Gaussian 09 GINC-KIMIK2021 CBGUSER 000051140 EM64L-G09RevD.01 16-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 238.24289999999985 1 1 AuxInfo=1/0/N:10,17,18,8,6,4,3,5,7,9,16,12,13,11,14,15,2,1/E:(2,3)(12,13)(15,16)/CRV:11.3,12.3,13.3,15.3,16.3/rA:46SNCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s2;s2;s12;s13;s14s15;s14;s15;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s10;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8587.inp" -scrdir="/scratch/" chk=000051140.chk nprocshared=4 mem=7GB #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 000051140 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R46 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 9 11 11 12 13 4 5 19 20 6 23 24 7 21 22 8 25 26 9 27 28 10 29 30 31 32 35 36 37 33 34 14 38 15 39 16 17 16 18 40 41 42 43 44 45 46 1.8153 1.8148 1.4784 1.3313 1.3312 1.5314 1.5304 1.0971 1.0972 1.5301 1.0972 1.097 1.532 1.0967 1.0967 1.5295 1.0968 1.0965 1.5259 1.0974 1.0973 1.5204 1.0961 1.0962 1.0949 1.095 1.0945 1.0946 1.0947 1.0961 1.096 1.3876 1.0834 1.3875 1.0834 1.3917 1.4885 1.3916 1.4889 1.0874 1.0952 1.0945 1.0953 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 11 12 4 4 4 5 5 19 3 3 3 6 6 23 3 3 3 7 7 21 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 1 1 1 7 7 31 8 8 8 35 35 36 1 1 1 2 2 33 2 2 14 2 2 15 12 12 16 13 13 16 14 14 15 14 14 14 41 41 42 15 15 15 44 44 45 1 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 13 13 5 19 20 19 20 20 6 23 24 23 24 24 7 21 22 21 22 22 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 35 36 37 36 37 37 2 33 34 33 34 34 14 38 38 15 39 39 16 17 17 16 18 18 15 40 40 41 42 43 42 43 43 44 45 46 45 46 46 99.3849 118.1135 118.1273 123.7591 113.423 109.0216 108.957 109.4192 109.0518 106.7518 113.4446 108.7975 109.1627 109.0909 109.3855 106.7405 111.2317 109.3795 109.5843 109.7542 109.6115 107.191 111.2055 109.4317 109.5759 109.5159 109.8546 107.1681 110.9277 109.1278 109.1556 110.0091 110.1512 107.3914 111.4902 109.8293 109.9032 109.2479 109.0325 107.2362 110.5329 108.8004 108.8147 110.0755 110.0995 108.4702 110.2627 111.0079 110.9862 108.0836 108.0843 108.3103 113.9917 109.9064 109.8405 107.6991 107.8739 107.2873 119.3784 117.6796 122.9418 119.3781 117.6763 122.9454 118.7951 120.5363 120.6686 118.8001 120.5144 120.6855 119.8892 120.049 120.0616 110.8678 110.1174 111.3881 108.8402 107.0782 108.4473 111.3499 110.8959 110.1204 107.0625 108.4824 108.828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 12 12 12 13 13 13 11 11 13 13 11 11 12 12 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 3 3 3 21 21 21 22 22 22 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 2 2 38 38 2 2 39 39 12 12 17 17 12 12 12 16 16 16 13 13 18 18 13 13 13 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 7 31 32 2 33 34 1 33 34 1 33 34 14 38 14 38 15 39 15 39 6 23 24 6 23 24 6 23 24 7 21 22 7 21 22 7 21 22 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 31 32 1 31 32 1 31 32 35 36 37 35 36 37 35 36 37 16 17 16 17 16 18 16 18 15 40 15 40 41 42 43 41 42 43 14 40 14 40 44 45 46 44 45 46 179.9972 -59.0248 58.9803 176.7069 55.7042 -62.113 -90.0625 32.1613 147.6708 89.9974 -147.7788 -32.2694 -179.9345 0.227 0.0019 -179.8365 179.9382 -0.2125 0.0018 179.851 176.9654 55.3514 -60.7779 -60.8524 177.5336 61.4043 55.301 -66.313 177.5577 -179.0702 59.5281 -57.7102 58.9689 -62.4328 -179.6711 -57.4588 -178.8604 63.9013 -177.0473 -55.9262 61.31 -55.5974 65.5237 -177.2401 60.8198 -178.0591 -60.823 -178.5617 -57.2043 59.8853 -57.3792 63.9783 -178.9322 60.0941 -178.5484 -61.4589 178.4382 -60.3241 57.4221 57.3665 178.6041 -63.6497 -60.0816 61.1561 178.9023 179.8468 59.6298 -59.9028 59.0088 -61.2083 179.2592 -59.1859 -179.403 61.0645 179.8986 -60.3519 60.1621 58.323 178.0726 -61.4134 -58.5785 61.1711 -178.3149 -0.0071 -179.924 179.8225 -0.0944 -0.0002 179.9893 -179.8411 0.1484 0.0086 179.8545 179.9254 -0.2287 141.6055 -97.8842 22.4721 -38.3098 82.2004 -157.4432 -0.0049 -179.8509 -179.9944 0.1596 -23.6449 -142.7521 96.7326 156.3444 37.2372 -83.278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 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= 14196 NPrTT= 69096 LenC2= 10337 LenP2D= 31489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.42D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00282 0.00319 0.00347 0.00365 0.00373 0.00380 0.00438 0.00496 0.00544 0.00697 0.00915 0.01708 0.01723 0.01897 0.02167 0.02276 0.02301 0.02431 0.02447 0.02558 0.03480 0.03489 0.03521 0.03560 0.03601 0.03862 0.04532 0.04756 0.04817 0.04827 0.04829 0.04867 0.04906 0.05200 0.05552 0.05597 0.06419 0.06452 0.07170 0.07210 0.07366 0.07413 0.07956 0.08284 0.08372 0.08424 0.08426 0.08439 0.09964 0.11003 0.12011 0.12198 0.12243 0.12263 0.12272 0.12284 0.13517 0.14410 0.15458 0.15950 0.15987 0.16000 0.16000 0.16001 0.16002 0.16004 0.16008 0.16024 0.16034 0.16311 0.16797 0.19207 0.21894 0.21906 0.21922 0.21937 0.21981 0.22167 0.22609 0.23227 0.23439 0.23699 0.24049 0.24987 0.25020 0.25446 0.25822 0.29097 0.29320 0.29399 0.29467 0.29581 0.29936 0.30852 0.33597 0.33908 0.33975 0.33984 0.33994 0.34011 0.34015 0.34024 0.34043 0.34059 0.34066 0.34091 0.34109 0.34128 0.34138 0.34182 0.34199 0.34208 0.34212 0.34240 0.34265 0.34280 0.34292 0.34297 0.34302 0.34510 0.35087 0.35290 0.35557 0.35588 0.36180 0.43916 0.44747 0.47191 0.48569 0.56662 0.58491 RFO step: Lambda=-6.22185966D-09. 1 2 3 0.00121656 0.00000176 0.00000000 0.00000165 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.61404 3.58225 2.81396 2.59914 2.59923 2.92096 2.92200 2.09681 2.09682 2.92049 2.09774 2.09777 2.92925 2.09665 2.09661 2.92167 2.09776 2.09774 2.90616 2.09251 2.09256 2.91717 2.09609 2.09608 2.08643 2.08644 2.08824 2.09060 2.09058 2.08100 2.08113 2.66105 2.06337 2.66091 2.06336 2.68207 2.85601 2.68221 2.85599 2.07168 2.08756 2.08790 2.08204 2.08204 2.08748 2.08798 1.71256 2.08110 2.08035 2.11998 1.96966 1.90696 1.90702 1.90968 1.90981 1.85733 1.97453 1.90907 1.90889 1.90608 1.90598 1.85550 1.96212 1.90593 1.90611 1.91271 1.91305 1.86116 1.97478 1.91006 1.90998 1.90520 1.90524 1.85472 1.93919 1.90840 1.90855 1.91804 1.91816 1.87017 1.97000 1.90566 1.90569 1.91199 1.91207 1.85485 1.90041 1.87895 1.87904 1.94186 1.94224 1.91903 1.94514 1.93827 1.93820 1.88043 1.88047 1.87849 1.89004 1.92502 1.92369 1.90245 1.90290 1.91922 2.11010 2.03310 2.13995 2.11011 2.03286 2.14018 2.05030 2.10528 2.12760 2.05031 2.10527 2.12760 2.12547 2.07885 2.07886 1.93401 1.93525 1.95704 1.86952 1.88199 1.88269 1.95699 1.93420 1.93511 1.88212 1.88256 1.86951 -3.13721 -1.02999 1.03824 -3.12839 1.07434 -1.04816 -1.54872 0.54592 2.64116 1.53016 -2.65839 -0.56314 3.09217 -0.04026 0.01476 -3.11767 -3.09271 0.03946 -0.01528 3.11689 -3.14104 1.01324 -1.01238 -1.01234 -3.14125 1.11631 1.01324 -1.11567 -3.14129 3.14024 1.01346 -1.01562 1.01307 -1.11370 3.14040 -1.01561 3.14079 1.11171 3.14102 -1.01350 1.01236 -1.01159 1.11708 -3.14025 1.01073 3.13940 -1.11793 -3.14095 -1.02082 1.02186 -1.01803 1.10209 -3.13841 1.01886 3.13899 -1.10152 -3.14128 -1.01033 1.01082 1.01052 3.14147 -1.12056 -1.00997 1.12098 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-0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00004 0.00016 0.00002 0.00014 -0.00006 -0.00020 -0.00003 -0.00017 0.00002 0.00003 -0.00010 -0.00009 -0.00304 -0.00306 -0.00296 -0.00291 -0.00294 -0.00283 -0.00001 -0.00002 0.00013 0.00012 0.00324 0.00334 0.00336 0.00310 0.00320 0.00321 3.61398 3.58237 2.81387 2.59914 2.59923 2.92096 2.92200 2.09681 2.09682 2.92048 2.09774 2.09777 2.92924 2.09665 2.09661 2.92167 2.09776 2.09774 2.90617 2.09252 2.09256 2.91717 2.09609 2.09607 2.08643 2.08644 2.08824 2.09060 2.09058 2.08100 2.08111 2.66104 2.06338 2.66091 2.06336 2.68209 2.85601 2.68221 2.85599 2.07167 2.08758 2.08788 2.08204 2.08204 2.08751 2.08796 1.71261 2.08107 2.08038 2.11998 1.96966 1.90696 1.90701 1.90968 1.90980 1.85734 1.97452 1.90907 1.90890 1.90607 1.90599 1.85551 1.96208 1.90594 1.90611 1.91273 1.91304 1.86117 1.97477 1.91005 1.90998 1.90520 1.90524 1.85473 1.93922 1.90839 1.90853 1.91805 1.91815 1.87017 1.97000 1.90566 1.90569 1.91199 1.91207 1.85486 1.90035 1.87899 1.87907 1.94187 1.94223 1.91903 1.94513 1.93828 1.93820 1.88043 1.88047 1.87849 1.88999 1.92496 1.92367 1.90251 1.90294 1.91926 2.11010 2.03310 2.13994 2.11011 2.03288 2.14016 2.05031 2.10527 2.12761 2.05031 2.10527 2.12760 2.12546 2.07885 2.07887 1.93397 1.93530 1.95705 1.86949 1.88194 1.88274 1.95700 1.93415 1.93517 1.88206 1.88261 1.86949 -3.13772 -1.03050 1.03776 -3.12909 1.07363 -1.04886 -1.54821 0.54636 2.64171 1.53067 -2.65794 -0.56260 3.09205 -0.04036 0.01465 -3.11776 -3.09258 0.03956 -0.01515 3.11699 -3.14113 1.01317 -1.01246 -1.01242 -3.14131 1.11624 1.01316 -1.11572 -3.14136 3.14030 1.01352 -1.01558 1.01313 -1.11365 3.14043 -1.01556 3.14085 1.11174 3.14104 -1.01349 1.01238 -1.01158 1.11707 -3.14024 1.01074 3.13940 -1.11792 -3.14101 -1.02087 1.02181 -1.01809 1.10205 -3.13846 1.01881 3.13896 -1.10155 -3.14133 -1.01038 1.01078 1.01048 3.14143 -1.12059 -1.01002 1.12093 -3.14109 3.14018 1.07205 -1.07456 1.02569 -1.04244 3.09413 -1.02828 -3.09641 1.04017 -3.14156 -1.04480 1.04487 1.01424 3.11099 -1.08252 -1.01407 1.08268 -3.11082 -0.00450 3.13748 3.12733 -0.01387 0.00547 -3.13631 -3.12608 0.01533 -0.00496 3.14119 3.13623 -0.00081 2.12258 -2.08694 0.01880 -1.01860 1.05507 -3.12238 0.00449 3.14153 -3.13692 0.00012 -0.02551 -2.12955 2.07993 3.11589 1.01185 -1.06185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.007833 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.503668e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 9 11 11 12 13 4 5 19 20 6 23 24 7 21 22 8 25 26 9 27 28 10 29 30 31 32 35 36 37 33 34 14 38 15 39 16 17 16 18 40 41 42 43 44 45 46 1.9125 1.8956 1.4891 1.3754 1.3755 1.5457 1.5463 1.1096 1.1096 1.5455 1.1101 1.1101 1.5501 1.1095 1.1095 1.5461 1.1101 1.1101 1.5379 1.1073 1.1073 1.5437 1.1092 1.1092 1.1041 1.1041 1.1051 1.1063 1.1063 1.1012 1.1013 1.4082 1.0919 1.4081 1.0919 1.4193 1.5113 1.4194 1.5113 1.0963 1.1047 1.1049 1.1018 1.1018 1.1046 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 11 12 4 4 4 5 5 19 3 3 3 6 6 23 3 3 3 7 7 21 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 1 1 1 7 7 31 8 8 8 35 35 36 1 1 1 2 2 33 2 2 14 2 2 15 12 12 16 13 13 16 14 14 15 14 14 14 41 41 42 15 15 15 44 44 45 1 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 13 13 5 19 20 19 20 20 6 23 24 23 24 24 7 21 22 21 22 22 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 35 36 37 36 37 37 2 33 34 33 34 34 14 38 38 15 39 39 16 17 17 16 18 18 15 40 40 41 42 43 42 43 43 44 45 46 45 46 46 98.1222 119.2381 119.1952 121.466 112.853 109.2608 109.264 109.4166 109.4241 106.4174 113.1321 109.3817 109.3715 109.2101 109.2048 106.3125 112.4211 109.2015 109.2119 109.5905 109.6096 106.6368 113.1467 109.4382 109.4338 109.1599 109.1621 106.2679 111.1076 109.3431 109.3517 109.8958 109.9026 107.1527 112.873 109.1863 109.1882 109.5487 109.5536 106.2753 108.8857 107.6558 107.6611 111.2606 111.2821 109.9525 111.4484 111.0549 111.0506 107.7409 107.743 107.6297 108.2915 110.2957 110.2193 109.0024 109.0284 109.9633 120.8997 116.488 122.6101 120.9001 116.4745 122.6231 117.4738 120.6235 121.9027 117.4741 120.6232 121.9027 121.7803 119.1092 119.11 110.8104 110.8818 112.13 107.1154 107.8299 107.8703 112.1272 110.8214 110.8736 107.8375 107.8629 107.1153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 12 12 12 13 13 13 11 11 13 13 11 11 12 12 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 3 3 3 21 21 21 22 22 22 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 2 2 38 38 2 2 39 39 12 12 17 17 12 12 12 16 16 16 13 13 18 18 13 13 13 16 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 7 31 32 2 33 34 1 33 34 1 33 34 14 38 14 38 15 39 15 39 6 23 24 6 23 24 6 23 24 7 21 22 7 21 22 7 21 22 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 31 32 1 31 32 1 31 32 35 36 37 35 36 37 35 36 37 16 17 16 17 16 18 16 18 15 40 15 40 41 42 43 41 42 43 14 40 14 40 44 45 46 44 45 -179.7491 -59.0138 59.4866 -179.2436 61.5549 -60.0551 -88.7354 31.2788 151.3275 87.6714 -152.3144 -32.2657 177.1682 -2.3068 0.8458 -178.6292 -177.1992 2.2607 -0.8753 178.5846 -179.9684 58.0544 -58.0054 -58.003 -179.9802 63.96 58.0543 -63.9229 -179.9827 179.9224 58.0671 -58.1907 58.0448 -63.8105 179.9317 -58.1904 179.9543 63.6965 179.967 -58.0694 58.0038 -57.9597 64.0038 -179.9229 57.9107 179.8743 -64.0525 -179.9629 -58.4886 58.5484 -58.329 63.1453 -179.8176 58.3764 179.8507 -63.1122 -179.9821 -57.8877 57.9158 57.8986 179.993 -64.2035 -57.8669 64.2275 -179.969 179.9148 61.4205 -61.5714 58.7644 -59.73 177.2782 -58.9193 -177.4137 59.5945 -179.9988 -59.8633 59.8659 58.1107 178.2462 -62.0247 -58.1023 62.0332 -178.2376 -0.2603 179.7555 179.1818 -0.8024 0.3168 -179.6859 -179.1091 0.8882 -0.2856 179.9748 179.6984 -0.0412 121.7888 -119.3972 1.2465 -58.1947 60.6193 -178.737 0.2581 179.9976 -179.7392 0.0004 -1.6476 -122.2053 118.9791 178.3496 57.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.24289999999985 AuxInfo=1/0/N:10,17,18,8,6,4,3,5,7,9,16,12,13,11,14,15,2,1/E:(2,3)(12,13)(15,16)/CRV:11.3,12.3,13.3,15.3,16.3/rA:46SNCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s2;s2;s12;s13;s14s15;s14;s15;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s10;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767834 0.000000 5.275503 7.947901 0.000000 6.642133 9.221497 1.531397 0.000000 4.140747 6.665211 1.530353 2.559371 0.000000 7.831990 10.503634 2.559469 1.530091 3.928576 0.000000 2.750793 5.433022 2.527265 3.909437 1.531997 5.085592 0.000000 9.143834 11.743674 3.906263 2.524590 5.081604 1.529497 6.397644 0.000000 1.815291 4.149294 3.880025 5.078174 2.519023 6.405894 1.525926 7.600117 0.000000 10.348828 13.016424 5.078753 3.878163 6.402985 2.520873 7.602968 1.520402 8.903423 0.000000 1.814755 1.478427 6.634705 7.839722 5.281273 9.171954 4.167546 10.360008 2.768212 11.671154 0.000000 3.495437 1.331264 8.566457 9.847180 7.324716 11.109663 6.090779 12.364378 4.871506 13.625304 2.410995 0.000000 3.494939 1.331197 8.638059 9.925833 7.391658 11.174876 6.136428 12.422508 4.920707 13.667756 2.411112 2.348181 0.000000 4.702072 2.347330 9.855680 11.174259 8.657150 12.401261 7.367871 13.687797 6.203347 14.919761 3.694914 1.387556 2.753619 0.000000 4.701619 2.347236 9.919523 11.245365 8.715267 12.461163 7.406562 13.741628 6.243000 14.959478 3.694942 2.753560 1.387517 2.409097 0.000000 5.200212 2.711647 10.472421 11.817479 9.280187 13.029486 7.948322 14.331480 6.790253 15.547670 4.190073 2.392161 2.392142 1.391698 1.391643 0.000000 5.797503 3.713002 10.734420 12.039846 9.585936 13.237537 8.325044 14.524540 7.229734 15.736992 4.907214 2.497900 4.241931 1.488452 3.778206 2.503101 0.000000 5.797259 3.713126 10.856356 12.176955 9.695044 13.354333 8.396525 14.630099 7.300586 15.815551 4.907382 4.242285 2.497962 3.778752 1.488870 2.503631 5.006353 0.000000 5.361323 8.053982 1.097056 2.154955 2.159141 2.804749 2.754705 4.225991 4.160983 5.243476 6.821705 8.525867 8.832381 9.778583 10.053749 10.481882 10.537974 11.063477 0.000000 5.355005 8.074276 1.097166 2.154206 2.154511 2.760767 2.737001 4.166828 4.162065 5.159561 6.827633 8.789376 8.620483 10.026085 9.874426 10.519039 10.983610 10.694802 1.761010 0.000000 4.433262 6.759367 2.158336 2.799189 1.096656 4.238179 2.164566 5.232601 2.738949 6.622048 5.351643 7.282132 7.630368 8.645900 8.948652 9.398305 9.466992 10.034800 2.500616 3.060117 0.000000 4.445971 6.800914 2.160954 2.788275 1.096655 4.201198 2.162746 5.171678 2.758444 6.544549 5.375463 7.606695 7.401283 8.943196 8.764529 9.458185 9.979015 9.644151 3.065252 2.508028 1.765279 0.000000 6.815868 9.295729 2.152210 1.097246 2.758406 2.154843 4.177799 2.720668 5.175596 4.133338 7.877508 10.033143 9.911392 11.372939 11.262823 11.935511 12.329876 12.118226 3.055508 2.512657 3.088509 2.535321 0.000000 6.857381 9.323733 2.156703 1.096966 2.806059 2.158414 4.220277 2.766802 5.221368 4.182159 7.921705 9.847872 10.139586 11.197627 11.461564 11.943731 11.975604 12.483948 2.485716 3.058093 2.599058 3.139274 1.760872 0.000000 7.855414 10.566848 2.772514 2.158903 4.190175 1.096829 5.167409 2.159458 6.552170 2.740345 9.280695 11.250199 11.127831 12.504280 12.391363 13.033256 13.408299 13.189144 3.115634 2.520426 4.742220 4.368487 2.517184 3.063262 0.000000 7.939096 10.634823 2.816306 2.160525 4.251133 1.096531 5.246778 2.163555 6.625651 2.766915 9.357243 11.129686 11.376275 12.392155 12.619726 13.089407 13.130699 13.574119 2.616225 3.114064 4.458266 4.763427 3.061666 2.492110 1.765060 0.000000 2.930895 5.609905 2.736716 4.178589 2.157128 5.193060 1.097434 6.580241 2.163056 7.693197 4.483489 6.058846 6.425693 7.288007 7.603466 7.981314 8.094865 8.677469 2.506814 3.038934 2.513789 3.064293 4.694577 4.389450 5.334854 5.121378 0.000000 2.934613 5.637890 2.758592 4.184077 2.157421 5.183599 1.097349 6.547699 2.164794 7.647047 4.486634 6.425900 6.130282 7.620666 7.366501 8.033842 8.672504 8.204003 3.095743 2.511504 3.065799 2.495341 4.357082 4.737030 5.030449 5.413560 1.768740 0.000000 9.330723 11.854151 4.213971 2.769048 5.235141 2.162946 6.619472 1.096147 7.724321 2.147548 10.451300 12.396152 12.623168 13.738600 13.949001 14.466919 14.503827 14.915572 4.428987 4.718322 5.154153 5.390520 3.059647 2.558453 3.066943 2.504156 6.744995 6.939746 0.000000 9.238096 11.768405 4.168905 2.747088 5.161540 2.163932 6.536511 1.096208 7.636389 2.144835 10.356676 12.480249 12.375532 13.816509 13.719473 14.393162 14.732951 14.543530 4.730809 4.338983 5.374474 5.016479 2.484243 3.092802 2.516753 3.070484 6.892005 6.628364 1.765024 0.000000 2.403190 4.297353 4.171537 5.211620 2.759478 6.604448 2.162035 7.709488 1.094948 9.066969 2.905438 4.799862 5.273168 6.178509 6.562364 6.944085 7.058702 7.745356 4.343871 4.697865 2.524005 3.107371 5.373270 5.122070 6.921770 6.759603 2.507090 3.071684 7.677605 7.793653 0.000000 2.403403 4.329214 4.188623 5.219261 2.762047 6.600215 2.162358 7.685119 1.094972 9.031159 2.905238 5.253243 4.902350 6.565014 6.280348 7.000164 7.713190 7.203906 4.712240 4.376076 3.078727 2.547885 5.083040 5.427445 6.691975 6.987629 3.070715 2.508610 7.853564 7.564019 1.776950 0.000000 2.418511 2.091025 6.680626 7.784633 5.272368 9.170403 4.340520 10.290696 2.891325 11.647732 1.096061 2.518282 3.239210 3.879440 4.394105 4.641885 4.865166 5.702454 6.816792 7.043457 5.115674 5.428243 7.861363 7.713999 9.407156 9.318420 4.576080 4.896685 10.266691 10.319424 2.601882 3.129460 0.000000 2.417555 2.093208 6.747222 7.856663 5.339462 9.227297 4.386552 10.340459 2.950806 11.682502 1.095971 3.240454 2.522023 4.396105 3.883053 4.644828 5.703889 4.868948 7.102104 6.882620 5.481161 5.207340 7.741433 7.990246 9.294778 9.537411 4.936484 4.601249 10.469746 10.221268 3.215123 2.663971 1.765343 0.000000 11.262969 13.888398 5.998238 4.677886 7.233230 3.471706 8.513136 2.159219 9.749883 1.094515 12.512304 14.506212 14.546240 15.821052 15.858650 16.459297 16.640101 16.714646 6.214297 6.129886 7.378869 7.294379 4.795242 4.854166 3.746819 3.766919 8.647519 8.593330 2.473968 2.472348 9.865055 9.820990 12.449160 12.481520 0.000000 10.396857 13.095517 5.221086 4.191847 6.593294 2.783398 7.688432 2.168681 9.036288 1.094649 11.783355 13.769932 13.656393 15.036199 14.929518 15.580760 15.912996 15.703333 5.453089 5.068217 6.980284 6.674020 4.349484 4.735327 2.550028 3.134747 7.824133 7.575127 3.066102 2.500238 9.326822 9.121376 11.860845 11.759307 1.772009 0.000000 10.480253 13.174003 5.257414 4.206969 6.652263 2.781608 7.759905 2.168481 9.112094 1.094743 11.868182 13.694248 13.883294 14.965039 15.142622 15.650016 15.700676 16.051065 5.191481 5.397780 6.812473 6.962324 4.704969 4.404329 3.095131 2.576965 7.694289 7.850562 2.504745 3.064119 9.230812 9.365446 11.816112 11.978422 1.772093 1.774735 0.000000 3.467376 2.070267 8.161953 9.394483 6.932892 10.661265 5.785956 11.887719 4.606289 13.156983 2.554549 1.083406 3.300896 2.175779 3.835116 3.396878 2.758266 5.323260 8.043433 8.503536 6.754923 7.313847 9.651736 9.294822 10.893954 10.621325 5.645510 6.284939 11.840597 12.061340 4.324248 5.130546 2.251412 3.519555 14.021531 13.376398 13.177581 0.000000 3.466582 2.070202 8.294002 9.539347 7.057084 10.780822 5.870453 11.994134 4.697620 13.234444 2.554725 3.300917 1.083442 3.835209 2.175811 3.396899 5.322948 2.758119 8.606932 8.193100 7.401723 6.932307 9.427346 9.832326 10.670120 11.072457 6.320457 5.740807 12.256218 11.869589 5.206278 4.476520 3.519519 2.255516 14.094499 13.169631 13.521930 4.140301 0.000000 6.241240 3.799011 11.509391 12.872432 10.343267 14.062535 8.989744 15.381786 7.863171 16.579477 5.277436 3.381887 3.381936 2.152839 2.152923 1.087366 2.716646 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2.182384 2.807855 2.800512 4.249984 4.225063 5.271152 6.985571 8.679619 8.901917 9.882848 10.085370 10.515372 10.662065 11.047353 0.000000 5.468283 8.166243 1.109590 2.179931 2.182487 2.808311 2.801788 4.250649 4.226331 5.272060 6.989779 8.921181 8.658339 10.100374 9.861383 10.511388 11.077015 10.623222 1.777163 0.000000 4.548725 6.897437 2.179537 2.802745 1.109502 4.244778 2.187941 5.270922 2.776039 6.674152 5.503144 7.492781 7.751217 8.844644 9.071986 9.539777 9.701012 10.125694 2.534488 3.095946 0.000000 4.550316 6.896785 2.179656 2.803875 1.109480 4.245923 2.188172 5.272672 2.776709 6.675903 5.507241 7.770310 7.468399 9.085923 8.820473 9.533866 10.154472 9.659050 3.095948 2.533977 1.779552 0.000000 6.958152 9.433338 2.181818 1.110078 2.805560 2.179373 4.248836 2.807362 5.240910 4.245900 8.053410 10.240934 10.008468 11.551115 11.338697 12.035295 12.544056 12.137320 3.096200 2.535471 3.128460 2.575482 0.000000 6.955660 9.432297 2.181698 1.110093 2.805020 2.179315 4.247604 2.806899 5.239373 4.245376 8.049218 10.030753 10.219377 11.360966 11.533514 12.038305 12.178813 12.509687 2.535527 3.096156 2.573647 3.129396 1.776745 0.000000 8.022313 10.718764 2.811297 2.182333 4.252318 1.110085 5.274100 2.179276 6.658526 2.799941 9.494425 11.440295 11.231654 12.637526 12.442839 13.086906 13.556118 13.179210 3.134694 2.583019 4.783552 4.441755 2.536086 3.096471 0.000000 8.019573 10.717308 2.810713 2.182271 4.251575 1.110077 5.272562 2.179298 6.656849 2.799722 9.490381 11.252032 11.419388 12.463418 12.619985 13.089067 13.218365 13.522228 2.581892 3.134503 4.440402 4.783903 3.096460 2.536275 1.776219 0.000000 2.970563 5.650786 2.802988 4.244041 2.183111 5.271089 1.107310 6.678310 2.179501 7.806045 4.576159 6.123683 6.445590 7.311867 7.592670 7.956432 8.129689 8.645558 2.572994 3.129824 2.537021 3.099729 4.781552 4.436854 5.454901 5.154883 0.000000 2.972142 5.649151 2.803607 4.245322 2.183240 5.272664 1.107333 6.680326 2.179606 7.808235 4.580248 6.459959 6.101237 7.601567 7.289065 7.948543 8.665754 8.092459 3.128765 2.575040 3.099674 2.537216 4.439478 4.781606 5.158059 5.454624 1.782010 0.000000 9.453673 11.986130 4.248126 2.806240 5.270780 2.178962 6.677179 1.109201 7.776978 2.181561 10.610863 12.585559 12.732029 13.900767 14.038083 14.565697 14.691966 14.959598 4.439975 4.782586 5.149257 5.449167 3.128938 2.575612 3.093440 2.533233 6.798838 7.029602 0.000000 9.456161 11.987624 4.248644 2.806489 5.271585 2.178983 6.678553 1.109196 7.778618 2.181620 10.614689 12.754211 12.564237 14.057137 13.879340 14.563922 14.996503 14.650670 4.782453 4.441066 5.447959 5.151876 2.576395 3.128642 2.533067 3.093465 7.028988 6.802356 1.774893 0.000000 2.481411 4.387149 4.258369 5.286982 2.821093 6.692454 2.194416 7.827491 1.104090 9.201979 2.986927 4.965908 5.366266 6.348435 6.676691 7.072251 7.261829 7.846655 4.445505 4.794154 2.594918 3.154982 5.471758 5.168518 7.048856 6.815805 2.534219 3.105383 7.744116 7.950076 0.000000 2.481492 4.383183 4.259949 5.289624 2.822641 6.695111 2.194693 7.830877 1.104099 9.205356 2.991694 5.379146 4.938981 6.682925 6.322034 7.061237 7.863961 7.221299 4.794381 4.447489 3.156280 2.597390 5.172838 5.473344 6.819547 7.049748 3.105458 2.533799 7.952185 7.749227 1.808317 0.000000 2.500868 2.120831 6.893199 8.001214 5.472127 9.395173 4.487406 10.556401 3.046286 11.925996 1.101219 2.595415 3.329145 3.986928 4.515217 4.746599 4.985077 5.842113 7.028251 7.258485 5.331359 5.630737 8.109742 7.903818 9.669794 9.497359 4.689716 5.027118 10.478746 10.635394 2.740982 3.291280 0.000000 2.499869 2.121212 6.882383 7.988299 5.457864 9.384678 4.477256 10.544475 3.030461 11.915915 1.101284 3.326716 2.599475 4.513624 3.989686 4.747071 5.839351 4.989237 7.244165 7.025414 5.608042 5.320962 7.894997 8.089664 9.493636 9.655642 5.014276 4.689699 10.617362 10.470590 3.263766 2.729241 1.803780 0.000000 11.472830 14.101441 6.093470 4.776585 7.351072 3.537420 8.657616 2.202653 9.897046 1.105051 12.770294 14.755708 14.734413 16.026712 16.006638 16.601921 16.853699 16.814616 6.259936 6.260868 7.450592 7.452572 4.932882 4.932271 3.815736 3.815599 8.774994 8.777354 2.528230 2.528250 10.018197 10.021915 12.751596 12.740611 0.000000 10.621968 13.314068 5.314332 4.282580 6.718047 2.842640 7.849357 2.198631 9.203394 1.106296 12.062389 14.014097 13.839636 15.222045 15.056413 15.696948 16.099970 15.775342 5.493708 5.197812 7.064267 6.837264 4.470137 4.811511 2.614804 3.163433 7.972834 7.772849 3.108462 2.548215 9.501477 9.333184 12.181253 12.039353 1.786073 0.000000 10.619673 13.312635 5.313858 4.282335 6.717328 2.842591 7.848114 2.198572 9.201915 1.106289 12.058913 13.859760 13.993000 15.076801 15.203699 15.698540 15.814872 16.064342 5.196398 5.494207 6.835029 7.065253 4.811758 4.469417 3.163792 2.614521 7.769378 7.973642 2.548021 3.108457 9.328667 9.503307 12.043786 12.167902 1.786092 1.785807 0.000000 3.495845 2.103233 8.376977 9.631564 7.144128 10.890653 5.925612 12.159935 4.778628 13.424382 2.610075 1.091890 3.358896 2.198273 3.906426 3.431853 2.792602 5.416939 8.258545 8.699635 7.013217 7.527022 9.918404 9.533453 11.143966 10.802337 5.756188 6.372230 12.078360 12.384801 4.525384 5.295716 2.313152 3.596801 14.316231 13.670441 13.391648 0.000000 3.474146 2.103120 8.338091 9.591455 7.104357 10.851644 5.889279 12.120300 4.742789 13.385769 2.608966 3.358770 1.091882 3.906398 2.198331 3.431925 5.416916 2.792741 8.662584 8.220529 7.488705 6.970526 9.493015 9.877713 10.765056 11.105155 6.341514 5.718609 12.343874 12.039244 5.265219 4.481419 3.600849 2.320581 14.277185 13.354786 13.631645 4.204478 0.000000 6.165632 3.866687 11.521812 12.923170 10.396862 14.086184 8.971614 15.470868 7.934782 16.649837 5.354706 3.412238 3.412230 2.174880 2.174951 1.096287 2.770473 2.770548 11.498114 11.492855 10.604003 10.596748 13.084721 13.088884 14.065750 14.068995 8.942984 8.933595 15.605319 15.602552 8.150895 8.138401 5.822596 5.823072 17.614663 16.674106 16.676651 4.350496 4.350597 0.000000 6.173548 4.456149 11.191648 12.594837 10.174817 13.678802 8.761975 15.071574 7.884133 16.189154 5.684411 3.274646 4.836263 2.165821 4.216943 2.872219 1.104687 5.317002 10.918232 11.335159 10.196399 10.640704 12.974152 12.611190 13.799452 13.458220 8.411502 8.944930 15.081211 15.386402 7.854063 8.429048 5.774299 6.549464 17.162930 16.333088 16.044079 3.569132 5.910175 2.810667 0.000000 6.678155 4.445077 11.821171 13.135316 10.639681 14.346145 9.331210 15.661267 8.222794 16.882375 5.687510 3.261815 4.839738 2.166856 4.231585 2.889147 1.104869 5.339849 11.651389 12.046116 10.560149 10.993318 13.422965 13.069482 14.535230 14.208957 9.115317 9.613731 15.601996 15.899662 8.064171 8.629772 5.616469 6.413338 17.803960 17.084000 16.805537 3.553399 5.918332 2.840058 1.777489 0.000000 5.679482 4.024044 10.502962 11.802534 9.391643 12.966775 8.115663 14.275462 7.124368 15.463031 4.971931 2.650709 4.841268 2.180040 4.659838 3.480753 1.101767 6.021434 10.232907 10.807600 9.240066 9.872193 12.187984 11.681057 13.217773 12.751404 7.763006 8.505908 14.171238 14.592153 6.867093 7.706877 4.738661 5.898755 16.383071 15.714608 15.322059 2.447758 5.894579 3.839449 1.783132 1.783737 0.000000 5.656914 4.024050 10.451481 11.748448 9.341729 12.912392 8.071585 14.219618 7.084814 15.407379 4.971123 4.841211 2.650677 4.659743 2.179994 3.480724 6.021327 1.101767 10.761392 10.178057 9.827789 9.183019 11.623249 12.136759 12.695459 13.166519 8.471309 7.712119 14.537862 14.113140 7.676967 6.814898 5.903118 4.745152 16.326555 15.265487 15.661309 5.894591 2.447988 3.839412 6.266469 6.294545 6.838912 0.000000 6.164043 4.458259 11.162641 12.563692 10.146598 13.647668 8.738111 15.039115 7.862769 16.157024 5.687164 4.836892 3.277011 4.215505 2.165917 2.869826 5.314292 1.104649 11.311927 10.885079 10.618503 10.160356 12.575582 12.946317 13.424817 13.771979 8.931160 8.379756 15.355966 15.045771 8.417986 7.819463 6.552472 5.783948 17.129988 16.010309 16.303888 5.911137 3.572884 2.805920 5.276230 5.588670 6.265609 1.783188 0.000000 6.662613 4.442867 11.784580 13.095757 10.603464 14.306904 9.300374 15.620041 8.193880 16.841727 5.683702 4.839125 3.259234 4.233065 2.166775 2.891730 5.342692 1.104913 12.016374 11.610593 10.963290 10.514911 13.024464 13.386898 14.167332 14.500563 9.594080 9.076805 15.860629 15.556965 8.611536 8.020460 6.414825 5.613420 17.762101 16.763155 17.046995 5.917438 3.549825 2.845085 5.596794 5.329425 6.295771 1.783689 1.777492 0.000000 1.2514908 0.0705928 0.0686303 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= 217 217 217 218 218 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 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= 14196 NPrTT= 69096 LenC2= 10249 LenP2D= 31140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.55D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 217 218 218 218 218 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1077.61285507272 -1077.33057937662 0.282275696104 -1077.90816359807 -0.577584221455 -1078.04143077989 -0.133267181823 -1078.04506606978 -0.003635289883 -1078.05176279917 -0.006696729393 -1078.05208378921 -0.000320990039 -1078.05221410200 -0.000130312793 -1078.05221764983 -0.000003547824 -1078.05258800065 -0.000370350822 -1078.05258844176 -0.000000441106 -1078.05258842197 0.000000019787 -1078.05258852665 -0.000000104680 -1078.05258853372 -0.000000007075 -1078.05258853410 -0.000000000376 -1078.05258853413 -0.000000000031 -1078.05258853409 0.000000000039 -1078.05258853 17 1.074622617286e+03 -5.150531102090e+03 1.675194283984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.33559607e+00 -2.53513360e-02 -8.45941146e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011835124 0.001116977 0.045261804 0.044592595 0.001225277 -0.013621661 0.001962197 0.000210665 -0.001631840 -0.004568193 0.000589841 0.002717031 0.000483764 -0.000574539 0.002988382 -0.003528656 -0.000037577 -0.008341457 -0.001982085 -0.000281501 0.000310876 0.000038544 -0.000219243 0.005321593 0.014444395 -0.000570144 -0.016248951 0.006182636 -0.000246910 -0.001534018 -0.003989592 0.000089287 -0.027876498 -0.007844698 -0.024739365 0.004093052 -0.008951458 0.024412415 0.004095303 -0.008078783 -0.018507762 0.004260110 -0.009356604 0.018093727 0.004427121 -0.006678016 -0.000063397 0.001303412 0.002206549 -0.007235601 0.003659230 0.001854634 0.007020107 0.003955774 -0.000746526 -0.005828556 0.005473012 -0.000003259 0.006041029 0.005337001 0.000128896 -0.006124281 -0.005314349 0.000868448 0.005848968 -0.005335353 0.000891570 0.005841588 -0.005657669 0.000779626 -0.006214895 -0.005261837 0.000213091 0.006036563 0.005285368 0.000835707 -0.005767742 0.005554985 -0.000637228 -0.004555441 0.004476919 -0.000494143 0.004858834 0.004120897 -0.000839878 -0.005805332 -0.005517172 -0.001746143 0.005361108 -0.005719510 0.000858011 -0.005906405 -0.004198459 0.001155046 0.005417076 -0.004631040 0.000648200 -0.004319242 -0.003225845 -0.000268221 0.004294726 -0.003385609 0.007608573 0.000285480 -0.001612510 0.000693797 0.005519307 0.004682242 0.001283267 -0.005038159 0.005000786 0.002781120 -0.004372748 -0.000072725 0.002560360 0.004501076 -0.000109037 -0.004526727 -0.000098530 0.002051411 -0.004968092 -0.000555284 0.002309416 -0.005336509 -0.003916375 -0.003844564 0.001907635 -0.005132057 -0.000889054 0.001718695 0.005287634 -0.000866978 -0.004929469 0.000306389 0.002151620 -0.005387952 0.003753014 -0.003941210 0.045261804 0.008358428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1078.06963096852 -1078.06978291096 -0.000151942441 -1078.07034871691 -0.000565805953 -1078.07034907823 -0.000000361317 -1078.07034908517 -0.000000006943 -1078.07034925053 -0.000000165355 -1078.07034926306 -0.000000012530 -1078.07034926356 -0.000000000501 -1078.07034926363 -0.000000000077 -1078.07034926360 0.000000000035 -1078.07034926 10 1.073280891726e+03 -5.109030164382e+03 1.655466571111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.207896 -14.263924 -10.121602 -10.121527 -10.116043 -10.096191 -10.096178 -10.083831 -10.039062 -10.032159 -10.032143 -9.994394 -9.975194 -9.958727 -9.947578 -9.938994 -9.935534 -9.922336 -7.808496 -5.832729 -5.827170 -5.816698 -1.098109 -0.933844 -0.896220 -0.862072 -0.823167 -0.813070 -0.788397 -0.780772 -0.762649 -0.736487 -0.714615 -0.707593 -0.685271 -0.645050 -0.640048 -0.631895 -0.613338 -0.598566 -0.583125 -0.568023 -0.562293 -0.556272 -0.541380 -0.538377 -0.522408 -0.519194 -0.510040 -0.501789 -0.490026 -0.483140 -0.483093 -0.473715 -0.467432 -0.460222 -0.455291 -0.437663 -0.422518 -0.420371 -0.414453 -0.402856 -0.399434 -0.390195 -0.384656 -0.383845 -0.364094 -0.356746 -0.341434 -0.333340 -0.324004 -0.321950 -0.318319 -0.255520 -0.210759 -0.138702 -0.107962 -0.095185 -0.082485 -0.053674 -0.040681 -0.038288 -0.017457 -0.016023 -0.002945 -0.001819 0.003780 0.015692 0.016292 0.022449 0.029319 0.037345 0.038481 0.041759 0.043548 0.049877 0.051596 0.055925 0.067020 0.076948 0.078180 0.080351 0.084041 0.090431 0.097162 0.098193 0.099387 0.106900 0.108273 0.110899 0.115596 0.122725 0.123605 0.126954 0.130259 0.131601 0.140226 0.142621 0.144907 0.150559 0.151362 0.154537 0.170064 0.173141 0.174616 0.178081 0.178644 0.188144 0.193290 0.200933 0.202295 0.205646 0.212991 0.229119 0.230385 0.234744 0.236398 0.239791 0.240315 0.243463 0.248306 0.250212 0.262870 0.263847 0.274458 0.288942 0.296456 0.297290 0.306142 0.309560 0.311730 0.312776 0.341338 0.353707 0.360634 0.378701 0.390925 0.410285 0.414065 0.427045 0.429169 0.442215 0.450623 0.456377 0.461495 0.472946 0.481411 0.488926 0.497049 0.510192 0.536495 0.555732 0.616588 0.631101 0.636696 0.701581 0.705058 0.737752 0.760942 0.779743 0.781144 0.788910 0.811536 0.819834 0.825400 0.829174 0.849944 0.866327 0.877802 0.888266 0.899776 0.905015 0.925224 0.928548 0.944976 0.945995 0.947333 0.950210 0.951234 0.977250 0.992077 1.023541 1.039427 1.040932 1.047226 1.048471 1.065463 1.090765 1.099385 1.103181 1.103744 1.118999 1.138166 1.143492 1.153086 1.170306 1.171704 1.175823 1.244426 1.314676 1.342204 1.458474 5.023871 5.033112 5.157240 7.259524 22.158046 22.337130 22.371626 22.406588 22.446130 22.465649 22.469660 22.491151 22.511300 22.513251 22.545262 22.570929 22.572925 22.596993 22.617924 22.627733 31.274425 191.497626 121.096244 22.045549 15.954021 15.954358 15.957371 15.955472 15.955452 15.953518 15.957376 15.955409 15.955498 15.957845 15.958142 15.958089 15.958118 15.958310 15.958874 15.957649 18.393206 17.452351 17.460585 17.474596 1.922830 1.565357 1.637957 1.722610 1.428187 1.543028 1.446939 1.443010 1.544621 1.509945 1.574532 1.551205 1.617887 1.477116 1.228948 1.363499 1.320247 1.414382 1.319213 1.383420 1.240629 1.216579 1.315087 1.121778 0.930059 1.114472 0.959457 1.200353 1.331010 1.158043 1.067602 1.284340 1.263069 1.246209 0.916736 1.298785 0.992991 1.213208 1.287750 1.564823 1.224647 1.046474 1.244597 1.360444 1.053363 1.174556 1.055312 1.199252 1.027409 1.451499 1.836948 1.665470 1.527453 1.816202 2.070653 1.929401 1.656376 1.416117 1.497817 1.123977 1.239126 1.272033 1.468661 1.507861 1.000873 1.175597 1.168334 1.255971 1.161591 1.019777 1.009276 0.920513 0.929059 1.078409 1.195210 1.221792 1.179493 1.054758 1.053728 1.428091 0.925371 1.268403 1.242147 1.585709 1.004130 1.371997 1.308509 1.308457 1.419049 1.414792 1.179304 1.403683 1.515423 1.026168 1.033223 1.338415 1.266429 1.348141 1.207056 1.328171 1.455092 1.387352 1.458440 1.885962 1.323406 1.652741 1.540297 1.244544 1.419873 1.878297 1.746556 1.204514 1.735801 1.273274 1.546202 1.653196 1.741802 1.944609 1.239001 1.766706 1.250706 2.057578 1.647861 1.998159 1.442948 2.049508 1.447364 1.663121 2.221107 1.672751 1.891453 2.253054 1.428108 2.316513 2.430607 2.298301 3.211584 1.529346 2.445540 2.559702 2.512694 2.143677 2.290728 1.176148 2.643444 2.225952 2.230282 2.252173 2.453217 1.883368 2.491244 2.186293 2.323252 2.402981 2.586536 2.646101 3.061969 3.060352 3.054974 2.898158 2.914353 2.858542 3.059111 2.896118 3.086319 2.828414 3.119573 3.131782 2.474497 3.168564 2.505107 3.018533 2.734604 2.565217 2.544289 3.095987 3.048316 2.599183 2.487535 2.691392 2.589656 2.634249 2.611576 2.579569 2.824808 2.575148 2.544999 2.644311 2.544526 2.607094 2.643287 2.673085 2.835582 2.662643 2.653782 2.774933 2.663072 3.649662 2.726901 2.799583 13.880587 13.836917 13.869493 29.717044 57.406421 57.410665 57.397579 57.410739 57.404022 57.405826 57.413143 57.395544 57.410127 57.383056 57.402824 57.386028 57.391216 57.384506 57.378680 57.370666 80.071682 495.158019 1.073280891726D+03 PT4026.500S 2017-05-16T05:37:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.315072 0.025945 -0.387867 -0.383592 -0.381787 -0.364822 -0.359396 -0.366744 -0.726299 -0.697395 -0.704128 -0.307322 -0.306849 0.430705 0.430098 -0.392908 -0.774639 -0.774393 0.204146 0.200800 0.203799 0.205720 0.195059 0.201392 0.194657 0.199619 0.231378 0.232172 0.203174 0.201342 0.280543 0.281042 0.294023 0.296906 0.223977 0.212353 0.213137 0.304404 0.304992 0.294685 0.257862 0.270121 0.245429 0.245882 0.257426 0.270280 1.00000 -10.09619 -10.09618 -10.08383 -10.03906 -10.03216 -10.03214 -9.99439 -9.97519 -9.95873 -9.94758 -9.93899 -9.93553 -9.92234 -7.80850 -5.83273 -5.82717 -5.81670 -1.09811 -0.93384 -0.89622 -0.86207 -0.82317 -0.81307 -0.78840 -0.78077 -0.76265 -0.73649 -0.71462 -0.70759 -0.68527 -0.64505 -0.64005 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0.39093 0.41029 0.41407 0.42705 0.42917 0.44221 0.45062 0.45638 0.46149 0.47295 0.48141 0.48893 0.49705 0.51019 0.53650 0.55573 0.61659 0.63110 0.63670 0.70158 0.70506 0.73775 0.76094 0.77974 0.78114 0.78891 0.81154 0.81983 0.82540 0.82917 0.84994 0.86633 0.87780 0.88827 0.89978 0.90501 0.92522 0.92855 0.94498 0.94599 0.94733 0.95021 0.95123 0.97725 0.99208 1.02354 1.03943 1.04093 1.04723 1.04847 1.06546 1.09077 1.09938 1.10318 1.10374 1.11900 1.13817 1.14349 1.15309 1.17031 1.17170 1.17582 1.24443 1.31468 1.34220 1.45847 5.02387 5.03311 5.15724 7.25952 22.15805 22.33713 22.37163 22.40659 22.44613 22.46565 22.46966 22.49115 22.51130 22.51325 22.54526 22.57093 22.57293 22.59699 22.61792 22.62773 31.27442 191.49763 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 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-0.00070 -0.02676 -0.01345 0.00035 0.00049 0.00032 0.00608 -0.00520 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22728 0.97848 1.00794 1.08339 0.87146 1.78816 1.81306 1.79273 0.21278 0.20869 0.21236 0.56400 0.88662 0.61998 0.33704 0.93083 0.49208 1.15931 0.83094 0.84802 0.66191 1.00698 1.01582 1.03716 0.11695 0.02305 0.33323 1.17431 0.81422 0.72386 0.62342 0.85507 0.92027 0.87693 0.04882 0.20545 0.13571 1.17431 0.81422 0.72386 0.62091 0.85566 0.91699 0.87961 0.04634 0.19815 0.14152 1.17431 0.81422 0.72461 0.62492 0.84504 0.92248 0.88240 0.04637 0.19588 0.13874 1.17432 0.81424 0.72480 0.61415 0.85760 0.91625 0.87646 0.04007 0.19880 0.13676 1.17429 0.81423 0.72300 0.63021 0.83866 0.93860 0.88153 0.03805 0.18931 0.12390 1.17431 0.81428 0.72434 0.60872 0.85157 0.91800 0.88024 0.05017 0.19562 0.13861 1.17440 0.81412 0.72338 0.79167 0.77879 0.95635 0.88063 0.08507 0.31975 0.14820 1.17426 0.81436 0.72472 0.68599 0.88716 0.91784 0.89604 0.17215 0.22776 0.19069 1.17436 0.81419 0.72508 0.82525 0.72610 1.00539 0.88637 0.03246 0.30998 0.14221 1.17440 0.81403 0.76757 0.51701 0.91433 0.86792 0.80185 0.09094 0.15860 0.18341 1.17440 0.81403 0.76757 0.51731 0.91568 0.86671 0.80170 0.09080 0.15785 0.18319 1.17444 0.81398 0.76493 0.38768 0.87556 0.93755 0.75820 -0.11185 -0.17297 0.14171 1.17444 0.81398 0.76495 0.38765 0.87554 0.93765 0.75812 -0.11278 -0.17204 0.14179 1.17443 0.81391 0.76034 0.59851 0.92335 0.91656 0.75562 0.22203 -0.00804 0.19830 1.17415 0.81434 0.72241 0.75268 0.93425 0.86871 0.94452 0.20968 0.13525 0.21688 1.17415 0.81434 0.72241 0.75268 0.93496 0.86798 0.94455 0.21053 0.13447 0.21684 0.51311 0.28835 0.51311 0.28827 0.51282 0.28757 0.51283 0.28744 0.51330 0.29388 0.51329 0.29399 0.51327 0.29591 0.51327 0.29595 0.51094 0.26181 0.51096 0.26188 0.51398 0.28981 0.51398 0.28978 0.51031 0.21631 0.51033 0.21622 0.50733 0.20322 0.50720 0.20283 0.51084 0.26678 0.51069 0.27854 0.51069 0.27854 0.50866 0.19442 0.50863 0.19373 0.50851 0.20850 0.50238 0.23240 0.50238 0.23336 0.50752 0.24890 0.50752 0.24888 0.50242 0.23250 0.50234 0.23330 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.232019 -0.033377 -0.378063 -0.371560 -0.368961 -0.353431 -0.351783 -0.355863 -0.672375 -0.690962 -0.641386 -0.290067 -0.289236 0.430785 0.430713 -0.355010 -0.772877 -0.772908 0.198538 0.198617 0.199609 0.199730 0.192823 0.192725 0.190826 0.190781 0.227256 0.227164 0.196217 0.196243 0.273377 0.273449 0.289451 0.289972 0.222375 0.210770 0.210765 0.296924 0.297642 0.282991 0.265222 0.264257 0.243575 0.243606 0.265082 0.264356 1.00000 -6.41001689e+00 -3.96749726e-02 -8.21883433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.2926 -0.1008 -2.0890 16.4263 -1.7085 -99.3053 -114.2163 0.5425 -4.1889 0.0836 70.0349 -27.5619 -42.4729 0.5425 -4.1889 0.0836 -599.9970 1.5064 -0.3886 -111.0062 -1.7464 51.9136 -38.4203 0.7904 0.3634 0.0448 -15259.2869 -869.6537 -426.5950 -19.1543 -480.9923 -31.2628 -0.7636 -47.3755 -0.9933 -2909.5195 -3301.9954 -219.5728 -1.7557 -30.5725 -12.5086 0 -1078.0703493 7.581E-9 5.328E-6 52.0692248,-20.4916294,-31.5775954,0.4033521,-3.1143317,0.0621447 C01 [X(C16H28N1S1)] -6.7771409 -0.0249214 -0.8115678 @ 0.000019913 -0.000002405 0.000008033 0.000017563 0.000012463 -0.000001417 -0.000003485 0.000000501 0.000002440 0.000002157 -0.000000626 -0.000001516 0.000005345 0.000000249 -0.000003522 -0.000001986 0.000000562 0.000007348 -0.000005290 -0.000000385 0.000002986 -0.000000727 -0.000000535 -0.000006322 -0.000006594 -0.000000569 0.000001441 -0.000000978 0.000000499 0.000003797 -0.000043678 -0.000003708 -0.000003835 0.000009189 0.000002730 -0.000001674 0.000007009 -0.000009794 -0.000008938 -0.000001739 -0.000000255 -0.000001438 -0.000005548 -0.000000307 0.000000377 -0.000008385 0.000002115 -0.000000925 -0.000000366 0.000001746 -0.000005960 -0.000002733 -0.000003901 -0.000005516 -0.000000288 -0.000000963 -0.000000105 -0.000000331 -0.000000415 0.000000544 -0.000000751 0.000001250 0.000001535 -0.000000619 -0.000000585 0.000001937 0.000000247 -0.000000222 0.000001798 0.000000558 0.000000463 0.000001682 -0.000000582 -0.000001188 -0.000000662 -0.000000353 -0.000000585 -0.000000876 0.000001097 -0.000000800 -0.000000537 0.000001625 0.000000234 -0.000000515 0.000000521 0.000000322 0.000002801 0.000000560 -0.000000731 0.000003436 0.000001118 0.000001161 -0.000000420 0.000000861 -0.000001497 0.000000014 0.000004865 0.000002369 -0.000002083 0.000002342 0.000000723 0.000005780 -0.000000798 -0.000000276 0.000001374 -0.000000010 -0.000001205 0.000000757 0.000000373 -0.000000648 0.000000625 -0.000001199 -0.000001070 -0.000002577 -0.000003018 0.000002900 -0.000001185 0.000006122 0.000000049 -0.000000444 0.000000637 -0.000003068 -0.000002245 0.000000884 0.000000638 0.000000109 0.000000896 -0.000001345 -0.000000475 0.000001088 0.000002585 0.000000904 0.000003059 0.000003541 0.000000006 0.000001430 -0.000000016 0.000003464 238.24289999999985 AuxInfo=1/0/N:10,17,18,8,6,4,3,5,7,9,16,12,13,11,14,15,2,1/E:(2,3)(12,13)(15,16)/CRV:11.3,12.3,13.3,15.3,16.3/rA:46SNCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s2;s2;s12;s13;s14s15;s14;s15;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s10;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000051140 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H28NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.24289999999985 1 1 AuxInfo=1/0/N:10,17,18,8,6,4,3,5,7,9,16,12,13,11,14,15,2,1/E:(2,3)(12,13)(15,16)/CRV:11.3,12.3,13.3,15.3,16.3/rA:46SNCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s2;s2;s12;s13;s14s15;s14;s15;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s10;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9456.inp" -scrdir="/scratch/" chk=000051140-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051140 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000046 0.000007 0.086458 0.025488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.422944e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1302.2123383178 244 556 244 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 0 238.24289999999985 AuxInfo=1/0/N:10,17,18,8,6,4,3,5,7,9,16,12,13,11,14,15,2,1/E:(2,3)(12,13)(15,16)/CRV:11.3,12.3,13.3,15.3,16.3/rA:46SNCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s2;s2;s12;s13;s14s15;s14;s15;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s10;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753674 0.000000 5.383949 8.052325 0.000000 6.758384 9.337451 1.545707 0.000000 4.239206 6.764843 1.546257 2.576154 0.000000 7.961721 10.628788 2.579642 1.545456 3.959949 0.000000 2.815417 5.485598 2.573338 3.957218 1.550095 5.152976 0.000000 9.313574 11.915830 3.962698 2.580170 5.156320 1.546081 6.500199 0.000000 1.912468 4.227337 3.931759 5.122666 2.546528 6.472008 1.537875 7.702813 0.000000 10.535266 13.201662 5.154269 3.958157 6.498081 2.574630 7.727597 1.543698 9.030131 0.000000 1.895648 1.489085 6.791203 7.994054 5.419583 9.345674 4.274620 10.573203 2.876705 11.906497 0.000000 3.489876 1.375404 8.721144 10.025646 7.483924 11.281660 6.182342 12.585607 5.007373 13.844220 2.471812 0.000000 3.477852 1.375454 8.700182 10.003977 7.462580 11.260514 6.162832 12.564072 4.988168 13.823191 2.471312 2.399714 0.000000 4.668487 2.421551 9.966462 11.319064 8.788871 12.527490 7.423710 13.870701 6.326632 15.089569 3.777590 1.408167 2.816801 0.000000 4.659399 2.421532 9.947709 11.299390 8.770229 12.508017 7.407115 13.850681 6.311027 15.069841 3.777202 2.816797 1.408091 2.480099 0.000000 5.132524 2.770402 10.509285 11.888041 9.347451 13.081928 7.946876 14.446017 6.865391 15.651576 4.258498 2.416900 2.416900 1.419292 1.419362 0.000000 5.776851 3.804416 10.869613 12.216126 9.746173 13.384030 8.399444 14.726965 7.378431 15.913890 5.006008 2.536785 4.327988 1.511337 3.872009 2.562368 0.000000 5.761980 3.804389 10.834436 12.178764 9.711704 13.346743 8.369463 14.688334 7.350987 15.875625 5.005421 4.327971 2.536703 3.871983 1.511323 2.562416 5.124083 0.000000 5.465678 8.165631 1.109583 2.179884 2.182385 2.807855 2.800512 4.249984 4.225063 5.271152 6.985571 8.679619 8.901916 9.882848 10.085369 10.515372 10.662065 11.047353 0.000000 5.468283 8.166243 1.109591 2.179931 2.182487 2.808311 2.801788 4.250650 4.226332 5.272060 6.989780 8.921181 8.658339 10.100373 9.861382 10.511388 11.077016 10.623222 1.777163 0.000000 4.548725 6.897437 2.179536 2.802745 1.109502 4.244778 2.187941 5.270922 2.776040 6.674152 5.503145 7.492781 7.751217 8.844644 9.071985 9.539777 9.701012 10.125694 2.534488 3.095946 0.000000 4.550316 6.896785 2.179655 2.803874 1.109479 4.245923 2.188172 5.272672 2.776709 6.675903 5.507241 7.770311 7.468399 9.085923 8.820473 9.533866 10.154473 9.659050 3.095947 2.533977 1.779552 0.000000 6.958151 9.433338 2.181818 1.110077 2.805559 2.179373 4.248836 2.807362 5.240909 4.245900 8.053410 10.240934 10.008467 11.551115 11.338696 12.035295 12.544056 12.137320 3.096200 2.535471 3.128459 2.575481 0.000000 6.955660 9.432298 2.181697 1.110093 2.805020 2.179315 4.247604 2.806899 5.239374 4.245376 8.049219 10.030753 10.219377 11.360966 11.533514 12.038306 12.178814 12.509687 2.535527 3.096156 2.573647 3.129396 1.776744 0.000000 8.022312 10.718765 2.811298 2.182333 4.252318 1.110086 5.274100 2.179276 6.658526 2.799941 9.494425 11.440295 11.231654 12.637526 12.442838 13.086907 13.556118 13.179210 3.134694 2.583019 4.783552 4.441755 2.536085 3.096470 0.000000 8.019572 10.717308 2.810712 2.182272 4.251575 1.110077 5.272562 2.179299 6.656850 2.799722 9.490381 11.252032 11.419388 12.463418 12.619984 13.089067 13.218365 13.522228 2.581892 3.134504 4.440402 4.783903 3.096460 2.536275 1.776219 0.000000 2.970564 5.650787 2.802988 4.244040 2.183112 5.271089 1.107311 6.678310 2.179502 7.806044 4.576159 6.123683 6.445590 7.311868 7.592670 7.956433 8.129690 8.645559 2.572993 3.129824 2.537021 3.099729 4.781551 4.436854 5.454900 5.154883 0.000000 2.972142 5.649151 2.803607 4.245322 2.183241 5.272665 1.107333 6.680327 2.179606 7.808235 4.580248 6.459959 6.101236 7.601566 7.289064 7.948543 8.665755 8.092459 3.128765 2.575040 3.099674 2.537216 4.439478 4.781606 5.158059 5.454624 1.782011 0.000000 9.453672 11.986130 4.248126 2.806240 5.270780 2.178962 6.677179 1.109201 7.776979 2.181560 10.610863 12.585559 12.732029 13.900767 14.038082 14.565698 14.691966 14.959597 4.439975 4.782586 5.149257 5.449167 3.128938 2.575612 3.093440 2.533233 6.798837 7.029602 0.000000 9.456161 11.987625 4.248644 2.806489 5.271584 2.178984 6.678553 1.109196 7.778619 2.181620 10.614690 12.754212 12.564237 14.057137 13.879340 14.563923 14.996503 14.650670 4.782453 4.441066 5.447960 5.151876 2.576395 3.128641 2.533068 3.093466 7.028988 6.802357 1.774892 0.000000 2.481411 4.387149 4.258369 5.286981 2.821094 6.692455 2.194416 7.827491 1.104089 9.201978 2.986928 4.965909 5.366266 6.348435 6.676690 7.072251 7.261829 7.846655 4.445505 4.794154 2.594918 3.154981 5.471758 5.168518 7.048856 6.815805 2.534219 3.105383 7.744116 7.950076 0.000000 2.481492 4.383183 4.259949 5.289624 2.822642 6.695112 2.194694 7.830877 1.104099 9.205356 2.991694 5.379146 4.938980 6.682925 6.322033 7.061237 7.863961 7.221298 4.794381 4.447490 3.156280 2.597390 5.172838 5.473345 6.819547 7.049749 3.105459 2.533800 7.952186 7.749228 1.808317 0.000000 2.500868 2.120831 6.893199 8.001213 5.472127 9.395173 4.487406 10.556401 3.046286 11.925996 1.101219 2.595416 3.329146 3.986928 4.515217 4.746600 4.985078 5.842113 7.028251 7.258485 5.331359 5.630737 8.109742 7.903818 9.669794 9.497358 4.689716 5.027118 10.478746 10.635394 2.740982 3.291280 0.000000 2.499870 2.121212 6.882383 7.988299 5.457865 9.384679 4.477256 10.544476 3.030461 11.915915 1.101284 3.326715 2.599475 4.513624 3.989685 4.747071 5.839351 4.989237 7.244165 7.025414 5.608042 5.320962 7.894998 8.089664 9.493636 9.655642 5.014276 4.689699 10.617362 10.470591 3.263766 2.729241 1.803780 0.000000 11.472829 14.101441 6.093470 4.776585 7.351071 3.537420 8.657616 2.202653 9.897046 1.105051 12.770294 14.755708 14.734413 16.026712 16.006637 16.601920 16.853699 16.814615 6.259936 6.260867 7.450592 7.452572 4.932882 4.932270 3.815736 3.815599 8.774993 8.777354 2.528229 2.528250 10.018197 10.021915 12.751596 12.740612 0.000000 10.621967 13.314068 5.314332 4.282580 6.718047 2.842639 7.849356 2.198631 9.203394 1.106295 12.062389 14.014097 13.839636 15.222044 15.056412 15.696948 16.099970 15.775342 5.493708 5.197812 7.064267 6.837264 4.470137 4.811510 2.614803 3.163433 7.972834 7.772849 3.108461 2.548215 9.501476 9.333184 12.181253 12.039353 1.786073 0.000000 10.619673 13.312635 5.313859 4.282335 6.717328 2.842591 7.848114 2.198572 9.201916 1.106289 12.058914 13.859760 13.993000 15.076801 15.203699 15.698541 15.814872 16.064342 5.196398 5.494207 6.835029 7.065253 4.811759 4.469417 3.163793 2.614522 7.769378 7.973642 2.548020 3.108458 9.328666 9.503308 12.043786 12.167903 1.786092 1.785807 0.000000 3.495845 2.103233 8.376977 9.631564 7.144128 10.890653 5.925613 12.159936 4.778628 13.424382 2.610076 1.091891 3.358896 2.198273 3.906426 3.431853 2.792602 5.416939 8.258545 8.699636 7.013218 7.527022 9.918403 9.533454 11.143967 10.802337 5.756189 6.372231 12.078360 12.384802 4.525384 5.295716 2.313152 3.596801 14.316231 13.670441 13.391648 0.000000 3.474146 2.103120 8.338091 9.591454 7.104357 10.851644 5.889279 12.120300 4.742789 13.385768 2.608966 3.358770 1.091882 3.906398 2.198331 3.431925 5.416917 2.792742 8.662584 8.220528 7.488705 6.970525 9.493014 9.877713 10.765056 11.105154 6.341514 5.718608 12.343874 12.039243 5.265219 4.481418 3.600849 2.320580 14.277184 13.354786 13.631645 4.204478 0.000000 6.165633 3.866687 11.521812 12.923169 10.396863 14.086185 8.971614 15.470868 7.934782 16.649837 5.354706 3.412238 3.412230 2.174879 2.174952 1.096287 2.770473 2.770548 11.498113 11.492855 10.604003 10.596748 13.084721 13.088884 14.065750 14.068995 8.942985 8.933595 15.605319 15.602552 8.150895 8.138401 5.822596 5.823072 17.614663 16.674106 16.676652 4.350496 4.350598 0.000000 6.173548 4.456148 11.191648 12.594837 10.174818 13.678803 8.761975 15.071574 7.884132 16.189154 5.684411 3.274646 4.836263 2.165820 4.216943 2.872219 1.104686 5.317001 10.918232 11.335159 10.196399 10.640704 12.974152 12.611190 13.799452 13.458220 8.411503 8.944930 15.081211 15.386402 7.854063 8.429048 5.774299 6.549464 17.162930 16.333088 16.044079 3.569132 5.910175 2.810667 0.000000 6.678155 4.445076 11.821170 13.135315 10.639682 14.346145 9.331210 15.661267 8.222793 16.882374 5.687510 3.261814 4.839738 2.166856 4.231585 2.889147 1.104868 5.339848 11.651389 12.046116 10.560149 10.993318 13.422964 13.069482 14.535230 14.208957 9.115317 9.613731 15.601996 15.899662 8.064171 8.629771 5.616469 6.413338 17.803959 17.084000 16.805537 3.553398 5.918332 2.840058 1.777488 0.000000 5.679483 4.024044 10.502962 11.802534 9.391644 12.966775 8.115663 14.275463 7.124369 15.463031 4.971931 2.650709 4.841269 2.180041 4.659839 3.480754 1.101767 6.021434 10.232907 10.807600 9.240066 9.872194 12.187984 11.681057 13.217774 12.751404 7.763007 8.505908 14.171238 14.592153 6.867094 7.706878 4.738662 5.898755 16.383071 15.714608 15.322059 2.447758 5.894580 3.839449 1.783132 1.783737 0.000000 5.656914 4.024051 10.451482 11.748448 9.341730 12.912392 8.071585 14.219618 7.084814 15.407379 4.971123 4.841211 2.650676 4.659743 2.179994 3.480723 6.021328 1.101767 10.761391 10.178057 9.827789 9.183019 11.623249 12.136760 12.695459 13.166519 8.471310 7.712119 14.537862 14.113140 7.676967 6.814898 5.903118 4.745152 16.326554 15.265487 15.661309 5.894591 2.447989 3.839412 6.266468 6.294545 6.838912 0.000000 6.164044 4.458259 11.162642 12.563692 10.146599 13.647669 8.738111 15.039116 7.862768 16.157024 5.687164 4.836891 3.277011 4.215505 2.165917 2.869825 5.314292 1.104649 11.311926 10.885079 10.618504 10.160357 12.575582 12.946318 13.424817 13.771979 8.931160 8.379756 15.355966 15.045771 8.417987 7.819463 6.552472 5.783948 17.129988 16.010309 16.303889 5.911136 3.572884 2.805920 5.276229 5.588669 6.265609 1.783188 0.000000 6.662613 4.442867 11.784580 13.095757 10.603465 14.306905 9.300375 15.620042 8.193880 16.841727 5.683702 4.839125 3.259234 4.233065 2.166776 2.891730 5.342693 1.104913 12.016374 11.610593 10.963291 10.514912 13.024464 13.386899 14.167332 14.500563 9.594081 9.076806 15.860630 15.556966 8.611536 8.020460 6.414826 5.613420 17.762101 16.763155 17.046996 5.917438 3.549826 2.845086 5.596794 5.329425 6.295771 1.783690 1.777492 0.000000 C16H28NS(1+) 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 0 238.24289999999985 AuxInfo=1/0/N:10,17,18,8,6,4,3,5,7,9,16,12,13,11,14,15,2,1/E:(2,3)(12,13)(15,16)/CRV:11.3,12.3,13.3,15.3,16.3/rA:46SNCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1s2;s2;s2;s12;s13;s14s15;s14;s15;s3;s3;s5;s5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s10;s12;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2514907 0.0705928 0.0686303 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= 14196 NPrTT= 69096 LenC2= 10249 LenP2D= 31140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.55D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 217 218 218 218 218 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1077.65178620641 -1077.34993864590 0.301847560513 -1077.93905650602 -0.589117860116 -1078.05772994989 -0.118673443874 -1078.06374453277 -0.006014582882 -1078.06933835411 -0.005593821339 -1078.06960647164 -0.000268117532 -1078.06977846825 -0.000171996610 -1078.06978427091 -0.000005802654 -1078.07034729283 -0.000563021923 -1078.07034756534 -0.000000272504 -1078.07034767430 -0.000000108967 -1078.07034785418 -0.000000179874 -1078.07034788868 -0.000000034502 -1078.07034788978 -0.000000001098 -1078.07034788988 -0.000000000101 -1078.07034788986 0.000000000016 -1078.07034789 17 1.073280905235e+03 -5.109030177593e+03 1.655466586150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274525. IVT= 200590 IEndB= 200590 NGot= 939524096 MDV= 492602512 LenX= 492602512 LenY= 492542535 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= 29890 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087447. 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= 29890 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= 1.25D-14 1.00D-09 XBig12= 4.51D+02 1.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 7.52D+01 2.38D+00. 138 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.95D-01 4.67D-02. 137 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.34D-05 6.17D-04. 65 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.72D-09 4.78D-06. 3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.77D-13 4.75D-08. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.10D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 620 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.024 -0.102 181.230 -15.559 -0.017 145.631 422.305 -0.243 336.572 -39.720 -0.077 256.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2682.300S 2017-05-16T05:48:55.000+02:00 -88.20790 -14.26392 -10.12160 -10.12153 -10.11604 -10.09619 -10.09618 -10.08383 -10.03906 -10.03216 -10.03214 -9.99439 -9.97519 -9.95873 -9.94758 -9.93899 -9.93553 -9.92234 -7.80849 -5.83273 -5.82717 -5.81670 -1.09811 -0.93384 -0.89622 -0.86207 -0.82317 -0.81307 -0.78840 -0.78077 -0.76265 -0.73649 -0.71462 -0.70759 -0.68527 -0.64505 -0.64005 -0.63190 -0.61334 -0.59857 -0.58312 -0.56802 -0.56229 -0.55627 -0.54138 -0.53838 -0.52241 -0.51919 -0.51004 -0.50179 -0.49003 -0.48314 -0.48309 -0.47371 -0.46743 -0.46022 -0.45529 -0.43766 -0.42252 -0.42037 -0.41445 -0.40286 -0.39943 -0.39020 -0.38466 -0.38384 -0.36409 -0.35675 -0.34143 -0.33334 -0.32400 -0.32195 -0.31832 -0.25552 -0.21076 -0.13870 -0.10796 -0.09518 -0.08248 -0.05367 -0.04068 -0.03829 -0.01746 -0.01602 -0.00294 -0.00182 0.00378 0.01569 0.01629 0.02245 0.02932 0.03734 0.03848 0.04176 0.04355 0.04988 0.05160 0.05592 0.06702 0.07695 0.07818 0.08035 0.08404 0.09043 0.09716 0.09819 0.09939 0.10690 0.10827 0.11090 0.11560 0.12272 0.12361 0.12695 0.13026 0.13160 0.14023 0.14262 0.14491 0.15056 0.15136 0.15454 0.17006 0.17314 0.17462 0.17808 0.17864 0.18814 0.19329 0.20093 0.20230 0.20565 0.21299 0.22912 0.23038 0.23474 0.23640 0.23979 0.24032 0.24346 0.24831 0.25021 0.26287 0.26385 0.27446 0.28894 0.29646 0.29729 0.30614 0.30956 0.31173 0.31278 0.34134 0.35371 0.36063 0.37870 0.39093 0.41029 0.41407 0.42705 0.42917 0.44222 0.45062 0.45638 0.46150 0.47295 0.48141 0.48893 0.49705 0.51019 0.53650 0.55573 0.61659 0.63110 0.63670 0.70158 0.70506 0.73775 0.76094 0.77974 0.78114 0.78891 0.81154 0.81983 0.82540 0.82917 0.84994 0.86633 0.87780 0.88827 0.89978 0.90502 0.92522 0.92855 0.94498 0.94599 0.94733 0.95021 0.95123 0.97725 0.99208 1.02354 1.03943 1.04093 1.04723 1.04847 1.06546 1.09077 1.09938 1.10318 1.10374 1.11900 1.13817 1.14349 1.15309 1.17031 1.17170 1.17582 1.24443 1.31468 1.34220 1.45847 5.02387 5.03311 5.15724 7.25953 22.15805 22.33713 22.37163 22.40659 22.44613 22.46565 22.46966 22.49115 22.51130 22.51325 22.54526 22.57093 22.57293 22.59699 22.61792 22.62773 31.27443 191.49763 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.232026 -0.033375 -0.378064 -0.371561 -0.368962 -0.353432 -0.351786 -0.355863 -0.672376 -0.690962 -0.641390 -0.290065 -0.289237 0.430782 0.430713 -0.355010 -0.772875 -0.772911 0.198539 0.198616 0.199609 0.199732 0.192825 0.192725 0.190825 0.190783 0.227257 0.227164 0.196217 0.196244 0.273377 0.273449 0.289451 0.289972 0.222375 0.210770 0.210765 0.296924 0.297643 0.282991 0.265222 0.264256 0.243575 0.243606 0.265083 0.264357 1.00000 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 S N C C C C C C C C C C C C C C C C 0.232026 -0.033375 0.019092 0.013988 0.030379 0.028176 0.102635 0.036597 -0.125551 -0.047053 -0.061968 0.006859 0.008406 0.430782 0.430713 -0.072019 0.000178 0.000135 1.00000 6.77921598e+00 6.87125250e-04 7.94524547e-01 3.14024127e+02 -1.02073444e-01 1.81230090e+02 -1.55594896e+01 -1.73517213e-02 1.45631382e+02 -4.5726 -0.0017 0.0004 0.0011 5.3021 6.3902 14.0367 25.4609 28.2998 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 3.6806 25.4582 28.1153 40.0390 52.2192 56.2391 57.3842 64.8413 65.9552 94.2658 102.3957 111.4669 143.5411 144.6126 151.3667 182.5515 193.1563 229.3935 230.0561 251.3179 273.3687 283.8858 294.5968 350.8305 436.5940 464.6440 470.7972 508.1085 510.0892 518.7851 529.9185 604.2572 664.5088 678.1943 725.0226 732.9766 733.1185 752.8529 788.3820 852.4571 874.8327 880.8243 890.5126 904.6390 930.9934 938.0790 957.5623 967.4642 987.1452 1003.0000 1013.2039 1016.6723 1025.1469 1031.0200 1039.2128 1049.4477 1059.7536 1060.5800 1072.7473 1072.8250 1079.4213 1118.5084 1152.1920 1175.4595 1185.7654 1196.9049 1214.0747 1221.1125 1244.0883 1258.5823 1273.9604 1283.8788 1285.4712 1293.0321 1297.4098 1301.2924 1317.0167 1323.1380 1324.0871 1342.1942 1352.8611 1356.4204 1376.6637 1394.5061 1407.4402 1410.4942 1421.2277 1445.6400 1463.1849 1463.2932 1463.6426 1464.1941 1465.6066 1467.1130 1470.2809 1472.0918 1478.5917 1478.8044 1485.1209 1489.3396 1489.6345 1492.4088 1593.0420 1617.1279 2953.9526 2956.7905 2960.7178 2967.1219 2971.5034 2976.0262 2989.0707 2989.6641 2997.4296 2997.6853 2999.2503 3010.2529 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