.5404 832.1252 834.2208 879.3904 901.4387 904.2367 909.9818 912.7875 926.0415 937.9190 988.1429 996.6570 997.7695 1008.6300 1011.8066 1031.3373 1038.2667 1040.7901 1043.5169 1059.7597 1069.9596 1075.6214 1096.1061 1125.9558 1200.7901 1209.2812 1225.9505 1248.7945 1252.7987 1261.3980 1284.8275 1293.5962 1306.8017 1312.2284 1318.6135 1335.6528 1342.7621 1349.8688 1360.1733 1387.4810 1394.4968 1414.3154 1416.4392 1419.3650 1437.8153 1442.3182 1453.0010 1463.1982 1466.4269 1469.3403 1481.5940 1515.1922 1605.7272 2983.7136 2988.8870 2993.5466 2998.6474 3015.6487 3027.3790 3039.9668 3046.2620 3074.4276 3076.3361 3078.9427 3085.6019 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