Gaussian 09 GINC-KIMIK2123 CBGUSER 000045764 EM64L-G09RevD.01 14-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 236.27179999999987 2 1 AuxInfo=1/0/N:15,16,9,10,11,12,7,8,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.4,14.4/rA:46SSN4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10794.inp" -scrdir="/scratch/" chk=000045764.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 000045764 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 32 32 14 14 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 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 2 13 14 5 7 9 10 6 8 11 12 13 17 18 14 19 20 15 21 22 16 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 2.0548 1.8184 1.809 1.5218 1.5219 1.522 1.5219 1.4832 1.5352 1.5352 1.5351 1.5199 1.0972 1.0946 1.52 1.0971 1.0944 1.5131 1.0955 1.0919 1.5131 1.0958 1.0957 1.0949 1.0941 1.0938 1.0942 1.0926 1.095 1.0941 1.0946 1.0933 1.0939 1.0949 1.0927 1.0911 1.0928 1.0932 1.0922 1.097 1.0927 1.0929 1.097 1.0926 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 2 1 5 5 5 7 7 9 6 6 6 8 8 11 3 3 3 13 13 17 4 4 4 14 14 19 3 3 3 15 15 21 4 4 4 16 16 23 3 3 3 25 25 26 3 3 3 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 1 1 1 5 5 37 2 2 2 6 6 39 7 7 7 41 41 42 8 8 8 44 44 45 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 9 10 9 10 10 8 11 12 11 12 12 13 17 18 17 18 18 14 19 20 19 20 20 15 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 5 37 38 37 38 38 6 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 101.4762 101.7613 109.4853 109.4723 109.4612 109.4684 109.4717 109.4684 110.8405 110.8358 110.8239 108.0682 108.0786 108.0794 110.3644 107.332 106.1525 111.0043 113.1612 108.5506 110.3667 108.0253 109.3441 111.2243 108.8787 108.9706 109.2274 108.3437 109.7617 111.5774 108.2977 109.6205 109.2272 108.1417 107.6862 111.0137 111.5061 109.1501 108.4482 109.4936 109.9806 108.2469 110.8739 109.759 108.7102 110.3569 108.0073 111.2543 109.9198 108.5362 109.0797 108.6524 109.67 108.7093 109.4181 111.2737 108.3997 108.0513 110.1419 110.0965 111.5107 108.5807 112.1711 105.9704 105.0007 113.7449 111.8203 107.5602 112.1698 106.9947 105.6664 111.3867 111.3803 108.9721 108.3143 113.8789 113.3898 105.7957 105.528 109.3092 108.1741 113.4517 114.0338 105.4626 105.6987 109.3607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 2 2 2 1 1 1 7 7 7 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 9 9 9 8 8 8 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 13 13 13 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 5 37 38 6 39 40 13 17 18 13 17 18 13 17 18 15 21 22 15 21 22 15 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 19 20 14 19 20 14 19 20 16 23 24 16 23 24 16 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -90.0019 -60.0007 64.6723 178.3492 -179.9994 -57.568 58.4583 -63.3187 175.5929 59.6575 56.6871 -64.4013 179.6633 176.6782 55.5898 -60.3456 -179.9959 -58.2619 61.4094 59.9959 -178.2701 -58.5988 -59.9992 61.7348 -178.5939 43.4576 161.3774 -77.9391 163.4738 -78.6064 42.0771 -76.529 41.3907 162.0743 68.3572 -169.3738 -50.874 -51.6543 70.6147 -170.8854 -171.6494 -49.3804 69.1195 176.6814 54.8855 -63.575 -63.3214 174.8827 56.4222 56.6789 -65.117 176.4225 61.632 -177.4429 -59.6153 -60.004 60.9211 178.7486 -176.74 -55.8148 62.0127 77.438 -164.2037 -42.3785 -160.923 -42.5648 79.2604 -44.1876 74.1706 -164.0041 50.6214 169.9144 -71.6284 -71.0169 48.276 166.7333 172.2544 -68.4527 50.0046 -179.5575 60.1876 -61.8975 -60.6822 179.0629 56.9778 61.6559 -58.5991 179.3158 -179.5553 60.5414 -61.3475 -59.6701 -179.5734 58.5377 60.4206 -59.4827 178.6283 -177.8039 -60.4102 65.4264 62.4367 179.8305 -54.333 -58.3001 59.0937 -175.0698 177.6313 -65.7348 60.3596 58.4726 175.1064 -58.7992 -63.4704 53.1634 179.2579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 256 276 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 46 46 46 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= 13530 NPrTT= 63970 LenC2= 11604 LenP2D= 34799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.33D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00224 0.00230 0.00246 0.00274 0.00288 0.00324 0.00427 0.00458 0.00510 0.00584 0.00601 0.00640 0.00717 0.03146 0.03443 0.03499 0.03582 0.03795 0.04606 0.04704 0.04730 0.04782 0.04858 0.04861 0.04964 0.05038 0.05121 0.05124 0.05205 0.05234 0.05395 0.05477 0.05645 0.05687 0.05713 0.05772 0.05782 0.05789 0.05795 0.05813 0.05963 0.06001 0.06003 0.06042 0.08736 0.08834 0.08902 0.08995 0.11167 0.11377 0.12393 0.12471 0.12519 0.12610 0.13384 0.13509 0.14408 0.14714 0.14837 0.15042 0.15212 0.15864 0.15930 0.15933 0.15993 0.15999 0.16000 0.16000 0.16001 0.16007 0.16010 0.16017 0.16025 0.16054 0.16090 0.16113 0.16161 0.16342 0.16640 0.21214 0.22644 0.22908 0.23661 0.24384 0.24622 0.25451 0.26395 0.26837 0.28710 0.29103 0.29323 0.29971 0.30082 0.30287 0.30613 0.30966 0.31104 0.31857 0.32673 0.33222 0.33985 0.34007 0.34020 0.34042 0.34141 0.34160 0.34195 0.34238 0.34254 0.34265 0.34293 0.34299 0.34332 0.34339 0.34351 0.34360 0.34384 0.34413 0.34436 0.34454 0.34497 0.34502 0.34514 0.34543 0.34584 0.34609 0.34640 0.34743 0.34812 0.35499 0.39156 RFO step: Lambda=-7.48755548D-08. 1 2 3 0.00229913 0.00000255 0.00000000 0.00000151 0.00000004 0.00000004 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 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 A86 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 4.31453 3.59950 3.59828 2.94282 2.94347 2.88724 2.89446 2.93289 2.96076 2.88519 2.89087 2.90567 2.08605 2.08718 2.90675 2.08596 2.08262 2.89549 2.08744 2.08455 2.89286 2.08644 2.08655 2.08065 2.07684 2.07814 2.08030 2.07556 2.08052 2.07861 2.08035 2.07693 2.08040 2.08012 2.07792 2.07798 2.08593 2.07913 2.08536 2.08714 2.08388 2.08243 2.08744 2.08318 2.08333 1.75953 1.76500 1.91185 1.92601 1.86505 1.93454 1.92535 1.89981 1.89916 1.93761 1.92979 1.92128 1.86887 1.90592 2.02730 1.85132 1.85063 1.91572 1.92252 1.89064 2.01964 1.85265 1.85569 1.92161 1.91621 1.89306 2.01092 1.84273 1.84798 1.93637 1.92487 1.89511 2.02188 1.83404 1.84129 1.93114 1.93909 1.88856 1.90178 1.90684 1.91635 1.90755 1.92328 1.90791 1.90718 1.91068 1.90100 1.91702 1.91858 1.90926 1.90937 1.90015 1.91373 1.90668 1.91863 1.91514 1.90728 1.89900 1.92030 1.91136 1.92252 1.90318 1.89024 1.88058 1.80300 1.98825 1.97529 1.91461 1.89174 1.88540 1.79998 1.98419 1.97689 1.91417 1.87609 1.97555 1.97745 1.85987 1.86004 1.90714 1.86956 1.98256 1.97657 1.85744 1.85771 1.91125 -1.89375 -1.40191 0.75635 2.78205 -1.41291 0.74429 2.77009 -1.05409 3.09555 1.08772 1.08040 -1.05315 -3.06098 -3.13984 1.00979 -0.99803 -3.03605 -0.89300 1.11486 1.11775 -3.02238 -1.01453 -0.98776 1.15530 -3.12003 0.90805 2.99108 -1.19989 3.02915 -1.17102 0.92121 -1.13346 0.94957 3.04179 1.10937 -3.07369 -0.98678 -0.96765 1.13248 -3.06380 -3.09382 -0.99370 1.09321 3.07810 0.94092 -1.07257 -1.08805 3.05795 1.04446 1.03017 -1.10701 -3.12050 1.08356 -3.06278 -1.06894 -1.04343 1.09341 3.08725 -3.11334 -0.97649 1.01734 1.19910 -3.00160 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0.00015 0.00046 0.00044 0.00043 0.00038 0.00036 0.00035 0.00040 0.00038 0.00037 0.00029 0.00028 0.00027 0.00034 0.00033 0.00032 0.00031 0.00030 0.00029 0.00008 0.00009 0.00010 0.00010 0.00011 0.00012 0.00013 0.00014 0.00014 -0.00027 -0.00025 -0.00029 -0.00029 -0.00027 -0.00031 -0.00031 -0.00029 -0.00033 0.00040 0.00035 0.00038 0.00029 0.00024 0.00027 0.00029 0.00024 0.00027 0.00006 0.00007 0.00005 0.00010 0.00010 0.00008 0.00007 0.00008 0.00005 -0.00008 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00009 0.00007 0.00009 0.00002 0.00003 0.00000 0.00002 -0.00007 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00010 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00006 -0.00010 0.00004 0.00000 0.00002 0.00002 -0.00010 0.00003 0.00011 -0.00015 -0.00003 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0.00083 0.00077 0.00077 0.00076 0.00069 0.00077 0.00075 0.00069 0.00130 0.00113 0.00109 0.00144 0.00127 0.00122 0.00134 0.00117 0.00113 0.00000 0.00013 0.00005 0.00002 0.00015 0.00006 0.00007 0.00020 0.00011 0.00086 0.00085 0.00085 0.00073 0.00072 0.00073 0.00072 0.00071 0.00071 -0.00051 -0.00046 -0.00042 -0.00045 -0.00040 -0.00036 -0.00043 -0.00038 -0.00034 -0.00098 -0.00111 -0.00109 -0.00080 -0.00093 -0.00091 -0.00084 -0.00097 -0.00095 0.00063 0.00061 0.00055 0.00082 0.00080 0.00074 0.00085 0.00084 0.00078 0.00042 0.00038 0.00032 0.00050 0.00046 0.00041 0.00068 0.00064 0.00059 -0.00007 0.00005 0.00003 0.00004 0.00003 0.00000 0.00001 -0.00008 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00009 0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00003 -0.00011 0.00006 0.00001 0.00002 0.00001 -0.00015 0.00004 0.00012 -0.00009 -0.00007 -0.00006 0.00000 0.00009 0.00002 0.00005 -0.00009 -0.00004 0.00008 -0.00002 -0.00012 0.00019 0.00000 -0.00012 0.00007 -0.00001 0.00000 -0.00008 0.00008 -0.00016 0.00018 -0.00002 0.00009 -0.00004 0.00013 -0.00017 0.00007 -0.00009 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00006 0.00004 0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00011 0.00009 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00010 -0.00011 -0.00001 0.00000 0.00003 -0.00002 0.00021 -0.00005 -0.00022 0.00016 0.00001 -0.00014 0.00003 0.00010 -0.00018 -0.00007 0.00014 -0.00001 -0.00005 0.00010 -0.00009 -0.00005 0.00014 -0.00004 0.00044 -0.00055 -0.00056 -0.00063 -0.00179 -0.00150 -0.00178 0.00030 0.00031 0.00035 0.00037 0.00037 0.00042 0.00044 0.00044 0.00049 0.00269 0.00243 0.00240 0.00262 0.00236 0.00234 0.00266 0.00240 0.00238 0.00084 0.00084 0.00082 0.00093 0.00093 0.00092 0.00078 0.00078 0.00076 0.00116 0.00113 0.00121 0.00115 0.00112 0.00120 0.00121 0.00118 0.00126 0.00086 0.00095 0.00088 0.00082 0.00091 0.00084 0.00083 0.00092 0.00084 0.00176 0.00157 0.00151 0.00182 0.00163 0.00157 0.00174 0.00155 0.00150 0.00029 0.00041 0.00032 0.00036 0.00048 0.00038 0.00038 0.00050 0.00040 0.00094 0.00094 0.00095 0.00083 0.00083 0.00084 0.00085 0.00085 0.00086 -0.00078 -0.00071 -0.00071 -0.00074 -0.00067 -0.00067 -0.00074 -0.00067 -0.00067 -0.00057 -0.00076 -0.00071 -0.00051 -0.00069 -0.00064 -0.00055 -0.00073 -0.00068 0.00069 0.00068 0.00060 0.00091 0.00090 0.00082 0.00092 0.00091 0.00083 0.00034 0.00030 0.00025 0.00046 0.00042 0.00037 0.00063 0.00060 0.00055 4.31445 3.59955 3.59831 2.94286 2.94350 2.88724 2.89448 2.93281 2.96076 2.88518 2.89088 2.90571 2.08604 2.08716 2.90667 2.08597 2.08260 2.89548 2.08744 2.08452 2.89288 2.08645 2.08656 2.08063 2.07683 2.07816 2.08030 2.07560 2.08052 2.07860 2.08034 2.07695 2.08039 2.08011 2.07791 2.07796 2.08596 2.07916 2.08540 2.08711 2.08388 2.08238 2.08743 2.08318 2.08332 1.75956 1.76489 1.91192 1.92602 1.86507 1.93455 1.92520 1.89986 1.89928 1.93753 1.92972 1.92122 1.86887 1.90601 2.02732 1.85137 1.85054 1.91567 1.92260 1.89062 2.01952 1.85284 1.85569 1.92150 1.91628 1.89305 2.01091 1.84265 1.84806 1.93621 1.92505 1.89509 2.02197 1.83400 1.84142 1.93097 1.93916 1.88848 1.90182 1.90684 1.91637 1.90754 1.92327 1.90789 1.90712 1.91072 1.90103 1.91700 1.91856 1.90930 1.90937 1.90015 1.91362 1.90678 1.91865 1.91511 1.90726 1.89900 1.92032 1.91137 1.92251 1.90319 1.89034 1.88047 1.80299 1.98825 1.97532 1.91459 1.89195 1.88535 1.79976 1.98435 1.97689 1.91404 1.87613 1.97565 1.97726 1.85980 1.86018 1.90713 1.86951 1.98266 1.97648 1.85739 1.85785 1.91121 -1.89331 -1.40247 0.75579 2.78142 -1.41470 0.74279 2.76830 -1.05378 3.09586 1.08807 1.08077 -1.05278 -3.06056 -3.13940 1.01024 -0.99754 -3.03337 -0.89057 1.11726 1.12037 -3.02002 -1.01219 -0.98510 1.15770 -3.11765 0.90889 2.99191 -1.19906 3.03008 -1.17008 0.92212 -1.13268 0.95035 3.04255 1.11053 -3.07257 -0.98558 -0.96649 1.13360 -3.06260 -3.09262 -0.99252 1.09447 3.07896 0.94187 -1.07169 -1.08723 3.05887 1.04530 1.03100 -1.10609 -3.11966 1.08532 -3.06121 -1.06743 -1.04161 1.09505 3.08882 -3.11160 -0.97494 1.01884 1.19939 -3.00119 -0.90591 -2.97973 -0.89712 1.19815 -0.93269 1.14992 -3.03799 0.96682 3.05305 -1.14610 -1.09978 0.98646 3.07050 3.10359 -1.09336 0.99067 -3.02088 1.17033 -1.03275 -0.92159 -3.01356 1.06654 1.15870 -0.93328 -3.13636 -3.05302 1.13337 -1.06696 -0.95278 -3.04958 1.03328 1.13020 -0.96660 3.11625 -3.10273 -1.05375 1.13008 1.08841 3.13739 -0.96197 -1.01207 1.03690 -3.06245 3.10665 -1.13079 1.06385 1.02216 3.06791 -1.02064 -1.07586 0.96988 -3.11867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.009816 0.002299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.048308e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 2 13 14 5 7 9 10 6 8 11 12 13 17 18 14 19 20 15 21 22 16 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 2.2831 1.9048 1.9041 1.5573 1.5576 1.5279 1.5317 1.552 1.5668 1.5268 1.5298 1.5376 1.1039 1.1045 1.5382 1.1038 1.1021 1.5322 1.1046 1.1031 1.5308 1.1041 1.1042 1.101 1.099 1.0997 1.1008 1.0983 1.101 1.1 1.1009 1.0991 1.1009 1.1008 1.0996 1.0996 1.1038 1.1002 1.1035 1.1045 1.1027 1.102 1.1046 1.1024 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A86 2 1 5 5 5 7 7 9 6 6 6 8 8 11 3 3 3 13 13 17 4 4 4 14 14 19 3 3 3 15 15 21 4 4 4 16 16 23 3 3 3 25 25 26 3 3 3 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 1 1 1 5 5 37 2 2 2 6 6 39 7 7 7 41 41 42 8 8 8 44 44 45 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 9 10 9 10 10 8 11 12 11 12 12 13 17 18 17 18 18 14 19 20 19 20 20 15 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 5 37 38 37 38 38 6 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 100.8135 101.1272 109.5411 110.3521 106.8595 110.8408 110.3145 108.8513 108.8139 111.017 110.5688 110.081 107.0785 109.2014 116.1558 106.073 106.0334 109.7625 110.1521 108.3257 115.7171 106.149 106.323 110.1004 109.7905 108.4645 115.2171 105.5807 105.8814 110.9459 110.287 108.5819 115.8454 105.0829 105.498 110.6459 111.1016 108.2068 108.9641 109.2541 109.7987 109.2947 110.1959 109.3151 109.2733 109.4739 108.9194 109.8371 109.9265 109.3926 109.3986 108.8703 109.6485 109.245 109.9292 109.7294 109.2792 108.8048 110.0252 109.5126 110.1523 109.0444 108.3029 107.7492 103.3041 113.9182 113.1757 109.6991 108.389 108.0256 103.1314 113.6857 113.2673 109.674 107.4923 113.1906 113.2994 106.5627 106.5722 109.2708 107.1182 113.5921 113.2493 106.4233 106.4388 109.5065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 2 2 2 1 1 1 7 7 7 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 9 9 9 8 8 8 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 13 13 13 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 14 5 37 38 6 39 40 13 17 18 13 17 18 13 17 18 15 21 22 15 21 22 15 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 19 20 14 19 20 14 19 20 16 23 24 16 23 24 16 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -108.5036 -80.3237 43.3357 159.3999 -80.9539 42.6445 158.7143 -60.3947 177.3619 62.3218 61.9025 -60.341 -175.3811 -179.8995 57.857 -57.1831 -173.9529 -51.1649 63.8768 64.0421 -173.1698 -58.1282 -56.5944 66.1936 -178.7647 52.0276 171.3761 -68.7484 173.5572 -67.0943 52.7813 -64.9422 54.4063 174.2818 63.5621 -176.1095 -56.5386 -55.4421 64.8862 -175.5428 -177.2631 -56.9347 62.6362 176.3621 53.9108 -61.4538 -62.3408 175.2079 59.8433 59.0245 -63.4268 -178.7914 62.0835 -175.4841 -61.2458 -59.7844 62.648 176.8864 -178.3814 -55.949 58.2894 68.7034 -171.979 -51.9231 -170.7463 -51.4287 68.6272 -53.4608 65.8569 -174.0872 55.3404 174.8732 -65.7211 -63.0602 56.4726 175.8783 177.7737 -62.6935 56.7122 -173.0386 67.0959 -59.1311 -52.7607 -172.6261 61.1468 66.4308 -53.4346 -179.6616 -174.8922 64.9806 -61.0918 -54.5611 -174.6884 59.2392 64.7869 -55.3404 178.5873 -177.8126 -60.4144 64.7146 62.3091 179.7073 -55.1636 -58.0401 59.3581 -175.5129 177.9785 -64.8069 60.9395 58.5394 175.754 -58.4996 -61.6787 55.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.27179999999987 AuxInfo=1/0/N:15,16,9,10,11,12,7,8,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.4,14.4/rA:46SSN4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.054822 0.000000 4.142478 4.677876 0.000000 5.452178 4.097650 7.490923 0.000000 2.775372 3.323612 1.521826 6.643760 0.000000 4.420341 2.767315 6.518722 1.483216 5.527596 0.000000 4.639725 4.851725 1.521876 6.815722 2.485388 6.060513 0.000000 6.832662 5.250090 8.571159 1.535178 7.794100 2.485331 7.810917 0.000000 4.586322 5.653158 1.522037 8.482308 2.485320 7.604183 2.485301 9.683056 0.000000 5.257746 5.500446 1.521922 8.437126 2.485057 7.357887 2.485258 9.360164 2.485339 0.000000 5.670307 4.630745 8.372354 1.535193 7.398988 2.485272 7.822204 2.485056 9.199402 9.439153 0.000000 5.575811 4.577089 7.022905 1.535104 6.436415 2.485021 6.115810 2.485148 7.909294 8.072760 2.485171 0.000000 1.818380 3.002600 2.497201 6.001305 1.519935 5.067695 2.966186 7.332640 2.896134 3.835957 6.526757 5.708958 0.000000 3.001716 1.809031 5.563354 2.465642 4.471555 1.519955 5.274930 3.836159 6.466741 6.590554 2.966117 2.895842 3.751085 0.000000 6.086684 6.359667 2.474291 8.034142 3.819471 7.400660 1.513065 8.936226 2.904798 2.904838 9.090637 7.172433 4.338089 6.698755 0.000000 7.223017 5.498161 9.350646 2.485202 8.402175 2.939430 8.776852 1.513117 10.504212 10.052071 2.895606 3.825352 8.006071 4.349171 9.998649 0.000000 2.992112 3.746817 2.124805 7.445228 1.097243 6.238170 3.421182 8.597697 2.721864 2.647090 8.108930 7.372792 2.170185 5.155508 4.592452 9.071288 0.000000 3.031727 2.837385 2.107371 6.076935 1.094627 4.871461 2.662201 7.092042 3.410037 2.667662 6.973559 5.994509 2.194810 4.049930 4.053033 7.643554 1.779430 0.000000 4.769815 2.980087 6.147026 2.100141 5.301904 1.097092 5.595666 2.652624 7.371761 6.830084 3.426332 2.738036 5.108560 2.172840 6.862975 3.238255 6.065856 4.504786 0.000000 4.732359 2.950084 7.180928 2.114958 6.051961 1.094414 6.887549 2.743594 8.283939 7.927561 2.684535 3.435350 5.662672 2.141141 8.273931 2.585383 6.619046 5.354850 1.783814 0.000000 4.729265 4.465002 2.136707 6.224844 2.684611 5.420012 1.095465 7.079396 3.429111 2.713422 7.370325 5.626371 3.317657 4.864753 2.169916 8.011027 3.659251 2.393613 4.810795 6.227025 0.000000 4.258974 4.661430 2.152210 6.314548 2.730728 5.710703 1.091887 7.425140 2.707500 3.437297 7.198375 5.494506 2.600961 4.802197 2.125782 8.462691 3.738503 3.041905 5.401039 6.605740 1.787610 0.000000 7.595316 6.165012 9.309272 2.145986 8.607291 3.416079 8.445580 1.095835 10.351589 10.166415 2.696585 2.653641 8.042773 4.605700 9.489372 2.163228 9.456567 7.966883 3.640587 3.734431 7.765674 7.976023 0.000000 6.991716 5.312080 8.206658 2.139954 7.555785 2.699437 7.369974 1.095706 9.409305 8.872911 3.429515 2.699250 7.276349 4.086615 8.409379 2.169260 8.396188 6.773809 2.399175 3.093933 6.546349 7.099488 1.785833 0.000000 4.414567 5.688380 2.137774 8.902209 2.572628 7.926741 3.411616 10.149182 1.094891 2.843858 9.515462 8.475011 2.999364 6.710518 3.960979 10.850018 2.363936 3.596051 7.774369 8.495768 4.233060 3.613681 10.867922 9.939758 0.000000 5.673998 6.649523 2.150600 9.351163 3.414736 8.503976 2.875914 10.491290 1.094108 2.575890 10.140462 8.697158 3.966147 7.439582 2.714987 11.364055 3.596561 4.217830 8.187556 9.215123 3.837261 3.271848 11.139453 10.143352 1.773705 0.000000 4.426061 5.647795 2.156540 8.132250 2.876410 7.404397 2.588508 9.401897 1.093781 3.420079 8.754178 7.440190 2.710053 6.194869 3.034211 10.304049 3.312088 3.815353 7.272109 8.154474 3.618030 2.357340 9.983669 9.202502 1.802376 1.789570 0.000000 5.438030 5.261876 2.140516 7.989687 2.774905 6.885455 2.636877 8.772556 3.426569 1.094168 9.104886 7.699834 4.176666 6.323646 3.155860 9.428907 3.081365 2.501124 6.235791 7.427382 2.403391 3.659459 9.610355 8.202158 3.835652 3.578054 4.237343 0.000000 6.192584 6.524571 2.160271 9.257628 3.435195 8.260950 2.817266 10.158191 2.645583 1.092552 10.290399 8.764209 4.638077 7.504938 2.634492 10.933685 3.603040 3.703785 7.698662 8.891409 3.208550 3.788493 10.913690 9.625372 3.138711 2.265363 3.575969 1.804877 0.000000 5.233011 5.609735 2.132028 8.940941 2.619599 7.758503 3.420498 9.901530 2.772077 1.094972 9.854587 8.716284 4.032711 6.924494 3.934690 10.467233 2.308552 2.900165 7.302714 8.211064 3.654212 4.254081 10.761134 9.472079 2.692764 2.934492 3.809080 1.792360 1.775742 0.000000 5.111359 4.458577 7.961072 2.156837 7.001190 2.868026 7.452203 3.415202 8.636296 9.146027 1.094091 2.578371 5.956720 2.767497 8.717690 3.961387 7.705290 6.730134 3.844620 3.234029 7.145590 6.724310 3.580060 4.243075 8.929697 9.596667 8.104031 8.934349 9.971805 9.548124 0.000000 6.716564 5.708010 9.288431 2.151687 8.391424 3.403755 8.630502 2.559735 10.099459 10.366942 1.094570 2.820801 7.497854 4.009951 9.821284 3.011307 9.141599 7.964819 4.213816 3.595572 8.171054 7.971710 2.318041 3.589476 10.468365 11.010587 9.603543 10.013157 11.178950 10.835292 1.778593 0.000000 5.662631 4.514515 8.686823 2.163803 7.572054 2.604161 8.298236 2.879443 9.546189 9.684542 1.093299 3.426416 6.765262 3.125740 9.646994 2.710043 8.166027 7.107672 3.619240 2.344264 7.817403 7.747269 3.281371 3.838283 9.756451 10.527999 9.179446 9.332349 10.603359 9.995119 1.785411 1.806035 0.000000 5.636384 4.527501 6.449741 2.147879 6.013014 2.640140 5.432399 2.788594 7.446252 7.386084 3.429875 1.093941 5.500680 3.114239 6.411834 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2.897801 7.491116 3.639990 4.348979 6.112598 6.882240 1.099618 3.888981 4.348481 7.573823 3.116870 2.536123 5.690964 4.973791 2.935099 2.284619 8.310458 7.799296 4.123426 4.557005 3.226583 4.470557 5.111387 4.791806 5.559871 7.163003 5.843234 7.218043 7.828621 6.342676 0.000000 2.411279 4.169703 2.931835 6.969083 2.217795 5.814165 3.519444 7.994020 2.848294 4.306867 6.701412 7.899812 1.103827 4.966415 4.824550 7.725717 2.567462 3.121465 6.447152 5.350016 3.977342 2.979740 8.855000 8.388420 2.977446 3.894860 2.310555 4.805744 5.024831 4.430954 6.338241 7.725402 6.145468 8.281869 8.798344 7.528448 1.801633 0.000000 3.142528 2.476437 6.272811 2.969927 5.092809 2.221761 6.111878 4.395921 6.949473 7.419947 2.908854 3.560833 3.896430 1.100227 7.524156 4.861977 5.671802 4.973468 3.120409 2.537755 5.781566 5.487182 5.073820 4.811818 7.226310 7.924268 6.461516 7.277108 8.313800 7.715820 2.387288 3.961800 3.015464 4.088336 4.454090 3.109417 3.394439 4.425271 0.000000 4.170906 2.407949 6.970382 2.936334 5.787764 2.219196 6.691811 4.334968 7.938360 7.878317 3.565551 2.821623 4.955090 1.103528 8.060986 5.232408 6.400555 5.321501 2.562439 3.116820 6.078930 6.272745 4.978980 4.385401 8.254377 8.865085 7.623965 7.484394 8.798892 8.224954 3.135653 4.466071 4.075944 2.965143 3.862728 2.265198 4.407136 5.737653 1.801608 0.000000 6.894680 7.038607 3.528740 10.495252 4.684593 9.404095 2.141238 11.872908 4.089942 4.055899 10.360890 10.738125 5.102107 7.976359 1.104469 12.143424 5.587262 4.760958 9.842230 9.496801 2.503479 2.464525 12.626023 12.075244 5.153613 3.840451 4.151054 4.129880 3.777869 5.119965 9.574287 11.334178 10.268027 10.977064 11.663310 9.941123 4.643199 5.393283 7.568961 8.020534 0.000000 6.771641 7.451930 2.918936 10.969958 4.365407 9.809193 2.212349 12.247408 2.865789 3.448935 10.762175 11.440258 4.889991 8.510863 1.102741 12.298570 5.029305 4.790397 10.288045 9.702444 3.123960 2.558607 13.057139 12.504563 3.900098 2.295695 3.036207 3.980703 2.954450 4.339588 10.073798 11.760828 10.489071 11.717226 12.378111 10.743405 4.762060 4.889261 8.043762 8.770895 1.769258 0.000000 6.951814 7.204793 2.952578 11.070924 4.322414 9.811348 2.213091 12.330626 3.622940 2.809610 11.100805 11.406816 5.233722 8.490157 1.101975 12.498059 4.991220 4.356550 10.113892 9.821608 2.545476 3.115772 13.185177 12.432185 4.508704 3.204130 4.145839 2.905116 2.262164 3.857482 10.435951 12.137112 10.931907 11.522341 12.405307 10.718260 5.106115 5.573210 8.237079 8.617039 1.768753 1.797914 0.000000 6.706985 6.585812 10.966061 3.539001 9.466028 4.085802 11.399505 2.135209 11.402391 11.834496 4.062359 4.624740 8.493215 5.591315 12.917573 1.104626 9.394763 9.410364 4.114525 3.720963 11.114981 10.916310 2.466710 2.494396 11.162943 12.498803 11.034466 11.745925 12.880477 11.643049 5.139310 4.064012 3.838658 4.768212 4.671637 5.582450 8.631805 8.728285 5.947002 6.196654 13.204406 13.339083 13.509169 0.000000 4.973367 5.024493 9.232005 2.974121 7.723422 2.867593 9.731228 2.215731 9.676735 10.082430 3.570443 4.339385 6.797370 4.297322 11.255552 1.102371 7.628607 7.694027 2.987631 2.203042 9.472817 9.293037 3.121807 2.553169 9.424712 10.774431 9.356132 10.020383 11.128643 9.878875 4.497861 4.043365 3.132561 4.482667 4.776983 5.100532 7.014350 7.058271 4.660031 5.086668 11.599995 11.670288 11.823848 1.767481 0.000000 5.837899 6.023271 10.043812 2.940085 8.627422 3.550453 10.397155 2.211605 10.350738 11.079991 2.827468 4.300114 7.463091 4.838400 11.879587 1.102448 8.648002 8.711059 4.049368 3.020068 10.225159 9.790363 2.558767 3.124058 10.181740 11.432728 9.853069 11.093834 12.072522 10.965260 3.883402 2.908921 2.302870 4.806319 4.401883 5.027681 7.535026 7.565135 4.884914 5.571843 12.128089 12.217072 12.573188 1.767722 1.800620 0.000000 0.9754627 0.1182348 0.1144403 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= 226 226 226 226 226 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 63970 LenC2= 10946 LenP2D= 32441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.98D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 217 217 217 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1378.98647752787 -1379.07254459850 -0.086067070630 -1379.31739279537 -0.244848196868 -1379.32207297549 -0.004680180119 -1379.32958464953 -0.007511674044 -1379.32973031924 -0.000145669709 -1379.32976522443 -0.000034905187 -1379.33005171698 -0.000286492553 -1379.33005235567 -0.000000638691 -1379.33005233429 0.000000021380 -1379.33005254400 -0.000000209711 -1379.33005255032 -0.000000006321 -1379.33005255051 -0.000000000184 -1379.33005255052 -0.000000000011 -1379.33005255 14 1.375295444940e+03 -6.169167520849e+03 1.933371179253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907503. IVT= 189034 IEndB= 189034 NGot= 4160749568 MDV= 3769497974 LenX= 3769497974 LenY= 3769441837 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10102800e-02 -1.89532042e+00 -5.04859826e-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 16 16 7 7 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 1 1 1 1 1 1 1 0.022476901 0.052744490 -0.038298511 -0.021762252 -0.009463824 0.073350489 0.003759352 0.001059286 -0.002576506 -0.013679554 -0.012492351 -0.028699055 0.003971136 0.000651996 -0.002101147 0.016958463 0.011486879 0.009480210 0.010677844 -0.010821588 -0.001959660 -0.001696358 0.007196601 0.006388452 0.007406530 0.002363759 0.002401292 0.000201366 0.007655599 0.002051429 0.004029665 -0.000219427 -0.003674761 -0.005996976 0.000427546 0.001921687 0.004503359 -0.011217824 -0.003133062 -0.006454032 -0.008400922 -0.020895596 -0.003457137 -0.019142873 -0.001249603 -0.011899644 -0.006067451 0.012158334 0.000966143 0.004464665 0.000833432 -0.006940604 0.000270559 0.002903793 0.001298258 -0.003087681 0.003957686 -0.003001628 0.000900429 0.003224723 -0.003178105 0.000508506 0.004325388 -0.003393997 0.005010318 -0.003200379 -0.000527060 -0.001932206 -0.004324508 0.003090253 -0.004017916 0.001977162 0.000980528 0.004301567 -0.000609854 0.001838468 -0.001392272 -0.001133516 -0.000009593 0.000260445 -0.003131494 -0.001058776 -0.002213569 0.003716943 0.001116284 -0.002770105 0.000501803 0.001509653 0.003488163 0.002614575 0.001434414 0.001748855 -0.002843950 -0.003706394 -0.000343397 -0.000407665 -0.002586561 0.001991843 0.000796506 0.002910505 -0.003701960 0.001199584 -0.002106940 -0.002791924 -0.001450376 0.002595590 0.000634018 -0.001647026 0.000095732 -0.007803257 -0.001015150 0.002531676 0.004782254 -0.003791014 -0.002684623 0.002494106 -0.003942646 -0.000154169 -0.004499807 -0.005951525 -0.002045420 -0.004537839 -0.001978239 0.002936469 0.001579775 -0.003850483 0.002912744 -0.002065214 0.003769166 -0.003672562 -0.002597074 0.002607439 0.002715488 0.002590840 0.004641184 -0.002904438 0.002967979 -0.002955551 0.073350489 0.010475398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1379.37886882812 -1379.37888381699 -0.000014988876 -1379.37888322860 0.000000588390 -1379.37888394115 -0.000000712545 -1379.37888394322 -0.000000002071 -1379.37888394375 -0.000000000530 -1379.37888394379 -0.000000000044 -1379.37888394382 -0.000000000027 -1379.37888394 8 1.373956253004e+03 -6.033395880404e+03 1.867213677515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907503. IVT= 189034 IEndB= 189034 NGot= 4160749568 MDV= 3769497974 LenX= 3769497974 LenY= 3769441837 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.331556 -88.331390 -14.353512 -14.353420 -10.188178 -10.186310 -10.176977 -10.174279 -10.168217 -10.168152 -10.167505 -10.167270 -10.166991 -10.164484 -10.103755 -10.103630 -7.929955 -7.929792 -5.954413 -5.954277 -5.949427 -5.949229 -5.937781 -5.937621 -1.150594 -1.150581 -0.979493 -0.961308 -0.928052 -0.925298 -0.904842 -0.903902 -0.901626 -0.873934 -0.841862 -0.826087 -0.803120 -0.776176 -0.766660 -0.757110 -0.703762 -0.701771 -0.692103 -0.689647 -0.684377 -0.680575 -0.658754 -0.652381 -0.632100 -0.629676 -0.607018 -0.603143 -0.597719 -0.593600 -0.588857 -0.586990 -0.585705 -0.584241 -0.582275 -0.579614 -0.576492 -0.568548 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-0.00103 0.00683 -0.13876 -0.00568 0.00070 0.00004 0.00190 -0.00370 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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 0.74118 1.22713 0.98033 1.00656 1.09929 0.91389 1.79409 1.78839 1.80828 0.21193 0.21347 0.20950 0.63713 0.54665 0.82390 0.52442 0.54426 0.82996 0.74118 1.22713 0.98033 1.00655 1.09952 0.91289 1.79816 1.78941 1.80318 0.21121 0.21319 0.21048 0.69041 0.56169 0.75567 0.63006 0.55400 0.71332 1.15951 0.83081 0.83159 0.78257 0.98361 0.99299 0.99450 0.18291 0.17214 0.17906 1.15951 0.83081 0.83154 0.78263 0.98987 0.99055 0.99054 0.19849 0.16331 0.17639 1.17443 0.81405 0.73891 0.61943 0.71932 0.97934 0.90153 -0.01357 0.20548 0.11108 1.17441 0.81407 0.73807 0.62098 0.76069 0.97639 0.86981 -0.01488 0.17586 0.12487 1.17441 0.81413 0.73927 0.63068 0.94543 0.83739 0.81996 0.10271 0.12331 0.10479 1.17443 0.81409 0.74045 0.63121 0.79254 0.91330 0.88963 0.10082 0.07657 0.15965 1.17428 0.81423 0.73768 0.71502 0.95692 0.76099 0.95757 0.18910 0.07017 0.18478 1.17430 0.81420 0.73848 0.71497 0.90606 0.95977 0.80542 0.15979 0.18811 0.09305 1.17428 0.81424 0.73767 0.71484 0.98373 0.91084 0.78146 0.21627 0.15273 0.07885 1.17429 0.81421 0.73804 0.71297 0.96453 0.73541 0.97252 0.19206 0.05005 0.19776 1.17431 0.81421 0.71108 0.82773 0.79767 0.95882 0.88930 0.12292 0.29173 0.16788 1.17431 0.81420 0.70991 0.83605 0.81567 0.95149 0.87856 0.11957 0.27379 0.18876 1.17417 0.81438 0.72092 0.72059 0.85603 0.94194 0.93736 0.10782 0.21277 0.20803 1.17417 0.81439 0.72176 0.71388 0.95007 0.84738 0.93827 0.23780 0.09469 0.20074 0.50731 0.20642 0.50868 0.21389 0.50776 0.20711 0.50969 0.21069 0.51162 0.22400 0.51367 0.22947 0.51030 0.22015 0.51078 0.22122 0.50632 0.22187 0.50613 0.21387 0.50865 0.22885 0.50679 0.22309 0.50670 0.20993 0.50613 0.22507 0.50841 0.23123 0.50565 0.21576 0.50780 0.21745 0.50640 0.21947 0.50537 0.21780 0.50849 0.23000 0.50687 0.18600 0.50498 0.18580 0.50624 0.19015 0.50535 0.18581 0.50102 0.22153 0.50749 0.24584 0.50808 0.23851 0.49996 0.21307 0.50920 0.24890 0.50831 0.24302 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 S S N N 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 H H H H H H H 0.099646 0.101615 -0.109685 -0.113633 -0.250014 -0.240269 -0.292053 -0.292685 -0.560754 -0.554152 -0.564910 -0.551851 -0.755646 -0.762305 -0.694019 -0.693159 0.286270 0.277427 0.285134 0.279619 0.264385 0.256864 0.269546 0.268003 0.271809 0.280005 0.262500 0.270118 0.283367 0.268794 0.260363 0.278591 0.274743 0.274134 0.276832 0.261509 0.307131 0.309215 0.303609 0.308837 0.277444 0.246671 0.253408 0.286971 0.241904 0.248670 2.00000 -1.78992710e-01 -1.25070987e+00 -6.05931523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4550 -3.1790 -1.5401 3.5616 109.1179 -95.1903 -99.3899 6.3037 13.3550 3.4663 137.6054 -66.7029 -70.9025 6.3037 13.3550 3.4663 -21.0846 75.6891 -60.3274 -3.8886 -36.2419 -21.3170 10.4840 24.9259 -23.1429 -7.6540 -4603.9335 -892.3849 -730.8459 -1.3611 94.3557 63.1745 -53.9117 -68.4850 -59.4038 -1546.4141 -1556.8839 -262.5615 72.2958 -43.7442 -13.8921 0 -1379.3788839 3.293E-9 1.645E-5 102.3062221,-49.5919601,-52.714262,4.6866712,9.9291405,2.5770978 C01 [X(C12H30N2S2)] 0.0209666 -0.222173 -1.1652239 @ -0.000021246 -0.000047816 -0.000013004 0.000028895 0.000001850 0.000021559 -0.000024552 -0.000002264 -0.000014263 0.000003619 0.000001740 0.000011132 -0.000002658 -0.000008821 0.000001057 0.000016396 -0.000025069 -0.000028638 0.000012602 0.000023927 -0.000013660 0.000027172 -0.000016254 -0.000003440 0.000011684 0.000014072 0.000005854 0.000011320 -0.000008700 -0.000005910 0.000005123 0.000002255 -0.000012166 0.000005375 -0.000007864 0.000002047 0.000011935 0.000015181 0.000008021 -0.000088493 0.000102416 0.000011999 0.000013963 -0.000025801 -0.000001401 -0.000023454 0.000020690 0.000006443 -0.000001112 -0.000009647 -0.000002047 0.000006627 -0.000002438 -0.000000961 0.000011297 -0.000015983 0.000001656 -0.000001953 -0.000008596 0.000008470 0.000002982 0.000001148 -0.000001100 0.000001786 -0.000004518 0.000001114 -0.000004105 0.000003627 0.000004008 -0.000014329 -0.000004739 0.000003954 0.000000283 -0.000004395 0.000001120 -0.000008999 0.000005701 0.000003309 0.000000160 0.000004226 -0.000000182 -0.000000814 -0.000004484 -0.000012371 0.000015843 -0.000008924 -0.000010538 -0.000000905 -0.000009527 -0.000002002 -0.000000730 0.000009488 0.000009188 0.000001268 0.000008466 0.000012524 -0.000004689 0.000005664 0.000016248 0.000001297 0.000002447 -0.000004473 -0.000001399 0.000004356 -0.000003789 -0.000001163 0.000003853 -0.000003484 -0.000008915 0.000005393 0.000010185 -0.000003612 0.000009021 -0.000003655 0.000002519 -0.000015928 -0.000016640 0.000021202 -0.000022657 0.000005077 -0.000001114 0.000024626 -0.000008625 -0.000000138 -0.000004962 -0.000006542 -0.000015612 0.000015530 -0.000004016 0.000008261 -0.000019417 0.000018164 -0.000001078 0.000001259 0.000005025 0.000009460 -0.000008133 0.000004752 236.27179999999987 AuxInfo=1/0/N:15,16,9,10,11,12,7,8,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.4,14.4/rA:46SSN4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000045764 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C12H30N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.27179999999987 2 1 AuxInfo=1/0/N:15,16,9,10,11,12,7,8,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.4,14.4/rA:46SSN4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12757.inp" -scrdir="/scratch/" chk=000045764-Freq.chk nprocshared=8 mem=31GB #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 000045764 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 32 32 14 14 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 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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| 0.000314 0.000081 0.074610 0.025412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.005456e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.8470947351 236 528 236 73 73 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 46 46 46 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 0 236.27179999999987 AuxInfo=1/0/N:15,16,9,10,11,12,7,8,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.4,14.4/rA:46SSN4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283149 0.000000 4.267046 5.124924 0.000000 5.120012 4.261734 8.962925 0.000000 2.798562 3.740278 1.557272 7.597253 0.000000 3.758958 2.799938 7.616427 1.552019 6.194402 0.000000 4.882943 5.281305 1.557618 8.976501 2.544393 7.747516 0.000000 5.975373 5.303230 10.057719 1.566768 8.608532 2.536123 10.237101 0.000000 4.778803 6.137365 1.527861 9.628096 2.532675 8.354994 2.540450 10.673500 0.000000 5.244703 5.872598 1.531685 9.962486 2.480871 8.528107 2.535506 10.978225 2.488517 0.000000 5.268099 4.886198 8.996322 1.526778 7.740142 2.537615 8.939642 2.535440 9.471233 10.167137 0.000000 6.124376 4.777740 9.602501 1.529785 8.315433 2.533241 9.416362 2.490542 10.417871 10.551656 2.491512 0.000000 1.904774 3.236163 2.626860 6.512036 1.537615 5.245015 3.107053 7.591994 3.122144 3.908764 6.446068 7.318006 0.000000 3.242908 1.904126 6.524821 2.616603 5.232640 1.538187 6.445621 3.955567 7.361445 7.498701 3.126435 3.086993 4.272915 0.000000 6.395525 6.772622 2.609124 10.427621 3.947333 9.238192 1.532226 11.725721 3.132436 3.051539 10.337378 10.799789 4.578059 7.893444 0.000000 5.745628 5.638042 9.991432 2.624767 8.513793 3.104741 10.369068 1.530833 10.434639 10.916980 3.094243 3.907020 7.482382 4.567612 11.879550 0.000000 2.893286 4.166379 2.143724 7.922076 1.103891 6.474783 3.474720 8.769326 2.721378 2.634807 8.119536 8.767448 2.175008 5.736341 4.735090 8.511203 0.000000 3.029469 3.244702 2.143618 7.386185 1.104485 5.937577 2.741206 8.414767 3.455428 2.628526 7.712271 7.950659 2.180436 4.919692 4.137751 8.474477 1.790296 0.000000 4.213255 2.916983 7.960361 2.140146 6.497368 1.103842 8.152085 2.657280 8.816852 8.703845 3.458160 2.749567 5.770159 2.179798 9.645001 3.326129 6.705626 6.096487 0.000000 3.252641 3.009000 7.397108 2.141211 5.931785 1.102077 7.711494 2.724304 7.978538 8.336009 2.727675 3.457642 4.929395 2.174517 9.227059 2.696944 6.067443 5.838593 1.789868 0.000000 4.803017 4.727194 2.137908 8.563906 2.639897 7.311255 1.104623 9.838076 3.455141 2.766757 8.678790 8.873039 3.276362 5.966109 2.185870 10.097549 3.637264 2.373208 7.612890 7.404337 0.000000 4.562673 5.096355 2.140877 8.422987 2.752164 7.304610 1.103096 9.730578 2.709122 3.457505 8.228889 8.896055 2.721596 5.983112 2.176371 9.856286 3.740826 3.124748 7.841138 7.250901 1.792649 0.000000 6.949864 6.249489 10.984441 2.138706 9.570931 3.458523 11.079830 1.104094 11.578929 11.955278 2.728414 2.614283 8.488883 4.736244 12.542784 2.180451 9.779783 9.385714 3.634525 3.722819 10.683026 10.517411 0.000000 6.208457 5.257964 10.210423 2.144393 8.729939 2.714227 10.416109 1.104154 10.943774 11.003543 3.453755 2.641190 7.871871 4.138465 11.911134 2.186247 8.860780 8.416051 2.367204 3.065923 9.924455 10.012682 1.788850 0.000000 4.677702 6.274619 2.154064 9.714678 2.690133 8.400782 3.488339 10.627592 1.101031 2.752089 9.605368 10.619648 3.346271 7.575130 4.157843 10.251630 2.416162 3.675988 8.815994 7.908598 4.266281 3.679922 11.573218 10.879921 0.000000 5.864777 7.116310 2.156300 10.663581 3.481059 9.399775 2.827562 11.742368 1.099019 2.667584 10.485278 11.403593 4.162532 8.349948 2.839231 11.526393 3.674938 4.271355 9.854241 9.055977 3.820065 3.148390 12.637677 12.007889 1.794374 0.000000 4.576961 6.046188 2.163777 9.186971 2.840833 8.026155 2.718858 10.277712 1.099705 3.448726 8.873826 10.000293 2.851466 7.017749 3.394274 10.035859 3.193788 3.826265 8.610538 7.635217 3.688545 2.424908 11.124356 10.647799 1.804893 1.793520 0.000000 5.343052 5.533680 2.161257 9.744006 2.725597 8.293278 2.724829 10.774291 3.446455 1.100847 10.080376 10.204388 4.173846 7.228731 3.301354 10.839381 3.022847 2.400581 8.366277 8.224303 2.502592 3.726780 11.749808 10.709060 3.759310 3.674839 4.290168 0.000000 6.238514 6.890444 2.161967 10.947011 3.448611 9.541722 2.805154 12.004761 2.692305 1.098340 11.086360 11.508856 4.758302 8.456181 2.729983 11.948283 3.628517 3.658180 9.751099 9.358258 3.213320 3.772487 12.964170 12.055321 3.082585 2.401393 3.681006 1.799674 0.000000 5.187803 6.040668 2.156784 10.083293 2.659170 8.607189 3.486257 10.970980 2.732491 1.100961 10.333821 10.784579 4.122765 7.740685 4.086171 10.781919 2.334890 2.918736 8.732738 8.306067 3.727733 4.276843 11.988430 10.973578 2.535112 3.018435 3.757759 1.802805 1.794852 0.000000 5.168319 4.681014 8.525852 2.157899 7.384221 2.842504 8.303261 3.487220 9.028471 9.750508 1.099955 2.667576 6.057577 2.852111 9.638578 4.143268 7.898124 7.347097 3.826378 3.194657 8.040050 7.544201 3.673356 4.273749 9.281582 9.994561 8.388478 9.652379 10.616074 10.026111 0.000000 6.347582 5.955371 10.070907 2.151790 8.832000 3.481934 9.979757 2.683133 10.511117 11.259545 1.100873 2.762965 7.516604 4.161731 11.352053 3.295504 9.207075 8.810494 4.267053 3.684327 9.724681 9.236393 2.417919 3.674458 10.647163 11.516855 9.875659 11.174280 12.169774 11.429358 1.794456 0.000000 4.777155 4.872293 8.641428 2.160431 7.368333 2.708816 8.732935 2.837661 8.975713 9.838467 1.099065 3.448289 6.028584 3.363939 10.150003 2.817572 7.645055 7.473948 3.693371 2.439515 8.583029 8.006961 3.208723 3.813431 9.021026 10.010608 8.358462 9.856038 10.757534 9.923519 1.800551 1.799099 0.000000 6.330876 4.732904 9.752596 2.159707 8.427521 2.724030 9.614849 2.729687 10.677937 10.565800 3.448349 1.100899 7.596765 3.348733 11.007646 4.179107 8.835193 7.944831 2.482123 3.716900 8.979104 9.209944 2.990360 2.408595 10.847150 11.661940 10.365901 10.128927 11.550959 10.766585 3.678836 3.765121 4.287461 0.000000 7.088740 5.859367 10.616781 2.153485 9.344162 3.481035 10.400543 2.665081 11.379775 11.607435 2.735467 1.100751 8.283138 4.118356 11.763746 4.111153 9.793748 9.017103 3.713187 4.273408 9.884144 9.828316 2.310175 2.935416 11.584542 12.365113 10.908323 11.280162 12.554278 11.843674 3.013627 2.547744 3.758935 1.798099 0.000000 5.981221 4.537120 9.109042 2.168267 7.931321 2.820383 8.767209 3.463666 9.954263 10.101037 2.704038 1.099589 6.919397 2.785454 10.087194 4.761655 8.505768 7.552352 3.200696 3.798856 8.210531 8.216457 3.613666 3.672445 10.261965 10.892117 9.507059 9.739891 11.006144 10.437141 2.410377 3.102413 3.690891 1.804210 1.791827 0.000000 2.472722 3.135219 2.999829 6.247448 2.223606 5.094302 2.897802 7.491115 3.639990 4.348979 6.112598 6.882240 1.099618 3.888980 4.348481 7.573823 3.116871 2.536123 5.690964 4.973791 2.935099 2.284619 8.310457 7.799296 4.123427 4.557006 3.226583 4.470557 5.111387 4.791807 5.559871 7.163003 5.843234 7.218043 7.828621 6.342676 0.000000 2.411279 4.169703 2.931834 6.969083 2.217795 5.814165 3.519444 7.994020 2.848294 4.306867 6.701412 7.899812 1.103827 4.966415 4.824550 7.725717 2.567462 3.121466 6.447152 5.350016 3.977341 2.979739 8.855000 8.388420 2.977446 3.894861 2.310555 4.805743 5.024830 4.430955 6.338241 7.725401 6.145468 8.281869 8.798344 7.528448 1.801633 0.000000 3.142528 2.476437 6.272811 2.969926 5.092810 2.221760 6.111879 4.395920 6.949473 7.419948 2.908854 3.560833 3.896430 1.100227 7.524156 4.861976 5.671802 4.973469 3.120408 2.537755 5.781566 5.487183 5.073820 4.811817 7.226310 7.924269 6.461517 7.277108 8.313800 7.715820 2.387288 3.961800 3.015464 4.088336 4.454090 3.109417 3.394439 4.425271 0.000000 4.170906 2.407949 6.970382 2.936334 5.787764 2.219197 6.691811 4.334968 7.938360 7.878317 3.565551 2.821623 4.955090 1.103528 8.060987 5.232407 6.400556 5.321502 2.562440 3.116820 6.078930 6.272746 4.978980 4.385401 8.254378 8.865086 7.623966 7.484394 8.798892 8.224954 3.135653 4.466071 4.075944 2.965143 3.862728 2.265198 4.407136 5.737653 1.801607 0.000000 6.894679 7.038607 3.528740 10.495252 4.684593 9.404095 2.141238 11.872908 4.089941 4.055899 10.360891 10.738125 5.102107 7.976358 1.104469 12.143424 5.587262 4.760958 9.842230 9.496801 2.503480 2.464524 12.626023 12.075244 5.153613 3.840451 4.151053 4.129880 3.777869 5.119965 9.574288 11.334178 10.268027 10.977064 11.663311 9.941123 4.643199 5.393283 7.568961 8.020534 0.000000 6.771642 7.451931 2.918936 10.969958 4.365407 9.809193 2.212350 12.247408 2.865789 3.448935 10.762175 11.440259 4.889991 8.510863 1.102741 12.298570 5.029305 4.790397 10.288046 9.702445 3.123961 2.558607 13.057139 12.504563 3.900098 2.295695 3.036207 3.980703 2.954450 4.339588 10.073799 11.760828 10.489071 11.717227 12.378112 10.743406 4.762060 4.889261 8.043763 8.770896 1.769258 0.000000 6.951814 7.204793 2.952578 11.070924 4.322414 9.811348 2.213090 12.330626 3.622940 2.809610 11.100805 11.406816 5.233721 8.490156 1.101974 12.498058 4.991220 4.356549 10.113892 9.821608 2.545476 3.115771 13.185177 12.432185 4.508704 3.204129 4.145838 2.905115 2.262163 3.857482 10.435951 12.137111 10.931907 11.522340 12.405307 10.718260 5.106115 5.573209 8.237079 8.617039 1.768753 1.797914 0.000000 6.706985 6.585811 10.966060 3.539000 9.466028 4.085801 11.399505 2.135209 11.402390 11.834495 4.062358 4.624740 8.493214 5.591315 12.917573 1.104626 9.394762 9.410364 4.114524 3.720962 11.114980 10.916310 2.466709 2.494395 11.162943 12.498803 11.034466 11.745924 12.880476 11.643049 5.139309 4.064011 3.838657 4.768212 4.671636 5.582449 8.631805 8.728284 5.947001 6.196653 13.204405 13.339083 13.509168 0.000000 4.973368 5.024493 9.232006 2.974121 7.723422 2.867593 9.731229 2.215731 9.676735 10.082431 3.570443 4.339385 6.797371 4.297323 11.255552 1.102370 7.628608 7.694027 2.987632 2.203043 9.472818 9.293038 3.121806 2.553169 9.424713 10.774432 9.356133 10.020383 11.128643 9.878875 4.497861 4.043365 3.132562 4.482668 4.776983 5.100533 7.014351 7.058271 4.660031 5.086669 11.599995 11.670289 11.823849 1.767480 0.000000 5.837899 6.023271 10.043812 2.940085 8.627422 3.550453 10.397156 2.211605 10.350738 11.079992 2.827468 4.300114 7.463092 4.838401 11.879588 1.102449 8.648002 8.711059 4.049368 3.020068 10.225159 9.790364 2.558767 3.124058 10.181741 11.432729 9.853069 11.093834 12.072522 10.965260 3.883402 2.908921 2.302871 4.806319 4.401883 5.027682 7.535026 7.565135 4.884914 5.571843 12.128089 12.217072 12.573188 1.767721 1.800620 0.000000 C12H30N2S2(2+) 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 0 236.27179999999987 AuxInfo=1/0/N:15,16,9,10,11,12,7,8,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.4,14.4/rA:46SSN4N4CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9754628 0.1182348 0.1144403 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= 13530 NPrTT= 63970 LenC2= 10946 LenP2D= 32441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.98D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 217 217 217 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1379.04058689040 -1379.16766218559 -0.127075295187 -1379.36499576843 -0.197333582840 -1379.37022768881 -0.005231920379 -1379.37839329293 -0.008165604123 -1379.37855048799 -0.000157195062 -1379.37859077265 -0.000040284654 -1379.37876903994 -0.000178267295 -1379.37876916368 -0.000000123742 -1379.37876917448 -0.000000010798 -1379.37876937635 -0.000000201866 -1379.37876939212 -0.000000015769 -1379.37876939234 -0.000000000218 -1379.37876939238 -0.000000000047 -1379.37876939 14 1.373956666435e+03 -6.033396613547e+03 1.867214082985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907903. IVT= 189434 IEndB= 189434 NGot= 4160749568 MDV= 3769497574 LenX= 3769497574 LenY= 3769441437 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731825. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.17D+02 6.98D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.02D+02 3.10D+00. 138 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.84D-01 9.37D-02. 138 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 7.91D-05 1.10D-03. 51 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.05D-09 3.71D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 6.40D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 606 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.329 -7.747 161.368 6.255 -5.856 145.452 319.108 -27.139 295.922 18.171 -34.714 268.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2003.500S 2017-05-14T17:47:35.000+02:00 -88.33155 -88.33137 -14.35350 -14.35342 -10.18818 -10.18631 -10.17698 -10.17428 -10.16821 -10.16815 -10.16751 -10.16726 -10.16700 -10.16448 -10.10375 -10.10363 -7.92995 -7.92978 -5.95440 -5.95426 -5.94942 -5.94921 -5.93777 -5.93760 -1.15059 -1.15058 -0.97949 -0.96131 -0.92805 -0.92530 -0.90484 -0.90390 -0.90162 -0.87393 -0.84186 -0.82609 -0.80312 -0.77617 -0.76666 -0.75711 -0.70377 -0.70177 -0.69210 -0.68965 -0.68437 -0.68057 -0.65875 -0.65238 -0.63210 -0.62967 -0.60702 -0.60314 -0.59771 -0.59360 -0.58886 -0.58699 -0.58570 -0.58424 -0.58228 -0.57961 -0.57649 -0.56855 -0.56281 -0.56068 -0.55519 -0.54805 -0.54206 -0.54009 -0.53191 -0.53051 -0.50005 -0.44436 -0.42533 -0.32429 -0.24551 -0.23961 -0.19009 -0.18647 -0.15964 -0.15444 -0.15305 -0.15063 -0.14879 -0.14803 -0.14443 -0.14292 -0.13753 -0.13071 -0.12052 -0.11959 -0.11195 -0.10954 -0.10392 -0.09197 -0.08803 -0.08547 -0.08187 -0.07666 -0.07169 -0.07087 -0.06297 -0.06223 -0.05983 -0.05146 -0.04202 -0.03912 -0.03531 -0.03099 -0.02542 -0.02416 -0.02227 -0.01832 -0.01544 -0.00752 -0.00065 0.00100 0.00534 0.01143 0.03196 0.03619 0.04658 0.05299 0.05523 0.05745 0.06571 0.07125 0.08047 0.08258 0.08529 0.08719 0.09850 0.10268 0.10722 0.11242 0.11925 0.12385 0.13289 0.13663 0.14322 0.14957 0.16397 0.17364 0.18952 0.19499 0.20108 0.20796 0.22044 0.22501 0.23188 0.23462 0.25098 0.26805 0.27366 0.27705 0.32355 0.33723 0.36769 0.38890 0.42277 0.42547 0.44508 0.46305 0.47518 0.49645 0.51089 0.51675 0.53386 0.55103 0.59737 0.63105 0.65094 0.67621 0.69480 0.70173 0.70740 0.71182 0.72764 0.73691 0.76183 0.76552 0.77514 0.77708 0.81676 0.81995 0.82319 0.82618 0.84463 0.85148 0.85503 0.86192 0.87207 0.87948 0.88358 0.88411 0.94186 0.94567 0.95278 0.96629 0.97128 0.97779 0.99521 0.99778 1.01842 1.04282 1.06855 1.08022 1.08976 1.10067 1.11569 1.12922 1.30958 1.31354 4.86767 4.90551 4.90701 4.94400 4.98489 4.99111 7.13299 7.13675 22.22731 22.22763 22.31057 22.31807 22.33717 22.33930 22.34816 22.35117 22.38575 22.39056 22.41647 22.41804 31.21564 31.22085 191.35256 191.36843 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 S S N N 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 H H H H H H H 0.099586 0.101626 -0.109868 -0.113541 -0.249930 -0.240394 -0.291844 -0.292571 -0.560891 -0.554017 -0.564803 -0.551765 -0.755715 -0.762013 -0.694109 -0.693113 0.286289 0.277401 0.285137 0.279592 0.264369 0.256836 0.269501 0.267970 0.271861 0.280052 0.262539 0.270085 0.283360 0.268783 0.260312 0.278539 0.274693 0.274110 0.276801 0.261466 0.307130 0.309236 0.303547 0.308756 0.277447 0.246686 0.253406 0.286951 0.241862 0.248644 2.00000 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 S S N N C C C C C C C C C C C C 0.099586 0.101626 -0.109868 -0.113541 0.313760 0.324335 0.229361 0.244900 0.253561 0.268210 0.248741 0.260612 -0.139348 -0.149711 0.083431 0.084345 2.00000 -1.20137348e-02 7.97896465e-01 8.78089609e-01 2.38329142e+02 -7.74699399e+00 1.61367531e+02 6.25462761e+00 -5.85638916e+00 1.45451501e+02 -11.0797 -6.7005 -0.0016 -0.0015 -0.0008 2.7628 15.5763 20.2495 23.5920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1428 19.1422 22.7173 25.5111 42.1753 48.9152 73.3084 90.2397 108.2412 136.4224 152.6920 163.0942 193.3380 197.3186 211.4167 234.6625 244.0110 257.4130 265.2248 275.0789 279.4097 290.7982 311.1248 334.8373 342.0041 362.1353 369.1312 409.4417 422.2203 427.3621 439.7224 462.4620 493.9875 528.4993 655.9193 665.3367 698.1727 721.7627 756.6333 759.6641 791.0373 800.7080 811.1739 845.9240 887.0602 922.2514 929.9353 945.4067 998.7566 1001.7638 1013.1923 1019.8469 1049.2266 1053.5106 1062.7044 1064.0476 1092.6541 1093.0228 1110.0095 1119.5070 1144.9559 1169.1813 1194.7584 1198.9251 1210.2766 1217.5952 1229.8991 1238.2187 1251.0676 1259.1309 1296.8304 1301.8740 1321.5998 1329.6028 1360.4336 1369.9682 1370.4280 1374.4278 1414.3759 1414.6254 1422.7668 1425.0591 1430.9131 1434.4651 1440.4461 1444.6130 1454.3326 1456.3485 1458.0870 1463.5280 1463.7537 1465.3485 1468.9045 1475.4085 1477.8550 1483.8139 1485.0893 1489.1844 1489.4413 1494.0329 1494.3996 1499.6808 3007.3750 3009.6162 3023.7083 3025.0556 3025.9881 3027.9473 3029.9250 3030.4751 3033.4369 3033.5559 3037.7852 3038.2286 3089.2101 3089.7550 3094.9013 3096.8413 3097.4298 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