Gaussian 09 GINC-KIMIK2024 CBGUSER 000243504 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.2725999999997 0 1 AuxInfo=1/0/N:16,25,24,10,7,22,23,17,18,19,20,13,14,8,21,15,12,9,11,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s2;;s2s7;s1;s7;s5s6;s11;s9;s9;;s10;s13s15;s14s15;s12;s12;;s19s21;s20s21;s15;s21;s7;s7;s8;s8;s10;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10464.inp" -scrdir="/scratch/" chk=000243504.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 000243504 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 R47 R48 R49 1 1 1 1 2 2 5 6 7 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 25 3 4 6 9 6 8 11 11 8 10 26 27 28 29 13 14 16 30 31 12 19 20 17 32 18 33 17 18 24 34 35 36 37 38 22 39 23 40 22 23 25 41 42 43 44 45 46 47 48 1.4467 1.4395 1.7677 1.7104 1.387 1.4825 1.2226 1.4143 1.5248 1.5331 1.115 1.1078 1.1039 1.0991 1.4016 1.4018 1.5265 1.1092 1.108 1.4844 1.4068 1.4006 1.3943 1.1011 1.3931 1.0972 1.4056 1.4071 1.4916 1.0963 1.096 1.0959 1.0887 1.088 1.3922 1.0934 1.3965 1.0949 1.4074 1.4033 1.4928 1.0883 1.0882 1.0982 1.101 1.1008 1.1006 1.0979 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 3 3 3 4 4 6 6 1 1 2 8 8 8 10 10 26 2 2 2 7 7 28 1 1 13 7 7 7 16 16 30 5 5 6 11 11 19 9 9 17 9 9 18 17 17 18 10 10 10 34 34 35 13 13 15 14 14 15 12 12 22 12 12 23 22 22 23 19 19 21 20 20 21 15 15 15 43 43 44 21 21 21 46 46 47 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 6 9 6 9 9 8 2 11 11 10 26 27 26 27 27 7 28 29 28 29 29 13 14 14 16 30 31 30 31 31 6 12 12 19 20 20 17 32 32 18 33 33 18 24 24 34 35 36 35 36 36 15 37 37 15 38 38 22 39 39 23 40 40 23 25 25 21 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.339 105.1348 110.389 105.8616 111.9478 103.7682 112.8121 113.3984 127.1739 119.2573 112.7956 108.6527 109.7657 110.0693 110.4146 104.8254 100.6219 108.0694 109.3631 112.8493 114.7385 110.5344 120.5064 119.694 119.792 111.5824 109.833 109.8525 109.8603 109.7105 105.8412 115.266 124.0906 120.6424 117.5753 122.5527 119.8337 120.1323 119.9894 119.8744 120.3022 119.8813 119.8156 119.5831 119.8153 120.6016 111.6616 111.6969 111.1519 107.3069 107.3374 107.4496 120.171 119.7168 120.1117 120.0191 119.8812 120.0996 120.0897 119.4625 120.4473 120.0434 119.8121 120.1432 119.5406 119.7207 120.738 120.1998 119.8728 119.9263 120.287 119.5897 120.1231 113.1512 111.2278 111.3265 106.9654 106.9834 106.8452 111.0551 112.9839 111.496 106.9719 107.007 107.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 3 4 4 9 9 3 3 4 4 6 6 8 8 6 6 6 1 1 2 2 10 10 10 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 1 1 14 14 1 1 13 13 7 7 7 30 30 30 31 31 31 5 5 6 6 11 11 20 20 11 11 19 19 9 9 32 32 9 9 33 33 18 18 24 24 17 17 24 24 17 17 17 18 18 18 12 12 39 39 12 12 40 40 23 23 25 25 22 22 25 25 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 9 9 9 9 9 9 6 6 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 2 11 2 11 2 11 13 14 13 14 13 14 1 11 7 28 29 5 12 5 12 2 28 29 2 28 29 2 28 29 16 30 31 16 30 31 16 30 31 17 32 17 32 18 33 18 33 34 35 36 34 35 36 34 35 36 19 20 19 20 22 39 22 39 23 40 23 40 15 37 15 37 15 38 15 38 13 37 13 37 14 38 14 38 43 44 45 43 44 45 21 41 21 41 21 42 21 42 19 41 19 41 20 42 20 42 46 47 48 46 47 48 4.4799 179.6545 130.4993 -54.3262 -111.4877 63.6869 169.5454 -9.451 35.4577 -143.5387 -78.2537 102.75 -86.2316 98.1746 -176.8857 64.6403 -55.7406 -4.833 174.797 170.0902 -10.2799 109.27 -135.8024 -7.9772 -13.0558 101.8718 -130.303 -127.1518 -12.2243 115.6009 -178.2983 -56.2219 59.8018 -56.7714 65.305 -178.6713 58.4836 -179.44 -63.4164 -178.7874 1.9355 0.208 -179.0691 178.864 -0.8053 -0.1396 -179.8089 -59.8585 60.3091 -179.6915 178.0809 -61.7516 58.2478 62.1234 -177.7091 -57.7097 36.8819 -140.8601 -142.714 39.544 -178.731 0.9815 -0.925 178.7875 178.202 -2.2104 0.5093 -179.9031 -0.1485 -179.8992 179.1294 -0.6212 0.0117 -179.9124 179.6812 -0.2429 0.0201 179.7698 179.9921 -0.2582 0.0483 179.9722 -179.9235 0.0004 178.7778 -60.7885 58.2492 -1.2505 119.1832 -121.7791 0.7265 -179.6638 -178.9831 0.6266 0.1027 -179.7163 -179.4835 0.6975 -0.1138 -179.7233 179.5917 -0.0178 -0.3025 179.5155 179.9951 -0.1869 -64.4458 175.353 54.7932 115.2561 -4.9451 -125.5049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 288 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 48 48 48 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= 20100 NPrTT= 101169 LenC2= 16794 LenP2D= 50611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.04D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00296 0.00330 0.00411 0.00525 0.00774 0.00823 0.00876 0.01044 0.01542 0.01554 0.01587 0.01732 0.01760 0.01957 0.02022 0.02027 0.02069 0.02074 0.02079 0.02089 0.02100 0.02104 0.02107 0.02124 0.02126 0.02134 0.02160 0.02196 0.03479 0.03569 0.03784 0.04772 0.04848 0.05186 0.05507 0.05542 0.05590 0.06034 0.07154 0.07183 0.07282 0.07297 0.08006 0.08308 0.08775 0.10873 0.11115 0.11533 0.12183 0.12495 0.13041 0.13776 0.15822 0.15939 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16007 0.16007 0.16011 0.16025 0.16070 0.16114 0.18335 0.20117 0.21695 0.21966 0.22005 0.22038 0.22326 0.22593 0.22984 0.23507 0.23769 0.24369 0.24440 0.24987 0.25005 0.25387 0.25911 0.27827 0.28170 0.29125 0.29854 0.30184 0.30975 0.32209 0.32777 0.32814 0.32920 0.33057 0.33204 0.33314 0.33483 0.33581 0.33602 0.33637 0.33671 0.33772 0.33878 0.33904 0.33983 0.33994 0.34103 0.34133 0.34228 0.34427 0.34613 0.34961 0.35011 0.35039 0.35048 0.35409 0.38831 0.41351 0.41424 0.41717 0.42045 0.44546 0.44803 0.44893 0.45020 0.45539 0.45763 0.46600 0.47016 0.47376 0.52464 0.65991 0.92483 0.97357 RFO step: Lambda=-3.53411263D-08. 1 2 3 0.00168111 0.00000124 0.00000000 0.00000330 0.00000323 0.00000323 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 R45 R46 R47 R48 R49 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 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.07389 3.07353 3.89175 3.55393 2.65866 2.88054 2.40090 2.67818 2.88284 2.92159 2.09132 2.09711 2.08727 2.09165 2.65286 2.65076 2.91629 2.09162 2.09649 2.83363 2.68676 2.68036 2.66494 2.06567 2.67131 2.06829 2.68761 2.68130 2.86809 2.09101 2.09016 2.08860 2.07141 2.07053 2.65675 2.06888 2.66708 2.06634 2.68705 2.68015 2.86734 2.07262 2.07160 2.08423 2.09011 2.08970 2.09069 2.08461 2.09021 2.07744 1.73980 1.89164 1.96613 1.93469 1.83110 1.98295 1.95568 1.98376 2.16873 1.99501 1.89368 1.87191 1.92473 1.91091 1.86235 1.85602 1.87142 1.87837 1.95371 1.97171 1.92681 2.06913 2.04767 2.16559 1.95801 1.90438 1.90801 1.91374 1.91595 1.86117 2.05505 2.13619 2.08774 2.03151 2.17229 2.07812 2.04603 2.10358 2.13343 2.04776 2.10436 2.13095 2.07332 2.09970 2.11017 1.93959 1.93658 1.94356 1.87892 1.88148 1.88099 2.11817 2.07826 2.08674 2.11549 2.07986 2.08783 2.10202 2.06729 2.11386 2.09379 2.09665 2.09263 2.06040 2.10593 2.11682 2.11251 2.08605 2.08461 2.11931 2.08131 2.08255 1.94916 1.93857 1.94016 1.88171 1.88278 1.86813 1.93924 1.94884 1.94123 1.88142 1.86649 1.88321 -0.40796 -2.97715 1.81210 -0.75708 -2.36480 1.34920 2.90416 -0.19638 0.59411 -2.50644 -1.53282 1.64982 -1.28351 1.21425 2.93528 0.84257 -1.23042 -0.34582 2.89184 -2.83460 0.40306 1.13076 -3.11400 -0.92588 -1.02497 1.01346 -3.08161 -3.03063 -0.99220 1.19591 3.09214 -1.06677 0.96253 -1.05213 1.07215 3.10144 0.99194 3.11622 -1.13767 -3.09198 0.06719 0.00558 -3.11843 3.09599 -0.02951 -0.00207 -3.12757 -1.05132 1.03869 3.13395 3.11295 -1.08023 1.01503 1.07376 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0.00001 0.00004 0.00002 0.00005 -0.00002 0.00000 -0.00003 -0.00001 -0.00032 -0.00030 -0.00033 -0.00037 -0.00035 -0.00037 -0.00038 -0.00036 -0.00039 -0.00041 -0.00047 -0.00037 -0.00043 0.00000 -0.00006 0.00006 0.00000 0.00003 0.00008 -0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 0.00001 0.00003 0.00004 -0.00047 -0.00049 -0.00049 -0.00050 -0.00052 -0.00052 -0.00007 -0.00008 -0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00005 0.00006 0.00015 0.00016 -0.00002 -0.00003 -0.00012 -0.00013 0.00145 0.00139 0.00145 0.00155 0.00149 0.00155 0.00008 0.00001 0.00041 -0.00003 -0.00007 0.00012 0.00003 -0.00004 -0.00001 0.00005 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 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0.00019 0.00024 0.00021 0.00001 0.00006 0.00003 0.00010 0.00015 0.00012 -0.00002 0.00001 0.00005 0.00008 0.00001 0.00000 -0.00005 -0.00006 -0.00055 -0.00055 -0.00056 -0.00055 -0.00055 -0.00056 -0.00059 -0.00059 -0.00061 -0.00040 -0.00043 -0.00042 -0.00046 -0.00002 -0.00007 0.00001 -0.00003 0.00005 0.00013 0.00001 0.00009 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00005 -0.00006 0.00001 0.00003 0.00005 0.00006 -0.00071 -0.00074 -0.00074 -0.00074 -0.00077 -0.00077 -0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00007 -0.00006 0.00008 0.00007 0.00021 0.00020 -0.00005 -0.00006 -0.00019 -0.00020 0.00226 0.00217 0.00225 0.00239 0.00230 0.00239 3.07398 3.07354 3.89216 3.55390 2.65859 2.88065 2.40093 2.67814 2.88284 2.92164 2.09132 2.09708 2.08727 2.09166 2.65288 2.65075 2.91629 2.09162 2.09649 2.83370 2.68676 2.68039 2.66494 2.06567 2.67133 2.06829 2.68763 2.68130 2.86811 2.09103 2.09017 2.08861 2.07141 2.07054 2.65677 2.06888 2.66710 2.06634 2.68705 2.68017 2.86735 2.07263 2.07161 2.08423 2.09012 2.08970 2.09068 2.08462 2.09024 2.07750 1.73981 1.89163 1.96588 1.93467 1.83134 1.98315 1.95527 1.98357 2.16865 1.99489 1.89361 1.87202 1.92473 1.91093 1.86242 1.85591 1.87145 1.87834 1.95383 1.97173 1.92677 2.06904 2.04774 2.16561 1.95806 1.90433 1.90796 1.91379 1.91594 1.86119 2.05512 2.13615 2.08771 2.03148 2.17234 2.07810 2.04601 2.10357 2.13346 2.04775 2.10438 2.13094 2.07331 2.09969 2.11018 1.93962 1.93655 1.94357 1.87892 1.88147 1.88099 2.11818 2.07826 2.08673 2.11549 2.07986 2.08783 2.10203 2.06728 2.11387 2.09379 2.09666 2.09262 2.06038 2.10594 2.11683 2.11252 2.08603 2.08462 2.11932 2.08131 2.08254 1.94916 1.93856 1.94018 1.88170 1.88279 1.86813 1.93928 1.94883 1.94119 1.88147 1.86648 1.88317 -0.40869 -2.97688 1.81133 -0.75687 -2.36559 1.34940 2.90438 -0.19623 0.59427 -2.50633 -1.53249 1.65009 -1.28331 1.21327 2.93408 0.84128 -1.23167 -0.34638 2.89131 -2.83390 0.40379 1.13025 -3.11446 -0.92629 -1.02533 1.01314 -3.08187 -3.03110 -0.99263 1.19554 3.09233 -1.06653 0.96273 -1.05212 1.07222 3.10147 0.99204 3.11638 -1.13755 -3.09200 0.06721 0.00563 -3.11835 3.09599 -0.02951 -0.00213 -3.12763 -1.05187 1.03814 3.13339 3.11240 -1.08078 1.01447 1.07317 -3.12001 -1.02476 0.38480 -2.70215 -2.85753 0.33871 -3.11303 0.02362 -0.02298 3.11368 3.09745 -0.02793 0.01186 -3.11352 -0.00581 3.14150 3.11784 -0.01803 -0.00130 -3.13977 3.12394 -0.01453 0.00271 3.13855 3.14133 -0.00601 0.00099 3.13944 -3.13762 0.00084 3.11848 -1.06343 1.01469 -0.02614 2.07514 -2.12993 0.01735 -3.12959 -3.11917 0.01707 0.00510 -3.12999 3.13052 -0.00457 -0.00035 -3.13661 3.13260 -0.00366 -0.01088 3.12420 3.13941 -0.00870 -1.06223 3.11970 1.01496 2.07044 -0.03082 -2.13556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.007143 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.678642e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 5 6 7 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 25 3 4 6 9 6 8 11 11 8 10 26 27 28 29 13 14 16 30 31 12 19 20 17 32 18 33 17 18 24 34 35 36 37 38 22 39 23 40 22 23 25 41 42 43 44 45 46 47 48 1.6266 1.6264 2.0594 1.8807 1.4069 1.5243 1.2705 1.4172 1.5255 1.546 1.1067 1.1097 1.1045 1.1069 1.4038 1.4027 1.5432 1.1068 1.1094 1.4995 1.4218 1.4184 1.4102 1.0931 1.4136 1.0945 1.4222 1.4189 1.5177 1.1065 1.1061 1.1052 1.0961 1.0957 1.4059 1.0948 1.4114 1.0935 1.4219 1.4183 1.5173 1.0968 1.0962 1.1029 1.106 1.1058 1.1063 1.1031 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 3 3 3 4 4 6 6 1 1 2 8 8 8 10 10 26 2 2 2 7 7 28 1 1 13 7 7 7 16 16 30 5 5 6 11 11 19 9 9 17 9 9 18 17 17 18 10 10 10 34 34 35 13 13 15 14 14 15 12 12 22 12 12 23 22 22 23 19 19 21 20 20 21 15 15 15 43 43 44 21 21 21 46 46 47 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 6 9 6 9 9 8 2 11 11 10 26 27 26 27 27 7 28 29 28 29 29 13 14 14 16 30 31 30 31 31 6 12 12 19 20 20 17 32 32 18 33 33 18 24 24 34 35 36 35 36 36 15 37 37 15 38 38 22 39 39 23 40 40 23 25 25 21 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.0284 99.6831 108.383 112.6511 110.8499 104.9141 113.6149 112.052 113.661 124.2589 114.3054 108.5001 107.2524 110.279 109.487 106.7047 106.342 107.2243 107.6227 111.9391 112.9709 110.3983 118.5525 117.3228 124.0791 112.1859 109.1127 109.3211 109.6495 109.7759 106.6374 117.7455 122.3948 119.6186 116.397 124.4632 119.0675 117.229 120.5264 122.2366 117.328 120.5711 122.0943 118.7923 120.3037 120.9038 111.1303 110.9581 111.358 107.6543 107.8008 107.7725 121.3623 119.0753 119.5616 121.2084 119.1673 119.6241 120.4368 118.4473 121.1153 119.9652 120.1293 119.8991 118.0522 120.661 121.2848 121.0381 119.5217 119.4395 121.4274 119.2502 119.3213 111.6786 111.072 111.1629 107.8143 107.8753 107.036 111.11 111.6601 111.2241 107.7972 106.9419 107.9002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3 3 4 4 9 9 3 3 4 4 6 6 8 8 6 6 6 1 1 2 2 10 10 10 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 1 1 14 14 1 1 13 13 7 7 7 30 30 30 31 31 31 5 5 6 6 11 11 20 20 11 11 19 19 9 9 32 32 9 9 33 33 18 18 24 24 17 17 24 24 17 17 17 18 18 18 12 12 39 39 12 12 40 40 23 23 25 25 22 22 25 25 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 9 9 9 9 9 9 6 6 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 2 11 2 11 2 11 13 14 13 14 13 14 1 11 7 28 29 5 12 5 12 2 28 29 2 28 29 2 28 29 16 30 31 16 30 31 16 30 31 17 32 17 32 18 33 18 33 34 35 36 34 35 36 34 35 36 19 20 19 20 22 39 22 39 23 40 23 40 15 37 15 37 15 38 15 38 13 37 13 37 14 38 14 38 43 44 45 43 44 45 21 41 21 41 21 42 21 42 19 41 19 41 20 42 20 42 46 47 48 46 47 -23.3746 -170.578 103.8257 -43.3778 -135.4932 77.3034 166.3962 -11.252 34.04 -143.6082 -87.8244 94.5275 -73.5394 69.5714 168.1789 48.2759 -70.4981 -19.8138 165.6905 -162.4108 23.0935 64.7875 -178.419 -53.0492 -58.7263 58.0672 -176.563 -173.6425 -56.849 68.5208 177.1665 -61.1212 55.1487 -60.2827 61.4297 177.6995 56.834 178.5464 -65.1838 -177.1575 3.8498 0.3197 -178.6729 177.3871 -1.691 -0.1187 -179.1968 -60.2364 59.5124 179.562 178.3588 -61.8925 58.1571 61.5219 -178.7293 -58.6797 22.0701 -154.797 -163.7001 19.4329 -178.3622 1.3573 -1.3173 178.4022 177.4679 -1.6077 0.6787 -178.3969 -0.3326 179.9948 178.6415 -1.0311 -0.0759 -179.8961 178.9871 -0.8331 0.1562 179.8272 179.9883 -0.3408 0.056 179.8754 -179.7751 0.0443 178.7162 -60.8877 58.1797 -1.4553 118.9408 -121.9918 0.9973 -179.3094 -178.7146 0.9787 0.2914 -179.3363 179.3691 -0.2586 -0.0248 -179.7184 179.4724 -0.2212 -0.6204 179.007 179.8857 -0.4869 -60.9905 178.6215 58.0237 118.4903 -1.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:16,25,24,10,7,22,23,17,18,19,20,13,14,8,21,15,12,9,11,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s2;;s2s7;s1;s7;s5s6;s11;s9;s9;;s10;s13s15;s14s15;s12;s12;;s19s21;s20s21;s15;s21;s7;s7;s8;s8;s10;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.644966 0.000000 1.446668 2.701076 0.000000 1.439473 3.630649 2.478295 0.000000 3.021334 3.486485 4.352441 3.076397 0.000000 1.767728 1.386966 2.559901 2.566689 2.229613 0.000000 4.583924 2.314327 4.056200 5.388916 5.622802 3.605944 0.000000 3.362073 1.482479 3.138163 3.968055 4.369454 2.390773 1.524803 0.000000 1.710395 3.654866 2.596614 2.614955 3.193871 2.736690 5.795763 4.762923 0.000000 5.808369 3.346877 5.486174 6.483374 6.220253 4.532635 1.533052 2.546892 6.995097 0.000000 2.854194 2.416882 3.920158 3.234488 1.222630 1.414305 4.465489 3.302655 3.398095 5.013364 0.000000 4.205802 2.858190 5.055702 4.600909 2.394285 2.518647 4.355117 3.504123 4.782836 4.441068 1.484366 0.000000 2.706258 4.575383 3.883125 3.061928 2.852553 3.412088 6.840922 5.701812 1.401600 7.890490 3.527572 4.905454 0.000000 2.695504 4.175031 2.919765 3.813212 4.427651 3.651965 6.094757 5.350260 1.401762 7.387658 4.462347 5.699153 2.425234 0.000000 4.514545 6.053301 5.190812 5.223199 4.989247 5.242246 8.190129 7.360469 2.804337 9.319104 5.484339 6.668963 2.426879 2.425288 0.000000 7.042744 4.537920 6.547222 7.846791 7.575531 5.834329 2.530225 3.897543 8.112832 1.526490 6.354765 5.717159 9.082656 8.304874 10.268609 0.000000 3.999837 5.702314 5.012211 4.419308 3.928906 4.645670 7.966125 6.940661 2.422938 9.006917 4.653612 5.899594 1.394303 2.798029 1.405599 10.110236 0.000000 3.992683 5.384883 4.307468 4.970839 5.189071 4.824491 7.332836 6.653376 2.424092 8.567650 5.397735 6.574923 2.801082 1.393088 1.407113 9.414829 2.430747 0.000000 5.239016 4.151908 6.206938 5.314019 2.918507 3.689077 5.410933 4.521578 5.836059 5.237219 2.472998 1.406792 5.720126 6.885145 7.621414 6.528355 6.683221 7.705227 0.000000 4.818584 2.779317 5.360229 5.510355 3.580310 3.068139 3.802761 3.455354 5.343973 3.688872 2.530268 1.400581 5.685210 5.977624 7.103113 4.730284 6.573952 6.827921 2.429218 0.000000 6.937263 5.027928 7.591382 7.318180 5.047366 5.187922 5.509290 5.266325 7.518594 4.764116 4.288596 2.805480 7.607672 8.290916 9.147308 5.630245 8.448766 9.069040 2.426982 2.428237 0.000000 6.521730 5.069939 7.376177 6.654764 4.280438 4.878735 5.905513 5.297854 7.125006 5.371005 3.761101 2.425078 7.037053 8.087573 8.808102 6.486004 7.928205 8.874835 1.392170 2.801617 1.407439 0.000000 6.193807 4.029531 6.685174 6.817601 4.757676 4.432431 4.486413 4.430673 6.730574 3.884318 3.801526 2.422907 7.010055 7.332901 8.363699 4.678245 7.836388 8.125927 2.799666 1.396540 1.403305 2.428523 0.000000 6.006080 7.447048 6.642689 6.673581 6.250565 6.672347 9.557766 8.795359 4.295889 10.652173 6.805656 7.896011 3.789293 3.794640 1.491579 11.532882 2.507062 2.518263 8.787598 8.277065 10.222169 9.909702 9.458936 0.000000 8.411864 6.391441 9.008921 8.786168 6.509567 6.655707 6.550277 6.513184 8.993219 5.547126 5.781049 4.298250 9.071000 9.721327 10.534593 6.139949 9.862099 10.463423 3.789223 3.799421 1.492803 2.508508 2.517766 11.548514 0.000000 4.548550 2.209687 3.975052 5.595242 5.637290 3.595088 1.114989 2.157717 5.481278 2.183252 4.493188 4.432293 6.571936 5.568896 7.632279 2.760220 7.564954 6.708947 5.648851 3.689078 5.648068 6.160401 4.439374 8.929077 6.703228 0.000000 4.992679 3.124983 4.185782 5.747302 6.462594 4.348714 1.107835 2.166756 6.284504 2.182284 5.363917 5.392402 7.437475 6.483230 8.726765 2.776203 8.576450 7.760623 6.422349 4.906893 6.567344 6.939235 5.574424 10.106006 7.557526 1.761426 0.000000 3.030850 2.105108 2.551921 3.488461 4.684336 2.677399 2.202452 1.103885 4.606816 3.403401 3.802538 4.318545 5.636629 5.189203 7.326398 4.648460 6.921659 6.560955 5.284714 4.462222 6.284246 6.181880 5.503209 8.796025 7.552736 2.815917 2.338535 0.000000 3.819556 2.118046 3.919919 4.118076 4.153958 2.627459 2.221618 1.099066 5.246315 2.617129 3.106551 3.054724 5.974828 6.035130 7.850525 4.126981 7.256678 7.305621 3.798829 3.216168 4.623901 4.512461 4.042182 9.283553 5.850959 2.993080 2.923932 1.810427 0.000000 5.770980 3.217288 5.703654 6.441494 5.659056 4.261061 2.175896 2.772116 6.818644 1.109228 4.451864 3.628134 7.561936 7.291852 9.011597 2.170490 8.628815 8.391375 4.359237 2.753615 3.678810 4.375400 2.786461 10.301265 4.495393 2.554556 3.099047 3.809416 2.607580 0.000000 6.147741 3.921233 5.866145 6.599060 6.511163 4.937586 2.175223 2.799799 7.498561 1.107995 5.357985 4.783186 8.347774 8.025403 9.972355 2.167647 9.549100 9.266796 5.356650 4.271523 5.001148 5.448217 4.394173 11.352564 5.711620 3.101312 2.542853 3.488659 2.560127 1.768902 0.000000 2.868048 4.688664 4.243276 2.767724 2.234716 3.363075 6.946270 5.666622 2.172513 7.876222 3.178878 4.551050 1.101128 3.424004 3.424453 9.176446 2.164726 3.902143 5.139768 5.554689 7.239040 6.493161 6.827716 4.670583 8.698143 6.830918 7.588998 5.620593 5.741471 7.491561 8.214907 0.000000 2.846350 3.974403 2.505182 4.102654 5.051021 3.791775 5.577651 5.023184 2.168256 6.961162 4.848514 5.988199 3.419629 1.097217 3.419600 7.761100 3.895236 2.159762 7.264150 6.090837 8.486034 8.408792 7.422110 4.676233 9.886521 5.002296 5.826403 4.791852 5.858910 7.008631 7.628146 4.329786 0.000000 7.364660 5.039514 6.681806 8.146009 8.252524 6.360744 2.799495 4.230799 8.516835 2.183492 7.047569 6.562528 9.585197 8.642874 10.746678 1.096342 10.642069 9.798700 7.403069 5.669408 6.663581 7.442643 5.728094 12.034897 7.186953 3.114434 2.591758 4.761969 4.575338 3.094880 2.538650 9.715426 7.992215 0.000000 7.058874 4.518678 6.545469 8.023884 7.602834 5.856233 2.803415 4.216183 7.931132 2.183675 6.390246 5.778259 8.915304 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8.176273 6.860927 6.921418 6.611052 7.060237 10.374603 9.330068 4.310656 11.073165 7.273165 8.466380 3.854982 3.859585 1.517728 12.280571 2.550399 2.555145 9.122910 9.150700 10.911877 10.325392 10.346491 0.000000 8.688345 6.662526 9.453994 9.002592 6.581501 6.751102 7.389539 6.783306 9.453345 6.654375 5.872497 4.376708 9.519087 10.251476 11.178476 7.738926 10.421079 11.084617 3.850822 3.861498 1.517331 2.554341 2.559066 12.282054 0.000000 4.414906 2.638731 3.503667 5.158460 6.017708 3.888949 1.106682 2.150210 5.992265 2.191119 5.010933 5.376366 7.142624 6.226073 8.572007 2.821490 8.352997 7.598017 6.575850 5.060048 7.124782 7.340069 6.036029 10.024771 8.309619 0.000000 5.201416 3.399824 4.668050 5.472298 6.286567 4.545891 1.109742 2.136114 6.978867 2.183222 5.296860 5.401522 7.934823 7.490663 9.702032 2.783113 9.258454 8.888994 6.326403 5.173475 6.766280 6.932323 5.915535 11.197879 7.827779 1.778285 0.000000 2.888507 2.130878 2.885633 3.037474 4.101366 2.607025 2.192343 1.104537 4.732946 3.542521 3.364282 4.029723 5.559183 5.496057 7.514331 4.752417 6.925603 6.879054 4.978158 4.387960 6.257449 5.996886 5.528062 9.029136 7.614118 2.500977 2.475112 0.000000 4.056142 2.137814 4.349104 4.261428 4.018027 2.781645 2.206885 1.106855 5.677549 2.832944 2.995513 2.928837 6.318147 6.499950 8.323158 4.265493 7.649416 7.800480 3.774028 3.048611 4.607700 4.514805 3.940756 9.795624 5.882319 3.099203 2.568943 1.815865 0.000000 5.482043 2.667601 5.033713 6.437233 6.008281 3.998817 2.176216 2.838199 6.738422 1.106836 4.762979 4.486338 7.734104 6.962748 9.054743 2.180691 8.837218 8.181355 5.696120 3.556094 5.455910 6.090741 4.176809 10.415606 6.447855 2.527113 3.093216 3.852676 3.159955 0.000000 6.099840 3.384740 5.885377 6.656909 6.222220 4.594915 2.180831 2.796826 7.592210 1.109413 5.006868 4.452857 8.427757 8.082709 10.092251 2.184242 9.653931 9.359954 5.341418 3.652554 4.917057 5.528383 3.939519 11.509750 5.759189 3.101649 2.546494 3.811609 2.595627 1.777368 0.000000 2.946090 5.158473 4.463822 2.876219 2.518372 3.801688 7.196799 5.805085 2.173593 8.112855 3.552755 4.908724 1.093103 3.458193 3.470851 9.531017 2.197306 3.932453 5.312716 6.057282 7.586729 6.685626 7.288617 4.746194 9.051709 7.227361 7.780897 5.340869 5.977150 7.796758 8.265541 0.000000 2.915341 4.434181 2.564266 4.331533 5.080344 3.920808 6.150722 5.501309 2.174220 6.962554 4.989283 6.256479 3.460027 1.094493 3.469467 7.949600 3.930662 2.200055 7.433333 6.581450 8.925817 8.669931 7.956909 4.753272 10.384811 5.554830 6.973660 5.229711 6.322364 6.418182 7.655631 4.344342 0.000000 7.408273 5.039584 6.685330 7.942387 8.301817 6.402318 2.833373 4.246242 9.015640 2.199342 7.140055 6.865743 10.058694 9.300273 11.577180 1.106516 11.295590 10.637470 7.803314 6.126946 7.430342 8.043863 6.449550 13.012235 8.136248 3.194206 2.597453 4.925381 4.482686 3.107846 2.549183 10.006852 8.638046 0.000000 6.899145 4.581220 5.938765 7.751079 8.136048 5.981118 2.824836 4.268078 8.299317 2.196823 6.964976 6.883398 9.475594 8.334336 10.674231 1.106065 10.596171 9.605634 8.047332 6.066791 7.797342 8.439085 6.596350 12.044499 8.639076 2.631263 3.133077 4.950902 4.828129 2.545559 3.109418 9.614644 7.551626 1.786083 0.000000 7.780942 5.085407 7.111028 8.581614 8.404927 6.457295 3.529118 4.771633 9.158085 2.201249 7.157779 6.695948 10.201480 9.315055 11.505270 1.105239 11.328334 10.549679 7.703780 5.657390 6.935109 7.798517 5.804775 12.859737 7.519257 3.832984 3.804859 5.679020 4.957113 2.527211 2.533734 10.238174 8.649749 1.787085 1.786399 0.000000 4.999557 7.167038 6.218410 5.229858 4.635290 5.826922 9.378444 8.076316 3.398681 10.179028 5.628101 6.836405 2.166254 3.932718 2.182311 11.558998 1.096142 3.439455 7.192980 7.845706 9.300972 8.447641 9.004646 2.752078 10.687581 9.276732 10.072846 7.689687 8.312376 9.686670 10.404652 2.526261 5.026774 12.155838 11.537748 12.193369 0.000000 4.984778 6.654807 5.037006 6.160594 6.391517 5.895872 8.596731 7.855928 3.401321 9.277457 6.618185 7.845178 3.935505 2.169901 2.179605 10.283904 3.439984 1.095679 8.860969 8.238221 10.402332 10.074520 9.532829 2.762225 11.816593 8.038857 9.460983 7.613168 8.557425 8.601672 9.915306 5.028090 2.529317 11.048956 9.875653 10.880654 4.347280 0.000000 5.235368 4.823414 6.564340 5.053447 2.514379 4.022695 6.366437 4.982034 5.842094 6.661619 2.637673 2.168635 5.516674 7.027645 7.627892 8.178165 6.526493 7.829515 1.094807 3.432042 3.458631 2.183095 3.908718 8.817755 4.735896 7.078273 6.803870 5.174614 4.247051 6.519390 6.157433 4.754324 7.487485 8.528785 8.790149 8.580519 6.652950 8.804857 0.000000 4.781778 2.337879 5.127273 5.725279 4.041712 2.748972 3.861645 3.236514 5.600190 3.440605 2.830899 2.182769 6.213537 6.076712 7.619078 4.831985 7.208671 7.092840 3.442858 1.093459 3.453329 3.916709 2.173969 8.896031 4.732097 4.366771 4.792145 4.148866 3.064702 2.740549 3.322146 6.160074 5.943214 5.606900 5.278819 5.020189 7.878028 7.689959 4.337892 0.000000 7.483278 6.301841 8.617292 7.416600 4.896914 5.903558 7.418221 6.342204 8.156203 7.245693 4.650643 3.444396 7.907354 9.218598 9.837079 8.610928 8.823398 10.000098 2.167731 3.920128 2.181247 1.096782 3.431655 10.940944 2.757087 8.314795 7.785159 6.834516 5.382332 7.134523 6.446914 7.212937 9.579843 8.920094 9.428371 8.737130 8.909403 10.898545 2.512197 5.013478 0.000000 7.157407 4.669992 7.565959 7.879315 5.812283 5.104147 5.429138 5.087997 7.960977 4.477206 4.745957 3.438990 8.383816 8.489412 9.799477 5.546109 9.311062 9.404476 3.910325 2.169259 2.176240 3.430905 1.096245 10.971075 2.764170 6.173860 6.117613 6.094771 4.514152 3.989274 3.849433 8.186446 8.403163 6.204209 6.292174 5.298403 9.829734 9.988218 5.004733 2.492091 4.341089 0.000000 6.678245 8.529640 7.118824 7.564261 7.367208 7.534099 10.666999 9.743325 4.831919 11.319489 7.897595 9.071796 4.649456 4.072501 2.180973 12.438315 3.472574 2.661008 9.837939 9.626278 11.497794 11.018495 10.827512 1.102925 12.857807 10.225489 11.525883 9.479829 10.290934 10.613863 11.836255 5.626638 4.779850 13.211656 12.117597 12.992966 3.823904 2.405846 9.621491 9.262052 11.695171 11.367227 0.000000 6.655217 8.887082 7.369250 7.172816 7.123436 7.729287 11.023980 9.937915 4.816806 11.823611 7.900254 9.152404 4.209956 4.499516 2.175757 13.042490 2.876210 3.279455 9.727927 9.941272 11.651998 10.967752 11.153776 1.106039 13.037929 10.672581 11.782925 9.535189 10.396794 11.230137 12.250933 4.993983 5.413019 13.720570 12.806555 13.675047 2.821795 3.518712 9.318379 9.736672 11.524638 11.833721 1.784983 0.000000 6.680638 8.451833 7.486429 7.408020 6.630764 7.286834 10.755617 9.658226 4.820853 11.349052 7.326830 8.392046 4.198948 4.515353 2.176734 12.607136 2.859530 3.297817 8.947292 9.070145 10.659709 10.069768 10.173734 1.105821 11.965885 10.490953 11.612652 9.443039 10.025727 10.644871 11.708705 4.969240 5.439775 13.370874 12.439596 13.120160 2.786773 3.547862 8.644308 8.893228 10.632148 10.800875 1.785500 1.778432 0.000000 9.232453 7.393123 10.102992 9.547910 6.900678 7.324369 8.338866 7.639834 9.817936 7.638484 6.337768 4.884028 9.757789 10.616665 11.318710 8.755806 10.548508 11.336192 4.207909 4.500812 2.176120 2.882935 3.280609 12.324508 1.106348 9.221759 8.824304 8.429283 6.759486 7.350254 6.789245 9.282642 10.835676 9.197496 9.620199 8.523942 10.722938 12.069615 4.977184 5.393235 2.829728 3.514421 12.923182 13.075991 11.913856 0.000000 9.091514 6.814597 9.697706 9.545211 7.224393 7.084089 7.376390 6.975495 9.880863 6.436656 6.383200 4.894905 10.071617 10.564426 11.616328 7.367011 10.966489 11.413973 4.641494 4.076941 2.180549 3.474900 2.667800 12.719412 1.103129 8.265416 7.845599 7.903968 6.153555 6.182879 5.561148 9.695448 10.601981 7.810152 8.266850 7.002674 11.308268 12.071639 5.615032 4.753991 3.828242 2.411237 13.217578 13.532574 12.420096 1.785204 0.000000 9.117341 7.133319 9.894360 9.264107 7.023424 7.259683 7.607619 7.026363 10.018899 6.930445 6.353415 4.886080 10.063209 10.900610 11.873643 7.961147 11.036513 11.794740 4.200896 4.518003 2.177358 2.865004 3.304543 13.022448 1.106093 8.602145 7.896440 7.805006 6.035772 6.894704 5.939662 9.508689 11.031915 8.214010 8.931608 7.771297 11.279521 12.571219 4.970388 5.422029 2.793299 3.557132 13.641035 13.728480 12.738651 1.777819 1.786167 0.000000 0.2649240 0.1147555 0.0908808 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= 285 285 286 286 287 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 101169 LenC2= 16337 LenP2D= 48638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.76D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1488.88896717277 -1488.46679339353 0.422173779235 -1489.41367295087 -0.946879557336 -1489.42906936510 -0.015396414229 -1489.58744931403 -0.158379948930 -1489.74514741603 -0.157698102007 -1489.74517776478 -0.000030348746 -1489.74824718968 -0.003069424901 -1489.74836542083 -0.000118231154 -1489.74837745502 -0.000012034185 -1489.74844517465 -0.000067719626 -1489.74845059127 -0.000005416622 -1489.74844868012 0.000001911148 -1489.74845110928 -0.000002429159 -1489.74845117897 -0.000000069690 -1489.74845118140 -0.000000002434 -1489.74845118171 -0.000000000303 -1489.74845118180 -0.000000000089 -1489.74845118172 0.000000000077 -1489.74845118 19 1.485782673501e+03 -8.358080189740e+03 2.949351108313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. 7.73528255e-01 9.29557177e-01 -1.65714398e+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 45 46 47 48 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004611735 0.095124333 -0.062012893 0.002178074 -0.006025149 -0.015807775 -0.005752988 -0.165767083 -0.074659825 0.001694417 0.022685522 0.192697719 -0.028489879 0.049214246 0.038442149 0.047139977 0.021829057 -0.019148787 0.003611026 -0.010642146 -0.000144612 -0.005531086 -0.011043998 -0.005260830 -0.048665188 0.037643822 -0.028925753 0.002734645 0.002459889 0.000945831 0.007283588 -0.035701273 -0.019114666 -0.005817654 -0.008224755 0.001075608 0.009639975 0.008052930 0.020189398 0.007460294 -0.019012417 -0.006051018 -0.004708153 0.001507886 -0.004964041 0.005265730 -0.000265710 -0.001650739 0.000752417 -0.000909083 0.000273854 -0.001654663 0.002658669 -0.000072112 -0.005832353 0.004610754 0.010471534 -0.005828236 -0.007254386 -0.011218908 0.006741930 0.000986716 -0.002883968 0.000943106 0.001720129 0.001692388 -0.000160356 0.000680463 -0.002786722 -0.009737301 0.007768076 -0.005707448 0.011736101 0.003744322 -0.003954391 0.001842459 0.000384827 0.005118010 0.002646904 -0.000211789 0.000208086 0.000558954 0.000630801 0.001238018 0.003603500 0.001872753 0.001221451 -0.000999798 -0.001861147 0.000315780 -0.000182133 -0.000865462 0.000504406 -0.002989178 -0.003518674 -0.004036210 0.000684087 0.000278201 0.001679027 -0.000993826 -0.006464460 0.001017243 -0.003877473 0.002357508 -0.005252589 0.006482927 0.001131716 -0.001254050 -0.000918491 0.003773571 0.001683268 -0.002543353 -0.001371553 -0.003520954 -0.001647943 -0.000182617 0.000801288 0.001396239 0.002090953 0.000820016 0.003412834 0.002847096 0.002867439 0.002473984 -0.000681805 -0.004532103 -0.000515164 -0.002893384 -0.002456432 -0.002334460 0.001432257 0.002594902 0.001188479 0.003522186 -0.000376367 0.000818765 0.004170332 0.000112304 -0.000584201 -0.002165289 -0.003341249 0.002861732 -0.000116833 0.003164722 0.192697719 0.026458836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1489.84258510277 -1489.84260229770 -0.000017194921 -1489.84260149786 0.000000799833 -1489.84260234895 -0.000000851084 -1489.84260243053 -0.000000081587 -1489.84260244723 -0.000000016699 -1489.84260245107 -0.000000003835 -1489.84260245190 -0.000000000829 -1489.84260245193 -0.000000000035 -1489.84260245196 -0.000000000033 -1489.84260245 10 1.483385126900e+03 -8.158264458837e+03 2.851504707570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -88.286459 -18.834280 -18.767461 -18.766186 -18.754479 -14.081336 -10.017471 -9.958145 -9.954373 -9.937172 -9.932320 -9.931808 -9.931796 -9.928420 -9.923780 -9.922054 -9.919670 -9.917860 -9.915682 -9.914913 -9.904755 -9.903218 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0.969634 0.976226 0.990153 1.003244 1.006123 1.008504 1.016978 1.026662 1.030172 1.046933 1.053054 1.055814 1.060239 1.065252 1.071405 1.089429 1.094092 1.097264 1.118472 1.125059 1.176785 1.186578 1.194624 1.204902 1.223022 1.231893 1.246215 1.261568 1.263504 1.279087 1.318067 1.345107 1.367712 1.402612 1.416319 1.444464 1.485762 1.598968 1.691204 1.715565 5.091501 5.157393 5.181114 7.394748 22.275936 22.285859 22.480363 22.494937 22.517313 22.556797 22.564645 22.572272 22.575017 22.599634 22.631882 22.638677 22.640986 22.657897 22.666506 22.688962 22.706499 22.765162 22.775623 31.459630 41.419393 41.452285 41.475119 41.557983 191.635307 121.098019 29.117346 29.118753 29.118626 29.117003 22.047010 15.955596 15.953360 15.957888 15.956754 15.956554 15.954081 15.954565 15.954320 15.955051 15.954798 15.954143 15.954301 15.954738 15.954660 15.955932 15.955941 15.957186 15.958903 15.957657 18.406623 17.468580 17.474209 17.477207 2.435767 2.645814 2.615809 2.873347 1.536840 1.574814 2.094069 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2.673905 2.698309 2.773810 2.774673 2.664784 2.644775 2.734551 3.975968 2.830679 2.805749 3.793521 3.862502 3.002074 2.991075 4.720643 5.020136 5.255187 13.865577 13.865185 13.824471 29.747316 57.408724 57.410107 57.412815 57.411515 57.411758 57.407691 57.407457 57.406214 57.405746 57.402490 57.392442 57.390740 57.384210 57.384245 57.374346 57.396252 57.397814 57.383536 57.382060 80.069125 105.856336 105.852349 105.845257 105.842976 495.390866 1.483385126900D+03 PT15612.500S 2018-01-20T19:59:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1.149610 -0.197750 -0.551287 -0.503454 -0.236233 -0.453628 -0.377782 -0.269488 -0.128873 -0.386031 0.225750 0.271968 -0.164091 -0.242641 0.488860 -0.696070 -0.371982 -0.414559 -0.379331 -0.310310 0.469746 -0.361020 -0.454657 -0.817625 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74109 1.22729 0.97883 1.00425 1.15111 0.60425 1.79740 1.79668 1.79561 0.21044 0.20902 0.20844 0.68797 0.69654 0.69080 0.59270 0.39933 0.28382 1.13265 0.85898 0.97212 0.94824 1.12992 1.07868 1.11692 0.30401 0.28922 0.36046 1.13286 0.85888 0.98116 1.01571 1.20275 0.93012 1.12684 0.48951 0.34345 0.44566 1.13289 0.85887 0.98308 1.01935 1.20747 1.23066 0.81212 0.48155 0.49285 0.27769 1.13252 0.85916 0.97182 0.87987 1.15494 1.17991 1.03684 0.33882 0.38727 0.32381 1.15991 0.83021 0.87261 0.83329 0.89542 0.87701 1.06693 0.25225 0.14691 0.33320 1.17427 0.81422 0.72619 0.62007 0.90746 0.87320 0.88995 0.12789 0.11138 0.12516 1.17449 0.81403 0.75232 0.65585 0.89255 0.85330 0.81869 0.14409 0.09791 0.10670 1.17446 0.81389 0.75308 0.58349 0.79539 0.86773 0.90617 0.07974 0.04119 0.04758 1.17430 0.81432 0.72527 0.60343 0.88454 0.88283 0.88743 0.12486 0.10839 0.12629 1.17455 0.81384 0.79506 0.27065 0.89228 0.81815 0.77382 0.06851 0.04978 0.12451 1.17434 0.81394 0.75292 0.44912 0.86166 0.85300 0.89606 -0.02606 0.10468 -0.11681 1.17440 0.81402 0.75998 0.53402 0.87167 0.85043 0.88828 0.08302 0.01829 0.20122 1.17439 0.81404 0.75661 0.54054 0.84943 0.90630 0.85633 0.06368 0.19768 0.08272 1.17446 0.81405 0.76320 0.38463 0.84451 0.86007 0.85416 -0.01123 -0.05764 -0.08281 1.17426 0.81437 0.72424 0.69118 0.91144 0.88090 0.90899 0.21412 0.16219 0.20816 1.17439 0.81405 0.75219 0.56056 0.85665 0.88744 0.86803 0.09857 0.22142 0.11731 1.17440 0.81406 0.75360 0.55049 0.86205 0.86662 0.87983 0.17976 0.10234 0.21443 1.17441 0.81399 0.75556 0.56323 0.90133 0.80570 0.89665 0.09306 0.15720 0.19801 1.17439 0.81396 0.75473 0.55776 0.88883 0.83155 0.88702 0.08320 0.18531 0.12736 1.17446 0.81403 0.76228 0.39047 0.87518 0.80989 0.87309 -0.06862 0.04833 -0.12433 1.17438 0.81405 0.75013 0.56112 0.89383 0.83798 0.88433 0.08877 0.22677 0.11939 1.17439 0.81404 0.75164 0.54955 0.89312 0.82683 0.89250 0.15608 0.17135 0.19532 1.17419 0.81433 0.72332 0.73442 0.89107 0.91502 0.92852 0.17379 0.20919 0.23675 1.17419 0.81432 0.72344 0.73262 0.87979 0.92189 0.93201 0.15836 0.22186 0.24489 0.50865 0.25685 0.50875 0.29340 0.51250 0.22922 0.51270 0.26337 0.51342 0.27136 0.51352 0.29628 0.50426 0.19264 0.50623 0.20337 0.51065 0.28239 0.51030 0.27387 0.51106 0.27258 0.51405 0.24323 0.51471 0.24166 0.51071 0.21710 0.51161 0.21566 0.51509 0.24933 0.51592 0.24743 0.51085 0.26132 0.50655 0.25555 0.50679 0.25611 0.50661 0.25676 0.51101 0.26166 0.50699 0.25886 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 45 46 47 48 S O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.924435 -0.191198 -0.526953 -0.496524 -0.264959 -0.267736 -0.369805 -0.309925 -0.062714 -0.331661 0.218843 0.237150 -0.195331 -0.241715 0.456594 -0.689844 -0.350604 -0.397584 -0.359138 -0.304113 0.445226 -0.350746 -0.424819 -0.800596 -0.803355 0.234499 0.197847 0.258280 0.223929 0.215218 0.190207 0.303101 0.290396 0.206965 0.215837 0.216362 0.242719 0.243625 0.272189 0.272728 0.235579 0.236648 0.227830 0.237906 0.237095 0.236625 0.227333 0.234154 0.00000 8.53135832e-01 1.20602916e+00 -1.09372586e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1685 3.0654 -2.7800 4.6720 -113.3429 -152.4723 -157.8986 -10.2513 7.5546 3.8417 27.8950 -11.2343 -16.6607 -10.2513 7.5546 3.8417 -36.5204 43.7697 111.7271 42.8897 113.0117 -11.8907 14.9754 16.0430 55.7357 -6.0105 -9789.0711 -4219.3849 -1331.8702 149.2376 419.8971 180.9243 -232.9890 282.4298 -212.4785 -2274.9767 -1929.0482 -923.6378 -73.6026 115.9815 85.1496 0 -1489.8426025 5.656E-9 1.111E-5 20.739284,-8.3524629,-12.3868211,-7.6215559,5.6166491,2.8562469 C01 [X(C19H23N1O4S1)] 0.8531358 1.2060292 -1.0937259 @ 0.000053707 0.000042087 -0.000033419 -0.000007957 -0.000020324 0.000000012 -0.000009143 -0.000036615 -0.000025921 0.000010304 -0.000001119 0.000040221 0.000004070 -0.000008404 0.000011033 -0.000016206 -0.000002347 0.000006532 0.000007420 0.000002347 0.000011105 -0.000005125 -0.000006383 -0.000006787 -0.000015307 -0.000001757 -0.000008105 0.000000588 -0.000012841 -0.000010483 -0.000026474 0.000031613 0.000018672 -0.000013955 -0.000022143 -0.000015894 0.000006312 0.000010094 0.000008692 0.000001170 -0.000010243 -0.000001684 -0.000006395 0.000002550 -0.000005427 -0.000003387 0.000012058 0.000004449 0.000007158 0.000000091 -0.000000889 -0.000003432 -0.000005241 0.000003038 0.000000554 0.000009358 0.000009449 0.000014805 -0.000013167 -0.000006151 0.000009681 0.000005242 -0.000006347 -0.000010067 0.000009802 -0.000006304 -0.000000036 -0.000011709 0.000006492 -0.000002078 0.000004566 -0.000001929 -0.000003665 0.000008733 -0.000006399 -0.000005343 0.000001383 0.000004137 -0.000000512 0.000005052 -0.000005386 0.000001698 0.000002634 0.000005683 0.000001654 0.000001972 0.000010731 0.000001188 0.000006810 -0.000000480 -0.000001975 -0.000000739 0.000004588 0.000002944 -0.000001327 -0.000000194 0.000000478 -0.000001067 0.000001159 0.000009336 -0.000005077 0.000001953 -0.000004647 -0.000004309 0.000000652 0.000004119 -0.000000045 -0.000006047 -0.000000909 0.000002385 0.000001591 -0.000001446 -0.000001567 -0.000001728 -0.000003115 -0.000001788 -0.000001219 -0.000003643 0.000006994 -0.000000234 0.000001059 0.000006550 -0.000000794 0.000003013 0.000000813 -0.000003607 0.000000147 -0.000001523 -0.000004151 -0.000005694 -0.000003316 0.000002127 -0.000001813 0.000003284 0.000004243 0.000003973 0.000002547 0.000012231 -0.000001943 0.000004838 -0.000008541 0.000008889 -0.000010752 -0.000000675 338.2725999999997 AuxInfo=1/0/N:16,25,24,10,7,22,23,17,18,19,20,13,14,8,21,15,12,9,11,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s2;;s2s7;s1;s7;s5s6;s11;s9;s9;;s10;s13s15;s14s15;s12;s12;;s19s21;s20s21;s15;s21;s7;s7;s8;s8;s10;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000243504 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H23NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2725999999997 0 1 AuxInfo=1/0/N:16,25,24,10,7,22,23,17,18,19,20,13,14,8,21,15,12,9,11,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s2;;s2s7;s1;s7;s5s6;s11;s9;s9;;s10;s13s15;s14s15;s12;s12;;s19s21;s20s21;s15;s21;s7;s7;s8;s8;s10;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11641.inp" -scrdir="/scratch/" chk=000243504-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 000243504 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000177 0.000055 0.075722 0.024585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.951543e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2333.5319869303 304 704 304 96 96 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 48 48 48 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 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:16,25,24,10,7,22,23,17,18,19,20,13,14,8,21,15,12,9,11,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s2;;s2s7;s1;s7;s5s6;s11;s9;s9;;s10;s13s15;s14s15;s12;s12;;s19s21;s20s21;s15;s21;s7;s7;s8;s8;s10;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.897628 0.000000 1.626633 2.935910 0.000000 1.626444 3.901112 2.803355 0.000000 2.978250 3.599045 4.462914 3.120303 0.000000 2.059424 1.406902 2.830913 3.076765 2.302011 0.000000 4.591179 2.441185 4.046223 5.154109 5.666712 3.719530 0.000000 3.445493 1.524314 3.408849 3.889692 4.187818 2.453787 1.525535 0.000000 1.880657 4.221150 2.848213 2.891290 3.329048 3.125976 6.252936 5.140515 0.000000 5.693816 3.013496 5.218256 6.417252 6.303704 4.376036 1.546039 2.580512 7.168968 0.000000 2.931288 2.496558 4.096736 3.420209 1.270504 1.417234 4.593028 3.179115 3.692772 5.089052 0.000000 4.351065 2.994510 5.319113 4.777006 2.429813 2.521431 4.725271 3.496184 5.137009 4.814169 1.499493 0.000000 2.833970 5.143272 4.122538 3.244189 3.110393 3.845934 7.259794 5.984859 1.403832 8.148375 3.911952 5.310739 0.000000 2.815357 4.732431 3.064115 4.067420 4.550134 3.903223 6.682930 5.812825 1.402720 7.507759 4.711956 6.052765 2.478948 0.000000 4.672587 6.732512 5.394399 5.455651 5.291371 5.611516 8.901380 7.839164 2.792951 9.657009 5.902587 7.176036 2.469639 2.467798 0.000000 6.956292 4.420833 6.222527 7.690193 7.823214 5.818344 2.563924 3.942455 8.431817 1.543234 6.616799 6.340811 9.504417 8.626790 10.883414 0.000000 4.138785 6.339678 5.234298 4.607386 4.262233 5.063062 8.531539 7.304981 2.402313 9.346017 5.092741 6.389589 1.410225 2.836579 1.422220 10.677899 0.000000 4.130100 6.017684 4.464609 5.216244 5.390684 5.107966 8.055793 7.169264 2.405514 8.802632 5.723197 7.010798 2.839826 1.413598 1.418881 9.917592 2.445358 0.000000 5.337260 4.330178 6.485964 5.417157 2.854712 3.764596 5.816523 4.559276 6.039969 5.896197 2.483060 1.421772 5.925061 7.096682 7.908630 7.394143 6.947122 7.957223 0.000000 5.072912 2.932386 5.690425 5.765241 3.699436 3.030418 4.390864 3.548370 5.891243 4.043573 2.582128 1.418387 6.285624 6.564838 7.887829 5.482646 7.302006 7.540563 2.448012 0.000000 7.178935 5.268118 7.990352 7.518448 5.100681 5.256779 6.249028 5.472186 7.949368 5.709037 4.355721 2.859386 8.040344 8.775608 9.754707 6.977438 8.987543 9.641883 2.461679 2.467969 0.000000 6.669481 5.284888 7.712928 6.773079 4.247208 4.959941 6.476369 5.423616 7.387723 6.267903 3.791008 2.454211 7.283435 8.379733 9.168900 7.661995 8.243527 9.213749 1.405890 2.823361 1.421924 0.000000 6.465107 4.227534 7.066015 7.058705 4.852355 4.434112 5.250153 4.619532 7.268294 4.587113 3.856907 2.450205 7.577974 7.937164 9.148899 5.857982 8.541447 8.857115 2.814185 1.411360 1.418273 2.435191 0.000000 6.190100 8.176273 6.860928 6.921418 6.611052 7.060238 10.374603 9.330069 4.310656 11.073165 7.273165 8.466380 3.854983 3.859585 1.517728 12.280571 2.550400 2.555145 9.122910 9.150700 10.911878 10.325393 10.346492 0.000000 8.688345 6.662527 9.453995 9.002592 6.581502 6.751102 7.389540 6.783307 9.453345 6.654376 5.872497 4.376709 9.519087 10.251477 11.178477 7.738926 10.421079 11.084617 3.850821 3.861499 1.517331 2.554341 2.559066 12.282055 0.000000 4.414906 2.638731 3.503667 5.158460 6.017709 3.888949 1.106681 2.150210 5.992265 2.191118 5.010933 5.376366 7.142624 6.226073 8.572007 2.821490 8.352997 7.598018 6.575851 5.060048 7.124781 7.340069 6.036029 10.024772 8.309619 0.000000 5.201415 3.399823 4.668050 5.472298 6.286567 4.545891 1.109741 2.136113 6.978866 2.183222 5.296860 5.401522 7.934822 7.490663 9.702032 2.783112 9.258453 8.888993 6.326404 5.173475 6.766280 6.932323 5.915535 11.197878 7.827779 1.778284 0.000000 2.888507 2.130878 2.885633 3.037474 4.101366 2.607025 2.192343 1.104536 4.732946 3.542521 3.364283 4.029722 5.559183 5.496057 7.514331 4.752417 6.925603 6.879054 4.978159 4.387960 6.257449 5.996886 5.528063 9.029137 7.614118 2.500977 2.475111 0.000000 4.056142 2.137814 4.349104 4.261427 4.018027 2.781644 2.206886 1.106855 5.677549 2.832944 2.995514 2.928837 6.318147 6.499950 8.323158 4.265492 7.649416 7.800480 3.774029 3.048611 4.607701 4.514805 3.940757 9.795624 5.882320 3.099203 2.568943 1.815864 0.000000 5.482042 2.667600 5.033713 6.437232 6.008281 3.998816 2.176216 2.838199 6.738422 1.106836 4.762979 4.486338 7.734103 6.962748 9.054743 2.180691 8.837218 8.181355 5.696119 3.556094 5.455909 6.090741 4.176809 10.415606 6.447855 2.527113 3.093216 3.852676 3.159954 0.000000 6.099840 3.384740 5.885378 6.656909 6.222220 4.594915 2.180831 2.796825 7.592210 1.109414 5.006868 4.452857 8.427756 8.082709 10.092251 2.184242 9.653931 9.359954 5.341418 3.652554 4.917057 5.528382 3.939519 11.509751 5.759189 3.101649 2.546494 3.811609 2.595627 1.777368 0.000000 2.946090 5.158473 4.463822 2.876219 2.518371 3.801688 7.196799 5.805085 2.173593 8.112855 3.552754 4.908724 1.093103 3.458193 3.470851 9.531016 2.197306 3.932452 5.312716 6.057281 7.586729 6.685626 7.288617 4.746195 9.051708 7.227360 7.780897 5.340869 5.977149 7.796758 8.265541 0.000000 2.915340 4.434181 2.564266 4.331533 5.080343 3.920809 6.150722 5.501309 2.174219 6.962554 4.989283 6.256478 3.460026 1.094493 3.469466 7.949600 3.930662 2.200055 7.433333 6.581450 8.925816 8.669931 7.956909 4.753272 10.384811 5.554831 6.973660 5.229711 6.322363 6.418181 7.655631 4.344342 0.000000 7.408273 5.039584 6.685330 7.942387 8.301817 6.402318 2.833373 4.246241 9.015640 2.199342 7.140055 6.865743 10.058694 9.300273 11.577180 1.106516 11.295590 10.637470 7.803314 6.126946 7.430341 8.043863 6.449551 13.012236 8.136248 3.194206 2.597453 4.925381 4.482686 3.107846 2.549183 10.006851 8.638046 0.000000 6.899145 4.581220 5.938765 7.751079 8.136049 5.981118 2.824836 4.268078 8.299317 2.196822 6.964977 6.883398 9.475594 8.334337 10.674232 1.106064 10.596171 9.605635 8.047332 6.066792 7.797342 8.439086 6.596351 12.044500 8.639076 2.631263 3.133077 4.950902 4.828129 2.545559 3.109418 9.614644 7.551627 1.786083 0.000000 7.780943 5.085408 7.111029 8.581615 8.404928 6.457295 3.529119 4.771634 9.158085 2.201250 7.157780 6.695949 10.201480 9.315056 11.505271 1.105240 11.328335 10.549679 7.703780 5.657390 6.935109 7.798517 5.804776 12.859738 7.519258 3.832985 3.804860 5.679021 4.957113 2.527212 2.533735 10.238175 8.649750 1.787085 1.786399 0.000000 4.999558 7.167039 6.218410 5.229858 4.635290 5.826923 9.378444 8.076317 3.398681 10.179028 5.628101 6.836405 2.166254 3.932718 2.182311 11.558997 1.096142 3.439454 7.192980 7.845706 9.300972 8.447642 9.004647 2.752079 10.687582 9.276732 10.072845 7.689688 8.312376 9.686670 10.404653 2.526261 5.026773 12.155838 11.537748 12.193370 0.000000 4.984777 6.654807 5.037005 6.160594 6.391517 5.895872 8.596730 7.855927 3.401320 9.277456 6.618185 7.845178 3.935505 2.169900 2.179605 10.283904 3.439984 1.095679 8.860969 8.238220 10.402331 10.074520 9.532828 2.762225 11.816593 8.038857 9.460982 7.613168 8.557424 8.601671 9.915306 5.028089 2.529317 11.048956 9.875653 10.880655 4.347280 0.000000 5.235368 4.823414 6.564340 5.053447 2.514379 4.022695 6.366437 4.982034 5.842094 6.661619 2.637672 2.168635 5.516674 7.027645 7.627892 8.178165 6.526492 7.829514 1.094807 3.432042 3.458631 2.183095 3.908718 8.817756 4.735896 7.078272 6.803870 5.174614 4.247051 6.519389 6.157432 4.754324 7.487485 8.528785 8.790149 8.580520 6.652950 8.804857 0.000000 4.781778 2.337879 5.127273 5.725279 4.041713 2.748971 3.861645 3.236514 5.600190 3.440605 2.830899 2.182770 6.213536 6.076712 7.619078 4.831985 7.208671 7.092840 3.442858 1.093460 3.453329 3.916709 2.173970 8.896031 4.732098 4.366771 4.792144 4.148866 3.064702 2.740549 3.322146 6.160074 5.943214 5.606900 5.278819 5.020189 7.878028 7.689958 4.337893 0.000000 7.483277 6.301841 8.617292 7.416599 4.896914 5.903557 7.418221 6.342204 8.156203 7.245693 4.650643 3.444396 7.907354 9.218598 9.837079 8.610928 8.823398 10.000098 2.167731 3.920127 2.181248 1.096781 3.431655 10.940944 2.757087 8.314794 7.785158 6.834515 5.382332 7.134523 6.446913 7.212937 9.579843 8.920093 9.428371 8.737130 8.909403 10.898545 2.512197 5.013479 0.000000 7.157407 4.669992 7.565959 7.879315 5.812283 5.104147 5.429139 5.087997 7.960977 4.477207 4.745957 3.438990 8.383816 8.489413 9.799477 5.546109 9.311062 9.404476 3.910326 2.169260 2.176240 3.430905 1.096245 10.971075 2.764171 6.173860 6.117613 6.094771 4.514152 3.989274 3.849433 8.186446 8.403163 6.204209 6.292174 5.298404 9.829735 9.988218 5.004734 2.492091 4.341089 0.000000 6.678245 8.529640 7.118824 7.564261 7.367207 7.534099 10.666999 9.743325 4.831920 11.319489 7.897595 9.071796 4.649456 4.072501 2.180974 12.438315 3.472575 2.661008 9.837939 9.626278 11.497794 11.018495 10.827512 1.102924 12.857807 10.225489 11.525883 9.479829 10.290934 10.613862 11.836255 5.626638 4.779850 13.211656 12.117598 12.992966 3.823904 2.405847 9.621491 9.262052 11.695171 11.367227 0.000000 6.655216 8.887081 7.369250 7.172816 7.123435 7.729287 11.023979 9.937915 4.816806 11.823610 7.900253 9.152404 4.209956 4.499516 2.175756 13.042490 2.876210 3.279454 9.727927 9.941272 11.651997 10.967752 11.153776 1.106038 13.037929 10.672580 11.782924 9.535189 10.396793 11.230136 12.250933 4.993983 5.413018 13.720569 12.806555 13.675047 2.821794 3.518712 9.318379 9.736671 11.524638 11.833721 1.784983 0.000000 6.680638 8.451833 7.486428 7.408020 6.630764 7.286834 10.755617 9.658226 4.820853 11.349052 7.326829 8.392046 4.198948 4.515353 2.176733 12.607135 2.859531 3.297816 8.947292 9.070144 10.659709 10.069768 10.173734 1.105821 11.965885 10.490953 11.612652 9.443039 10.025727 10.644870 11.708704 4.969240 5.439774 13.370874 12.439596 13.120160 2.786773 3.547861 8.644307 8.893228 10.632148 10.800875 1.785499 1.778431 0.000000 9.232452 7.393122 10.102992 9.547909 6.900678 7.324368 8.338866 7.639834 9.817936 7.638484 6.337767 4.884028 9.757788 10.616665 11.318710 8.755805 10.548507 11.336191 4.207908 4.500812 2.176119 2.882934 3.280608 12.324508 1.106348 9.221759 8.824303 8.429282 6.759486 7.350253 6.789244 9.282641 10.835676 9.197495 9.620199 8.523942 10.722937 12.069614 4.977184 5.393235 2.829727 3.514421 12.923182 13.075990 11.913855 0.000000 9.091514 6.814598 9.697707 9.545212 7.224394 7.084089 7.376391 6.975495 9.880863 6.436657 6.383200 4.894906 10.071617 10.564427 11.616328 7.367011 10.966489 11.413973 4.641494 4.076942 2.180549 3.474900 2.667800 12.719412 1.103129 8.265416 7.845599 7.903968 6.153556 6.182880 5.561148 9.695448 10.601981 7.810152 8.266850 7.002675 11.308268 12.071639 5.615032 4.753991 3.828242 2.411237 13.217578 13.532573 12.420096 1.785203 0.000000 9.117341 7.133320 9.894361 9.264107 7.023424 7.259683 7.607620 7.026363 10.018899 6.930446 6.353415 4.886080 10.063209 10.900610 11.873643 7.961147 11.036513 11.794740 4.200896 4.518003 2.177358 2.865003 3.304543 13.022449 1.106092 8.602145 7.896440 7.805007 6.035772 6.894704 5.939662 9.508689 11.031915 8.214010 8.931609 7.771298 11.279521 12.571218 4.970388 5.422029 2.793299 3.557132 13.641035 13.728480 12.738651 1.777818 1.786167 0.000000 C19H23NO4S 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 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:16,25,24,10,7,22,23,17,18,19,20,13,14,8,21,15,12,9,11,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1s2;;s2s7;s1;s7;s5s6;s11;s9;s9;;s10;s13s15;s14s15;s12;s12;;s19s21;s20s21;s15;s21;s7;s7;s8;s8;s10;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2649240 0.1147555 0.0908808 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= 20100 NPrTT= 101169 LenC2= 16337 LenP2D= 48638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.76D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1488.94925213667 -1487.97208318132 0.977168955358 -1488.88940768420 -0.917324502882 -1487.98780046488 0.901607219322 -1489.46441798574 -1.476617520861 -1489.70825356034 -0.243835574605 -1489.81815827351 -0.109904713170 -1489.83634821431 -0.018189940798 -1489.84191255621 -0.005564341903 -1489.84237518758 -0.000462631364 -1489.84245320815 -0.000078020571 -1489.84247262155 -0.000019413406 -1489.84255920129 -0.000086579737 -1489.84255781812 0.000001383173 -1489.84255238736 0.000005430752 -1489.84256366422 -0.000011276850 -1489.84256603899 -0.000002374779 -1489.84256615042 -0.000000111428 -1489.84256616019 -0.000000009773 -1489.84256616093 -0.000000000739 -1489.84256616102 -0.000000000086 -1489.84256616101 0.000000000006 -1489.84256616 22 1.483385318745e+03 -8.158264876484e+03 2.851505004648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523308 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= 690000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 7.73D+02 1.32D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 3.92D+02 4.15D+00. 144 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.55D+00 1.95D-01. 144 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.35D-03 3.77D-03. 99 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.64D-07 2.09D-05. 10 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.29D-11 2.46D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.43D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 688 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.635 8.341 261.965 -1.334 -19.126 197.965 596.363 15.862 532.195 43.447 -100.139 472.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7051.900S 2018-01-20T20:29:25.000+01:00 -88.28645 -18.83427 -18.76745 -18.76618 -18.75449 -14.08131 -10.01747 -9.95815 -9.95437 -9.93717 -9.93231 -9.93181 -9.93179 -9.92842 -9.92378 -9.92205 -9.91968 -9.91786 -9.91568 -9.91491 -9.90475 -9.90322 -9.90146 -9.89486 -9.88367 -7.87791 -5.89799 -5.89589 -5.89490 -1.01732 -0.96567 -0.95625 -0.87736 -0.80458 -0.79430 -0.77727 -0.73018 -0.72334 -0.71384 -0.69713 -0.68669 -0.66322 -0.66002 -0.64055 -0.60742 -0.58169 -0.57070 -0.56093 -0.55790 -0.53541 -0.53154 -0.51173 -0.49357 -0.48274 -0.45067 -0.43826 -0.43215 -0.42506 -0.42185 -0.41645 -0.41065 -0.40151 -0.39796 -0.39678 -0.39280 -0.38935 -0.38686 -0.38500 -0.38344 -0.37602 -0.37146 -0.35470 -0.35329 -0.34923 -0.34565 -0.33670 -0.33326 -0.33027 -0.32234 -0.31815 -0.31656 -0.30832 -0.30516 -0.29293 -0.28716 -0.28627 -0.25578 -0.24976 -0.24665 -0.24136 -0.24007 -0.23823 -0.23492 -0.23071 -0.22066 -0.21289 -0.12412 -0.08283 -0.07177 -0.05527 -0.04868 -0.02436 -0.00875 -0.00374 0.01909 0.03521 0.07194 0.07972 0.08128 0.08550 0.08843 0.09217 0.09475 0.10219 0.10584 0.11779 0.12669 0.12740 0.13337 0.13832 0.14189 0.14325 0.14545 0.14753 0.15047 0.15638 0.16280 0.16364 0.17011 0.17123 0.17339 0.17564 0.17959 0.18651 0.18987 0.19521 0.19955 0.20785 0.21423 0.22175 0.22543 0.22958 0.23626 0.23840 0.24240 0.24870 0.25511 0.25839 0.26720 0.27033 0.27733 0.27855 0.28684 0.29232 0.30278 0.30398 0.30961 0.31186 0.32067 0.32574 0.33001 0.33344 0.33747 0.33924 0.34150 0.34919 0.35020 0.35626 0.36136 0.36697 0.37511 0.37704 0.37875 0.38165 0.39425 0.39566 0.39744 0.39903 0.40295 0.40899 0.41213 0.41615 0.41707 0.41839 0.42915 0.43766 0.45066 0.45268 0.46178 0.47560 0.48534 0.49216 0.49843 0.50069 0.51167 0.52606 0.53089 0.54651 0.55728 0.57851 0.59035 0.59734 0.60750 0.61473 0.61740 0.62111 0.64295 0.65189 0.65715 0.67157 0.67734 0.69273 0.69739 0.70620 0.72852 0.73442 0.75827 0.76504 0.77774 0.78363 0.79609 0.80605 0.84120 0.85781 0.86013 0.87918 0.88303 0.89296 0.90405 0.91202 0.92776 0.93319 0.93780 0.94586 0.95085 0.96963 0.97622 0.99016 1.00324 1.00612 1.00852 1.01698 1.02666 1.03018 1.04693 1.05305 1.05580 1.06024 1.06525 1.07141 1.08943 1.09410 1.09726 1.11848 1.12504 1.17679 1.18657 1.19461 1.20490 1.22300 1.23189 1.24622 1.26157 1.26350 1.27907 1.31806 1.34509 1.36771 1.40261 1.41632 1.44445 1.48577 1.59894 1.69120 1.71553 5.09150 5.15740 5.18111 7.39475 22.27594 22.28586 22.48036 22.49494 22.51731 22.55680 22.56465 22.57227 22.57501 22.59963 22.63188 22.63867 22.64099 22.65790 22.66650 22.68897 22.70650 22.76516 22.77562 31.45965 41.41940 41.45229 41.47513 41.55797 191.63531 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 45 46 47 48 S O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.924397 -0.191147 -0.526933 -0.496525 -0.264889 -0.267744 -0.369754 -0.310019 -0.062669 -0.331665 0.218934 0.236831 -0.195238 -0.241983 0.456602 -0.689808 -0.350501 -0.397642 -0.359172 -0.303669 0.445453 -0.350773 -0.425045 -0.800662 -0.803363 0.234485 0.197833 0.258259 0.223964 0.215212 0.190192 0.303107 0.290426 0.206963 0.215826 0.216346 0.242751 0.243587 0.272171 0.272607 0.235579 0.236702 0.227838 0.237928 0.237114 0.236615 0.227330 0.234149 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 24 25 S O O O O N C C C C C C C C C C C C C C C C C C C 0.924397 -0.191147 -0.526933 -0.496525 -0.264889 -0.267744 0.062563 0.172204 -0.062669 0.073739 0.218934 0.236831 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.3931 8.8790 18.9097 22.4968 34.3480 35.2306 39.6898 55.9241 65.9042 67.4227 79.4829 97.7216 104.5537 121.4519 130.3693 140.2717 156.1515 194.0259 215.8183 221.0752 227.7429 235.9618 262.8010 275.2718 291.6011 295.9813 303.2253 345.0286 352.6784 376.9760 385.9002 395.1879 406.4076 406.7658 434.9104 474.6262 499.4397 508.1848 569.0138 583.8311 620.8775 624.8727 641.6847 662.3430 687.4378 705.3541 721.9938 733.6387 776.2502 778.8560 797.0446 817.3018 824.2767 828.5725 840.2262 841.1328 857.9546 885.0751 937.5793 945.4141 957.6077 957.9182 973.8844 979.3757 984.4949 987.2138 990.5502 994.1435 1015.3498 1022.4828 1047.1878 1049.7432 1050.1564 1066.8130 1114.1580 1116.1585 1121.4708 1128.8578 1135.4928 1187.5871 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