Gaussian 09 GINC-KIMIK2132 CBGUSER 000040409 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.27319999999975 0 1 AuxInfo=1/0/N:21,18,24,22,23,6,8,19,20,7,10,16,17,9,11,15,12,13,14,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45SOO1O1NCCCC3CC3C3C3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9s10;s9;s1s5s12;s2s3s12;s4s5;s15;s16;s2;s17;s17;s18;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s5;s16;s16;s18;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32216.inp" -scrdir="/scratch/" chk=000040409.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000040409 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 11 13 14 18 14 15 13 15 33 7 8 25 26 9 27 28 10 29 30 11 12 11 31 32 13 14 16 17 34 35 19 20 21 36 37 22 38 23 39 40 41 42 24 43 24 44 45 1.7022 1.7124 1.3781 1.4321 1.2398 1.2266 1.369 1.4089 1.0166 1.5367 1.5357 1.0976 1.0959 1.4973 1.0958 1.097 1.5371 1.0959 1.0976 1.3821 1.4271 1.4967 1.0971 1.0959 1.3783 1.4418 1.5213 1.5063 1.0979 1.0969 1.3876 1.3875 1.5139 1.0956 1.0954 1.3948 1.0863 1.3948 1.0866 1.0934 1.0951 1.095 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 13 13 15 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 11 8 8 8 11 11 31 1 1 9 9 9 13 1 1 5 2 2 3 4 4 5 15 15 15 17 17 34 16 16 19 2 2 2 21 21 36 17 17 22 17 17 23 18 18 18 40 40 41 19 19 24 20 20 24 22 22 23 1 2 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 13 18 15 33 33 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 12 12 11 31 32 31 32 32 9 10 10 13 14 14 5 12 12 3 12 12 5 16 16 17 34 35 34 35 35 19 20 20 21 36 37 36 37 37 22 38 38 23 39 39 40 41 42 41 42 42 24 43 43 24 44 44 23 45 45 91.7018 116.8514 127.005 114.9905 118.0044 111.6156 109.5774 109.476 109.0499 110.0021 107.0071 111.7611 108.8793 109.2253 110.6683 108.6317 107.575 111.7878 110.0086 109.0043 109.4496 109.5214 106.9459 122.1311 126.5093 111.3488 110.5653 109.2538 109.3868 108.8389 111.1174 107.6115 112.7148 122.198 125.0672 112.1592 125.4671 122.3733 116.5682 112.0743 131.3575 122.1833 113.9335 123.8832 126.8802 122.0499 111.0699 113.4698 107.1449 111.5052 110.0395 109.2993 105.0205 119.4632 119.4859 121.0509 109.006 109.3578 109.3994 109.7922 109.8178 109.452 119.4739 121.1112 119.4149 119.4752 121.0463 119.4784 110.9858 110.5773 110.587 108.8853 108.8746 106.8154 120.0018 120.0067 119.9915 120.004 119.9998 119.9962 119.9943 119.9999 120.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 13 13 11 11 18 18 14 14 14 15 15 33 33 13 13 33 33 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 27 27 28 28 6 6 6 29 29 29 30 30 30 7 7 12 12 7 7 11 11 8 8 31 31 32 32 9 9 14 14 9 9 13 13 4 4 4 5 5 5 15 15 34 34 35 35 16 16 20 20 16 16 19 19 2 2 2 36 36 36 37 37 37 17 17 38 38 17 17 39 39 19 19 43 43 20 20 44 44 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 11 11 13 13 14 14 18 18 18 13 13 13 13 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 10 5 12 3 12 21 36 37 1 12 1 12 4 16 4 16 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 12 11 12 11 12 11 31 32 11 31 32 11 31 32 1 10 1 10 13 14 13 14 1 9 1 9 1 9 1 5 1 5 2 3 2 3 17 34 35 17 34 35 19 20 19 20 19 20 22 38 22 38 23 39 23 39 40 41 42 40 41 42 40 41 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 0.2949 178.7426 179.7784 -0.1391 -0.002 179.9833 -179.9971 59.9628 -59.9007 0.1317 -179.9702 -179.9618 -0.0636 0.1155 -179.9984 -179.7886 0.0975 45.135 167.6933 -75.0984 -75.765 46.7933 164.0016 167.1668 -70.2748 46.9334 -60.8927 177.292 60.3244 60.3144 -61.5009 -178.4685 177.379 55.5637 -61.4039 -16.8197 164.4833 -138.3505 42.9525 103.7606 -74.9365 44.1384 -75.6217 166.8191 166.2749 46.5148 -71.0444 -76.7787 163.4612 45.902 -179.245 2.3599 -0.3694 -178.7645 179.0791 -0.6996 0.2638 -179.5149 165.7244 -16.0251 -74.2663 103.9842 44.0587 -137.6908 -0.0453 -179.947 179.7413 -0.1604 -149.9867 29.9983 30.256 -149.759 60.0001 -61.6609 -176.0584 -119.8924 118.4465 4.0491 -90.007 89.9928 30.0234 -149.9769 144.8593 -35.141 179.9971 0.1069 -0.0026 -179.8928 -179.9971 -0.1192 0.0026 179.8805 -179.8464 -58.8958 59.2099 -60.0749 60.8758 178.9814 60.3157 -178.7336 -60.628 0.0001 -179.967 179.8922 -0.0749 -0.0001 179.9606 -179.88 0.0808 0.0023 -179.9825 179.9694 -0.0155 -0.0023 179.9825 -179.9631 0.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 15041 LenP2D= 45787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.22D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00180 0.00462 0.00542 0.00572 0.00769 0.01078 0.01203 0.01288 0.01573 0.01641 0.01780 0.01834 0.01898 0.02061 0.02092 0.02154 0.02157 0.02157 0.02161 0.02178 0.02214 0.02257 0.02293 0.02684 0.02939 0.03112 0.03623 0.03911 0.04194 0.04341 0.04859 0.05241 0.05373 0.05442 0.05527 0.05615 0.05789 0.05851 0.06001 0.06309 0.06580 0.07387 0.07956 0.08163 0.08986 0.09186 0.09348 0.09865 0.11185 0.11390 0.12169 0.13293 0.13609 0.15086 0.15836 0.15993 0.15999 0.16000 0.16004 0.16010 0.16048 0.16178 0.18451 0.19439 0.20888 0.21537 0.21978 0.22018 0.22365 0.23192 0.23526 0.24080 0.24741 0.24942 0.24968 0.25092 0.25195 0.25756 0.27234 0.27814 0.28101 0.28154 0.28796 0.30240 0.30771 0.31726 0.32210 0.32239 0.32811 0.33622 0.33924 0.33945 0.33984 0.34008 0.34024 0.34079 0.34125 0.34139 0.34141 0.34184 0.34186 0.34211 0.34291 0.34419 0.34765 0.35212 0.35262 0.35267 0.35282 0.35375 0.38785 0.39592 0.40495 0.42404 0.42997 0.43453 0.44610 0.45285 0.45833 0.46754 0.47018 0.47428 0.48025 0.49343 0.54923 0.86397 0.89215 1.05179 RFO step: Lambda=-2.47110159D-08. 1 2 0.00123567 0.00000056 0.00000031 0.00000002 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 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 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 D115 D116 D117 3.44660 3.39922 2.70481 2.81927 2.37552 2.39602 2.63111 2.63515 1.95601 2.92624 2.92209 2.09520 2.09054 2.87235 2.08618 2.09490 2.93248 2.09036 2.09341 2.60981 2.76522 2.84892 2.09753 2.09293 2.66935 2.77236 2.89554 2.89342 2.08697 2.09005 2.68163 2.67779 2.88412 2.08695 2.08705 2.66781 2.07209 2.67262 2.07435 2.08835 2.08745 2.08630 2.67411 2.07074 2.67042 2.07109 2.07043 1.56133 2.01695 2.20739 1.96709 2.10828 1.95273 1.90967 1.90830 1.89989 1.92511 1.86604 1.94752 1.93099 1.92387 1.91829 1.90626 1.83347 1.93170 1.93031 1.90787 1.91126 1.90874 1.87292 2.11228 2.19799 1.97292 1.91308 1.91341 1.92205 1.92398 1.93435 1.85631 1.96438 2.10752 2.21128 1.96725 2.13484 2.18109 2.12676 1.95884 2.19759 2.09615 1.96870 2.21834 2.13272 2.14700 2.00303 1.96132 1.85132 1.92693 1.92310 1.91823 1.88029 2.10063 2.10690 2.07554 1.87076 1.88944 1.88755 1.96447 1.96140 1.88759 2.10232 2.08396 2.09691 2.10602 2.08781 2.08924 1.91079 1.93933 1.93841 1.88464 1.88792 1.90125 2.10011 2.08932 2.09376 2.09598 2.09149 2.09571 2.08639 2.09863 2.09816 0.00394 -3.13281 -3.13953 0.00287 -0.01700 3.12543 3.12620 1.00289 -1.03842 0.00467 -3.13784 3.11486 -0.02765 -0.01014 3.10062 -3.11801 -0.00725 0.78288 2.92451 -1.33839 -1.32409 0.81754 2.83782 2.92080 -1.22076 0.79952 -1.09708 3.06476 1.00633 1.01557 -1.10578 3.11897 3.05781 0.93646 -1.12197 -0.23877 2.90105 -2.38765 0.75218 1.89268 -1.25068 0.79441 -1.31965 2.92690 2.92695 0.81289 -1.22375 -1.30847 2.86065 0.82402 3.13047 -0.01631 -0.00957 3.12683 -3.12806 0.01495 0.01189 -3.12828 2.86785 -0.26817 -1.30767 1.83950 0.74273 -2.39329 -0.00870 3.13374 3.13143 -0.00932 -3.12212 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0.00009 0.00019 0.00012 0.00022 0.00011 0.00015 0.00014 0.00009 0.00013 0.00012 0.00011 0.00015 0.00014 0.00007 0.00001 -0.00002 -0.00008 -0.00013 -0.00017 -0.00004 -0.00008 -0.00018 -0.00012 -0.00024 -0.00017 -0.00025 -0.00018 0.00008 0.00005 0.00012 0.00010 0.00038 0.00035 0.00033 0.00030 -0.00073 -0.00071 -0.00069 -0.00075 -0.00072 -0.00071 -0.00061 -0.00064 -0.00061 -0.00064 -0.00066 -0.00069 0.00003 0.00015 0.00006 0.00018 -0.00003 -0.00007 -0.00006 -0.00010 0.00059 0.00053 0.00054 0.00066 0.00060 0.00061 0.00064 0.00058 0.00058 0.00000 0.00002 -0.00012 -0.00009 0.00000 -0.00001 0.00004 0.00003 -0.00006 -0.00003 -0.00009 -0.00005 0.00006 0.00002 0.00007 0.00004 3.44653 3.39925 2.70494 2.81922 2.37550 2.39607 2.63110 2.63506 1.95609 2.92624 2.92213 2.09521 2.09054 2.87233 2.08620 2.09489 2.93246 2.09035 2.09341 2.60982 2.76522 2.84894 2.09754 2.09292 2.66932 2.77230 2.89551 2.89339 2.08698 2.09006 2.68165 2.67775 2.88415 2.08693 2.08706 2.66779 2.07208 2.67266 2.07434 2.08835 2.08746 2.08630 2.67415 2.07074 2.67038 2.07109 2.07043 1.56132 2.01701 2.20740 1.96703 2.10834 1.95274 1.90969 1.90830 1.89985 1.92513 1.86603 1.94753 1.93098 1.92388 1.91828 1.90628 1.83344 1.93166 1.93031 1.90787 1.91129 1.90876 1.87292 2.11229 2.19799 1.97290 1.91309 1.91337 1.92210 1.92396 1.93435 1.85631 1.96440 2.10752 2.21125 1.96726 2.13484 2.18108 2.12673 1.95883 2.19763 2.09616 1.96862 2.21840 2.13270 2.14698 2.00307 1.96136 1.85132 1.92695 1.92305 1.91823 1.88027 2.10057 2.10693 2.07557 1.87077 1.88950 1.88753 1.96445 1.96136 1.88760 2.10229 2.08390 2.09699 2.10600 2.08785 2.08922 1.91081 1.93928 1.93846 1.88460 1.88793 1.90125 2.10011 2.08935 2.09372 2.09597 2.09148 2.09573 2.08641 2.09859 2.09818 0.00399 -3.13270 -3.13958 0.00279 -0.01694 3.12546 3.12493 1.00161 -1.03974 0.00410 -3.13838 3.11462 -0.02786 -0.00995 3.10083 -3.11817 -0.00739 0.78281 2.92443 -1.33850 -1.32414 0.81748 2.83773 2.92075 -1.22081 0.79944 -1.09709 3.06475 1.00632 1.01556 -1.10578 3.11897 3.05778 0.93643 -1.12200 -0.23869 2.90124 -2.38755 0.75237 1.89279 -1.25046 0.79452 -1.31950 2.92704 2.92704 0.81302 -1.22363 -1.30836 2.86081 0.82416 3.13053 -0.01631 -0.00959 3.12675 -3.12819 0.01478 0.01185 -3.12836 2.86767 -0.26829 -1.30791 1.83932 0.74248 -2.39348 -0.00862 3.13379 3.13156 -0.00922 -3.12174 0.02073 0.02141 -3.11931 1.69852 -0.40388 -2.43624 -1.41198 2.76881 0.73645 -0.87981 2.27826 1.18065 -1.94446 -3.03312 0.12495 -3.12773 0.01631 -0.00233 -3.14146 3.12414 -0.00090 -0.00121 -3.12625 3.12981 -1.07327 1.04608 -1.07781 1.00231 3.12166 1.05845 3.13856 -1.02527 0.00284 -3.14028 -3.14122 -0.00116 0.00425 -3.13536 3.12928 -0.01033 0.00020 3.13973 -3.13986 -0.00034 -0.00372 3.13994 3.13589 -0.00364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.005026 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.783314e-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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 11 13 14 18 14 15 13 15 33 7 8 25 26 9 27 28 10 29 30 11 12 11 31 32 13 14 16 17 34 35 19 20 21 36 37 22 38 23 39 40 41 42 24 43 24 44 45 1.8239 1.7988 1.4313 1.4919 1.2571 1.2679 1.3923 1.3945 1.0351 1.5485 1.5463 1.1087 1.1063 1.52 1.104 1.1086 1.5518 1.1062 1.1078 1.3811 1.4633 1.5076 1.11 1.1075 1.4126 1.4671 1.5323 1.5311 1.1044 1.106 1.4191 1.417 1.5262 1.1044 1.1044 1.4117 1.0965 1.4143 1.0977 1.1051 1.1046 1.104 1.4151 1.0958 1.4131 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 13 13 15 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 11 8 8 8 11 11 31 1 1 9 9 9 13 1 1 5 2 2 3 4 4 5 15 15 15 17 17 34 16 16 19 2 2 2 21 21 36 17 17 22 17 17 23 18 18 18 40 40 41 19 19 24 20 20 24 22 22 23 1 2 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 13 18 15 33 33 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 12 12 11 31 32 31 32 32 9 10 10 13 14 14 5 12 12 3 12 12 5 16 16 17 34 35 34 35 35 19 20 20 21 36 37 36 37 37 22 38 38 23 39 39 40 41 42 41 42 42 24 43 43 24 44 44 23 45 45 89.4575 115.5628 126.4743 112.7059 120.7954 111.8831 109.4161 109.3378 108.8557 110.301 106.9162 111.5845 110.6374 110.2298 109.9099 109.2205 105.0501 110.6785 110.5988 109.3127 109.5073 109.3627 107.3103 121.0246 125.9354 113.04 109.6116 109.6301 110.1252 110.236 110.8303 106.3586 112.5505 120.752 126.6969 112.7154 122.3172 124.9673 121.8543 112.233 125.9127 120.1003 112.7983 127.1014 122.1961 123.0139 114.765 112.3752 106.073 110.405 110.1853 109.9067 107.7324 120.3573 120.7166 118.9195 107.1866 108.257 108.1487 112.5558 112.3797 108.1509 120.454 119.4019 120.1439 120.6658 119.6226 119.7049 109.4801 111.1156 111.0625 107.9817 108.1701 108.9335 120.3275 119.7089 119.9635 120.091 119.8335 120.0753 119.5416 120.2424 120.2159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 13 13 11 11 18 18 14 14 14 15 15 33 33 13 13 33 33 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 27 27 28 28 6 6 6 29 29 29 30 30 30 7 7 12 12 7 7 11 11 8 8 31 31 32 32 9 9 14 14 9 9 13 13 4 4 4 5 5 5 15 15 34 34 35 35 16 16 20 20 16 16 19 19 2 2 2 36 36 36 37 37 37 17 17 38 38 17 17 39 39 19 19 43 43 20 20 44 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 11 11 13 13 14 14 18 18 18 13 13 13 13 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 10 5 12 3 12 21 36 37 1 12 1 12 4 16 4 16 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 12 11 12 11 12 11 31 32 11 31 32 11 31 32 1 10 1 10 13 14 13 14 1 9 1 9 1 9 1 5 1 5 2 3 2 3 17 34 35 17 34 35 19 20 19 20 19 20 22 38 22 38 23 39 23 39 40 41 42 40 41 42 40 41 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 0.2258 -179.497 -179.8819 0.1642 -0.9742 179.0737 179.118 57.4613 -59.4969 0.2677 -179.785 178.4685 -1.5843 -0.5809 177.6525 -178.6486 -0.4152 44.8559 167.5621 -76.6843 -75.8648 46.8414 162.595 167.3493 -69.9445 45.809 -62.8578 175.5978 57.6583 58.188 -63.3565 178.7041 175.1997 53.6553 -64.2842 -13.6807 166.2182 -136.8021 43.0968 108.4424 -71.6587 45.5165 -75.6103 167.6989 167.7019 46.5751 -70.1157 -74.9698 163.9034 47.2126 179.3625 -0.9347 -0.5486 179.1542 -179.2245 0.8568 0.6813 -179.2373 164.3157 -15.365 -74.9241 105.3953 42.5551 -137.1255 -0.4982 179.5502 179.4179 -0.5337 -178.8841 1.1679 1.2075 -178.7405 97.3601 -23.1003 -139.5469 -80.8572 158.6825 42.2358 -50.3748 130.5711 67.6815 -111.3726 -173.747 7.1989 -179.2079 0.9263 -0.1369 -180.0027 179.0019 -0.0476 -0.0656 -179.1151 179.2908 -61.5243 59.9054 -61.7916 57.3933 178.823 60.6083 179.7933 -58.777 0.163 -179.9261 -179.9723 -0.0613 0.2433 -179.6424 179.292 -0.5937 0.015 179.8945 -179.8957 -0.0162 -0.2166 179.9039 179.6688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.27319999999975 AuxInfo=1/0/N:21,18,24,22,23,6,8,19,20,7,10,16,17,9,11,15,12,13,14,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45SOO1O1NCCCC3CC3C3C3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9s10;s9;s1s5s12;s2s3s12;s4s5;s15;s16;s2;s17;s17;s18;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s5;s16;s16;s18;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.475903 0.000000 4.905996 2.292644 0.000000 2.752895 5.132207 6.425254 0.000000 2.627443 2.807044 4.218832 2.358813 0.000000 4.527121 5.819160 4.585802 7.237291 6.152359 0.000000 4.012016 4.419380 3.059576 6.529917 5.064327 1.536737 0.000000 4.102266 6.524763 5.459080 6.842261 6.205410 1.535739 2.541421 0.000000 2.573805 3.670908 3.017585 5.032705 3.671183 2.511915 1.497336 2.869466 0.000000 2.802224 6.071750 5.535208 5.484521 5.197331 2.544292 3.039055 1.537075 2.554780 0.000000 1.702208 4.632876 4.331195 4.443311 3.768629 2.839154 2.520593 2.493744 1.382066 1.496653 0.000000 2.570222 2.364337 2.368318 4.348770 2.503465 3.874408 2.611727 4.279101 1.427065 3.761444 2.320050 0.000000 1.712410 2.812461 3.567492 2.971158 1.368982 4.794855 3.768685 4.852418 2.328090 3.920915 2.450099 1.378301 0.000000 3.958695 1.378099 1.239771 5.289550 3.060770 4.625309 3.154667 5.336536 2.550110 5.074097 3.703247 1.441809 2.471154 0.000000 3.010456 4.119819 5.619678 1.226611 1.408930 7.179905 6.249225 7.015153 4.784025 5.805301 4.537843 3.800909 2.486167 4.469607 0.000000 4.521472 4.536931 6.330557 2.408192 2.416728 8.531621 7.480853 8.467086 6.073122 7.304605 5.991105 4.909977 3.747229 5.224982 1.521301 0.000000 5.358277 5.408934 7.418486 3.039398 3.514670 9.401264 8.448471 9.365181 7.036778 8.110122 6.873890 5.927915 4.759316 6.252784 2.531480 1.506257 0.000000 5.900372 1.432056 2.694962 6.385618 4.066909 6.819797 5.372037 7.680117 4.893680 7.381900 5.977305 3.680735 4.222846 2.394312 5.282166 5.388054 6.185786 0.000000 6.025328 6.736531 8.663799 3.402150 4.583883 10.311261 9.470017 10.112289 8.010837 8.756941 7.652987 7.017373 5.748744 7.489948 3.349246 2.500081 1.387620 7.559637 0.000000 5.875380 5.186969 7.380842 3.990646 3.937733 9.512768 8.541362 9.673764 7.226396 8.486963 7.220556 6.078424 5.095813 6.220896 3.349358 2.500292 1.387530 5.801771 2.415976 0.000000 6.614321 2.398928 4.185076 6.540572 4.433134 8.076323 6.689427 8.887312 6.051301 8.416270 6.977792 4.753447 4.957197 3.683804 5.374283 5.108073 5.621173 1.513922 7.000969 5.008311 0.000000 7.064783 7.704868 9.739910 4.550731 5.744043 11.256802 10.483640 11.092333 9.045671 9.702220 8.662345 8.087750 6.853614 8.542609 4.578158 3.781860 2.403255 8.464720 1.394822 2.789715 7.750176 0.000000 6.937336 6.394431 8.618655 5.005970 5.242875 10.530251 9.652995 10.694069 8.358912 9.459257 8.282777 7.288029 6.315951 7.454954 4.578235 3.781994 2.403194 6.940020 2.789699 1.394822 6.011222 2.415976 0.000000 7.471488 7.557763 9.719925 5.239515 6.019368 11.357760 10.566806 11.361928 9.201857 10.026509 8.947365 8.206621 7.098913 8.527351 5.082495 4.281329 2.775072 8.195133 2.416022 2.415996 7.323009 1.394935 1.394874 0.000000 4.676238 5.939814 5.013404 7.316575 6.306095 1.097643 2.167210 2.159562 2.888946 2.778611 3.106877 4.150431 4.987969 4.907424 7.287523 8.632065 9.346536 6.950827 10.248257 9.340413 8.092569 11.084847 10.251357 11.086318 0.000000 5.579260 6.527664 5.008103 8.286038 7.110635 1.095898 2.164615 2.170450 3.441102 3.491422 3.884312 4.735677 5.765188 5.285678 8.190466 9.511639 10.421225 7.385156 11.361096 10.510735 8.714261 12.321367 11.541970 12.405183 1.763375 0.000000 4.660254 4.111078 2.744099 7.002772 5.314556 2.156911 1.095848 3.470378 2.145040 3.943794 3.327845 2.848777 4.131765 2.970440 6.587053 7.700751 8.588345 4.877754 9.701007 8.510416 6.190961 10.651331 9.579586 10.596288 2.404167 2.551909 0.000000 4.521161 4.705114 2.933011 6.951056 5.414295 2.162232 1.097020 2.901825 2.120151 3.600120 3.114556 3.008242 4.184570 3.340010 6.622500 7.798229 8.902362 5.527597 9.930023 9.084312 6.944451 11.028741 10.273872 11.185170 3.055443 2.408656 1.769274 0.000000 4.942641 7.550674 6.489953 7.646141 7.188848 2.170557 3.489319 1.095930 3.914182 2.164597 3.426190 5.327630 5.847537 6.385626 7.921295 9.400534 10.230004 8.700847 10.912804 10.530258 9.890918 11.837171 11.485453 12.105080 2.503123 2.479001 4.300731 3.853121 0.000000 4.380717 6.704941 5.421709 7.038881 6.359243 2.158960 2.774529 1.097624 3.137361 2.166776 2.876391 4.451340 5.042726 5.433810 7.180108 8.599180 9.630890 7.810490 10.373719 10.042545 9.089461 11.444728 11.145421 11.801967 3.061887 2.501679 3.806922 2.706801 1.762687 0.000000 3.154032 6.443219 6.135702 5.680129 5.562924 2.909982 3.607923 2.162931 3.149776 1.097069 2.122244 4.277525 4.350672 5.580861 6.078551 7.573093 8.194983 7.765946 8.795103 8.471089 8.694138 9.611723 9.316152 9.854161 2.718166 3.859957 4.320898 4.367646 2.406679 3.054545 0.000000 2.972403 6.753541 6.258597 5.424738 5.505881 3.475397 3.938678 2.163800 3.353714 1.095941 2.150105 4.414921 4.341798 5.776926 5.915596 7.427554 8.265115 8.094170 8.773576 8.801766 9.098874 9.751774 9.777142 10.217961 3.814951 4.306447 4.919973 4.305488 2.564442 2.406806 1.769802 0.000000 3.548722 2.145554 3.856795 3.225960 1.016637 6.559754 5.316318 6.798723 4.072504 5.940348 4.460945 2.711557 2.020794 2.748788 2.088957 2.488559 3.600055 3.220199 4.831753 3.823435 3.499539 5.963605 5.180478 6.108292 6.727360 7.446530 5.404716 5.594379 7.821165 6.918443 6.331837 6.332014 0.000000 4.998386 5.315840 6.916058 2.715749 3.110064 9.123894 8.076119 8.932900 6.663992 7.769528 6.509229 5.549377 4.370505 5.891111 2.122361 1.097879 2.146505 6.116953 2.635299 3.355771 5.888751 4.005740 4.512462 4.770288 9.319287 10.086466 8.390793 8.285230 9.866918 8.955337 8.125495 7.757273 3.219363 0.000000 4.939072 3.898740 5.783281 3.296407 2.449030 8.544206 7.354658 8.646961 6.048622 7.623879 6.214098 4.743414 3.806876 4.752938 2.177356 1.096863 2.136353 4.538835 3.329561 2.645163 4.167842 4.488858 4.007582 4.757943 8.674589 9.465082 7.460607 7.611642 9.635685 8.746769 7.948906 7.852482 2.061773 1.741445 0.000000 6.260477 2.071505 2.668246 6.713015 4.389016 7.147625 5.633645 7.943632 5.212722 7.725815 6.321618 4.011284 4.571896 2.674485 5.588881 5.629323 6.599080 1.095566 7.940626 6.379900 2.148363 8.943621 7.591963 8.790996 7.432405 7.643596 5.237726 5.576558 8.998399 7.923368 8.240586 8.360036 3.508884 6.193447 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0.25422 0.52052 0.24724 0.52082 0.24901 0.52038 0.24588 -1.1199 -2.5740 -0.6283 2.8766 -140.5959 -142.4304 -144.0103 12.6267 -3.6592 1.2688 1.7496 -0.0848 -1.6648 12.6267 -3.6592 1.2688 -57.1638 -77.6730 1.8858 -22.9571 73.7883 -39.1417 -32.3040 -13.4077 -12.7570 -1.1694 -10293.6771 -3196.3851 -671.8662 -211.1981 148.1768 -17.1029 1.1767 26.0869 -3.1782 -2356.7036 -1813.9277 -684.9837 52.7244 -35.1600 -28.2442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27319999999975 AuxInfo=1/0/N:21,18,24,22,23,6,8,19,20,7,10,16,17,9,11,15,12,13,14,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45SOO1O1NCCCC3CC3C3C3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9s10;s9;s1s5s12;s2s3s12;s4s5;s15;s16;s2;s17;s17;s18;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s5;s16;s16;s18;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619767 0.000000 5.103732 2.331017 0.000000 2.817995 4.971305 6.513218 0.000000 2.796026 2.640712 4.327850 2.331582 0.000000 4.641863 6.028272 4.459722 7.358934 6.249688 0.000000 4.138069 4.556712 2.947324 6.596972 5.123192 1.548502 0.000000 4.215800 6.658344 5.435365 7.024877 6.341640 1.546303 2.563943 0.000000 2.676889 3.794133 3.016828 5.078737 3.734391 2.537700 1.519982 2.895699 0.000000 2.900204 6.245373 5.556255 5.696053 5.369820 2.548296 3.066866 1.551800 2.582345 0.000000 1.823864 4.775864 4.370562 4.596344 3.920517 2.830283 2.526165 2.500267 1.381054 1.507582 0.000000 2.674655 2.414190 2.440793 4.310356 2.498215 3.934962 2.657475 4.339874 1.463290 3.831256 2.372839 0.000000 1.798789 2.835987 3.725113 2.898117 1.392325 4.889456 3.851476 4.953751 2.394343 4.027291 2.549509 1.412558 0.000000 4.102349 1.431324 1.257070 5.272379 3.070945 4.635083 3.139697 5.354396 2.566873 5.128831 3.751919 1.467068 2.554005 0.000000 3.196576 3.913554 5.721547 1.267920 1.394464 7.326639 6.339364 7.224031 4.873449 6.056646 4.745037 3.799115 2.488262 4.464851 0.000000 4.725165 4.331382 6.478642 2.464231 2.466256 8.688307 7.588176 8.687228 6.190031 7.567064 6.215735 4.951848 3.808507 5.265172 1.532253 0.000000 5.455304 4.654323 6.814089 3.375491 3.213122 9.155994 8.075230 9.328378 6.746563 8.202928 6.850137 5.493638 4.480983 5.665245 2.545256 1.531132 0.000000 6.108628 1.491895 2.717896 6.310294 4.014096 7.014317 5.498696 7.815904 5.034295 7.573922 6.147185 3.777400 4.327825 2.473312 5.161280 5.249391 5.388513 0.000000 5.466321 5.506991 7.449680 3.446680 3.821598 9.239001 8.339204 9.368397 6.991295 8.130679 6.911491 5.920685 4.845169 6.302901 3.051536 2.560131 1.419056 6.360322 0.000000 6.555318 4.705252 6.932668 4.706656 4.044066 9.832950 8.635186 10.179889 7.441537 9.183265 7.764771 6.086774 5.318549 5.918283 3.713813 2.562969 1.417026 5.044705 2.442640 0.000000 6.791920 2.429132 4.215450 6.340254 4.264365 8.380112 6.880722 9.074614 6.221597 8.661973 7.178531 4.835500 5.003764 3.756882 5.090125 4.726850 4.739236 1.526213 5.885373 4.096890 0.000000 6.559373 6.271334 8.124765 4.794801 4.977793 9.975082 9.110594 10.239064 7.867125 9.040258 7.858982 6.827714 5.908857 7.079607 4.397450 3.860167 2.457136 6.939781 1.411744 2.819938 6.406691 0.000000 7.495947 5.585932 7.658919 5.771285 5.155661 10.532958 9.387725 10.991638 8.275222 10.002576 8.624131 6.977695 6.308084 6.744968 4.884719 3.865712 2.460173 5.763132 2.824698 1.414287 4.820312 2.443619 0.000000 7.500391 6.311022 8.225547 5.811449 5.552665 10.600641 9.611142 11.020638 8.471606 9.938978 8.668705 7.314728 6.568324 7.285015 5.164957 4.376567 2.845524 6.678133 2.452132 2.449731 5.949519 1.415080 1.413123 0.000000 4.766250 6.277135 4.827773 7.427552 6.405483 1.108732 2.183715 2.174512 2.915646 2.760073 3.080576 4.219306 5.078281 4.944810 7.430706 8.782384 9.085619 7.270919 9.019541 9.765680 8.599340 9.633127 10.340399 10.278630 0.000000 5.710291 6.710610 4.867650 8.414811 7.204649 1.106268 2.180872 2.191322 3.476645 3.511043 3.892055 4.799987 5.867894 5.283354 8.334772 9.662844 10.134101 7.543505 10.265255 10.741358 8.979885 10.975492 11.427416 11.539056 1.779580 0.000000 4.768063 4.327821 2.467562 7.014844 5.324349 2.195813 1.103957 3.513012 2.161463 3.975290 3.327058 2.876363 4.188507 2.936189 6.613955 7.739365 8.048887 5.068693 8.315741 8.458622 6.507434 8.949785 9.088199 9.321352 2.449747 2.593330 0.000000 4.684146 4.664523 2.891551 7.034425 5.466034 2.194073 1.108571 2.957065 2.156084 3.676282 3.165949 3.040855 4.274334 3.272790 6.712318 7.903136 8.523977 5.473180 8.940537 9.028102 6.883980 9.786281 9.871736 10.228323 3.089187 2.437092 1.755907 0.000000 5.063381 7.735268 6.453082 7.870665 7.353419 2.195046 3.523797 1.106168 3.958263 2.185886 3.447995 5.408493 5.968191 6.422549 8.168484 9.656165 10.267981 8.882054 10.215155 11.157498 10.152791 11.046626 11.928581 11.878212 2.541690 2.500885 4.362409 3.909433 0.000000 4.467554 6.681270 5.441559 7.179950 6.444757 2.179743 2.783818 1.107784 3.129751 2.185216 2.867110 4.464563 5.099924 5.397365 7.340082 8.774485 9.563338 7.797453 9.742823 10.396993 9.051706 10.708884 11.312474 11.458985 3.089428 2.549910 3.836554 2.752449 1.783261 0.000000 3.266148 6.758492 6.122263 5.937579 5.781957 2.922092 3.651571 2.190297 3.210006 1.109965 2.159264 4.388030 4.493746 5.682864 6.378753 7.879533 8.351410 8.089334 8.095531 9.358697 9.148072 8.886683 10.055864 9.840719 2.699958 3.875820 4.369132 4.451199 2.438085 3.088364 0.000000 3.028125 6.845473 6.346190 5.648864 5.676302 3.501293 3.982445 2.194858 3.378275 1.107532 2.164930 4.471089 4.426157 5.828084 6.178411 7.705374 8.482035 8.221907 8.413445 9.556898 9.222789 9.419626 10.458424 10.398111 3.815560 4.354246 4.965418 4.406087 2.594486 2.447013 1.775140 0.000000 3.698256 1.813320 3.863718 3.257159 1.035078 6.548456 5.263417 6.838108 4.047626 6.036086 4.538138 2.627385 2.030404 2.657697 2.119873 2.614944 3.167212 3.056158 4.022541 3.636549 3.230269 5.039652 4.742592 5.349381 6.725377 7.421894 5.295363 5.522170 7.888474 6.907035 6.478139 6.441015 0.000000 5.196274 5.367668 7.475700 2.564354 3.331643 9.439231 8.413065 9.289448 6.966766 8.088342 6.829899 5.819854 4.577138 6.249784 2.122368 1.104376 2.175076 6.287480 2.919495 3.229151 5.703601 4.232229 4.454023 4.861319 9.551670 10.436310 8.653724 8.709490 10.221164 9.342413 8.395859 8.090749 3.630461 0.000000 5.192316 3.925137 6.164238 3.269170 2.644669 8.833068 7.604599 8.904446 6.297369 7.924355 6.509825 4.958527 4.012100 5.019853 2.180085 1.106008 2.172744 4.648565 3.464459 2.641337 3.981902 4.628299 4.052724 4.867882 9.027999 9.739260 7.721915 7.783107 9.927536 8.887290 8.354197 8.086768 2.445208 1.785200 0.000000 6.513939 2.116055 2.629688 6.917105 4.625906 7.017538 5.473377 7.812102 5.194148 7.741738 6.378326 4.077198 4.790120 2.709209 5.811086 5.967099 6.296275 1.104364 7.324680 5.991443 2.200455 7.983289 6.785581 7.745766 7.419141 7.428519 5.096940 5.228798 8.882056 7.657538 8.370464 8.355898 3.736275 6.946196 5.268178 0.000000 6.504970 2.114697 2.668765 6.903406 4.615298 6.923470 5.468441 7.902014 5.189940 7.739333 6.372936 4.075300 4.782249 2.722635 5.796264 5.934871 5.846451 1.104420 6.658045 5.433133 2.198321 7.052383 5.914865 6.716464 7.059349 7.395067 4.837320 5.553776 8.920123 7.996846 8.150659 8.501905 3.714762 7.014847 5.459271 1.788652 0.000000 4.895715 5.855442 7.653224 2.803356 3.775425 8.929302 8.162731 8.901736 6.750637 7.565326 6.460796 5.836320 4.630487 6.464357 2.821614 2.755650 2.178031 6.896608 1.096501 3.435698 6.584939 2.179460 3.921199 3.445756 8.702407 9.994720 8.260573 8.799698 9.691510 9.294882 7.485265 7.752824 4.246059 2.902737 3.818484 7.803970 7.228947 0.000000 6.884326 4.457980 6.750317 5.117474 4.179528 10.008010 8.707582 10.378952 7.572295 9.479986 8.013229 6.147178 5.489798 5.797741 3.999276 2.765497 2.179583 4.586033 3.438601 1.097696 3.423682 3.917567 2.178011 3.441921 10.046724 10.862594 8.529973 8.972224 11.403235 10.492819 9.770472 9.841977 3.588428 3.437259 2.382906 5.431536 5.107512 4.343840 0.000000 7.872385 3.397264 4.839069 7.426499 5.369344 9.173725 7.660857 9.957549 7.142725 9.637814 8.173053 5.807772 6.078039 4.607986 6.169667 5.702056 5.613683 2.162292 6.760065 4.774653 1.105109 7.147466 5.312761 6.511397 9.396497 9.691999 7.198900 7.605116 11.029471 9.916031 10.127211 10.230771 4.335058 6.638081 4.912419 2.548707 2.538579 7.535169 4.020391 0.000000 6.684075 2.699246 4.644104 6.002607 4.079991 8.652759 7.148893 9.184293 6.371858 8.712737 7.223560 4.958838 4.948170 4.047886 4.758186 4.293455 4.595831 2.182711 5.880133 4.069351 1.104630 6.582560 5.035322 6.227511 8.965403 9.283884 6.934826 7.064537 10.281885 9.062064 9.279897 9.153110 3.105142 5.160387 3.378588 2.545860 3.115583 6.515471 3.241362 1.787509 0.000000 6.654417 2.684749 4.660371 5.963393 4.045350 8.564086 7.133701 9.246699 6.353311 8.693319 7.201136 4.941093 4.920236 4.045356 4.716532 4.225923 3.932367 2.181585 4.999840 3.168699 1.104025 5.391925 3.761809 4.867351 8.655982 9.246799 6.736179 7.299742 10.300371 9.337967 9.063459 9.269004 3.056869 5.231596 3.650237 3.115960 2.550586 5.788582 2.645308 1.789152 1.797356 0.000000 6.876096 7.090819 8.789264 5.249766 5.684020 10.238600 9.514349 10.465498 8.286437 9.215995 8.158914 7.388316 6.460558 7.761983 5.074086 4.733163 3.446929 7.827350 2.174194 3.915718 7.400138 1.095789 3.437707 2.179936 9.799813 11.254695 9.363413 10.273851 11.193009 11.020487 8.935911 9.587927 5.864538 5.007906 5.594657 8.878409 7.866429 2.505448 5.013345 8.147167 7.616715 6.384492 0.000000 8.408243 5.986539 8.012583 6.774880 5.959370 11.189956 9.983612 11.746147 8.966795 10.841946 9.434839 7.634528 7.100747 7.213887 5.812226 4.739695 3.449853 5.890684 3.920649 2.177975 4.805618 3.438939 1.095972 2.179528 11.009333 12.029904 9.599635 10.419599 12.702559 12.046301 10.920940 11.343141 5.406210 5.336894 4.732589 6.883376 5.972644 5.017147 2.503479 5.072258 5.103183 3.772619 4.346469 0.000000 8.412695 7.151777 8.953149 6.834065 6.561066 11.299701 10.351587 11.791160 9.284195 10.734341 9.504234 8.173576 7.506144 8.091476 6.226641 5.472180 3.941148 7.410546 3.445078 3.443685 6.686164 2.182794 2.180747 1.095625 10.902502 12.214566 9.986055 11.011259 12.615045 12.287035 10.563449 11.241188 6.331883 5.935203 5.943270 8.494837 7.324401 4.351131 4.347540 7.135713 7.064574 5.584320 2.514193 2.513743 0.000000 0.3435894 0.1289452 0.1054033 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= 274 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 15245 LenP2D= 46450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.74D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1413.13493509545 -1412.97028850283 0.164646592619 -1413.44495180283 -0.474663299995 -1413.50928710895 -0.064335306118 -1413.69498674891 -0.185699639967 -1413.70640685028 -0.011420101366 -1413.70837124901 -0.001964398730 -1413.70867363715 -0.000302388139 -1413.70873394484 -0.000060307687 -1413.70903054288 -0.000296598043 -1413.70903021561 0.000000327273 -1413.70903103474 -0.000000819129 -1413.70903126771 -0.000000232970 -1413.70903133673 -0.000000069022 -1413.70903134171 -0.000000004987 -1413.70903134216 -0.000000000442 -1413.70903134222 -0.000000000064 -1413.70903134227 -0.000000000049 -1413.70903134 18 1.409386476032e+03 -7.634508464939e+03 2.651080108170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826050. IVT= 275000 IEndB= 275000 NGot= 4160749568 MDV= 3270244459 LenX= 3270244459 LenY= 3270159918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.40587813e-01 -1.01270354e+00 -2.47204173e-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 16 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 -0.030685982 0.060320265 0.006087063 -0.024096717 0.019412961 -0.003938764 0.022116842 -0.021508172 0.003871957 0.008800956 0.046615607 -0.004334023 -0.015864625 -0.003857302 0.006774791 -0.001480345 0.002335102 0.001043925 0.004115581 0.001043816 -0.002956522 0.002088495 -0.001106755 -0.000230956 0.010774573 0.006120348 0.001221325 0.001046648 -0.002104419 -0.000531874 0.045280482 -0.009539034 -0.011046203 -0.008438179 -0.009887775 -0.002468973 -0.013920586 -0.000380384 -0.000689878 0.014052348 0.008704311 0.002502387 -0.006852761 -0.056399375 0.004197310 -0.002657519 -0.007172760 0.009409595 0.019103274 -0.002323269 0.018712928 -0.003547857 -0.027526750 0.001619784 -0.009195893 0.012175260 0.004183209 -0.000092002 -0.009185497 -0.011303662 -0.004974956 0.008085842 -0.003051529 -0.007836798 0.009223456 0.001567479 -0.000553170 -0.007674957 -0.010301953 -0.010022194 0.002109852 -0.008465277 -0.001914571 0.000841311 -0.006861404 0.006310167 -0.002069905 -0.000293541 -0.000195848 -0.007317529 -0.000286227 0.002933231 -0.005507463 0.004399783 0.003957091 0.004970189 -0.002548024 0.001656809 -0.000667371 0.006531295 -0.001068917 0.005648830 -0.006710774 -0.001816212 0.006394613 0.003177504 -0.002698239 -0.006267574 -0.003337719 -0.001813926 0.004397827 0.004434822 0.003130996 -0.006062405 -0.000809751 0.006033038 -0.003149379 0.005175452 0.007294520 -0.002442432 -0.000868543 0.002780972 0.002523792 0.005115574 0.005265575 -0.004880882 0.000180548 0.000082581 -0.006153340 0.000674067 -0.005484441 0.000463417 0.005480425 -0.001169407 0.000016242 -0.006623969 -0.004371264 0.004836999 0.000989374 -0.000947583 -0.003945588 -0.005425585 -0.005124188 0.000890275 -0.004265445 0.060320265 0.011948967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1413.74534710792 -1413.74552990864 -0.000182800728 -1413.74552953339 0.000000375257 -1413.74560548244 -0.000075949049 -1413.74560369961 0.000001782823 -1413.74560634277 -0.000002643159 -1413.74560634165 0.000000001121 -1413.74560648155 -0.000000139903 -1413.74560648313 -0.000000001579 -1413.74560648364 -0.000000000509 -1413.74560648375 -0.000000000103 -1413.74560648372 0.000000000024 -1413.74560648 12 1.407625282424e+03 -7.629175977145e+03 2.649588493527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826050. IVT= 275000 IEndB= 275000 NGot= 4160749568 MDV= 3270244459 LenX= 3270244459 LenY= 3270159918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.117629 -18.810734 -18.757315 -18.751201 -14.051028 -10.031019 -10.015248 -9.983935 -9.964148 -9.928190 -9.925398 -9.922793 -9.922368 -9.914179 -9.913875 -9.913038 -9.912040 -9.911736 -9.908326 -9.907227 -9.905843 -9.894977 -9.890954 -9.890215 -7.718371 -5.740565 -5.735415 -5.729763 -1.003391 -0.965066 -0.927880 -0.877449 -0.803465 -0.785826 -0.740309 -0.719656 -0.719113 -0.696680 -0.680564 -0.667644 -0.656850 -0.641320 -0.596598 -0.585033 -0.559922 -0.553538 -0.540061 -0.537180 -0.524621 -0.514430 -0.485406 -0.469177 -0.453684 -0.442056 -0.438714 -0.430722 -0.419512 -0.407133 -0.403992 -0.398489 -0.395596 -0.385471 -0.383594 -0.380581 -0.377214 -0.376437 -0.364451 -0.362131 -0.357750 -0.351460 -0.350205 -0.343163 -0.341318 -0.328241 -0.323762 -0.319893 -0.314907 -0.309699 -0.305184 -0.302226 -0.284395 -0.281396 -0.274440 -0.265715 -0.258548 -0.232895 -0.230795 -0.228430 -0.221468 -0.212880 -0.181670 -0.083864 -0.046537 -0.044866 -0.030987 -0.010194 0.000686 0.037283 0.051114 0.064488 0.069411 0.078021 0.084578 0.088584 0.099373 0.106992 0.110784 0.115207 0.121653 0.125057 0.128718 0.131588 0.133053 0.140510 0.149027 0.150956 0.154305 0.156246 0.164736 0.165487 0.167940 0.171804 0.181348 0.181691 0.187886 0.189254 0.192799 0.197405 0.203820 0.207613 0.209956 0.220092 0.224285 0.225892 0.232340 0.244899 0.251946 0.255184 0.258306 0.264059 0.266140 0.274905 0.282416 0.285339 0.289508 0.292553 0.294260 0.298800 0.304464 0.310747 0.316164 0.322242 0.326229 0.330769 0.336116 0.339383 0.347959 0.351895 0.356864 0.361641 0.367409 0.368470 0.371028 0.381680 0.383812 0.391620 0.392171 0.395780 0.403494 0.405329 0.412726 0.417731 0.421723 0.432335 0.442215 0.453997 0.457083 0.458914 0.465159 0.471953 0.486804 0.491757 0.495465 0.502073 0.505941 0.510934 0.516270 0.519067 0.525705 0.540376 0.555601 0.568459 0.571919 0.589061 0.598696 0.609091 0.619944 0.627210 0.630339 0.658521 0.666602 0.667411 0.682956 0.710945 0.714337 0.720800 0.724323 0.736378 0.764978 0.781907 0.785613 0.811130 0.838440 0.849704 0.864246 0.883671 0.888361 0.906195 0.912501 0.920832 0.930883 0.942463 0.951836 0.966942 0.968695 0.979070 0.986796 0.998036 1.022009 1.026738 1.034414 1.050988 1.061236 1.064374 1.074655 1.091531 1.094626 1.111343 1.125321 1.130255 1.133836 1.140929 1.149096 1.168193 1.180656 1.200388 1.213247 1.229762 1.257505 1.265050 1.292924 1.301922 1.324866 1.338202 1.370946 1.421689 1.449742 1.478864 1.526614 1.683597 1.702445 1.748579 5.101708 5.152046 5.328214 7.526566 22.287333 22.344849 22.472258 22.488715 22.529254 22.539484 22.550702 22.586850 22.610717 22.615753 22.626242 22.627097 22.659852 22.666040 22.673989 22.689663 22.707453 22.771579 22.811722 31.505293 41.515008 41.544133 41.557251 191.803434 121.095803 29.116310 29.116895 29.117184 22.043215 15.955938 15.957035 15.954710 15.959901 15.956183 15.952569 15.953523 15.954719 15.955266 15.955571 15.953974 15.955973 15.956141 15.954597 15.956349 15.957400 15.958527 15.956991 15.958155 18.393287 17.454561 17.461515 17.471377 2.465781 2.435686 2.793894 2.156802 1.690612 1.488699 1.458969 1.539016 1.650052 1.664317 1.605093 1.658420 1.624316 1.678614 1.791220 1.577508 1.531123 1.432514 1.481599 1.552419 1.624457 1.637325 1.504237 1.071308 1.427801 1.133009 1.308945 1.282851 1.362728 1.716642 1.519702 1.404699 1.454764 1.232364 1.617219 1.217235 1.221208 1.295989 1.288051 1.416001 1.545108 1.698151 1.470564 1.196618 1.475437 1.217069 1.051370 1.792716 1.429212 1.897905 1.618060 1.524237 1.133035 1.409054 1.525498 1.816218 2.144827 1.159578 1.559929 2.218823 1.715066 2.230820 1.536489 2.067355 1.360382 1.534177 2.015731 1.864527 2.173124 2.118869 2.009232 1.708973 1.823659 1.181165 1.415598 1.397271 1.236998 1.164946 1.245393 1.614605 1.353587 1.281309 1.188720 1.250402 1.335578 1.216391 1.735865 1.218143 1.364760 1.425263 1.104573 1.162442 1.337588 1.701315 1.604745 1.216488 1.268634 1.606446 1.200100 1.686880 1.278997 1.257706 1.521699 1.477422 1.344547 1.141339 1.406113 1.136929 1.395311 1.551751 1.439480 1.558832 1.359829 1.310187 1.439277 1.596103 1.566219 1.417216 1.710081 1.388957 1.645914 1.436951 1.690161 2.101812 1.493689 2.184560 1.456829 1.818036 1.853402 2.183975 1.741258 1.693456 1.786575 2.229485 1.628625 1.539593 1.633719 1.615186 1.570260 1.978687 2.032227 1.942223 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0.72366 0.69888 0.87180 0.92599 0.92400 0.13255 0.21596 0.21316 1.17442 0.81414 0.75670 0.52276 0.80534 0.92885 0.86787 0.15038 0.09106 0.10231 1.17442 0.81415 0.75595 0.51913 0.81062 0.92894 0.86360 0.17919 0.09682 0.07887 1.17442 0.81417 0.75544 0.53600 0.81707 0.90556 0.87975 0.21077 -0.02070 0.17548 0.51319 0.28250 0.51465 0.27506 0.50978 0.24171 0.51059 0.26589 0.51494 0.27615 0.51315 0.27577 0.51045 0.26464 0.51150 0.26126 0.46688 0.13053 0.50541 0.23235 0.51053 0.26885 0.51266 0.25467 0.51287 0.25438 0.51300 0.22475 0.51639 0.25834 0.50695 0.27035 0.50900 0.27193 0.50926 0.24942 0.51564 0.25480 0.51614 0.25484 0.51567 0.25343 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 S 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 0.352375 -0.373871 -0.254955 -0.234901 -0.365896 -0.420862 -0.472752 -0.412121 0.467962 -0.448548 -0.440074 0.089358 -0.261153 0.216022 0.181463 -0.681310 0.486756 -0.204381 -0.386194 -0.428584 -0.694553 -0.213831 -0.221686 -0.247955 0.204311 0.210290 0.248501 0.223517 0.208906 0.211073 0.224911 0.227237 0.402582 0.262232 0.220613 0.232675 0.232749 0.262254 0.225266 0.222699 0.219073 0.241317 0.229563 0.229017 0.230904 0.00000 -4.82095120e-01 -1.06216748e+00 -3.60973191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2254 -2.6998 -0.9175 3.1036 -138.5175 -139.8950 -149.2155 16.5976 5.4948 -8.5607 4.0251 2.6477 -6.6728 16.5976 5.4948 -8.5607 -11.8390 -76.7157 -28.3309 -33.4659 24.9241 -35.8121 -36.0888 -22.5627 -22.0721 1.3579 -9562.6809 -3078.3877 -1069.4063 -485.3235 268.2441 -537.4541 -258.6889 74.6081 -256.3774 -2076.5874 -1691.8723 -753.5361 -117.8468 87.7836 -210.6220 0 -1413.7456065 5.637E-9 1.431E-5 2.9925835,1.968495,-4.9610785,12.3399329,4.0852534,-6.364656 C01 [X(C19H21N1O3S1)] -0.4820951 -1.0621675 -0.3609732 @ -0.000003413 0.000004161 -0.000012585 -0.000049579 -0.000002636 -0.000007974 -0.000013064 0.000008054 0.000005368 0.000008414 0.000024154 0.000009177 -0.000020526 0.000061520 0.000030343 -0.000003453 -0.000013852 -0.000003453 0.000002881 0.000008002 0.000017599 0.000000587 0.000016641 0.000006353 -0.000005257 -0.000000799 -0.000017253 0.000005464 0.000001687 0.000009447 -0.000008270 -0.000000010 0.000005621 -0.000014983 -0.000011561 0.000017305 0.000017768 -0.000023577 -0.000011261 0.000075430 0.000017956 -0.000002711 0.000001966 -0.000055506 -0.000013580 0.000024900 0.000016779 -0.000028156 -0.000012979 0.000000064 0.000000537 0.000017451 -0.000004450 0.000013485 -0.000001057 0.000004679 0.000000516 0.000016613 0.000001972 0.000027002 -0.000000006 -0.000002106 -0.000007741 0.000003514 0.000009536 0.000007395 -0.000012629 0.000004821 -0.000015890 0.000000911 -0.000018866 0.000003662 0.000000852 0.000004344 -0.000002562 -0.000001272 0.000001239 -0.000001443 -0.000002345 -0.000002958 -0.000009163 -0.000001189 -0.000000329 -0.000005347 -0.000000269 -0.000002724 -0.000000753 0.000001847 -0.000000391 0.000000156 0.000000462 -0.000000622 -0.000003270 -0.000003763 -0.000000622 -0.000002597 -0.000000410 -0.000032115 -0.000010722 -0.000006828 -0.000003970 0.000007406 -0.000003775 -0.000005273 0.000003333 -0.000003443 0.000000610 -0.000006303 -0.000008300 0.000006342 -0.000002322 0.000006163 -0.000004933 0.000001916 0.000001288 -0.000003542 -0.000007721 -0.000001001 -0.000001449 0.000004459 -0.000000879 0.000003012 0.000003053 -0.000005280 -0.000002319 0.000002632 -0.000001749 -0.000001910 -0.000004196 0.000000754 -0.000002534 0.000000271 -0.000001547 0.000003481 -0.000000033 322.27319999999975 AuxInfo=1/0/N:21,18,24,22,23,6,8,19,20,7,10,16,17,9,11,15,12,13,14,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45SOO1O1NCCCC3CC3C3C3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9s10;s9;s1s5s12;s2s3s12;s4s5;s15;s16;s2;s17;s17;s18;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s5;s16;s16;s18;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000040409 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.27319999999975 0 1 AuxInfo=1/0/N:21,18,24,22,23,6,8,19,20,7,10,16,17,9,11,15,12,13,14,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45SOO1O1NCCCC3CC3C3C3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9s10;s9;s1s5s12;s2s3s12;s4s5;s15;s16;s2;s17;s17;s18;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s5;s16;s16;s18;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2185.inp" -scrdir="/scratch/" chk=000040409-Freq.chk nprocshared=4 mem=3GB #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 000040409 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000046 0.075736 0.025783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.304906e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2158.2166148050 290 672 290 91 91 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 45 45 45 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 0 322.27319999999975 AuxInfo=1/0/N:21,18,24,22,23,6,8,19,20,7,10,16,17,9,11,15,12,13,14,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45SOO1O1NCCCC3CC3C3C3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9s10;s9;s1s5s12;s2s3s12;s4s5;s15;s16;s2;s17;s17;s18;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s5;s16;s16;s18;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619767 0.000000 5.103732 2.331018 0.000000 2.817995 4.971305 6.513217 0.000000 2.796026 2.640712 4.327850 2.331582 0.000000 4.641862 6.028272 4.459721 7.358934 6.249687 0.000000 4.138069 4.556712 2.947323 6.596972 5.123192 1.548501 0.000000 4.215800 6.658344 5.435365 7.024877 6.341641 1.546304 2.563944 0.000000 2.676889 3.794133 3.016828 5.078736 3.734392 2.537700 1.519982 2.895700 0.000000 2.900204 6.245374 5.556255 5.696053 5.369821 2.548296 3.066867 1.551800 2.582345 0.000000 1.823864 4.775863 4.370561 4.596344 3.920517 2.830283 2.526165 2.500268 1.381053 1.507583 0.000000 2.674655 2.414189 2.440792 4.310356 2.498216 3.934961 2.657475 4.339874 1.463290 3.831257 2.372838 0.000000 1.798789 2.835987 3.725113 2.898117 1.392326 4.889455 3.851476 4.953751 2.394343 4.027291 2.549508 1.412558 0.000000 4.102349 1.431323 1.257071 5.272378 3.070944 4.635083 3.139697 5.354397 2.566873 5.128832 3.751919 1.467068 2.554005 0.000000 3.196576 3.913553 5.721547 1.267921 1.394463 7.326638 6.339364 7.224031 4.873448 6.056647 4.745036 3.799115 2.488262 4.464851 0.000000 4.725165 4.331382 6.478642 2.464231 2.466256 8.688307 7.588176 8.687228 6.190031 7.567064 6.215734 4.951848 3.808507 5.265171 1.532253 0.000000 5.455304 4.654323 6.814090 3.375491 3.213122 9.155994 8.075230 9.328379 6.746563 8.202929 6.850137 5.493639 4.480984 5.665245 2.545257 1.531133 0.000000 6.108628 1.491895 2.717897 6.310294 4.014097 7.014317 5.498696 7.815905 5.034296 7.573923 6.147185 3.777400 4.327826 2.473312 5.161280 5.249391 5.388514 0.000000 5.466321 5.506991 7.449680 3.446680 3.821598 9.239001 8.339204 9.368398 6.991295 8.130680 6.911491 5.920686 4.845170 6.302900 3.051537 2.560132 1.419056 6.360322 0.000000 6.555317 4.705251 6.932668 4.706656 4.044066 9.832950 8.635186 10.179889 7.441537 9.183266 7.764770 6.086774 5.318549 5.918282 3.713813 2.562969 1.417026 5.044705 2.442640 0.000000 6.791919 2.429131 4.215450 6.340254 4.264365 8.380111 6.880721 9.074614 6.221597 8.661973 7.178530 4.835499 5.003764 3.756881 5.090125 4.726850 4.739236 1.526212 5.885373 4.096889 0.000000 6.559373 6.271334 8.124765 4.794801 4.977792 9.975081 9.110594 10.239065 7.867124 9.040258 7.858982 6.827714 5.908858 7.079606 4.397450 3.860167 2.457135 6.939781 1.411744 2.819938 6.406691 0.000000 7.495946 5.585931 7.658919 5.771285 5.155660 10.532957 9.387725 10.991639 8.275221 10.002576 8.624130 6.977694 6.308085 6.744968 4.884718 3.865712 2.460172 5.763133 2.824697 1.414287 4.820312 2.443619 0.000000 7.500391 6.311022 8.225548 5.811450 5.552665 10.600640 9.611142 11.020639 8.471606 9.938979 8.668705 7.314728 6.568325 7.285016 5.164957 4.376568 2.845524 6.678134 2.452132 2.449732 5.949520 1.415079 1.413124 0.000000 4.766249 6.277135 4.827773 7.427552 6.405483 1.108732 2.183715 2.174513 2.915645 2.760073 3.080576 4.219306 5.078281 4.944810 7.430706 8.782383 9.085619 7.270919 9.019541 9.765680 8.599339 9.633127 10.340399 10.278630 0.000000 5.710291 6.710610 4.867650 8.414810 7.204649 1.106269 2.180872 2.191322 3.476645 3.511043 3.892055 4.799987 5.867894 5.283355 8.334772 9.662844 10.134101 7.543505 10.265255 10.741358 8.979885 10.975491 11.427415 11.539056 1.779580 0.000000 4.768063 4.327821 2.467560 7.014844 5.324349 2.195813 1.103956 3.513013 2.161463 3.975290 3.327058 2.876362 4.188506 2.936189 6.613954 7.739365 8.048887 5.068692 8.315741 8.458621 6.507433 8.949784 9.088199 9.321353 2.449748 2.593330 0.000000 4.684145 4.664522 2.891550 7.034424 5.466033 2.194072 1.108570 2.957065 2.156084 3.676282 3.165948 3.040854 4.274334 3.272790 6.712317 7.903135 8.523977 5.473180 8.940536 9.028101 6.883980 9.786280 9.871736 10.228323 3.089187 2.437093 1.755906 0.000000 5.063381 7.735269 6.453081 7.870665 7.353419 2.195046 3.523797 1.106168 3.958264 2.185886 3.447995 5.408493 5.968191 6.422550 8.168484 9.656165 10.267981 8.882054 10.215155 11.157498 10.152791 11.046626 11.928581 11.878213 2.541690 2.500885 4.362410 3.909434 0.000000 4.467553 6.681270 5.441559 7.179949 6.444757 2.179744 2.783819 1.107784 3.129751 2.185215 2.867110 4.464563 5.099923 5.397365 7.340081 8.774484 9.563338 7.797453 9.742822 10.396992 9.051705 10.708883 11.312473 11.458985 3.089428 2.549910 3.836555 2.752450 1.783261 0.000000 3.266148 6.758493 6.122263 5.937578 5.781958 2.922093 3.651572 2.190298 3.210006 1.109966 2.159265 4.388030 4.493745 5.682865 6.378753 7.879533 8.351411 8.089334 8.095531 9.358697 9.148072 8.886684 10.055864 9.840719 2.699958 3.875820 4.369132 4.451199 2.438085 3.088363 0.000000 3.028125 6.845473 6.346190 5.648864 5.676302 3.501294 3.982445 2.194858 3.378276 1.107532 2.164931 4.471090 4.426157 5.828084 6.178411 7.705374 8.482035 8.221907 8.413445 9.556898 9.222789 9.419626 10.458424 10.398111 3.815560 4.354246 4.965419 4.406087 2.594486 2.447013 1.775140 0.000000 3.698256 1.813320 3.863718 3.257159 1.035078 6.548455 5.263417 6.838108 4.047626 6.036086 4.538138 2.627385 2.030404 2.657697 2.119872 2.614944 3.167212 3.056158 4.022542 3.636549 3.230269 5.039653 4.742592 5.349382 6.725377 7.421894 5.295362 5.522170 7.888473 6.907034 6.478139 6.441015 0.000000 5.196274 5.367667 7.475700 2.564354 3.331642 9.439230 8.413065 9.289448 6.966765 8.088343 6.829898 5.819854 4.577137 6.249783 2.122368 1.104375 2.175076 6.287480 2.919496 3.229150 5.703600 4.232229 4.454022 4.861319 9.551669 10.436310 8.653723 8.709489 10.221164 9.342412 8.395858 8.090749 3.630460 0.000000 5.192316 3.925136 6.164238 3.269171 2.644669 8.833068 7.604599 8.904447 6.297369 7.924355 6.509825 4.958527 4.012100 5.019853 2.180085 1.106009 2.172745 4.648565 3.464460 2.641338 3.981902 4.628299 4.052724 4.867883 9.027999 9.739260 7.721914 7.783106 9.927536 8.887289 8.354198 8.086768 2.445208 1.785200 0.000000 6.513938 2.116054 2.629689 6.917105 4.625906 7.017537 5.473377 7.812102 5.194148 7.741738 6.378325 4.077197 4.790120 2.709209 5.811085 5.967099 6.296276 1.104364 7.324680 5.991443 2.200455 7.983289 6.785581 7.745767 7.419140 7.428519 5.096939 5.228797 8.882056 7.657538 8.370464 8.355898 3.736275 6.946195 5.268178 0.000000 6.504970 2.114697 2.668765 6.903406 4.615297 6.923469 5.468441 7.902014 5.189940 7.739333 6.372936 4.075299 4.782250 2.722634 5.796264 5.934871 5.846452 1.104420 6.658045 5.433132 2.198320 7.052383 5.914865 6.716465 7.059349 7.395067 4.837319 5.553775 8.920123 7.996846 8.150659 8.501905 3.714762 7.014846 5.459270 1.788652 0.000000 4.895714 5.855442 7.653224 2.803356 3.775425 8.929302 8.162731 8.901736 6.750636 7.565326 6.460796 5.836320 4.630488 6.464357 2.821614 2.755650 2.178031 6.896609 1.096502 3.435698 6.584939 2.179461 3.921199 3.445756 8.702406 9.994719 8.260572 8.799697 9.691510 9.294882 7.485265 7.752824 4.246059 2.902738 3.818485 7.803970 7.228947 0.000000 6.884325 4.457979 6.750317 5.117474 4.179527 10.008009 8.707581 10.378952 7.572294 9.479986 8.013228 6.147178 5.489798 5.797740 3.999275 2.765496 2.179583 4.586033 3.438600 1.097696 3.423682 3.917566 2.178011 3.441921 10.046723 10.862593 8.529972 8.972223 11.403234 10.492818 9.770472 9.841977 3.588428 3.437258 2.382905 5.431536 5.107512 4.343840 0.000000 7.872385 3.397264 4.839070 7.426499 5.369344 9.173725 7.660857 9.957549 7.142725 9.637814 8.173053 5.807771 6.078040 4.607985 6.169667 5.702056 5.613683 2.162292 6.760064 4.774652 1.105109 7.147466 5.312761 6.511397 9.396497 9.692000 7.198900 7.605116 11.029471 9.916031 10.127211 10.230772 4.335058 6.638080 4.912419 2.548707 2.538579 7.535169 4.020391 0.000000 6.684075 2.699245 4.644104 6.002607 4.079991 8.652758 7.148893 9.184293 6.371858 8.712738 7.223560 4.958838 4.948171 4.047885 4.758186 4.293454 4.595832 2.182711 5.880133 4.069351 1.104630 6.582560 5.035322 6.227511 8.965402 9.283884 6.934825 7.064537 10.281884 9.062064 9.279897 9.153110 3.105142 5.160387 3.378588 2.545859 3.115583 6.515471 3.241362 1.787510 0.000000 6.654417 2.684749 4.660371 5.963393 4.045350 8.564086 7.133701 9.246699 6.353310 8.693320 7.201135 4.941092 4.920236 4.045356 4.716531 4.225923 3.932367 2.181585 4.999840 3.168698 1.104025 5.391924 3.761809 4.867351 8.655982 9.246798 6.736178 7.299741 10.300370 9.337967 9.063459 9.269004 3.056869 5.231595 3.650237 3.115961 2.550586 5.788582 2.645308 1.789152 1.797356 0.000000 6.876095 7.090819 8.789264 5.249766 5.684019 10.238599 9.514348 10.465498 8.286437 9.215995 8.158913 7.388316 6.460558 7.761982 5.074086 4.733163 3.446929 7.827350 2.174193 3.915718 7.400138 1.095790 3.437707 2.179936 9.799812 11.254694 9.363413 10.273850 11.193008 11.020486 8.935910 9.587927 5.864538 5.007906 5.594658 8.878409 7.866429 2.505448 5.013345 8.147166 7.616715 6.384491 0.000000 8.408243 5.986538 8.012583 6.774880 5.959369 11.189955 9.983612 11.746147 8.966795 10.841946 9.434838 7.634528 7.100747 7.213886 5.812226 4.739695 3.449853 5.890684 3.920648 2.177975 4.805618 3.438938 1.095972 2.179528 11.009332 12.029903 9.599635 10.419598 12.702559 12.046300 10.920940 11.343141 5.406210 5.336893 4.732589 6.883376 5.972645 5.017147 2.503479 5.072257 5.103183 3.772619 4.346469 0.000000 8.412695 7.151776 8.953150 6.834065 6.561065 11.299700 10.351587 11.791161 9.284194 10.734341 9.504234 8.173576 7.506144 8.091476 6.226641 5.472180 3.941148 7.410546 3.445078 3.443686 6.686164 2.182794 2.180747 1.095625 10.902502 12.214566 9.986055 11.011258 12.615045 12.287035 10.563449 11.241189 6.331883 5.935203 5.943271 8.494837 7.324401 4.351131 4.347540 7.135713 7.064574 5.584320 2.514193 2.513743 0.000000 C19H21NO3S 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 0 322.27319999999975 AuxInfo=1/0/N:21,18,24,22,23,6,8,19,20,7,10,16,17,9,11,15,12,13,14,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45SOO1O1NCCCC3CC3C3C3C3C3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9s10;s9;s1s5s12;s2s3s12;s4s5;s15;s16;s2;s17;s17;s18;s19;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s5;s16;s16;s18;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3435894 0.1289452 0.1054033 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= 18145 NPrTT= 91517 LenC2= 15245 LenP2D= 46450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.74D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1413.20543926514 -1412.91109156478 0.294347700365 -1413.46470389206 -0.553612327278 -1413.51084480110 -0.046140909039 -1413.71707251513 -0.206227714031 -1413.74129414088 -0.024221625751 -1413.74475122568 -0.003457084799 -1413.74537249430 -0.000621268622 -1413.74550976619 -0.000137271891 -1413.74551971205 -0.000009945858 -1413.74561118690 -0.000091474849 -1413.74561667185 -0.000005484951 -1413.74561498499 0.000001686862 -1413.74561704439 -0.000002059408 -1413.74561713232 -0.000000087926 -1413.74561713594 -0.000000003622 -1413.74561713641 -0.000000000472 -1413.74561713647 -0.000000000057 -1413.74561713645 0.000000000021 -1413.74561714 19 1.407625298076e+03 -7.629175926336e+03 2.649588396318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274900 IEndB= 274900 NGot= 402653184 MDV= 402479315 LenX= 402479315 LenY= 402394774 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 6.29D+02 1.55D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.48D+02 2.76D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.12D+00 7.57D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 7.83D-04 2.58D-03. 91 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 7.82D-08 1.91D-05. 12 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 9.29D-12 2.93D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.90D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 646 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.810 -13.010 257.807 4.779 4.034 170.449 493.475 1.891 573.029 23.923 31.114 319.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7426.700S Sun May 7 06:24:25 2017 -88.11764 -18.81072 -18.75731 -18.75120 -14.05103 -10.03101 -10.01525 -9.98394 -9.96415 -9.92818 -9.92540 -9.92279 -9.92237 -9.91418 -9.91387 -9.91304 -9.91203 -9.91173 -9.90832 -9.90723 -9.90585 -9.89498 -9.89096 -9.89022 -7.71838 -5.74058 -5.73543 -5.72977 -1.00339 -0.96507 -0.92788 -0.87745 -0.80347 -0.78582 -0.74031 -0.71966 -0.71912 -0.69668 -0.68056 -0.66765 -0.65685 -0.64132 -0.59660 -0.58503 -0.55992 -0.55354 -0.54006 -0.53718 -0.52462 -0.51443 -0.48540 -0.46916 -0.45369 -0.44206 -0.43871 -0.43073 -0.41951 -0.40713 -0.40399 -0.39849 -0.39560 -0.38547 -0.38360 -0.38058 -0.37722 -0.37644 -0.36446 -0.36213 -0.35775 -0.35146 -0.35021 -0.34316 -0.34132 -0.32824 -0.32376 -0.31989 -0.31491 -0.30970 -0.30518 -0.30223 -0.28440 -0.28140 -0.27444 -0.26572 -0.25855 -0.23289 -0.23079 -0.22843 -0.22147 -0.21288 -0.18167 -0.08386 -0.04653 -0.04486 -0.03098 -0.01019 0.00068 0.03729 0.05111 0.06449 0.06941 0.07803 0.08459 0.08859 0.09937 0.10700 0.11078 0.11521 0.12165 0.12505 0.12873 0.13159 0.13306 0.14051 0.14902 0.15095 0.15430 0.15625 0.16474 0.16548 0.16794 0.17181 0.18134 0.18169 0.18789 0.18925 0.19280 0.19741 0.20382 0.20762 0.20996 0.22010 0.22429 0.22592 0.23234 0.24494 0.25195 0.25521 0.25832 0.26407 0.26616 0.27494 0.28244 0.28535 0.28952 0.29256 0.29427 0.29881 0.30449 0.31074 0.31615 0.32224 0.32623 0.33078 0.33612 0.33939 0.34797 0.35190 0.35687 0.36165 0.36739 0.36848 0.37104 0.38169 0.38383 0.39160 0.39215 0.39578 0.40347 0.40534 0.41272 0.41772 0.42173 0.43235 0.44222 0.45401 0.45707 0.45892 0.46516 0.47194 0.48680 0.49177 0.49547 0.50207 0.50596 0.51093 0.51626 0.51907 0.52571 0.54037 0.55559 0.56845 0.57193 0.58903 0.59866 0.60909 0.61994 0.62719 0.63033 0.65849 0.66657 0.66742 0.68296 0.71094 0.71431 0.72079 0.72433 0.73638 0.76496 0.78191 0.78563 0.81116 0.83843 0.84973 0.86424 0.88367 0.88836 0.90620 0.91251 0.92083 0.93090 0.94246 0.95185 0.96694 0.96869 0.97908 0.98678 0.99804 1.02201 1.02672 1.03440 1.05100 1.06124 1.06436 1.07466 1.09153 1.09462 1.11134 1.12534 1.13025 1.13384 1.14094 1.14909 1.16817 1.18066 1.20038 1.21326 1.22979 1.25753 1.26505 1.29291 1.30191 1.32487 1.33821 1.37094 1.42168 1.44975 1.47887 1.52665 1.68360 1.70246 1.74856 5.10169 5.15202 5.32822 7.52656 22.28734 22.34485 22.47226 22.48871 22.52925 22.53949 22.55071 22.58685 22.61071 22.61575 22.62625 22.62710 22.65986 22.66604 22.67400 22.68966 22.70745 22.77159 22.81172 31.50529 41.51502 41.54414 41.55726 191.80342 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 S 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 0.352262 -0.373893 -0.254994 -0.234892 -0.365934 -0.420910 -0.472835 -0.411942 0.467980 -0.448777 -0.439828 0.089327 -0.261225 0.216162 0.181555 -0.681438 0.486740 -0.204360 -0.386049 -0.428532 -0.694669 -0.213833 -0.221709 -0.247946 0.204328 0.210293 0.248540 0.223521 0.208883 0.211036 0.224950 0.227267 0.402577 0.262247 0.220625 0.232660 0.232744 0.262238 0.225191 0.222723 0.219101 0.241345 0.229556 0.229016 0.230901 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 S O O O N C C C C C C C C C C C C C C C C C C C 0.352262 -0.373893 -0.254994 -0.234892 0.036643 -0.006290 -0.000775 0.007977 0.467980 0.003439 -0.439828 0.089327 -0.261225 0.216162 0.181555 -0.198565 0.486740 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