Gaussian 09 GINC-KIMIK2030 CBGUSER 000267638 EM64L-G09RevD.01 2-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 338.2725999999997 0 1 AuxInfo=1/0/N:23,10,11,24,16,17,21,22,18,19,12,14,7,15,20,13,8,9,25,6,5,3,4,2,1/E:(2,3)(7,8)(9,10)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s2s8;s7;s7;s8;s1;s9;s14;s1;s12s15;s13;s13;s6;s18s20;s19s20;s16;s15;s2s5s6;s7;s10;s10;s10;s11;s11;s11;s12;s14;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21467.inp" -scrdir="/scratch/" chk=000267638.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 000267638 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 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 3 4 13 16 9 25 25 20 25 48 8 10 11 26 9 12 14 27 28 29 30 31 32 17 33 18 19 15 34 17 24 23 35 36 37 21 38 22 39 21 22 40 41 42 43 44 45 46 47 1.4536 1.4553 1.7351 1.7703 1.4192 1.3931 1.2047 1.4239 1.4071 1.0275 1.5138 1.5333 1.5329 1.1228 1.4025 1.4035 1.3946 1.0951 1.0941 1.1011 1.0957 1.0953 1.096 1.3963 1.091 1.3988 1.3985 1.4031 1.0873 1.4054 1.4924 1.5201 1.1077 1.1079 1.0888 1.3926 1.0979 1.3933 1.0973 1.4134 1.407 1.0872 1.0956 1.0976 1.1011 1.101 1.0995 1.101 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 20 20 25 8 8 8 10 10 11 7 7 9 2 2 8 7 7 7 27 27 28 7 7 7 30 30 31 8 8 17 1 1 18 9 9 15 14 14 17 1 1 1 23 23 35 12 12 15 13 13 21 13 13 22 6 6 21 18 18 20 19 19 20 16 16 16 42 42 43 15 15 15 45 45 46 2 2 5 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 23 23 23 24 24 24 24 24 24 25 25 25 4 13 16 13 16 16 25 25 48 48 10 11 26 11 26 26 9 12 12 8 14 14 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 19 19 15 34 34 17 24 24 23 35 36 35 36 36 15 37 37 21 38 38 22 39 39 21 22 22 20 40 40 20 41 41 42 43 44 43 44 44 45 46 47 46 47 47 5 6 6 119.6143 108.4611 108.2997 107.9643 108.3122 102.9273 117.7745 124.7799 117.9331 117.2698 109.3286 111.7752 108.2375 111.5423 108.3232 107.5043 121.4276 122.3943 116.1671 119.7824 115.8548 124.1538 111.8775 111.4554 110.9359 107.6196 106.9741 107.7568 110.9059 112.1453 111.2732 107.0802 107.6408 107.5705 121.3412 119.1826 119.476 119.8346 120.26 119.8621 118.2696 120.2868 121.4434 119.1887 119.8551 120.9528 109.2614 111.66 111.661 109.7471 109.7178 104.7089 120.8758 119.4161 119.7073 120.6493 119.8731 119.4747 120.6874 120.0414 119.2678 117.0786 122.2446 120.6766 119.0036 119.9017 121.0913 119.0865 120.1797 120.7297 111.2635 111.8804 111.8903 107.0168 107.0392 107.4712 111.7125 110.8954 112.8512 107.069 106.9948 107.002 125.3403 105.3318 129.3252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 3 3 4 4 16 16 3 3 3 4 4 4 13 13 13 25 25 9 9 25 25 48 48 20 20 48 48 10 10 11 11 26 26 8 8 8 11 11 11 26 26 26 8 8 8 10 10 10 26 26 26 7 7 12 12 7 7 9 9 2 2 8 8 8 8 33 33 1 1 19 19 1 1 18 18 9 9 34 34 14 14 24 24 14 14 14 17 17 17 1 1 1 35 35 35 36 36 36 13 13 38 38 13 13 39 39 6 6 22 22 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 9 9 25 25 20 20 20 20 25 25 25 25 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 18 19 18 19 18 19 23 35 36 23 35 36 23 35 36 8 14 5 6 21 22 21 22 2 5 2 5 9 12 9 12 9 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 14 2 14 17 33 17 33 15 34 15 34 15 37 15 37 21 38 21 38 22 39 22 39 17 24 17 24 12 37 12 37 45 46 47 45 46 47 42 43 44 42 43 44 42 43 44 20 40 20 40 20 41 20 41 18 40 18 40 19 41 19 41 -150.6465 26.9564 -19.6578 157.945 94.7549 -87.6422 65.8291 -172.5787 -55.7269 -65.2953 56.2969 173.1487 -179.4555 -57.8633 58.9885 84.7658 -100.2698 -2.0454 178.5085 -178.9596 1.1699 2.596 -177.2745 -178.6231 1.961 -0.1693 -179.5852 -99.4481 79.2955 136.5558 -44.7006 18.3496 -162.9068 -63.2696 176.1808 56.1009 60.8632 -59.6864 -179.7663 178.9864 58.4368 -61.6431 -172.4696 67.8668 -52.6779 64.7868 -54.8768 -175.4215 -53.8265 -173.4902 65.9651 -6.6586 178.8187 174.5234 0.0006 -179.2427 0.5675 -0.4372 179.373 -174.1905 5.6717 0.5274 -179.6103 0.3412 -179.9822 -179.4684 0.2081 179.653 0.283 2.0405 -177.3295 -179.7923 -0.4659 -2.19 177.1364 -0.6169 -179.9504 179.5225 0.189 0.2063 -179.4693 179.5323 -0.1433 -49.9253 69.4286 -170.5363 130.7532 -109.893 10.1421 179.9059 -60.4448 60.2213 57.1641 176.8134 -62.5205 -57.37 62.2793 -177.0546 -0.765 179.9039 178.6074 -0.7237 1.0563 -179.6788 -178.2753 0.9897 179.7539 -0.9233 -0.3735 178.9494 -179.9048 0.8344 0.2292 -179.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 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= 15300 LenP2D= 46316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.00D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00323 0.00330 0.00446 0.00509 0.00834 0.01057 0.01235 0.01374 0.01483 0.01506 0.01581 0.01598 0.01768 0.01804 0.01829 0.01968 0.01991 0.02048 0.02064 0.02072 0.02088 0.02097 0.02103 0.02114 0.02121 0.02134 0.02148 0.02176 0.02377 0.04137 0.04401 0.04688 0.04894 0.05422 0.05533 0.05574 0.05580 0.05614 0.05774 0.05808 0.06905 0.07195 0.07263 0.08052 0.08791 0.08929 0.11461 0.12674 0.14832 0.15377 0.15923 0.15951 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16008 0.16013 0.16022 0.16064 0.16110 0.16269 0.16469 0.17926 0.18304 0.18938 0.20538 0.21962 0.22301 0.22441 0.23062 0.23290 0.23551 0.24642 0.24891 0.24930 0.25016 0.25025 0.25096 0.25481 0.26205 0.26781 0.28675 0.29126 0.30220 0.30844 0.31320 0.32151 0.32827 0.32841 0.33237 0.33559 0.33568 0.33583 0.33660 0.33729 0.33840 0.33919 0.33926 0.33984 0.33998 0.34156 0.34228 0.34286 0.34411 0.34549 0.34741 0.34954 0.35112 0.35145 0.35579 0.40925 0.41612 0.41810 0.42080 0.42926 0.43212 0.44402 0.44592 0.44974 0.45252 0.45365 0.46095 0.46452 0.47022 0.47322 0.48217 0.52223 0.58372 0.93926 1.02316 RFO step: Lambda=-1.19089822D-07. 1 2 3 0.00243100 0.00000264 0.00000000 0.00000129 0.00000005 0.00000005 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 D113 D114 3.09768 3.10055 3.56752 3.68718 2.72709 2.68014 2.36127 2.67579 2.62492 1.93285 2.89127 2.93541 2.93150 2.09103 2.67447 2.68054 2.65754 2.09012 2.09015 2.08550 2.08948 2.08957 2.08795 2.66597 2.07130 2.65481 2.65352 2.67535 2.07048 2.67991 2.86970 2.88206 2.08210 2.08216 2.07182 2.65911 2.06929 2.66385 2.06985 2.69038 2.68917 2.07242 2.06282 2.08935 2.08534 2.08541 2.08874 2.09136 2.08510 2.13279 1.88078 1.86086 1.87244 1.85995 1.83688 2.06007 2.22742 2.05434 2.00133 1.93263 1.95055 1.88560 1.94051 1.87958 1.87166 2.14516 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0.00011 0.00003 0.00035 0.00029 0.00022 0.00020 0.00013 0.00006 -0.00018 -0.00011 -0.00017 -0.00018 -0.00011 -0.00017 -0.00009 -0.00003 -0.00009 -0.00055 -0.00043 -0.00014 -0.00003 0.00039 0.00044 0.00000 0.00004 0.00012 0.00019 0.00001 0.00008 0.00005 0.00006 0.00001 0.00002 0.00007 0.00008 0.00010 0.00011 -0.00008 -0.00003 -0.00012 -0.00007 0.00003 0.00008 -0.00003 0.00002 -0.00007 -0.00008 -0.00011 -0.00012 0.00075 0.00076 0.00075 0.00080 0.00081 0.00080 0.00019 0.00020 0.00020 0.00021 0.00022 0.00023 0.00023 0.00024 0.00025 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00001 -0.00005 -0.00007 -0.00007 -0.00009 0.00003 0.00002 0.00005 0.00004 0.00012 0.00009 0.00012 0.00012 -0.00004 -0.00007 -0.00008 0.00006 -0.00006 -0.00001 0.00004 -0.00004 -0.00006 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00004 -0.00001 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-0.00011 -0.00008 0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00013 -0.00001 0.00011 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00004 0.00001 0.00003 0.00002 0.00005 0.00008 -0.00001 0.00011 0.00009 -0.00041 0.00019 -0.00006 -0.00004 0.00010 -0.00008 0.00009 0.00005 0.00006 -0.00002 -0.00011 0.00009 -0.00005 -0.00004 0.00015 -0.00014 -0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 -0.00018 -0.00009 0.00027 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00012 -0.00023 -0.00003 0.00008 -0.00003 0.00006 -0.00002 0.00003 -0.00001 -0.00013 0.00012 0.00001 -0.00017 0.00010 0.00006 -0.00006 -0.00007 0.00013 -0.00008 0.00003 0.00005 -0.00003 0.00005 -0.00002 0.00020 0.00008 0.00016 -0.00015 -0.00021 -0.00010 0.00007 0.00002 0.00006 -0.00004 -0.00004 -0.00008 0.00008 -0.00004 -0.00004 -0.00043 -0.00035 -0.00023 -0.00015 -0.00027 -0.00019 -0.00239 -0.00236 -0.00240 -0.00251 -0.00248 -0.00252 -0.00249 -0.00246 -0.00250 -0.00199 -0.00208 0.00159 0.00153 -0.00029 -0.00039 -0.00003 -0.00013 0.00054 0.00048 0.00029 0.00023 0.00008 0.00020 0.00000 0.00012 0.00004 0.00017 0.00012 0.00004 0.00006 0.00022 0.00014 0.00016 0.00011 0.00004 0.00005 -0.00073 -0.00075 -0.00074 -0.00074 -0.00076 -0.00075 -0.00068 -0.00070 -0.00069 -0.00005 0.00005 -0.00017 -0.00007 -0.00007 0.00007 0.00005 0.00018 0.00008 0.00015 0.00000 0.00007 0.00005 0.00010 -0.00009 -0.00003 0.00016 0.00018 0.00009 0.00011 -0.00013 -0.00013 -0.00006 -0.00006 0.00010 0.00014 0.00003 0.00007 -0.00012 -0.00018 -0.00016 -0.00022 0.00197 0.00198 0.00193 0.00201 0.00202 0.00197 0.00044 0.00043 0.00047 0.00060 0.00059 0.00063 0.00047 0.00046 0.00050 -0.00005 0.00001 -0.00007 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00011 -0.00017 -0.00001 -0.00007 0.00015 0.00012 0.00005 0.00002 3.09766 3.10047 3.56860 3.68713 2.72703 2.68002 2.36118 2.67596 2.62485 1.93282 2.89127 2.93543 2.93147 2.09101 2.67451 2.68055 2.65758 2.09013 2.09015 2.08553 2.08948 2.08958 2.08798 2.66600 2.07131 2.65471 2.65344 2.67538 2.07046 2.67989 2.86971 2.88204 2.08208 2.08215 2.07182 2.65924 2.06928 2.66396 2.06984 2.69036 2.68914 2.07241 2.06281 2.08938 2.08538 2.08545 2.08874 2.09140 2.08512 2.13284 1.88086 1.86085 1.87255 1.86005 1.83647 2.06026 2.22736 2.05430 2.00143 1.93255 1.95064 1.88565 1.94057 1.87956 1.87155 2.14525 2.11784 2.02006 2.10153 2.02910 2.15079 1.93569 1.92743 1.93084 1.88270 1.88912 1.89668 1.92297 1.94462 1.94375 1.87644 1.89074 1.88301 2.12984 2.07463 2.07871 2.06212 2.07319 2.14617 2.09893 2.07599 2.10826 2.05311 2.10806 2.12194 1.88534 1.81082 1.81258 1.99514 1.99483 1.94450 2.11359 2.08713 2.08247 2.06048 2.09852 2.12368 2.07588 2.09753 2.10928 2.04577 2.13950 2.09780 2.10129 2.08795 2.09391 2.08437 2.10873 2.09004 1.90980 1.93724 1.93747 1.88989 1.89007 1.89814 1.94607 1.93985 1.94386 1.87002 1.88350 1.87717 2.18770 1.85882 2.23667 -2.65962 0.42115 -0.33311 2.74765 1.64297 -1.55945 1.13996 -3.01928 -0.98457 -1.16380 0.96015 2.99486 3.13454 -1.02470 1.01001 1.39800 -1.80534 -0.03356 3.10926 -3.12755 0.03085 0.02965 -3.09513 -3.12691 0.01595 -0.00053 -3.14084 -1.93313 1.19934 2.17623 -0.97449 0.12125 -3.02948 -1.10287 3.09412 0.99360 1.07667 -1.00952 -3.11005 3.12222 1.03603 -1.06450 -3.08853 1.11346 -0.98996 1.02531 -1.05589 3.12388 -1.02511 -3.10631 1.07346 -0.06439 -3.13978 3.08586 0.01047 -3.13997 0.00476 -0.00689 3.13784 -3.08631 0.05671 -0.00838 3.13464 0.00132 -3.13965 3.13977 -0.00120 3.10541 -0.00268 0.02736 -3.08073 -3.10744 0.00060 -0.02977 3.07827 0.00212 -3.12642 -3.14092 0.01372 0.00124 -3.14098 3.12967 -0.01254 -0.86037 1.22488 -2.96548 2.29479 -1.90314 0.18969 3.14002 -1.05842 1.05491 1.13433 -3.06410 -0.95078 -1.13549 0.94926 3.06259 -0.00613 -3.13816 3.10144 -0.03059 0.01063 -3.14146 -3.09718 0.03392 -3.13690 -0.00491 -0.01170 3.12030 3.13368 0.00247 0.00939 -3.12183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000016 0.009865 0.002431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.595522e-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 R45 R46 R47 R48 R49 1 1 1 1 2 2 5 6 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 3 4 13 16 9 25 25 20 25 48 8 10 11 26 9 12 14 27 28 29 30 31 32 17 33 18 19 15 34 17 24 23 35 36 37 21 38 22 39 21 22 40 41 42 43 44 45 46 47 1.6392 1.6407 1.8878 1.9512 1.4431 1.4183 1.2495 1.416 1.389 1.0228 1.53 1.5534 1.5513 1.1065 1.4153 1.4185 1.4063 1.106 1.1061 1.1036 1.1057 1.1058 1.1049 1.4108 1.0961 1.4049 1.4042 1.4157 1.0957 1.4181 1.5186 1.5251 1.1018 1.1018 1.0964 1.4071 1.095 1.4097 1.0953 1.4237 1.423 1.0967 1.0916 1.1056 1.1035 1.1036 1.1053 1.1067 1.1034 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 20 20 25 8 8 8 10 10 11 7 7 9 2 2 8 7 7 7 27 27 28 7 7 7 30 30 31 8 8 17 1 1 18 9 9 15 14 14 17 1 1 1 23 23 35 12 12 15 13 13 21 13 13 22 6 6 21 18 18 20 19 19 20 16 16 16 42 42 43 15 15 15 45 45 46 2 2 5 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 23 23 23 24 24 24 24 24 24 25 25 25 4 13 16 13 16 16 25 25 48 48 10 11 26 11 26 26 9 12 12 8 14 14 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 19 19 15 34 34 17 24 24 23 35 36 35 36 36 15 37 37 21 38 38 22 39 39 21 22 22 20 40 40 20 41 41 42 43 44 43 44 44 45 46 47 46 47 47 5 6 6 122.1999 107.7605 106.6193 107.2827 106.5674 105.2454 118.0331 127.6218 117.7051 114.6679 110.7316 111.7581 108.0367 111.1833 107.6917 107.2381 122.9087 121.3465 115.7429 120.4004 116.2671 123.2318 110.9079 110.4303 110.6311 107.8687 108.2399 108.6729 110.1788 111.4161 111.3673 107.5126 108.3324 107.8911 122.0282 118.8677 119.1039 118.1613 118.79 122.9508 120.259 118.9475 120.7935 117.6349 120.7822 121.5785 108.0148 103.7659 103.8545 114.3084 114.2973 111.4084 121.1007 119.582 119.3173 118.064 120.2298 121.6774 118.9486 120.1736 120.8494 117.2174 122.5882 120.1873 120.3996 119.629 119.9692 119.4273 120.8184 119.7516 109.4118 110.9912 110.9998 108.2915 108.3051 108.7609 111.4975 111.144 111.3715 107.1464 107.9186 107.5585 125.3416 106.5046 128.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 3 3 4 4 16 16 3 3 3 4 4 4 13 13 13 25 25 9 9 25 25 48 48 20 20 48 48 10 10 11 11 26 26 8 8 8 11 11 11 26 26 26 8 8 8 10 10 10 26 26 26 7 7 12 12 7 7 9 9 2 2 8 8 8 8 33 33 1 1 19 19 1 1 18 18 9 9 34 34 14 14 24 24 14 14 14 17 17 17 1 1 1 35 35 35 36 36 36 13 13 38 38 13 13 39 39 6 6 22 22 6 6 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 9 9 25 25 20 20 20 20 25 25 25 25 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 18 19 18 19 18 19 23 35 36 23 35 36 23 35 36 8 14 5 6 21 22 21 22 2 5 2 5 9 12 9 12 9 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 14 2 14 17 33 17 33 15 34 15 34 15 37 15 37 21 38 21 38 22 39 22 39 17 24 17 24 12 37 12 37 45 46 47 45 46 47 42 43 44 42 43 44 42 43 44 20 40 20 40 20 41 20 41 18 40 18 40 19 41 19 -152.3601 24.1502 -19.0727 157.4376 94.1507 -89.339 65.452 -172.8567 -56.2738 -66.537 55.1543 171.7372 179.7384 -58.5703 58.0126 80.2135 -103.3192 -2.0136 178.06 -179.1789 1.7898 1.7006 -177.3306 -179.1898 0.8865 -0.0467 -179.9704 -110.7643 68.7052 124.6891 -55.8413 6.9445 -173.5859 -63.1967 177.2776 56.9255 61.6762 -57.8495 -178.2015 178.8836 59.358 -60.9941 -176.9176 63.8393 -56.6782 58.7883 -60.4548 179.0277 -58.6952 -177.9382 61.5442 -3.6864 -179.8988 176.8165 0.6042 -179.903 0.2691 -0.3974 179.7747 -176.8371 3.2407 -0.48 179.5978 0.0731 -179.8946 179.9006 -0.067 177.9174 -0.1639 1.5622 -176.519 -178.0359 0.0416 -1.7026 176.375 0.116 -179.1386 -179.9632 0.7822 0.0778 -179.9545 179.3262 -0.7062 -49.4083 70.0673 -170.0197 131.3668 -109.1576 10.7554 179.8848 -60.6674 60.415 64.9582 -175.5941 -54.5117 -65.0853 54.3624 175.4448 -0.3485 -179.804 177.7034 -1.7521 0.6098 -179.9928 -177.4544 1.943 -179.7251 -0.2714 -0.6694 178.7843 179.5384 0.1345 0.535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:23,10,11,24,16,17,21,22,18,19,12,14,7,15,20,13,8,9,25,6,5,3,4,2,1/E:(2,3)(7,8)(9,10)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s2s8;s7;s7;s8;s1;s9;s14;s1;s12s15;s13;s13;s6;s18s20;s19s20;s16;s15;s2s5s6;s7;s10;s10;s10;s11;s11;s11;s12;s14;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.111694 0.000000 1.453559 8.604423 0.000000 1.455295 8.744461 2.514232 0.000000 6.896519 2.309460 7.096799 7.830293 0.000000 5.949027 2.226522 6.566314 6.528619 2.362105 0.000000 9.468275 2.901092 9.957061 10.324277 3.479837 4.299351 0.000000 9.936700 2.441011 10.319068 10.756387 3.337528 4.399441 1.513797 0.000000 9.291741 1.419201 9.660322 10.015961 2.765097 3.565550 2.544155 1.402519 0.000000 9.074567 3.731563 9.413098 10.100072 3.276940 4.656877 1.533307 2.485784 3.416290 0.000000 10.694013 4.160095 11.271663 11.507113 5.008394 5.589703 1.532895 2.522497 3.721513 2.535128 0.000000 11.217067 3.691321 11.512810 12.074401 4.437689 5.735917 2.556902 1.403468 2.381777 3.248307 3.011003 0.000000 1.735149 6.381074 2.592471 2.585782 5.282634 4.214109 7.839394 8.256069 7.582054 7.560375 9.092634 9.553280 0.000000 9.982831 2.384347 10.245672 10.654925 3.544477 4.378732 3.851025 2.471435 1.394557 4.626665 4.896457 2.806349 8.295869 0.000000 11.266820 3.670158 11.458580 11.993550 4.611171 5.731770 4.360989 2.847504 2.401445 5.071017 5.150415 2.436966 9.597087 1.403096 0.000000 1.770318 8.684898 2.619696 2.621231 7.432525 6.585540 9.545529 10.258810 9.833869 9.031152 10.625324 11.550241 2.742110 10.711386 11.957494 0.000000 11.821791 4.163961 12.034318 12.637212 4.970242 6.290284 3.840855 2.440861 2.749023 4.489071 4.353338 1.396265 10.153403 2.422239 1.405415 12.329330 0.000000 2.717064 5.922272 3.827489 2.918712 5.344111 3.697165 7.583435 7.990843 7.248989 7.573927 8.749573 9.343429 1.398815 7.974304 9.337947 3.576199 9.941069 0.000000 2.722570 5.697304 2.966850 3.849725 4.213988 3.735484 7.018204 7.366721 6.744636 6.578904 8.362794 8.591369 1.398542 7.442346 8.667061 3.508212 9.171553 2.420897 0.000000 4.526331 3.607017 5.171286 5.159572 2.992389 1.423870 5.377407 5.631203 4.871379 5.430527 6.676917 6.957850 2.791252 5.638574 6.974636 5.226475 7.535057 2.417821 2.413910 0.000000 4.017475 4.615906 4.972624 4.297457 4.383508 2.420209 6.428802 6.764063 5.982756 6.606745 7.587874 8.126071 2.425313 6.725389 8.102938 4.762397 8.709725 1.392607 2.805461 1.413419 0.000000 4.022128 4.319325 4.338077 4.985818 2.877068 2.478893 5.740527 6.002982 5.351944 5.419487 7.130679 7.236295 2.426126 6.077035 7.309558 4.710600 7.807854 2.806519 1.393286 1.407024 2.450862 0.000000 2.687076 10.197841 3.128109 3.123860 8.891785 8.089534 11.025397 11.756140 11.338745 10.453148 12.083376 13.033710 4.104687 12.196220 13.435274 1.520147 13.810565 4.921586 4.876741 6.714859 6.190568 6.154367 0.000000 12.172775 4.888197 12.277664 12.847759 5.746865 6.812646 5.853282 4.339854 3.773538 6.512309 6.601518 3.806679 10.541079 2.506105 1.492361 13.008092 2.521872 10.291430 9.617456 7.999865 9.087295 8.306800 14.460927 0.000000 6.884599 1.393146 7.295758 7.635956 1.204665 1.407093 3.350932 3.220687 2.407835 3.633650 4.793374 4.490734 5.176082 3.287834 4.553918 7.465888 5.029040 4.921186 4.368634 2.508591 3.750241 2.977503 8.966581 5.713578 0.000000 8.671236 2.398303 9.276785 9.439226 3.222798 3.447756 1.122765 2.148490 2.624590 2.166577 2.155386 3.436038 7.023692 4.013273 4.821420 8.761645 4.578150 6.644994 6.342026 4.530725 5.460134 5.080457 10.257417 6.284476 2.788354 0.000000 9.971964 4.510621 10.211393 11.051308 3.994645 5.634920 2.191275 2.780789 3.891674 1.095116 2.815296 3.051182 8.494689 4.916042 5.066784 9.919126 4.257028 8.585936 7.434136 6.414664 7.639514 6.297499 11.307922 6.443735 4.496663 3.098187 0.000000 8.857884 4.415206 9.265408 9.901484 3.871438 4.956423 2.185217 3.450633 4.341755 1.094052 2.799276 4.249692 7.432159 5.622708 6.135467 8.608566 5.540924 7.471486 6.531040 5.548110 6.609853 5.507454 9.989721 7.588689 4.174749 2.502908 1.766792 0.000000 8.286422 3.405625 8.523636 9.354076 2.349827 4.070918 2.184030 2.711768 3.232572 1.101094 3.495903 3.584532 6.780962 4.348210 4.940258 8.366904 4.608863 6.907817 5.702340 4.721813 6.000831 4.539267 9.787770 6.308169 2.973245 2.519830 1.765146 1.773172 0.000000 10.530201 4.753453 11.183601 11.337393 5.447862 5.822584 2.179222 3.471941 4.570281 2.832428 1.095704 4.079074 8.999147 5.833754 6.197033 10.292833 5.436680 8.651064 8.354509 6.768654 7.569397 7.221957 11.712790 7.661557 5.215123 2.452590 3.230097 2.656239 3.831510 0.000000 11.499805 4.923135 11.990458 12.383288 5.567347 6.469620 2.194382 2.866635 4.227129 2.773523 1.095317 2.857579 9.919458 5.249139 5.228055 11.408800 4.187047 9.669785 9.094822 7.539764 8.533868 7.865955 12.847956 6.620270 5.530812 3.090102 2.608985 3.103558 3.796927 1.762179 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8.174433 5.056239 8.771640 1.407141 2.831531 1.423686 0.000000 4.160804 4.395717 4.516706 5.234492 2.942510 2.490092 5.814504 6.070030 5.454461 5.735005 7.158503 7.308458 2.423840 6.227919 7.456299 5.030093 7.914419 2.851369 1.409651 1.423049 2.467668 0.000000 2.823766 10.555435 3.322587 3.334131 9.269761 8.393563 11.435340 12.150240 11.739536 11.101273 12.440367 13.441353 4.384795 12.629477 13.881687 1.525121 14.239656 5.174070 5.141388 7.018144 6.467207 6.446772 0.000000 12.452151 4.969346 12.592368 13.150417 5.880930 6.906466 5.944082 4.414126 3.842632 6.647523 6.677152 3.861897 10.676609 2.551652 1.518578 13.497749 2.563733 10.418919 9.815401 8.113744 9.173978 8.484108 14.925577 0.000000 7.062300 1.418268 7.524032 7.877989 1.249528 1.389049 3.397353 3.243952 2.453142 3.906858 4.773312 4.523380 5.199604 3.368831 4.640421 7.828832 5.088141 4.963608 4.438102 2.517086 3.754522 3.032179 9.314877 5.825679 0.000000 8.791097 2.456389 9.417335 9.665779 3.092590 3.468854 1.106524 2.147943 2.648487 2.163789 2.155977 3.452915 6.990375 4.052582 4.887873 9.030286 4.621070 6.681298 6.304170 4.514154 5.491003 5.027159 10.544449 6.379157 2.737780 0.000000 10.549187 4.751296 10.796349 11.726784 4.296932 5.940059 2.205105 2.824920 4.055792 1.106046 2.834578 2.965607 8.906488 5.065282 5.158084 10.647908 4.228628 8.999690 7.870722 6.765788 7.994504 6.699109 12.071251 6.561508 4.798944 3.094354 0.000000 9.384279 4.659203 9.787781 10.548016 4.098354 5.269232 2.199030 3.498622 4.500118 1.106060 2.796594 4.217849 7.806603 5.777621 6.247461 9.265606 5.555798 7.878974 6.902356 5.889648 6.977226 5.853164 10.685517 7.729817 4.449245 2.500136 1.788139 0.000000 8.829422 3.757814 9.039624 10.026145 2.671584 4.468277 2.199745 2.769570 3.471076 1.103597 3.522670 3.515277 7.189201 4.579244 5.081566 9.047448 4.607899 7.365274 6.108131 5.133707 6.428445 4.940763 10.475771 6.479218 3.362851 2.512681 1.790354 1.795246 0.000000 10.708872 4.773926 11.409536 11.599194 5.444595 5.847033 2.193724 3.505827 4.585593 2.799480 1.105705 4.151056 9.018804 5.849723 6.264032 10.598504 5.511568 8.696136 8.398339 6.781836 7.593197 7.250270 12.067708 7.753524 5.220203 2.482849 3.177951 2.579109 3.805334 0.000000 11.790160 4.891902 12.340473 12.723338 5.647492 6.493654 2.209489 2.854905 4.178660 2.831796 1.105754 2.883843 10.031234 5.177039 5.203697 11.867744 4.188425 9.760507 9.261783 7.595718 8.571409 7.998788 13.353296 6.615481 5.562395 3.092374 2.656421 3.159183 3.850559 1.783563 0.000000 11.134873 4.032840 11.869433 11.875656 5.406522 5.598228 2.208226 2.797675 3.680614 3.530270 1.104897 3.370646 9.329208 4.750576 5.121639 11.296564 4.510817 8.831970 8.762042 6.789732 7.565491 7.483854 12.807500 6.530967 4.930684 2.519081 3.851896 3.813307 4.379111 1.792177 1.787218 0.000000 12.062101 4.640289 12.368298 13.056303 5.158419 6.570504 2.765414 2.171344 3.399924 3.112213 2.919965 1.096083 10.272398 3.899875 3.446863 12.436935 2.167006 10.132660 9.315493 7.738897 8.916761 7.976441 13.916894 4.729721 5.331626 3.817624 2.561457 4.015509 3.657881 3.874200 2.332123 3.369359 0.000000 9.914759 2.597778 10.228889 10.504493 3.865180 4.281365 4.748670 3.456409 2.160951 5.644561 5.774037 3.898990 8.108181 1.095653 2.189287 10.996191 3.430671 7.723669 7.406395 5.500311 6.455123 6.074970 12.432607 2.777744 3.434531 4.707779 6.028921 6.589783 5.326871 6.694244 6.174890 5.567363 4.995048 0.000000 2.458485 8.794886 3.760634 2.980608 7.819227 6.650023 9.658983 10.434389 10.043207 9.507176 10.560997 11.783499 3.126147 11.017443 12.308597 1.101802 12.638894 3.529993 4.066857 5.362387 4.684891 5.107532 2.218876 13.429757 7.670794 8.698363 10.541060 9.077428 9.001113 10.169933 11.530811 10.841499 12.262779 10.861137 0.000000 2.459819 8.704018 2.991448 3.760997 7.282008 6.663544 9.342574 10.100297 9.799370 8.922452 10.375283 11.360104 3.122410 10.760509 11.957075 1.101834 12.211457 4.114055 3.467683 5.356463 5.135338 4.640380 2.218768 13.073802 7.427895 8.506863 9.874096 8.502838 8.296096 10.015096 11.246535 10.820030 11.785830 10.680777 1.820511 0.000000 13.089547 5.319253 13.266886 13.991907 6.012753 7.437950 4.743249 3.458545 3.878767 5.218255 5.119110 2.172418 11.283100 3.421335 2.176177 13.781353 1.096359 11.118329 10.305243 8.675391 9.860606 8.934549 15.248630 2.770902 6.161339 5.584084 4.751767 6.257999 5.386207 6.178845 4.659606 5.214664 2.485141 4.345925 13.678566 13.198063 0.000000 2.936360 6.811352 4.392647 2.610540 6.472445 4.612368 8.584317 8.976126 8.209335 8.902623 9.559461 10.353784 2.172960 8.938766 10.332855 3.878068 10.958523 1.095021 3.450663 3.459350 2.190304 3.945466 5.027979 11.271998 5.920481 7.539030 9.981973 8.807203 8.386786 9.459645 10.595710 9.561867 11.066800 8.534020 3.404219 4.410234 12.045987 0.000000 2.950017 6.533679 2.685207 4.429558 4.753579 4.666487 7.653892 7.994030 7.480331 7.254465 8.998614 9.141993 2.171990 8.190630 9.327231 3.803221 9.743100 3.450599 1.095319 3.446838 3.925875 2.184108 4.968899 10.275836 5.135582 6.946143 8.135440 7.226241 6.370469 8.976019 9.778745 9.449581 9.724238 8.024439 4.331853 3.292788 10.700461 4.338403 0.000000 5.005282 4.581457 6.182551 5.059634 4.929101 2.637319 6.600388 6.856722 6.022185 7.243200 7.501951 8.233288 3.409180 6.755991 8.164350 5.853274 8.801125 2.169930 3.928120 2.188484 1.096679 3.460155 7.224943 9.141856 4.024454 5.546713 8.306725 7.311294 6.869945 7.553516 8.546687 7.349232 8.998211 6.382614 5.334541 6.027460 9.897118 2.524610 5.022261 0.000000 5.024558 4.156950 5.120020 6.212258 2.223140 2.738390 5.324128 5.499646 4.977630 5.066738 6.763990 6.634518 3.421581 5.725735 6.840919 5.811220 7.222188 3.942836 2.180682 2.181367 3.454028 1.091595 7.191058 7.875794 2.739834 4.702018 5.944891 5.285811 4.157618 6.929421 7.499301 7.196842 7.271129 5.682940 5.978272 5.268619 8.195972 5.036824 2.530758 4.358103 0.000000 3.824947 11.125822 4.324739 4.332137 9.843367 9.015855 11.764259 12.592200 12.286954 11.372645 12.682955 13.879136 5.203711 13.255085 14.487196 2.160852 14.756927 5.935331 5.889747 7.686157 7.160147 7.127268 1.105636 15.595711 9.904500 10.889227 12.326694 10.858830 10.812221 12.221706 13.582542 13.083860 14.283503 13.128138 2.591064 2.591738 15.754807 5.788598 5.706737 7.882800 7.828410 0.000000 3.000207 10.880685 2.910462 3.706010 9.412270 8.747650 11.783439 12.430290 12.004476 11.355380 12.873754 13.672710 4.671395 12.833434 14.046501 2.179338 14.419814 5.661756 5.233386 7.353376 6.944381 6.605766 1.103513 15.038288 9.577499 10.945636 12.281104 10.987589 10.650267 12.549123 13.743966 13.293263 14.154971 12.624302 3.125451 2.549354 15.402817 5.630398 4.847287 7.790412 7.250313 1.790537 0.000000 2.997903 10.952423 3.684899 2.922176 9.827750 8.737362 12.032710 12.699574 12.201467 11.814317 13.022384 14.021638 4.673255 13.046319 14.342455 2.179476 14.778376 5.258344 5.642024 7.357391 6.622742 6.936861 1.103552 15.343971 9.764287 11.093432 12.816364 11.432383 11.200701 12.672078 13.974856 13.311087 14.549151 12.774685 2.550517 3.125436 15.810623 4.893633 5.594499 7.275131 7.773636 1.790721 1.794127 0.000000 12.580112 5.097394 12.803258 13.148211 6.320258 6.986233 6.436563 4.930298 4.166733 7.317176 7.100495 4.556186 10.799964 2.814613 2.181286 13.698288 3.356864 10.420126 10.056305 8.219152 9.150640 8.735884 15.125091 1.105313 6.066949 6.744144 7.336958 8.365213 7.175426 8.171522 7.135945 6.794735 5.472262 2.719372 13.579337 13.356623 3.636708 11.199322 10.598500 9.006323 8.245114 15.826961 15.278283 15.470153 0.000000 12.180580 5.263740 12.189646 12.912666 5.793141 6.973758 6.419500 4.916440 4.245200 6.943158 7.334466 4.455727 10.473478 2.944593 2.177913 13.312101 3.228213 10.324931 9.555561 8.059095 9.161438 8.286965 14.695180 1.106702 5.889663 6.808420 6.873235 8.035566 6.606262 8.375940 7.304620 7.293696 5.328360 2.967500 13.329456 12.879053 3.431141 11.203493 9.931183 9.229576 7.629512 15.405595 14.731317 15.120568 1.779824 0.000000 13.468325 5.864202 13.587492 14.204563 6.744754 7.884713 6.431223 4.928195 4.621718 7.077205 7.000019 4.083441 11.688302 3.463228 2.178247 14.461853 2.677581 11.450047 10.790336 9.110367 10.195558 9.449977 15.896643 1.103389 6.751970 7.004936 6.829502 8.162976 7.006454 8.095836 6.769341 6.869609 4.758194 3.837327 14.394478 13.998901 2.430511 12.315044 11.219278 10.160520 8.794002 16.539658 16.003659 16.345564 1.785955 1.782984 0.000000 6.593667 2.260200 7.432224 7.024259 3.217602 1.022822 4.583594 4.603372 3.702869 5.425393 5.580645 5.948534 4.738091 4.485131 5.878532 7.407995 6.478917 3.971995 4.542339 2.097091 2.568269 3.389914 8.884626 6.943735 2.039986 3.635009 6.407436 5.743561 5.113655 5.876658 6.552874 5.411050 6.767488 4.249932 7.026259 7.274154 7.574546 4.684262 5.521261 2.332728 3.749236 9.498790 9.324142 9.134743 6.881301 7.126603 7.922954 0.000000 0.5019989 0.0631525 0.0600990 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= 283 283 283 283 283 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 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= 15045 LenP2D= 45309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.22D-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= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1489.02948085895 -1488.97574922838 0.053731630577 -1489.59924851187 -0.623499283497 -1489.58400404271 0.015244469158 -1489.78185274896 -0.197848706245 -1489.83789719072 -0.056044441759 -1489.84106517098 -0.003167980262 -1489.84204275675 -0.000977585769 -1489.84212180533 -0.000079048580 -1489.84212419017 -0.000002384843 -1489.84207168400 0.000052506169 -1489.84207941255 -0.000007728550 -1489.84207519184 0.000004220718 -1489.84208055747 -0.000005365634 -1489.84208071157 -0.000000154096 -1489.84208071504 -0.000000003472 -1489.84208071516 -0.000000000123 -1489.84208071514 0.000000000021 -1489.84208071517 -0.000000000026 -1489.84208072 19 1.485686628704e+03 -8.021573621482e+03 2.780701123796e+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. -2.00431095e+00 -1.51501348e+00 9.29735906e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 -0.072460354 -0.089898216 0.013093327 -0.001137428 0.000293967 0.012503978 0.022714251 0.079878216 -0.166117138 0.094392037 0.060675839 0.145449972 0.002858340 -0.001545546 -0.065570162 0.005390565 0.000620703 -0.010833034 0.006967057 0.000158970 0.008732540 0.003305912 -0.001206775 0.003058062 -0.000076849 0.003591873 0.003779162 0.008018104 0.002135362 -0.007048350 -0.000666930 -0.002732876 0.003761732 -0.002350760 -0.007715050 -0.003491036 -0.055854217 0.001283802 0.012914421 -0.002845684 -0.004238299 -0.001355138 -0.003651651 0.004261547 -0.001136973 0.011467595 -0.069488738 -0.006902305 -0.004242969 0.000165992 -0.001983196 0.011776736 -0.001412936 0.014244706 0.005534475 -0.001536954 -0.013396391 -0.018740628 -0.001155450 0.012039088 -0.001067136 0.000990922 -0.004103029 -0.006682835 0.001126070 -0.010332799 0.013918913 0.000706861 -0.003131715 -0.005946258 0.011987507 -0.001528331 0.013609073 0.002476980 0.070881682 -0.006935153 -0.001153240 -0.005972062 -0.006933461 -0.001341884 -0.003097576 0.003761852 -0.007277284 0.001430005 0.000748312 0.000766114 -0.000541874 0.004045813 -0.005192377 0.000225831 -0.004484021 -0.001243636 -0.004861629 -0.002481076 0.001711897 0.005363290 -0.001761389 -0.002507225 -0.000531546 0.002338271 0.003712067 0.002302612 -0.001275153 0.009330062 0.002432816 -0.001938802 0.009577196 -0.000423726 -0.004655300 0.001222727 -0.001292382 0.000475306 0.000273768 -0.002079510 0.001001400 0.000393066 0.001077668 -0.002583066 0.000058177 0.005138442 0.001995656 -0.000112934 0.003462246 -0.001595787 -0.004606205 0.000088565 -0.000902841 0.001860499 -0.001868784 -0.000017936 0.001649737 0.002300129 0.000866988 0.002548742 0.003207020 0.001409927 0.003150962 -0.002470814 -0.003335555 -0.001962158 -0.001193434 -0.001973346 -0.000281844 -0.006224361 0.166117138 0.026710150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1489.92447533017 -1489.92448987439 -0.000014544217 -1489.92448793002 0.000001944365 -1489.92449015983 -0.000002229805 -1489.92449019371 -0.000000033883 -1489.92449019756 -0.000000003855 -1489.92449019979 -0.000000002226 -1489.92449020002 -0.000000000228 -1489.92449020004 -0.000000000019 -1489.92449020 9 1.483488024007e+03 -7.897324399570e+03 2.720321772415e+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 -88.278861 -18.822903 -18.774208 -18.750192 -18.750185 -14.071133 -10.073756 -9.988130 -9.971734 -9.956088 -9.954013 -9.941960 -9.939817 -9.939449 -9.929423 -9.924226 -9.921278 -9.913911 -9.912402 -9.910826 -9.909299 -9.907698 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0.153687 0.154704 0.157541 0.160204 0.162626 0.168491 0.173315 0.176629 0.181238 0.183013 0.186399 0.192328 0.197771 0.203519 0.209425 0.211070 0.217170 0.227469 0.231268 0.240800 0.246254 0.247716 0.253540 0.257412 0.261623 0.265230 0.269000 0.273981 0.276356 0.277689 0.282026 0.286515 0.288883 0.296312 0.301570 0.307023 0.316405 0.321195 0.322113 0.328602 0.340399 0.341452 0.345071 0.355139 0.359112 0.367765 0.369283 0.372104 0.374937 0.378248 0.384237 0.391682 0.393968 0.403470 0.407208 0.412060 0.414300 0.416947 0.426739 0.430577 0.440126 0.447221 0.452208 0.457305 0.465098 0.472037 0.484493 0.489720 0.499814 0.503005 0.513896 0.517457 0.539531 0.558057 0.568003 0.577914 0.589381 0.593262 0.597040 0.611285 0.622397 0.626182 0.633843 0.640561 0.656370 0.671541 0.691734 0.699263 0.711282 0.721195 0.734599 0.744896 0.760268 0.776448 0.780304 0.783813 0.793622 0.798562 0.811229 0.822192 0.851004 0.859584 0.881143 0.885748 0.887370 0.892249 0.906380 0.915193 0.919697 0.936029 0.953275 0.960574 0.968609 0.976215 0.986129 0.997574 1.004894 1.018988 1.022374 1.044420 1.061772 1.067853 1.070227 1.076533 1.081773 1.089091 1.102291 1.106003 1.116347 1.121615 1.132710 1.169582 1.177301 1.181130 1.196963 1.218740 1.227052 1.253562 1.261470 1.270063 1.296339 1.307587 1.353725 1.381864 1.403843 1.408872 1.467770 1.477832 1.510495 1.722034 1.740330 5.080738 5.150858 5.181933 7.395267 22.265047 22.324845 22.370426 22.485099 22.525037 22.533752 22.548028 22.567366 22.584768 22.604968 22.613374 22.631298 22.635394 22.676254 22.682432 22.688360 22.707530 22.752503 22.792310 31.472023 41.431258 41.451138 41.531568 41.533915 191.641645 121.097973 29.115506 29.116750 29.119611 29.119677 22.044320 15.958726 15.957179 15.955621 15.953119 15.956164 15.954695 15.954636 15.954516 15.954284 15.956410 15.954268 15.958670 15.953298 15.954243 15.954741 15.956921 15.956019 15.956943 15.956924 18.405309 17.467708 17.473037 17.475497 2.422631 2.767365 2.572332 2.041842 2.837944 1.585067 1.540321 1.544959 1.653270 1.619782 1.623942 1.598740 1.648077 2.059481 1.521577 1.359054 1.793742 1.479027 1.704484 1.417319 1.885801 1.643003 1.393068 1.349751 1.650412 1.732230 1.274790 1.426352 1.243145 1.305865 1.698822 1.425815 1.534438 1.776409 1.314121 1.445618 1.157639 1.483949 1.081192 1.121834 2.363043 1.268931 1.292605 1.550683 1.578679 1.218962 1.219428 1.007859 1.367006 1.419494 1.177488 1.286017 1.253706 1.467472 1.480674 1.282054 1.275712 2.182962 1.163837 2.380751 2.134222 1.468097 2.252995 1.659874 2.306614 2.036247 1.320629 1.903992 1.401518 3.018339 1.436678 1.575144 2.379074 2.667993 2.467154 2.777914 1.908131 1.935253 1.168220 1.526307 1.784909 1.288351 1.270886 1.400779 1.177660 1.082354 1.205438 1.275697 1.191193 1.426414 1.498639 1.345801 1.260175 1.222083 1.109531 1.223386 1.262333 1.464256 1.454739 1.383947 1.276578 0.910088 1.126834 1.256178 1.267554 1.094325 1.046420 1.298583 1.137925 1.652349 1.275711 1.321251 1.601387 1.300173 1.354093 1.671947 1.319345 1.731695 1.409597 1.538646 1.564057 1.449940 1.364534 1.361373 1.452802 1.559494 1.611903 1.543429 1.621195 1.445781 1.565795 1.721173 1.590006 1.630569 1.367694 1.710323 1.621390 1.567435 1.516473 1.641651 1.711403 2.115905 1.930151 2.024118 1.939507 1.993750 1.936463 2.212491 1.963912 2.154149 2.198493 2.307366 1.888241 1.905810 2.107911 2.152647 2.017713 1.994244 2.197563 2.372808 1.772439 1.952881 2.552948 2.141085 2.303476 1.746391 1.902845 2.279013 1.826738 2.314659 2.736112 2.985274 2.600089 2.463385 2.497749 2.662308 2.825201 2.615540 2.390773 2.521865 2.354845 1.952351 2.536749 2.569472 2.353742 2.418687 2.705309 2.421385 2.637493 2.670265 2.609324 2.652220 2.675721 2.408335 2.918802 2.580564 2.600341 3.041655 2.827553 2.759688 2.782865 2.988938 2.748446 2.974180 2.950845 2.972026 2.986835 2.937085 3.071495 3.065329 2.994074 2.810318 2.971971 2.982874 2.726671 2.593927 2.764030 2.646061 2.895087 2.627861 2.692045 2.709381 2.709750 2.829790 2.822730 2.592807 2.778497 2.735980 2.696842 3.050305 2.785057 2.753974 2.719646 2.639999 2.668483 2.814477 2.770175 3.327865 3.927952 3.449371 3.328804 3.047387 3.540443 4.729680 5.065926 5.429906 13.861907 13.878840 13.823066 29.762718 57.407801 57.407703 57.394864 57.409841 57.408458 57.412111 57.407305 57.408714 57.406590 57.394122 57.381304 57.395658 57.393416 57.392031 57.388322 57.397315 57.396965 57.384062 57.385430 80.072406 105.857665 105.854391 105.845639 105.841253 495.390299 1.483488024007D+03 PT7707.100S Fri Mar 2 09:18:38 2018 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 1.104174 -0.336372 -0.587804 -0.595011 -0.199960 -0.487046 -0.206782 0.421013 0.184854 -0.717739 -0.726447 -0.369667 -0.170498 -0.515924 0.509498 -0.572989 -0.478219 -0.216227 -0.239258 0.522597 -0.448721 -0.316613 -0.662215 -0.824750 0.219936 0.214702 0.213679 0.213244 0.271989 0.221307 0.206419 0.228657 0.234996 0.259654 0.260761 0.262516 0.236929 0.282281 0.277733 0.243803 0.305974 0.230359 0.255990 0.255972 0.229421 0.237127 0.227598 0.339058 0.00000 -14.07113 -10.07376 -9.98813 -9.97173 -9.95609 -9.95401 -9.94196 -9.93982 -9.93945 -9.92942 -9.92423 -9.92128 -9.91391 -9.91240 -9.91083 -9.90930 -9.90770 -9.89815 -9.88782 -9.88098 -7.87132 -5.89118 -5.88942 -5.88816 -1.03320 -0.95715 -0.95286 -0.89914 -0.86210 -0.80867 -0.79050 -0.73741 -0.73585 -0.72192 -0.71026 -0.69100 -0.68358 -0.64850 -0.62638 -0.61466 -0.61103 -0.59462 -0.57252 -0.55999 -0.54912 -0.53934 -0.52271 -0.51032 -0.48761 -0.47311 -0.45217 -0.44259 -0.43951 -0.43182 -0.42620 -0.42188 -0.41898 -0.41708 -0.40455 -0.39356 -0.39119 -0.38628 -0.38404 -0.38196 -0.37731 -0.37210 -0.36756 -0.36107 -0.35725 -0.35194 -0.34868 -0.33972 -0.33756 -0.33469 -0.33194 -0.32094 -0.31186 -0.30830 -0.29640 -0.29476 -0.28661 -0.27383 -0.25758 -0.25477 -0.23850 -0.22957 -0.22776 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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 0.74103 1.22738 0.97771 1.00546 1.13019 0.62557 1.79723 1.79797 1.79633 0.20952 0.20966 0.20794 0.69903 0.70561 0.70437 0.50829 0.48991 0.27026 1.13232 0.85938 0.94066 0.90865 0.97169 1.29789 1.16998 0.19097 0.48577 0.39476 1.13287 0.85893 0.97699 1.02099 1.22919 1.17784 0.85175 0.50968 0.48233 0.31617 1.13286 0.85894 0.97663 1.01980 1.14707 1.18756 0.92520 0.46587 0.49007 0.35766 1.13252 0.85915 0.97507 0.85779 1.29318 1.06179 1.02884 0.41667 0.39375 0.21081 1.15907 0.83119 0.82030 0.74088 0.96337 1.18273 0.99302 0.11253 0.47444 0.18403 1.17430 0.81408 0.72051 0.61502 0.89983 0.84702 0.87611 0.15409 0.05089 0.06350 1.17439 0.81386 0.75477 0.42017 0.89194 0.90036 0.79314 -0.13889 -0.19306 0.13054 1.17444 0.81380 0.76725 0.37830 0.73702 0.96354 0.82898 0.03333 -0.02678 0.16151 1.17426 0.81432 0.72545 0.69882 0.92055 0.91873 0.86185 0.22298 0.22582 0.13601 1.17427 0.81430 0.72540 0.69980 0.90214 0.88902 0.90789 0.18807 0.18969 0.21525 1.17437 0.81399 0.75136 0.54983 0.89496 0.93155 0.79070 0.08262 0.16744 0.22700 1.17442 0.81392 0.74367 0.59487 0.79817 0.84743 0.93441 -0.05263 0.25857 -0.02248 1.17434 0.81397 0.74852 0.57064 0.90376 0.91664 0.81067 0.11473 0.20290 0.24081 1.17442 0.81405 0.75801 0.39091 0.88491 0.90332 0.78312 -0.17405 -0.13991 0.12652 1.17443 0.81411 0.73271 0.72423 0.91046 0.73928 0.95849 0.11792 0.11791 0.21631 1.17439 0.81403 0.75038 0.56503 0.91174 0.90780 0.79317 0.21447 0.09000 0.23484 1.17439 0.81405 0.75491 0.54139 0.93542 0.74599 0.93139 0.04730 0.21438 0.07358 1.17439 0.81401 0.75377 0.56187 0.91257 0.74103 0.95733 -0.04641 0.21905 0.16121 1.17441 0.81410 0.76885 0.30580 0.81798 0.79497 0.95174 -0.10296 0.19624 -0.22939 1.17433 0.81410 0.74701 0.55928 0.91009 0.79545 0.92255 0.10223 0.25874 0.15032 1.17434 0.81407 0.75115 0.55982 0.93697 0.77053 0.92004 0.06099 0.23541 0.09873 1.17420 0.81441 0.72421 0.68735 0.84091 0.93376 0.94871 0.09314 0.20579 0.21266 1.17419 0.81432 0.72323 0.73208 0.91791 0.88659 0.92815 0.22814 0.17192 0.23192 1.17451 0.81426 0.79967 0.15149 0.82384 0.78750 0.85607 0.14302 0.15024 0.07978 0.51864 0.26324 0.51146 0.28173 0.51120 0.28050 0.50865 0.23012 0.51093 0.27373 0.51178 0.28043 0.51073 0.26268 0.51627 0.25118 0.51206 0.23665 0.50659 0.23567 0.50659 0.23416 0.51628 0.25261 0.50619 0.20328 0.50677 0.20798 0.51357 0.24868 0.50454 0.18683 0.50505 0.26640 0.50474 0.23834 0.50485 0.23910 0.50853 0.26282 0.50695 0.25555 0.51096 0.26398 0.48823 0.17155 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 0.896545 -0.352082 -0.556738 -0.561660 -0.229569 -0.461539 -0.215367 0.452787 0.168609 -0.698794 -0.705833 -0.383815 -0.090350 -0.496978 0.478698 -0.505857 -0.455854 -0.232797 -0.248810 0.508262 -0.434100 -0.322038 -0.635140 -0.808442 0.219623 0.218125 0.206810 0.208299 0.261233 0.215345 0.207786 0.226584 0.232545 0.251289 0.257744 0.259255 0.231115 0.290533 0.285252 0.237749 0.308631 0.228551 0.256917 0.256050 0.228649 0.237497 0.225056 0.340221 0.00000 -1.93108668e+00 -1.66528586e+00 1.01721347e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9083 -4.2327 2.5855 6.9780 -171.2193 -150.7577 -157.4278 -35.3478 4.9364 4.7949 -11.4177 9.0439 2.3738 -35.3478 4.9364 4.7949 -447.1132 21.6277 62.8633 -89.1714 -191.6440 -26.7468 -55.6912 0.5073 10.3406 13.6809 -20768.6738 -2103.2129 -932.4574 -1563.3563 244.9890 -3.3188 -62.6958 177.0320 -52.2072 -3610.5820 -3816.0953 -535.5430 100.7917 40.1341 -9.7606 0 -1489.9244902 6.354E-9 2.863E-5 -8.4887855,6.723944,1.7648415,-26.2802129,3.6700833,3.5649177 C01 [X(C19H23N1O4S1)] -1.9310867 -1.6652859 1.0172135 @ 0.000057857 0.000004721 0.000016789 0.000031694 0.000004319 -0.000024144 0.000018407 0.000010537 -0.000054128 0.000016402 -0.000002181 0.000026310 0.000016701 0.000010225 0.000135849 -0.000092061 -0.000002929 0.000029050 -0.000011782 -0.000044208 0.000026573 0.000008636 0.000015599 -0.000013929 0.000015253 -0.000020037 0.000015054 0.000001997 0.000004820 0.000009821 0.000034119 0.000020752 -0.000023518 0.000012143 -0.000012161 0.000002742 -0.000140808 -0.000002620 0.000026831 0.000012042 0.000009475 0.000026440 -0.000028282 -0.000004702 -0.000012664 0.000003991 -0.000033450 -0.000013405 -0.000003324 0.000020638 -0.000008083 0.000070631 -0.000007938 -0.000016463 0.000055720 -0.000008269 -0.000031072 0.000084550 0.000001213 -0.000041912 -0.000055705 -0.000000661 0.000024773 -0.000058277 -0.000002113 0.000011420 -0.000066090 0.000003677 -0.000001010 0.000014042 -0.000020968 0.000011014 -0.000025676 -0.000007918 -0.000107610 -0.000016255 -0.000002045 -0.000004016 -0.000009173 0.000002185 -0.000003322 0.000006491 -0.000003519 -0.000005316 0.000009363 0.000011102 -0.000007509 0.000000109 -0.000008735 -0.000000895 -0.000011602 -0.000000679 0.000008235 -0.000003469 -0.000000144 0.000020166 -0.000006235 -0.000002599 0.000003518 -0.000004492 -0.000001539 0.000000972 0.000004844 0.000024013 0.000000518 -0.000008421 0.000007105 0.000005571 -0.000006519 0.000004538 0.000007939 0.000000505 0.000001623 -0.000002838 -0.000003275 0.000002465 0.000001154 0.000003555 0.000001284 -0.000002299 0.000004834 0.000003733 0.000006033 0.000027058 -0.000005569 -0.000011758 0.000018284 0.000002595 -0.000018246 0.000026323 -0.000003655 -0.000000110 0.000002543 0.000015809 0.000005997 -0.000006517 0.000012198 -0.000009429 -0.000011739 0.000008411 0.000009083 0.000011608 -0.000004396 -0.000018175 338.2725999999997 AuxInfo=1/0/N:23,10,11,24,16,17,21,22,18,19,12,14,7,15,20,13,8,9,25,6,5,3,4,2,1/E:(2,3)(7,8)(9,10)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s2s8;s7;s7;s8;s1;s9;s14;s1;s12s15;s13;s13;s6;s18s20;s19s20;s16;s15;s2s5s6;s7;s10;s10;s10;s11;s11;s11;s12;s14;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000267638 EM64L-G09RevD.01 2-Mar-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:23,10,11,24,16,17,21,22,18,19,12,14,7,15,20,13,8,9,25,6,5,3,4,2,1/E:(2,3)(7,8)(9,10)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s2s8;s7;s7;s8;s1;s9;s14;s1;s12s15;s13;s13;s6;s18s20;s19s20;s16;s15;s2s5s6;s7;s10;s10;s10;s11;s11;s11;s12;s14;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22299.inp" -scrdir="/scratch/" chk=000267638-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 000267638 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| 0.000189 0.000053 0.108118 0.024894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.689084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2203.5901210525 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:23,10,11,24,16,17,21,22,18,19,12,14,7,15,20,13,8,9,25,6,5,3,4,2,1/E:(2,3)(7,8)(9,10)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s2s8;s7;s7;s8;s1;s9;s14;s1;s12s15;s13;s13;s6;s18s20;s19s20;s16;s15;s2s5s6;s7;s10;s10;s10;s11;s11;s11;s12;s14;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.297785 0.000000 1.639221 8.854436 0.000000 1.640740 8.972929 2.871488 0.000000 7.102244 2.371291 7.319016 8.126559 0.000000 6.090052 2.249509 6.773923 6.731663 2.373871 0.000000 9.699665 2.978168 10.214287 10.644979 3.486947 4.372589 0.000000 10.146641 2.480451 10.558861 11.036645 3.342044 4.435128 1.529994 0.000000 9.514023 1.443114 9.931032 10.286148 2.831046 3.604580 2.587809 1.415271 0.000000 9.553719 3.983484 9.889026 10.691674 3.501304 4.947447 1.553351 2.537004 3.586335 0.000000 10.862195 4.128920 11.498002 11.737359 5.011185 5.569190 1.551284 2.550880 3.700774 2.561421 0.000000 11.434403 3.739549 11.746380 12.364253 4.442273 5.778530 2.571179 1.418480 2.399782 3.199951 3.108971 0.000000 1.887848 6.413662 2.852887 2.845423 5.339443 4.203257 7.912458 8.307565 7.648698 7.887940 9.094922 9.613512 0.000000 10.240346 2.420040 10.555012 10.944347 3.658739 4.443608 3.893479 2.482376 1.406310 4.783784 4.876841 2.803924 8.402632 0.000000 11.527766 3.733475 11.753997 12.292256 4.711281 5.806172 4.425564 2.895603 2.447152 5.179382 5.201796 2.463392 9.707906 1.415736 0.000000 1.951172 9.054388 2.885076 2.885271 7.824090 6.907592 9.934219 10.647314 10.243170 9.654573 10.943804 11.952301 3.050939 11.163078 12.420416 0.000000 12.060696 4.223008 12.292278 12.934117 5.016496 6.349021 3.878199 2.474858 2.782491 4.494145 4.437931 1.410770 10.238376 2.424450 1.418148 12.763617 0.000000 2.835673 5.965057 4.087155 3.090649 5.428369 3.723187 7.691882 8.064745 7.323081 7.934794 8.756118 9.426617 1.404868 8.076434 9.449144 3.847491 10.039359 0.000000 2.844120 5.785235 3.135983 4.103843 4.299546 3.760945 7.110378 7.453145 6.864028 6.913648 8.410240 8.683959 1.404180 7.611537 8.833766 3.804439 9.298792 2.468064 0.000000 4.675697 3.634964 5.394996 5.384147 3.028578 1.415965 5.443420 5.669264 4.922892 5.738078 6.658804 7.003089 2.788531 5.725103 7.065489 5.552594 7.602338 2.456503 2.446090 0.000000 4.146244 4.626416 5.214472 4.475849 4.427094 2.424015 6.511662 6.805708 6.019720 6.930839 7.561652 8.176164 2.411172 6.785998 8.174434 5.056240 8.771640 1.407141 2.831531 1.423687 0.000000 4.160804 4.395717 4.516705 5.234491 2.942510 2.490093 5.814505 6.070031 5.454461 5.735005 7.158504 7.308459 2.423839 6.227920 7.456299 5.030093 7.914419 2.851370 1.409650 1.423049 2.467669 0.000000 2.823766 10.555435 3.322587 3.334131 9.269761 8.393564 11.435340 12.150241 11.739536 11.101273 12.440368 13.441353 4.384795 12.629477 13.881688 1.525122 14.239656 5.174070 5.141388 7.018145 6.467208 6.446772 0.000000 12.452151 4.969346 12.592368 13.150417 5.880930 6.906465 5.944082 4.414126 3.842632 6.647523 6.677152 3.861896 10.676610 2.551652 1.518578 13.497749 2.563733 10.418920 9.815401 8.113744 9.173978 8.484109 14.925578 0.000000 7.062300 1.418267 7.524032 7.877989 1.249528 1.389049 3.397353 3.243952 2.453142 3.906858 4.773313 4.523380 5.199605 3.368830 4.640421 7.828833 5.088140 4.963609 4.438102 2.517086 3.754523 3.032179 9.314878 5.825678 0.000000 8.791097 2.456389 9.417334 9.665778 3.092590 3.468854 1.106524 2.147943 2.648487 2.163788 2.155978 3.452916 6.990374 4.052582 4.887874 9.030285 4.621070 6.681298 6.304169 4.514154 5.491004 5.027160 10.544449 6.379158 2.737780 0.000000 10.549187 4.751296 10.796348 11.726784 4.296931 5.940059 2.205105 2.824920 4.055792 1.106046 2.834578 2.965607 8.906488 5.065282 5.158084 10.647908 4.228628 8.999690 7.870722 6.765787 7.994504 6.699109 12.071251 6.561508 4.798944 3.094354 0.000000 9.384279 4.659203 9.787780 10.548016 4.098354 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4.612369 8.584318 8.976127 8.209335 8.902623 9.559461 10.353784 2.172961 8.938767 10.332856 3.878068 10.958523 1.095021 3.450664 3.459351 2.190304 3.945466 5.027979 11.271999 5.920482 7.539030 9.981974 8.807203 8.386786 9.459645 10.595711 9.561867 11.066801 8.534020 3.404219 4.410235 12.045987 0.000000 2.950016 6.533678 2.685206 4.429558 4.753579 4.666487 7.653892 7.994030 7.480331 7.254464 8.998614 9.141993 2.171989 8.190630 9.327232 3.803221 9.743100 3.450599 1.095319 3.446838 3.925875 2.184108 4.968899 10.275836 5.135582 6.946143 8.135439 7.226241 6.370469 8.976019 9.778746 9.449581 9.724239 8.024439 4.331853 3.292788 10.700461 4.338404 0.000000 5.005282 4.581456 6.182550 5.059634 4.929100 2.637319 6.600388 6.856721 6.022185 7.243199 7.501951 8.233288 3.409181 6.755990 8.164349 5.853275 8.801125 2.169930 3.928120 2.188484 1.096679 3.460155 7.224943 9.141856 4.024454 5.546713 8.306725 7.311294 6.869944 7.553515 8.546686 7.349231 8.998211 6.382613 5.334541 6.027461 9.897117 2.524611 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1.103513 15.038288 9.577499 10.945635 12.281104 10.987588 10.650267 12.549122 13.743966 13.293263 14.154971 12.624301 3.125451 2.549353 15.402816 5.630397 4.847286 7.790412 7.250312 1.790538 0.000000 2.997903 10.952423 3.684899 2.922176 9.827750 8.737362 12.032710 12.699574 12.201467 11.814317 13.022384 14.021638 4.673255 13.046319 14.342455 2.179476 14.778376 5.258344 5.642024 7.357391 6.622742 6.936861 1.103552 15.343971 9.764287 11.093432 12.816363 11.432384 11.200701 12.672078 13.974857 13.311087 14.549152 12.774685 2.550517 3.125436 15.810623 4.893633 5.594499 7.275131 7.773636 1.790722 1.794127 0.000000 12.580112 5.097394 12.803258 13.148211 6.320258 6.986233 6.436564 4.930298 4.166734 7.317176 7.100496 4.556186 10.799964 2.814613 2.181286 13.698288 3.356864 10.420126 10.056305 8.219152 9.150640 8.735884 15.125091 1.105314 6.066949 6.744144 7.336958 8.365213 7.175425 8.171522 7.135945 6.794736 5.472263 2.719373 13.579337 13.356623 3.636708 11.199322 10.598501 9.006323 8.245114 15.826962 15.278283 15.470153 0.000000 12.180579 5.263740 12.189645 12.912666 5.793140 6.973758 6.419500 4.916440 4.245200 6.943158 7.334466 4.455727 10.473478 2.944593 2.177913 13.312101 3.228213 10.324931 9.555560 8.059094 9.161438 8.286965 14.695180 1.106702 5.889663 6.808420 6.873234 8.035566 6.606262 8.375939 7.304620 7.293696 5.328360 2.967500 13.329456 12.879053 3.431141 11.203494 9.931183 9.229576 7.629512 15.405595 14.731317 15.120568 1.779824 0.000000 13.468324 5.864201 13.587491 14.204563 6.744753 7.884712 6.431223 4.928195 4.621718 7.077205 7.000019 4.083440 11.688301 3.463228 2.178246 14.461853 2.677581 11.450046 10.790336 9.110367 10.195558 9.449977 15.896643 1.103388 6.751969 7.004936 6.829501 8.162976 7.006454 8.095835 6.769341 6.869609 4.758194 3.837327 14.394478 13.998901 2.430511 12.315044 11.219278 10.160519 8.794001 16.539658 16.003659 16.345563 1.785955 1.782984 0.000000 6.593667 2.260200 7.432223 7.024258 3.217601 1.022822 4.583594 4.603373 3.702869 5.425393 5.580645 5.948534 4.738091 4.485131 5.878532 7.407995 6.478917 3.971995 4.542339 2.097090 2.568269 3.389915 8.884626 6.943735 2.039986 3.635009 6.407436 5.743562 5.113654 5.876658 6.552874 5.411050 6.767489 4.249931 7.026259 7.274154 7.574546 4.684263 5.521261 2.332727 3.749236 9.498791 9.324141 9.134743 6.881301 7.126602 7.922953 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:23,10,11,24,16,17,21,22,18,19,12,14,7,15,20,13,8,9,25,6,5,3,4,2,1/E:(2,3)(7,8)(9,10)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:48SOO1O1O1NCC3C3CCC3C3C3C3CC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s2s8;s7;s7;s8;s1;s9;s14;s1;s12s15;s13;s13;s6;s18s20;s19s20;s16;s15;s2s5s6;s7;s10;s10;s10;s11;s11;s11;s12;s14;s16;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5019989 0.0631525 0.0600990 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= 15045 LenP2D= 45309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.22D-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= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1489.07050618921 -1488.53520633314 0.535299856069 -1489.47565575600 -0.940449422862 -1489.13243613773 0.343219618272 -1489.85770097466 -0.725264836924 -1489.85047557900 0.007225395651 -1489.88406394342 -0.033588364413 -1489.92361488079 -0.039550937369 -1489.92391573009 -0.000300849304 -1489.92421240067 -0.000296670582 -1489.92423468123 -0.000022280555 -1489.92444575782 -0.000211076589 -1489.92445030922 -0.000004551403 -1489.92444582099 0.000004488232 -1489.92445306504 -0.000007244054 -1489.92445323713 -0.000000172091 -1489.92445324709 -0.000000009954 -1489.92445324776 -0.000000000677 -1489.92445324793 -0.000000000165 -1489.92445324796 -0.000000000033 -1489.92445325 20 1.483488199995e+03 -7.897325156451e+03 2.720322382156e+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= 620000000 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= 6.09D+02 9.97D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.68D+02 3.74D+00. 144 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 7.07D-01 1.29D-01. 144 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 3.33D-04 1.67D-03. 95 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 5.52D-08 1.89D-05. 11 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 4.90D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.42D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 685 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.779 -21.025 218.945 -11.428 -6.659 199.175 573.926 -8.084 388.955 -47.994 -30.923 466.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6115.800S Fri Mar 2 09:44:18 2018 -88.27885 -18.82289 -18.77419 -18.75018 -18.75018 -14.07114 -10.07375 -9.98812 -9.97175 -9.95608 -9.95401 -9.94195 -9.93981 -9.93944 -9.92941 -9.92423 -9.92129 -9.91391 -9.91241 -9.91083 -9.90930 -9.90770 -9.89816 -9.88782 -9.88097 -7.87131 -5.89117 -5.88941 -5.88814 -1.03319 -0.95715 -0.95285 -0.89914 -0.86209 -0.80867 -0.79051 -0.73741 -0.73584 -0.72192 -0.71025 -0.69100 -0.68358 -0.64850 -0.62639 -0.61465 -0.61102 -0.59462 -0.57251 -0.56000 -0.54912 -0.53934 -0.52271 -0.51032 -0.48760 -0.47310 -0.45217 -0.44259 -0.43951 -0.43182 -0.42620 -0.42188 -0.41898 -0.41707 -0.40454 -0.39356 -0.39119 -0.38627 -0.38403 -0.38196 -0.37730 -0.37210 -0.36755 -0.36106 -0.35725 -0.35194 -0.34868 -0.33971 -0.33756 -0.33469 -0.33194 -0.32095 -0.31186 -0.30829 -0.29640 -0.29476 -0.28661 -0.27383 -0.25758 -0.25476 -0.23849 -0.22957 -0.22776 -0.22589 -0.22491 -0.22020 -0.21613 -0.08123 -0.06755 -0.06375 -0.04681 -0.03941 -0.02766 -0.00357 0.00260 0.01759 0.03951 0.05061 0.07458 0.07870 0.07927 0.08339 0.08920 0.09660 0.09932 0.10251 0.11120 0.11932 0.12323 0.12835 0.13410 0.13720 0.14024 0.14799 0.15081 0.15368 0.15470 0.15755 0.16021 0.16264 0.16849 0.17329 0.17663 0.18124 0.18303 0.18640 0.19234 0.19778 0.20354 0.20945 0.21108 0.21718 0.22750 0.23125 0.24082 0.24632 0.24775 0.25359 0.25741 0.26165 0.26524 0.26901 0.27400 0.27638 0.27769 0.28203 0.28652 0.28892 0.29633 0.30160 0.30703 0.31641 0.32123 0.32210 0.32860 0.34041 0.34146 0.34507 0.35513 0.35913 0.36775 0.36937 0.37212 0.37493 0.37824 0.38422 0.39168 0.39398 0.40345 0.40718 0.41207 0.41430 0.41697 0.42672 0.43056 0.44010 0.44720 0.45220 0.45732 0.46509 0.47205 0.48450 0.48971 0.49981 0.50300 0.51393 0.51745 0.53954 0.55807 0.56801 0.57792 0.58938 0.59326 0.59702 0.61130 0.62238 0.62618 0.63380 0.64056 0.65638 0.67153 0.69170 0.69926 0.71129 0.72120 0.73462 0.74488 0.76029 0.77646 0.78034 0.78382 0.79363 0.79857 0.81124 0.82222 0.85103 0.85960 0.88114 0.88575 0.88736 0.89226 0.90639 0.91522 0.91972 0.93604 0.95328 0.96058 0.96861 0.97622 0.98615 0.99756 1.00487 1.01898 1.02240 1.04440 1.06177 1.06788 1.07023 1.07654 1.08177 1.08910 1.10229 1.10600 1.11635 1.12165 1.13273 1.16959 1.17732 1.18115 1.19700 1.21875 1.22706 1.25358 1.26147 1.27008 1.29636 1.30758 1.35377 1.38188 1.40387 1.40888 1.46775 1.47784 1.51050 1.72206 1.74036 5.08075 5.15086 5.18195 7.39528 22.26505 22.32484 22.37043 22.48510 22.52505 22.53375 22.54804 22.56737 22.58476 22.60498 22.61338 22.63130 22.63539 22.67625 22.68242 22.68837 22.70752 22.75251 22.79230 31.47202 41.43127 41.45114 41.53158 41.53393 191.64166 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 0.896772 -0.352081 -0.556784 -0.561750 -0.229642 -0.461659 -0.215344 0.452655 0.168483 -0.698715 -0.705762 -0.383850 -0.090420 -0.496910 0.478758 -0.505838 -0.455886 -0.232820 -0.248809 0.508517 -0.433954 -0.322279 -0.635177 -0.808493 0.219828 0.218143 0.206782 0.208284 0.261231 0.215340 0.207763 0.226579 0.232573 0.251274 0.257724 0.259232 0.231113 0.290514 0.285259 0.237693 0.308643 0.228556 0.256914 0.256050 0.228665 0.237511 0.225067 0.340246 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 0.896772 -0.352081 -0.556784 -0.561750 -0.229642 -0.121412 0.002800 0.452655 0.168483 -0.022417 -0.056080 -0.151277 -0.090420 -0.245636 0.478758 0.011118 -0.224773 0.057694 0.036450 0.508517 -0.196261 -0.013636 0.106344 -0.117250 0.219828 0.00000 1.92231279e+00 1.56450861e+00 1.18041682e+00 3.88778977e+02 -2.10246351e+01 2.18945046e+02 -1.14275862e+01 -6.65906836e+00 1.99175263e+02 -10.9966 -4.3019 -2.4359 -0.0018 -0.0017 -0.0009 11.6973 13.9956 29.4388 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2100 13.4208 29.4315 29.8245 34.9459 38.6232 47.4102 53.7121 77.0142 81.8823 86.1828 101.6058 135.2987 156.7067 161.9332 181.6113 194.3733 199.5916 220.4791 224.4299 240.0659 244.2967 254.1385 263.6120 284.1999 298.9529 314.1667 325.8688 360.3465 378.8055 391.5660 402.9580 413.4428 464.5920 468.1873 482.5989 505.1496 525.7221 550.3620 576.2374 578.5983 617.8404 649.8614 661.9742 689.5704 695.4100 699.1049 721.6428 732.4365 759.5906 779.2443 788.0162 832.8952 836.2993 841.2988 864.5068 883.6349 889.1286 903.0465 908.6878 922.4755 957.8220 962.2429 963.6142 968.0890 974.0458 990.6063 991.2554 1004.5561 1039.8572 1048.1604 1052.5049 1056.0497 1064.4218 1078.8183 1115.8123 1120.1209 1139.7094 1147.0091 1170.0887 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