Gaussian 09 GINC-KIMIK2070 CBGUSER 000031148 EM64L-G09RevD.01 25-Jun-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 369.2679609999998 0 1 AuxInfo=1/0/N:12,13,23,24,17,15,18,14,19,21,10,11,20,16,22,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.1,18.1,22.4,23.1/rA:46SS1P4OOOO1O1NCC3CCC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;;;;s10;s10;s10;s11;s11;s4s14;s15;s16s17;s9;s7s19;s1s20;s4s8s9;s5;s6;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s21;s21;s9;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25495.inp" -scrdir="/scratch/" chk=000031148.chk nprocshared=4 mem=3GB #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 000031148 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 31 16 16 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 6 7 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 19 20 21 21 23 23 23 24 24 24 3 21 3 5 6 16 22 23 24 20 22 19 22 40 11 12 13 25 14 15 26 27 28 29 30 31 16 32 17 33 18 18 34 35 20 36 37 21 38 39 41 42 43 44 45 46 2.1277 1.8042 1.9621 1.6352 1.6353 1.3982 1.3931 1.418 1.4181 1.2322 1.2274 1.4328 1.3862 1.0155 1.4911 1.5405 1.5406 1.0986 1.3948 1.3947 1.0954 1.0956 1.0948 1.0956 1.0955 1.0953 1.3949 1.0867 1.3949 1.0868 1.3949 1.3948 1.0861 1.0865 1.5153 1.0937 1.0929 1.5098 1.0938 1.0937 1.0928 1.0925 1.0928 1.0921 1.0926 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 5 16 3 3 19 19 22 11 11 11 12 12 13 10 10 14 10 10 10 26 26 27 10 10 10 29 29 30 11 11 16 11 11 17 4 4 14 15 15 18 16 16 17 9 9 9 20 20 36 7 7 19 1 1 1 20 20 38 4 4 8 5 5 5 41 41 42 6 6 6 44 44 45 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 2 5 6 5 6 6 22 23 24 22 40 40 12 13 25 13 25 25 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 14 18 18 18 34 34 17 35 35 20 36 37 36 37 37 19 21 21 20 38 39 38 39 39 8 9 9 41 42 43 42 43 43 44 45 46 45 46 46 105.4063 118.6234 106.8927 106.9607 112.2711 112.0226 97.9396 113.5527 120.3698 120.3783 123.962 118.2246 117.8083 112.4909 112.4808 108.8378 109.805 106.428 106.4311 120.0099 119.9849 120.0052 110.5296 110.7973 111.9475 107.888 107.7262 107.7936 110.8003 110.499 111.951 107.8786 107.8418 107.7123 119.9956 120.903 119.1014 120.0061 120.9666 119.0273 120.0104 119.9932 119.9964 119.989 120.014 119.997 120.0078 120.3296 119.6627 108.9718 109.3499 109.244 110.2262 109.2443 109.7843 122.1676 120.7133 116.9966 109.2646 110.2477 110.5548 109.2738 109.7839 107.6917 125.0383 109.7569 125.2047 109.5538 111.2023 108.5291 109.7929 108.8444 108.872 110.1508 111.0283 108.3352 110.0401 108.6254 108.5959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 3 3 3 1 2 6 1 2 5 22 22 16 16 3 3 3 3 3 3 22 22 22 40 40 40 19 19 40 40 12 12 13 13 25 25 11 11 11 13 13 13 25 25 25 11 11 11 12 12 12 25 25 25 10 10 15 15 10 10 14 14 11 11 32 32 11 11 33 33 4 4 14 14 15 15 34 34 9 9 36 36 37 37 7 7 7 19 19 19 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 3 3 3 21 21 21 5 5 5 6 6 6 16 16 22 22 23 23 23 24 24 24 19 19 19 19 19 19 22 22 22 22 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 2 5 6 20 38 39 23 23 23 24 24 24 14 18 8 9 41 42 43 44 45 46 20 36 37 20 36 37 4 8 4 8 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 17 33 17 33 4 18 4 18 18 34 18 34 17 35 17 35 16 35 16 35 7 21 7 21 7 21 1 38 39 1 38 39 -168.0956 -40.0012 64.0944 -59.9991 60.1078 179.0714 -69.4972 62.2145 -179.9952 -170.4383 57.9857 -59.9958 89.9741 -90.0001 -0.1291 179.9987 -83.8249 37.7233 157.4539 -73.9277 48.222 167.3864 -89.9941 30.5498 150.72 89.1683 -150.2879 -30.1177 179.9989 0.127 0.8333 -179.0386 -62.3127 117.6784 62.3123 -117.6966 179.9987 -0.0102 -174.7349 -55.1918 65.1713 59.1813 178.7244 -60.9126 -55.6294 63.9137 -175.7232 55.0738 174.5871 -65.3552 -178.8367 -59.3234 60.7343 -64.028 55.4853 175.543 179.9783 -0.0722 -0.0127 179.9368 -179.9834 0.0071 0.0077 179.9982 -179.9628 0.0113 0.0868 -179.9391 -0.0013 -179.9942 -179.9919 0.0151 179.9693 -0.0527 -0.0048 179.9732 -0.0002 -179.9783 179.9928 0.0146 -36.0422 147.9569 -156.046 27.9531 83.2435 -92.7573 95.5589 -25.1442 -143.0433 -88.3786 150.9183 33.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 276 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= 20100 NPrTT= 98470 LenC2= 16729 LenP2D= 49054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.42D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00211 0.00231 0.00245 0.00284 0.00412 0.00559 0.00621 0.00873 0.01024 0.01257 0.01334 0.01433 0.01659 0.01968 0.02140 0.02153 0.02157 0.02160 0.02167 0.02198 0.02234 0.02297 0.02477 0.02656 0.03816 0.04429 0.04801 0.05399 0.05420 0.05483 0.05486 0.05772 0.05865 0.06350 0.06736 0.07403 0.07626 0.09985 0.10231 0.10281 0.10531 0.10871 0.11155 0.11663 0.12410 0.12956 0.13368 0.14806 0.15341 0.15704 0.15820 0.15948 0.15961 0.15996 0.16001 0.16003 0.16006 0.16017 0.16024 0.16043 0.16099 0.16147 0.16303 0.16320 0.16562 0.16923 0.17649 0.18356 0.18692 0.19438 0.21834 0.22011 0.22634 0.23153 0.23429 0.23483 0.24148 0.24781 0.24950 0.25010 0.25366 0.25736 0.26211 0.27269 0.28429 0.28688 0.29400 0.30563 0.31317 0.33204 0.33802 0.33819 0.34090 0.34171 0.34179 0.34197 0.34221 0.34244 0.34308 0.34451 0.34482 0.34498 0.34526 0.34547 0.34559 0.34715 0.34755 0.35067 0.35186 0.35231 0.35271 0.35535 0.35811 0.38493 0.40832 0.40980 0.42475 0.42596 0.42870 0.43644 0.45125 0.46082 0.46338 0.46472 0.46551 0.47275 0.48853 0.66320 0.76628 0.89224 0.91458 RFO step: Lambda=-7.37431763D-08. 1 2 3 0.00166026 0.00000278 0.00000000 0.00000142 0.00000007 0.00000007 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 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 4.34556 3.59864 3.88971 3.30474 3.25363 2.69946 2.67441 2.79863 2.80878 2.38148 2.37980 2.75098 2.59409 1.93340 2.89467 2.93270 2.93400 2.09544 2.68410 2.67603 2.09005 2.08797 2.08958 2.08801 2.09016 2.08952 2.66530 2.06201 2.67349 2.07196 2.67035 2.66204 2.07014 2.06703 2.87405 2.09111 2.10201 2.88989 2.09311 2.08287 2.08771 2.08883 2.07845 2.08739 2.08435 2.08038 1.74797 2.04143 1.80248 1.71448 2.04856 2.09974 1.69283 2.16649 2.05494 2.12380 2.10824 2.07755 2.08652 1.95175 1.94353 1.87452 1.93345 1.87832 1.87857 2.09601 2.10621 2.08094 1.92836 1.94149 1.93852 1.89088 1.88066 1.88186 1.94052 1.92946 1.93573 1.89146 1.88123 1.88350 2.08320 2.10865 2.09121 2.10553 2.08549 2.09216 2.18164 1.97728 2.12351 2.10107 2.09635 2.08577 2.07209 2.08292 2.12817 1.94613 1.92660 1.95682 1.91680 1.88050 1.83314 2.12928 2.08660 2.06675 2.02504 1.86546 1.86168 1.89897 1.91885 1.88920 2.20565 1.88028 2.19726 1.92960 1.93259 1.82555 1.92080 1.92884 1.92473 1.92573 1.91771 1.80673 1.93272 1.93222 1.94517 -3.05701 -0.77854 0.95346 -1.76548 0.35573 2.37363 -1.54619 0.72798 2.98809 2.82516 0.59164 -1.63300 -0.27709 2.90557 -0.03494 3.10928 -0.94108 1.19246 -3.01758 -0.82090 1.31502 -2.88890 -2.48619 -0.35053 1.68667 0.49675 2.63240 -1.61358 3.10978 -0.02920 0.12765 -3.01133 -1.05740 2.09138 1.11617 -2.01823 -3.11437 0.03441 -3.09355 -0.99270 1.10357 1.01046 3.11131 -1.07560 -1.03886 1.06199 -3.12492 0.99048 3.09216 -1.10249 -3.10888 -1.00720 1.08134 -1.05971 1.04196 3.13050 -3.12892 -0.00412 0.00559 3.13039 3.13318 -0.00815 -0.00129 3.14057 -3.10367 -0.00640 0.05455 -3.13137 -0.00241 3.13943 3.13891 -0.00243 3.10478 -0.03372 0.00271 -3.13579 0.00172 3.14015 -3.14012 -0.00169 -0.23717 2.86873 -2.37845 0.72745 1.91716 -1.26013 -2.58316 1.59675 -0.46938 0.59324 -1.51004 2.70701 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00006 0.00002 0.00002 0.00002 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00003 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 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0.00037 0.00031 -0.00010 -0.00016 0.00005 -0.00004 0.00003 -0.00006 0.00004 -0.00006 0.00011 0.00011 0.00010 0.00010 0.00010 0.00009 0.00012 0.00012 0.00011 -0.00009 -0.00009 -0.00012 -0.00012 -0.00011 -0.00014 -0.00011 -0.00011 -0.00014 -0.00013 0.00003 -0.00004 0.00012 0.00008 0.00006 -0.00001 -0.00003 -0.00008 0.00005 -0.00024 -0.00011 0.00007 -0.00001 0.00008 0.00001 0.00013 0.00011 0.00000 -0.00001 -0.00006 -0.00004 0.00001 0.00003 0.00034 0.00027 0.00034 0.00027 0.00039 0.00032 0.00009 0.00026 0.00018 0.00016 0.00034 0.00026 0.00070 -0.00005 -0.00007 0.00001 -0.00003 0.00009 0.00011 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00022 0.00007 0.00004 0.00011 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00006 0.00004 -0.00040 0.00020 0.00018 -0.00015 0.00010 0.00007 -0.00015 0.00008 -0.00005 0.00006 0.00003 -0.00012 0.00013 0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00005 -0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00006 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00013 -0.00012 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00005 0.00015 0.00004 0.00003 -0.00008 0.00009 -0.00026 0.00005 0.00001 -0.00007 -0.00003 0.00000 0.00003 -0.00002 -0.00008 0.00011 0.00005 -0.00002 -0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00004 -0.00003 -0.00008 0.00005 -0.00031 -0.00038 -0.00031 -0.00012 -0.00016 -0.00002 -0.00014 -0.00031 -0.00031 -0.00378 -0.00391 -0.00414 0.00157 0.00147 -0.00058 -0.00058 0.00090 0.00091 0.00092 0.00011 0.00014 0.00020 -0.00151 -0.00148 -0.00176 -0.00127 -0.00123 -0.00152 -0.00005 -0.00006 -0.00031 -0.00031 -0.00083 -0.00107 -0.00084 -0.00108 -0.00080 -0.00105 0.00005 0.00006 0.00001 -0.00002 -0.00001 -0.00006 0.00001 0.00003 -0.00003 -0.00009 -0.00011 -0.00014 -0.00016 -0.00018 -0.00021 -0.00016 -0.00018 -0.00021 -0.00026 -0.00019 -0.00001 0.00005 0.00018 0.00020 -0.00006 -0.00005 -0.00005 0.00007 -0.00011 0.00001 0.00009 0.00004 0.00007 0.00002 0.00006 0.00005 -0.00004 -0.00006 -0.00004 -0.00002 0.00001 0.00003 0.00032 0.00024 0.00022 0.00015 0.00052 0.00045 0.00051 0.00054 0.00046 0.00058 0.00061 0.00053 4.34626 3.59859 3.88964 3.30475 3.25360 2.69955 2.67452 2.79865 2.80877 2.38151 2.37977 2.75098 2.59407 1.93341 2.89466 2.93272 2.93398 2.09544 2.68408 2.67605 2.09006 2.08797 2.08959 2.08802 2.09016 2.08952 2.66533 2.06200 2.67348 2.07196 2.67034 2.66206 2.07015 2.06703 2.87383 2.09118 2.10205 2.89001 2.09310 2.08285 2.08772 2.08883 2.07845 2.08739 2.08435 2.08039 1.74791 2.04147 1.80208 1.71469 2.04874 2.09960 1.69292 2.16657 2.05479 2.12388 2.10819 2.07761 2.08655 1.95162 1.94366 1.87453 1.93344 1.87835 1.87853 2.09599 2.10621 2.08096 1.92840 1.94147 1.93846 1.89088 1.88070 1.88185 1.94052 1.92943 1.93579 1.89146 1.88124 1.88346 2.08321 2.10866 2.09120 2.10552 2.08549 2.09218 2.18178 1.97717 2.12350 2.10108 2.09638 2.08573 2.07209 2.08296 2.12812 1.94628 1.92664 1.95685 1.91673 1.88060 1.83288 2.12933 2.08662 2.06669 2.02500 1.86547 1.86171 1.89895 1.91877 1.88931 2.20569 1.88026 2.19723 1.92958 1.93262 1.82552 1.92081 1.92884 1.92473 1.92579 1.91775 1.80669 1.93269 1.93214 1.94521 -3.05732 -0.77893 0.95315 -1.76560 0.35557 2.37362 -1.54634 0.72767 2.98778 2.82138 0.58773 -1.63714 -0.27552 2.90704 -0.03552 3.10870 -0.94018 1.19337 -3.01666 -0.82079 1.31516 -2.88870 -2.48770 -0.35201 1.68491 0.49548 2.63117 -1.61510 3.10973 -0.02926 0.12735 -3.01163 -1.05823 2.09031 1.11533 -2.01932 -3.11517 0.03337 -3.09350 -0.99264 1.10358 1.01044 3.11130 -1.07567 -1.03884 1.06202 -3.12495 0.99039 3.09205 -1.10263 -3.10904 -1.00739 1.08112 -1.05987 1.04178 3.13029 -3.12917 -0.00431 0.00558 3.13044 3.13336 -0.00795 -0.00135 3.14052 -3.10372 -0.00633 0.05444 -3.13136 -0.00232 3.13947 3.13898 -0.00241 3.10485 -0.03368 0.00267 -3.13585 0.00169 3.14012 -3.14010 -0.00166 -0.23685 2.86897 -2.37823 0.72759 1.91768 -1.25968 -2.58265 1.59729 -0.46892 0.59382 -1.50943 2.70754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.008623 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.122414e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 19 20 21 21 23 23 23 24 24 24 3 21 3 5 6 16 22 23 24 20 22 19 22 40 11 12 13 25 14 15 26 27 28 29 30 31 16 32 17 33 18 18 34 35 20 36 37 21 38 39 41 42 43 44 45 46 2.2996 1.9043 2.0583 1.7488 1.7217 1.4285 1.4152 1.481 1.4863 1.2602 1.2593 1.4558 1.3727 1.0231 1.5318 1.5519 1.5526 1.1089 1.4204 1.4161 1.106 1.1049 1.1058 1.1049 1.1061 1.1057 1.4104 1.0912 1.4148 1.0964 1.4131 1.4087 1.0955 1.0938 1.5209 1.1066 1.1123 1.5293 1.1076 1.1022 1.1048 1.1054 1.0999 1.1046 1.103 1.1009 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 1 1 1 2 2 5 16 3 3 19 19 22 11 11 11 12 12 13 10 10 14 10 10 10 26 26 27 10 10 10 29 29 30 11 11 16 11 11 17 4 4 14 15 15 18 16 16 17 9 9 9 20 20 36 7 7 19 1 1 1 20 20 38 4 4 8 5 5 5 41 41 42 6 6 6 44 44 45 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 2 5 6 5 6 6 22 23 24 22 40 40 12 13 25 13 25 25 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 14 18 18 18 34 34 17 35 35 20 36 37 36 37 37 19 21 21 20 38 39 38 39 39 8 9 9 41 42 43 42 43 43 44 45 46 45 46 46 100.1513 116.9653 103.2747 98.2327 117.3736 120.3064 96.9918 124.1308 117.7392 121.6848 120.7934 119.0348 119.5486 111.8268 111.3558 107.4019 110.7784 107.6199 107.6341 120.0924 120.677 119.2293 110.4869 111.2389 111.0687 108.3397 107.7536 107.8224 111.1834 110.5496 110.9092 108.3729 107.7866 107.9168 119.3588 120.8166 119.8175 120.6382 119.4899 119.8719 124.999 113.29 121.6683 120.3824 120.1119 119.5056 118.7219 119.3426 121.9353 111.5051 110.386 112.1174 109.8246 107.7449 105.0312 121.9989 119.5536 118.4161 116.0261 106.8831 106.6665 108.8028 109.9419 108.2433 126.3742 107.732 125.8936 110.5579 110.729 104.596 110.0539 110.5144 110.2789 110.3362 109.8766 103.5178 110.7366 110.7083 111.4498 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 3 3 3 1 2 6 1 2 5 22 22 16 16 3 3 3 3 3 3 22 22 22 40 40 40 19 19 40 40 12 12 13 13 25 25 11 11 11 13 13 13 25 25 25 11 11 11 12 12 12 25 25 25 10 10 15 15 10 10 14 14 11 11 32 32 11 11 33 33 4 4 14 14 15 15 34 34 9 9 36 36 37 37 7 7 7 19 19 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 3 3 3 21 21 21 5 5 5 6 6 6 16 16 22 22 23 23 23 24 24 24 19 19 19 19 19 19 22 22 22 22 11 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.2679609999998 AuxInfo=1/0/N:12,13,23,24,17,15,18,14,19,21,10,11,20,16,22,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(19,20)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.1,18.1,22.4,23.1/rA:46SS1P4OOOO1O1NCC3CCC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;;;;s10;s10;s10;s11;s11;s4s14;s15;s16s17;s9;s7s19;s1s20;s4s8s9;s5;s6;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s21;s21;s9;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.518084 0.000000 2.127681 1.962141 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AuxInfo=1/0/N:12,13,17,15,18,14,19,21,10,11,20,16,22,9,7,8,4,1;23,24,5,6,3,2/E:(1,2);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1;6.1/rA:46S1S1POOOO1O1NCC3CCC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;;;;s10;s10;s10;s11;s11;s4s14;s15;s16s17;s9;s7s19;s1s20;s4s8s9;s5;s6;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s21;s21;s9;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717185 0.000000 2.299571 2.058346 0.000000 6.855473 8.648292 7.129051 0.000000 3.192669 3.256565 1.748795 7.709853 0.000000 3.063710 3.282972 1.721744 5.606043 2.599178 0.000000 4.028732 7.271741 5.331036 4.633391 5.424004 4.749823 0.000000 5.544892 6.528123 5.247912 2.388052 6.039810 3.622270 4.831339 0.000000 4.685954 6.987791 5.329830 2.251815 5.971858 4.085174 2.752046 2.344647 0.000000 10.431771 10.560102 9.778167 5.075901 10.530518 8.129368 9.442111 4.970573 6.824216 0.000000 9.802619 10.447518 9.403435 3.789337 10.073691 7.720109 8.316508 4.274043 5.770269 1.531794 0.000000 10.285285 10.277269 9.708059 5.471079 10.690504 8.165901 9.698639 5.113413 6.970548 1.551917 2.553928 0.000000 10.160558 9.896753 9.192755 5.505675 9.819087 7.555161 9.473115 4.877677 6.988332 1.552604 2.547372 2.555112 0.000000 8.411103 9.266076 8.125790 2.518147 8.827846 6.459124 6.959239 2.915441 4.368714 2.558438 1.420363 3.131215 3.151658 0.000000 10.747929 11.669958 10.491537 4.226492 11.052910 8.799284 8.789121 5.303403 6.418214 2.562251 1.416096 3.649727 3.612304 2.446853 0.000000 8.089966 9.492709 8.110645 1.428493 8.694199 6.485450 6.027002 2.968633 3.624999 3.849618 2.443576 4.446399 4.447914 1.410418 2.803364 0.000000 10.485102 11.838779 10.468145 3.679075 10.935691 8.808513 8.060136 5.326347 5.927418 3.865580 2.459432 4.832696 4.795642 2.830735 1.414753 2.427844 0.000000 9.213115 10.824564 9.351781 2.373530 9.813174 7.741798 6.666043 4.330666 4.593152 4.380652 2.848892 5.168612 5.147276 2.465522 2.449873 1.413087 1.408691 0.000000 3.234366 5.714412 4.020462 3.639805 4.769438 3.047894 2.435677 2.865785 1.455757 7.760364 6.883921 7.787166 7.739837 5.465176 7.679275 4.936750 7.301362 5.999846 0.000000 2.919025 6.039840 4.135190 4.621651 4.446622 3.591055 1.260222 4.203422 2.460806 9.070823 8.100908 9.215018 8.997560 6.699556 8.765035 5.989284 8.223252 6.863000 1.520882 0.000000 1.904316 5.144633 3.233893 6.015243 3.330135 3.320221 2.414117 5.181755 3.859163 10.137133 9.295230 10.244269 9.894369 7.899160 10.054889 7.327039 9.599648 8.270351 2.620177 1.529265 0.000000 5.577642 7.234220 5.741485 1.415238 6.426191 4.229082 4.019185 1.259338 1.372731 5.469423 4.460809 5.687199 5.622177 3.048548 5.220957 2.512395 4.920011 3.707991 2.459618 3.662701 4.917197 0.000000 3.921857 3.596800 2.768120 9.155091 1.480970 4.009520 6.475028 7.511607 7.343153 11.976175 11.548419 12.113994 11.220151 10.307874 12.528756 10.165645 12.400657 11.267192 6.081176 5.578345 4.242903 7.877134 0.000000 4.502135 3.683214 2.803913 5.762407 3.501229 1.486341 5.931138 3.515783 4.765078 7.304211 7.126244 7.375992 6.529344 6.023728 8.300938 6.340169 8.525246 7.641016 4.069676 4.855256 4.762381 4.467584 4.826435 0.000000 11.521849 11.646590 10.867618 5.914588 11.578393 9.209593 10.382516 6.031265 7.796083 1.108861 2.142881 2.163292 2.164079 3.444300 2.591141 4.586426 4.004078 4.829503 8.796311 10.076649 11.176805 6.452055 13.022332 8.361475 0.000000 10.959516 10.611407 10.225611 6.522167 11.234787 8.735109 10.642375 5.946308 7.923631 2.198450 3.511596 1.106008 2.789467 4.162185 4.537560 5.513914 5.809426 6.230315 8.641727 10.088579 11.034159 6.640479 12.621504 7.818625 2.500742 0.000000 10.700041 10.947894 10.333678 5.585719 11.370304 8.812714 9.920796 5.591191 7.181685 2.207171 2.800212 1.104905 3.524377 3.425863 3.602828 4.545437 4.688043 5.093856 8.093350 9.517846 10.638454 5.971280 12.805439 8.155909 2.520180 1.792510 0.000000 9.267488 9.234591 8.703460 4.977743 9.764126 7.208066 8.931541 4.290187 6.201771 2.205663 2.847823 1.105761 2.828327 2.891649 4.135382 4.191264 5.131425 5.166176 6.895525 8.359824 9.329391 4.964409 11.174374 6.463565 3.095781 1.786559 1.786450 0.000000 10.496189 10.331502 9.493529 5.645362 9.933697 7.825227 9.541948 5.219612 7.213397 2.207094 2.789891 3.523792 1.104928 3.458947 3.536889 4.549161 4.622180 5.057303 8.017433 9.156393 10.056846 5.866753 11.325257 6.808693 2.519347 3.802195 4.382717 3.849582 0.000000 10.839346 10.238358 9.732559 6.550546 10.402481 8.161646 10.434716 5.741964 7.937746 2.199898 3.507515 2.789166 1.106065 4.177246 4.508921 5.514903 5.779760 6.213053 8.596844 9.887487 10.706365 6.583118 11.759529 7.018842 2.503733 2.566219 3.803296 3.160663 1.792951 0.000000 9.121393 8.792988 8.100771 5.011420 8.761170 6.478333 8.671940 3.991174 6.217858 2.204220 2.836739 2.828756 1.105725 2.908941 4.096010 4.186817 5.089302 5.137698 6.836254 8.106178 8.925435 4.882073 10.158250 5.436001 3.095044 3.164704 3.848924 2.652722 1.786034 1.788432 0.000000 7.722161 8.306744 7.298734 2.781901 8.114219 5.654389 6.784135 2.241417 4.123021 2.774693 2.189984 3.000991 3.043916 1.091166 3.443072 2.170351 3.921705 3.447034 4.990136 6.333629 7.408210 2.774786 9.583872 5.136854 3.831705 3.931882 3.497189 2.413787 3.561786 3.963573 2.464333 0.000000 11.806289 12.590057 11.475376 5.322310 12.027684 9.774781 9.875382 6.321693 7.512855 2.761341 2.176269 3.885177 3.834347 3.439846 1.096433 3.899794 2.179188 3.440662 8.762683 9.854873 11.132024 6.303193 13.499120 9.188182 2.323788 4.588290 3.778049 4.606258 3.686456 4.547378 4.557622 4.351477 0.000000 11.376605 12.864339 11.435170 4.541798 11.834160 9.787433 8.700015 6.353681 6.757087 4.741942 3.450563 5.734584 5.688102 3.926205 2.180974 3.422025 1.095473 2.168994 8.166878 8.985814 10.392192 5.855593 13.285708 9.543846 4.683732 6.662567 5.497532 6.129803 5.413643 6.624047 6.078870 5.017170 2.510437 0.000000 9.183039 11.132584 9.531498 2.539627 9.903553 7.995902 6.236682 4.796624 4.521801 5.474131 3.942399 6.222999 6.200900 3.445724 3.452865 2.169819 2.193392 1.093824 5.964153 6.625912 8.081989 3.933695 11.321596 8.075535 5.906777 7.297048 6.097715 6.165673 6.059739 7.278579 6.136090 4.333394 4.359948 2.526937 0.000000 3.126583 4.920816 3.247630 3.936181 4.044580 2.011285 3.226108 2.487599 2.113294 7.447845 6.733108 7.496104 7.227863 5.345898 7.659373 5.055122 7.448762 6.239779 1.106570 2.163124 2.772382 2.576967 5.444430 2.964776 8.514524 8.264977 7.942692 6.572505 7.506542 8.019072 6.249687 4.721370 8.712023 8.379381 6.357198 0.000000 2.988663 5.525871 4.094211 4.211926 5.154126 3.401790 3.069619 3.366954 2.139128 8.105037 7.310814 7.920235 8.178489 5.901185 8.166551 5.470028 7.848273 6.572901 1.112337 2.140464 2.959067 3.062021 6.368636 4.454226 9.156848 8.740798 8.155381 6.965087 8.583777 8.974278 7.265135 5.346969 9.239084 8.733113 6.570862 1.760748 0.000000 2.465444 4.964451 2.944986 6.193241 2.547663 2.973240 2.941120 5.201377 4.220658 10.061193 9.269584 10.286035 9.664578 7.918211 10.041025 7.411063 9.634852 8.357049 3.087150 2.158099 1.107628 5.079881 3.543852 4.313013 11.089297 11.038080 10.776290 9.401067 9.742205 10.456483 8.686409 7.418229 11.092682 10.431912 8.216354 2.907312 3.658804 0.000000 2.458706 5.873786 4.070833 6.780533 3.957963 4.384315 2.575641 6.186198 4.626405 11.123545 10.214198 11.243964 10.924605 8.816869 10.897539 8.138854 10.343929 8.981528 3.505475 2.168707 1.102206 5.797306 4.568314 5.832047 12.147522 12.061602 11.592671 10.340995 11.058990 11.760934 9.975794 8.388420 11.982036 11.074848 8.682522 3.827407 3.749173 1.790550 0.000000 5.208559 7.843676 6.106502 2.357457 6.612934 4.965767 2.426389 3.236524 1.023111 7.322724 6.122637 7.540993 7.605802 4.784835 6.564826 3.782341 5.865052 4.469031 2.147491 2.622247 4.143236 2.077593 7.925615 5.718980 8.223448 8.548785 7.648639 6.857761 7.759927 8.604964 6.926520 4.747289 7.657076 6.570008 4.159905 2.993597 2.750114 4.579817 4.711109 0.000000 4.448552 3.103089 2.962739 9.759706 2.136085 4.326878 7.384443 7.929778 8.000994 12.211386 11.914075 12.271265 11.390124 10.712734 12.973492 10.701939 12.953210 11.870301 6.719540 6.398614 5.101958 8.432533 1.104770 4.923487 13.261273 12.693213 13.003473 11.314127 11.549323 11.836612 10.312876 9.912822 13.915178 13.879699 12.006692 5.991423 6.910721 4.475371 5.497474 8.667263 0.000000 3.563018 3.922258 3.081875 9.416657 2.138675 4.485353 6.284908 7.910437 7.447739 12.569196 12.063933 12.650539 11.917254 10.766820 13.015658 10.528798 12.807133 11.606740 6.114336 5.441976 3.972634 8.148795 1.105362 5.522211 13.631581 13.204889 13.274123 11.682498 12.056688 12.498158 10.851108 10.063408 14.021022 13.674007 11.585195 5.646756 6.293281 3.484965 4.071806 7.948175 1.811031 0.000000 4.782486 4.588459 3.662508 9.493558 2.055222 4.623090 6.773082 7.959661 7.785749 12.314424 11.855489 12.579226 11.494043 10.654052 12.771419 10.469435 12.607310 11.496637 6.628190 6.014938 4.735875 8.290111 1.099867 5.321903 13.326930 13.096285 13.300766 11.691064 11.496014 12.050255 10.465726 9.994074 13.722594 13.449005 11.518109 5.997310 7.058147 3.876188 4.980898 8.308798 1.811593 1.809494 0.000000 4.789252 3.188148 2.974727 6.462239 3.981505 2.137871 6.753827 4.109588 5.482014 7.535855 7.539537 7.414690 6.750898 6.499641 8.804618 6.971830 9.150228 8.327545 4.725927 5.605474 5.426650 5.152918 5.135871 1.104598 8.596233 7.737523 8.210067 6.455218 7.163120 7.097791 5.649389 5.515169 9.650172 10.202780 8.833063 3.661517 4.882793 5.082753 6.479443 6.475095 5.010674 5.815272 5.755965 0.000000 5.088283 4.048853 3.178458 6.347454 3.333101 2.130864 6.367388 4.235847 5.453947 7.723353 7.570443 7.962125 6.782457 6.553496 8.688790 6.858380 8.913967 8.080126 4.806092 5.375506 5.157795 5.141876 4.565161 1.102989 8.729406 8.364168 8.809090 7.132855 6.913627 7.242041 5.728495 5.743171 9.534717 9.895179 8.501041 3.713806 5.332080 4.490909 6.169350 6.342472 4.649381 5.419158 4.864394 1.816452 0.000000 4.963030 4.646246 3.652556 4.811005 4.362097 2.046002 5.723805 2.528356 4.127982 6.257386 6.029730 6.380511 5.556752 4.925292 7.203891 5.285458 7.447761 6.599266 3.744852 4.751027 5.004118 3.586143 5.765989 1.100889 7.320335 6.891014 7.145496 5.495772 5.849736 6.129809 4.470442 4.048074 8.096596 8.477305 7.091072 2.704287 4.207673 4.651165 6.100082 5.097493 5.959960 6.406296 6.213410 1.814415 1.821160 0.000000 0.3083938 0.0741684 0.0638082 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= 289 289 289 289 290 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 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 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 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= 20100 NPrTT= 98470 LenC2= 15256 LenP2D= 44189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.30D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2150.81141023980 -2150.17447640156 0.636933838235 -2149.72656824955 0.447908152007 -2151.18779279805 -1.461224548492 -2151.40482262524 -0.217029827189 -2151.44304028151 -0.038217656274 -2151.45965694589 -0.016616664383 -2151.46167518658 -0.002018240692 -2151.46231806119 -0.000642874606 -2151.46241108040 -0.000093019213 -2151.46242673278 -0.000015652377 -2151.46262748457 -0.000200751787 -2151.46263124739 -0.000003762828 -2151.46263038192 0.000000865474 -2151.46263299433 -0.000002612414 -2151.46263308051 -0.000000086173 -2151.46263308644 -0.000000005935 -2151.46263308727 -0.000000000827 -2151.46263308729 -0.000000000022 -2151.46263308724 0.000000000054 -2151.46263309 20 2.145489681798e+03 -1.055044346678e+04 3.515398630151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15796275e+00 -1.15695679e+00 -8.41199881e-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 15 8 8 8 8 8 7 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 -0.003648959 -0.009203367 0.053905053 -0.008484265 0.038162363 0.033231510 -0.017932788 0.013909273 0.010263974 0.003920297 -0.009086173 -0.017084127 0.021478577 -0.011380544 -0.043273935 -0.021453421 -0.041427524 -0.004715436 -0.003253803 0.011173445 -0.029396178 0.001669280 0.011134208 0.032671479 -0.026517406 -0.011620598 -0.011566924 0.000142277 0.021021498 -0.004199810 -0.002479341 0.007376681 -0.000847989 -0.000667101 -0.000285587 0.003713013 -0.003252624 -0.001220065 -0.000959619 0.010167337 -0.005067415 -0.007330085 -0.007996904 -0.002973638 0.005712547 -0.017958913 0.010819072 0.004649874 -0.004989010 -0.004681052 0.003147448 0.001134167 -0.016108811 0.001184709 -0.009976050 0.010892046 0.007785250 0.019231965 -0.013643408 0.009611546 0.015345557 -0.013659689 -0.026657296 0.028193614 -0.014681837 -0.015925490 0.021359974 0.011360818 -0.000030701 -0.009731522 0.013675718 -0.020392098 -0.005793142 -0.000375838 0.003701917 -0.001171387 0.006649856 -0.001061555 0.002042592 -0.001307117 0.005633575 0.005986853 -0.001972169 -0.003009711 -0.004566404 -0.003238206 -0.003449481 -0.000714737 0.006706324 -0.000496552 0.005935670 -0.001784313 -0.003136548 0.004428858 0.002964285 -0.002526482 -0.003994301 0.005393463 0.001690177 -0.003707776 -0.004069774 0.003238538 0.002822067 -0.006004878 0.000002295 0.000451901 -0.002349885 0.007128967 0.005669217 -0.007446470 -0.000933604 0.003695017 0.003141966 -0.003208483 -0.000224729 -0.001384326 0.011993483 -0.002649172 0.001814178 -0.004107170 0.001532411 0.008198182 0.003204832 0.005033516 -0.002171456 0.009750778 0.001619034 -0.002556952 -0.005422440 -0.004398034 0.008536695 0.003306342 0.005353034 0.003606889 -0.004786617 -0.001651426 -0.006835868 -0.001008974 0.053905053 0.012625212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2151.52942454900 -2151.52945430010 -0.000029751099 -2151.52945366568 0.000000634421 -2151.52945451491 -0.000000849227 -2151.52945454386 -0.000000028952 -2151.52945455885 -0.000000014994 -2151.52945455940 -0.000000000544 -2151.52945455941 -0.000000000013 -2151.52945455941 -0.000000000004 -2151.52945456 9 2.143433100284e+03 -1.005878409449e+04 3.270354279651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.74115 1.22719 0.97981 1.00658 1.08896 0.89816 1.80842 1.78761 1.79636 0.20985 0.21300 0.21189 0.81996 0.55140 0.66122 0.92545 0.38718 0.63532 0.74115 1.22720 0.97915 1.00880 1.08787 0.92678 1.80276 1.78764 1.80220 0.21118 0.21348 0.21120 0.73994 0.55019 0.73409 0.87293 0.46605 0.84803 0.74239 1.22708 0.95666 1.02480 1.02308 0.59461 1.82740 1.83090 1.82776 0.16660 0.16350 0.16595 0.51614 0.58551 0.52941 0.36037 0.49732 0.34927 1.13229 0.85942 0.94219 0.89070 0.98329 1.19898 1.26646 0.19074 0.39244 0.47240 1.13251 0.85931 0.94616 0.94808 1.03536 1.27518 1.06361 0.30437 0.50327 0.38953 1.13245 0.85940 0.93866 0.94625 0.98788 1.12657 1.27969 0.30681 0.42777 0.50677 1.13257 0.85912 0.97989 0.86739 1.30961 1.05998 0.98956 0.43393 0.22215 0.35516 1.13249 0.85923 0.96914 0.85839 1.28163 1.02287 1.08741 0.44655 0.22396 0.41400 1.15907 0.83125 0.82095 0.69663 0.95202 0.99503 1.18747 0.11080 0.16670 0.45446 1.17432 0.81408 0.72205 0.61599 0.90780 0.85266 0.85729 0.18181 0.06636 0.04342 1.17444 0.81392 0.75810 0.40364 0.90128 0.90849 0.75782 -0.30469 -0.17865 0.17468 1.17427 0.81433 0.72631 0.69311 0.92035 0.91000 0.86825 0.22813 0.21511 0.14431 1.17428 0.81433 0.72650 0.69189 0.90782 0.89597 0.89414 0.20300 0.19261 0.19182 1.17430 0.81395 0.74508 0.57659 0.93212 0.91590 0.79499 0.10950 0.18382 0.25312 1.17438 0.81406 0.74966 0.56515 0.92402 0.90866 0.78448 0.21510 0.10308 0.25182 1.17447 0.81395 0.77368 0.32225 0.73890 0.95622 0.82954 -0.06211 -0.07805 0.17864 1.17441 0.81414 0.75586 0.51440 0.91264 0.92632 0.76589 0.03351 0.05363 0.23984 1.17434 0.81409 0.74877 0.56744 0.90824 0.92875 0.79167 0.07337 0.17706 0.23850 1.17420 0.81415 0.72845 0.67858 0.77584 0.95193 0.95799 0.02384 0.13762 0.21579 1.17471 0.81391 0.80063 0.31440 0.90892 0.84822 0.67257 0.02534 0.00730 0.15340 1.17434 0.81410 0.71674 0.84670 0.89349 0.86518 0.89415 0.17606 0.19099 0.20122 1.17452 0.81434 0.79951 0.14360 0.82000 0.85420 0.79084 0.10569 0.07524 0.15210 1.17438 0.81442 0.75077 0.67107 0.68715 0.97428 0.96233 0.04998 0.19441 0.20207 1.17440 0.81438 0.75227 0.68510 0.85390 0.81873 0.94326 0.15115 0.11941 0.16833 0.51798 0.27621 0.51097 0.27805 0.51084 0.26314 0.51124 0.27128 0.51091 0.26350 0.51104 0.27864 0.51096 0.26936 0.50778 0.19797 0.51631 0.24779 0.51602 0.25674 0.51204 0.23096 0.49063 0.14683 0.50142 0.22959 0.49394 0.17561 0.50201 0.19397 0.48020 0.17077 0.50809 0.24372 0.51069 0.25394 0.51083 0.23930 0.50878 0.25156 0.51216 0.24968 0.50496 0.20064 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 P O O O O O N 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 0.050490 -0.210639 0.611255 -0.328889 -0.457383 -0.512240 -0.209363 -0.295681 -0.374384 -0.235789 0.590968 -0.694173 -0.692349 -0.499358 -0.490423 0.352509 -0.190666 -0.422233 -0.458401 0.280596 -0.772954 0.269956 -0.480857 -0.480926 0.205817 0.210975 0.226019 0.217480 0.225585 0.210318 0.219683 0.294250 0.235906 0.227232 0.257004 0.362541 0.268990 0.330443 0.304022 0.349032 0.248190 0.235363 0.249866 0.239652 0.238164 0.294403 0.00000 4.58276002e-01 2.24398939e-01 -7.86346151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1648 0.5704 -1.9987 2.3826 -138.8156 -170.3210 -166.7889 -4.5121 -11.7108 -6.9587 19.8262 -11.6792 -8.1471 -4.5121 -11.7108 -6.9587 -332.6700 -124.3333 -46.8410 -204.5191 -69.0810 -130.4668 -115.8276 -45.3326 -26.3412 -41.0775 -16085.5582 -4073.3002 -891.9521 -959.8730 -709.9452 -803.5324 35.2806 -161.8139 47.3943 -3712.6498 -3106.4234 -809.6119 -120.1983 -58.7759 -285.7780 0 -2151.5294546 5.564E-9 1.948E-5 14.7403172,-8.6831759,-6.0571413,-3.3546514,-8.7067181,-5.1736273 C01 [X(C15H22N1O5P1S2)] 0.458276 0.2243989 -0.7863462 @ 0.000004230 0.000032543 0.000023090 -0.000012007 -0.000047559 0.000018590 0.000027077 0.000073363 0.000010860 -0.000041291 -0.000048129 -0.000001985 -0.000020378 -0.000043609 0.000002141 0.000001618 -0.000029979 -0.000052277 -0.000002119 -0.000013413 -0.000006176 -0.000004476 -0.000060827 0.000009498 -0.000004062 0.000008172 0.000010801 0.000000357 -0.000010271 -0.000024262 0.000001907 0.000003505 -0.000003544 -0.000004932 -0.000004987 0.000005470 0.000002857 -0.000000929 0.000007175 -0.000003548 -0.000005676 -0.000019524 -0.000003570 -0.000000848 0.000007405 0.000008049 0.000008623 0.000003937 0.000002528 -0.000002175 -0.000011311 -0.000004873 -0.000000325 -0.000002987 0.000024056 -0.000046891 -0.000012510 -0.000031613 0.000027032 0.000011069 0.000047547 -0.000012891 -0.000004686 0.000054476 0.000096204 -0.000015644 0.000022139 0.000008398 0.000009346 -0.000010639 0.000035467 0.000033960 0.000001841 0.000000912 -0.000015509 -0.000005137 -0.000003244 -0.000000262 -0.000002292 -0.000004293 -0.000005170 0.000001219 -0.000005706 -0.000003157 0.000001640 0.000000442 -0.000003050 0.000000243 -0.000001036 0.000001573 -0.000002956 0.000005474 -0.000003256 -0.000006432 0.000000168 0.000000921 0.000002575 -0.000002744 -0.000007645 0.000003070 -0.000002749 -0.000009178 0.000000250 -0.000001891 -0.000009021 0.000000828 0.000011178 -0.000003926 -0.000004106 0.000008624 0.000009176 -0.000022727 0.000016853 0.000013602 -0.000007854 0.000000716 0.000010423 -0.000009758 -0.000003378 -0.000012681 0.000001808 0.000004068 0.000015577 -0.000000985 0.000005687 0.000004962 0.000001794 0.000009750 0.000006089 -0.000002513 -0.000000216 0.000006074 -0.000001551 -0.000001602 0.000005545 -0.000002290 -0.000001817 0.000000479 369.2679609999998 AuxInfo=1/0/N:12,13,17,15,18,14,19,21,10,11,20,16,22,9,7,8,4,1;23,24,5,6,3,2/E:(1,2);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1;6.1/rA:46S1S1POOOO1O1NCC3CCC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;;;;s10;s10;s10;s11;s11;s4s14;s15;s16s17;s9;s7s19;s1s20;s4s8s9;s5;s6;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s21;s21;s9;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000031148 EM64L-G09RevD.01 25-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H22NO5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.2679609999998 0 1 AuxInfo=1/0/N:12,13,17,15,18,14,19,21,10,11,20,16,22,9,7,8,4,1;23,24,5,6,3,2/E:(1,2);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1;6.1/rA:46S1S1POOOO1O1NCC3CCC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;;;;s10;s10;s10;s11;s11;s4s14;s15;s16s17;s9;s7s19;s1s20;s4s8s9;s5;s6;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s21;s21;s9;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10373.inp" -scrdir="/scratch/" chk=000031148-Freq.chk nprocshared=12 mem=21GB #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 000031148 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 31 16 16 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000078 0.084399 0.025467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.871474e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2493.4672651096 308 700 308 103 103 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 0 369.2679609999998 AuxInfo=1/0/N:12,13,17,15,18,14,19,21,10,11,20,16,22,9,7,8,4,1;23,24,5,6,3,2/E:(1,2);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1;6.1/rA:46S1S1POOOO1O1NCC3CCC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;;;;s10;s10;s10;s11;s11;s4s14;s15;s16s17;s9;s7s19;s1s20;s4s8s9;s5;s6;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s21;s21;s9;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717185 0.000000 2.299570 2.058345 0.000000 6.855473 8.648292 7.129052 0.000000 3.192669 3.256565 1.748795 7.709853 0.000000 3.063710 3.282972 1.721745 5.606043 2.599178 0.000000 4.028732 7.271741 5.331036 4.633391 5.424004 4.749823 0.000000 5.544892 6.528124 5.247913 2.388052 6.039810 3.622271 4.831339 0.000000 4.685955 6.987791 5.329830 2.251815 5.971858 4.085174 2.752046 2.344647 0.000000 10.431771 10.560102 9.778167 5.075901 10.530518 8.129368 9.442110 4.970572 6.824215 0.000000 9.802619 10.447518 9.403435 3.789337 10.073691 7.720109 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2.205663 2.847822 1.105760 2.828327 2.891650 4.135381 4.191265 5.131425 5.166177 6.895526 8.359825 9.329392 4.964410 11.174375 6.463566 3.095781 1.786559 1.786449 0.000000 10.496188 10.331502 9.493529 5.645362 9.933696 7.825226 9.541948 5.219611 7.213397 2.207095 2.789891 3.523793 1.104928 3.458947 3.536889 4.549161 4.622181 5.057304 8.017433 9.156392 10.056846 5.866752 11.325257 6.808693 2.519348 3.802195 4.382717 3.849582 0.000000 10.839345 10.238358 9.732559 6.550547 10.402481 8.161646 10.434716 5.741964 7.937746 2.199899 3.507515 2.789167 1.106065 4.177246 4.508921 5.514903 5.779761 6.213054 8.596844 9.887487 10.706365 6.583118 11.759529 7.018841 2.503734 2.566219 3.803296 3.160663 1.792951 0.000000 9.121392 8.792987 8.100770 5.011421 8.761170 6.478332 8.671939 3.991174 6.217858 2.204220 2.836739 2.828757 1.105726 2.908941 4.096010 4.186817 5.089303 5.137698 6.836254 8.106177 8.925434 4.882073 10.158250 5.436001 3.095044 3.164704 3.848923 2.652722 1.786034 1.788432 0.000000 7.722161 8.306744 7.298734 2.781902 8.114219 5.654389 6.784136 2.241417 4.123021 2.774693 2.189984 3.000991 3.043916 1.091166 3.443072 2.170352 3.921705 3.447034 4.990137 6.333629 7.408210 2.774786 9.583873 5.136854 3.831705 3.931881 3.497189 2.413787 3.561786 3.963573 2.464332 0.000000 11.806289 12.590058 11.475377 5.322310 12.027684 9.774781 9.875383 6.321693 7.512855 2.761340 2.176269 3.885177 3.834346 3.439846 1.096434 3.899795 2.179189 3.440663 8.762684 9.854873 11.132024 6.303193 13.499121 9.188183 2.323787 4.588289 3.778048 4.606257 3.686456 4.547378 4.557622 4.351477 0.000000 11.376604 12.864338 11.435169 4.541797 11.834159 9.787432 8.700014 6.353680 6.757086 4.741942 3.450563 5.734583 5.688102 3.926204 2.180975 3.422025 1.095472 2.168993 8.166878 8.985813 10.392191 5.855592 13.285708 9.543846 4.683732 6.662566 5.497532 6.129802 5.413643 6.624047 6.078870 5.017170 2.510437 0.000000 9.183039 11.132583 9.531498 2.539627 9.903553 7.995902 6.236682 4.796624 4.521801 5.474130 3.942399 6.222998 6.200900 3.445723 3.452865 2.169819 2.193392 1.093823 5.964153 6.625912 8.081989 3.933695 11.321596 8.075536 5.906777 7.297047 6.097715 6.165673 6.059739 7.278579 6.136090 4.333394 4.359948 2.526936 0.000000 3.126582 4.920815 3.247629 3.936182 4.044579 2.011285 3.226108 2.487600 2.113295 7.447845 6.733108 7.496104 7.227864 5.345899 7.659373 5.055122 7.448762 6.239779 1.106570 2.163124 2.772382 2.576968 5.444430 2.964777 8.514525 8.264977 7.942692 6.572506 7.506542 8.019072 6.249687 4.721370 8.712023 8.379381 6.357199 0.000000 2.988662 5.525871 4.094210 4.211926 5.154126 3.401789 3.069620 3.366954 2.139128 8.105036 7.310814 7.920235 8.178489 5.901185 8.166551 5.470028 7.848273 6.572900 1.112337 2.140464 2.959066 3.062021 6.368637 4.454226 9.156848 8.740798 8.155381 6.965087 8.583776 8.974278 7.265135 5.346970 9.239084 8.733113 6.570863 1.760748 0.000000 2.465444 4.964451 2.944986 6.193241 2.547663 2.973240 2.941120 5.201377 4.220659 10.061192 9.269584 10.286035 9.664578 7.918210 10.041024 7.411062 9.634852 8.357048 3.087150 2.158099 1.107628 5.079880 3.543853 4.313013 11.089297 11.038080 10.776289 9.401067 9.742204 10.456483 8.686409 7.418228 11.092682 10.431911 8.216354 2.907312 3.658804 0.000000 2.458706 5.873786 4.070833 6.780533 3.957963 4.384316 2.575641 6.186199 4.626406 11.123546 10.214198 11.243964 10.924606 8.816870 10.897539 8.138855 10.343930 8.981528 3.505475 2.168707 1.102206 5.797307 4.568315 5.832048 12.147522 12.061602 11.592671 10.340996 11.058990 11.760934 9.975794 8.388421 11.982037 11.074848 8.682522 3.827408 3.749174 1.790551 0.000000 5.208559 7.843675 6.106502 2.357457 6.612933 4.965766 2.426389 3.236523 1.023110 7.322724 6.122637 7.540993 7.605803 4.784835 6.564826 3.782341 5.865053 4.469031 2.147491 2.622246 4.143235 2.077593 7.925615 5.718980 8.223448 8.548785 7.648639 6.857762 7.759927 8.604964 6.926520 4.747290 7.657076 6.570008 4.159905 2.993596 2.750114 4.579816 4.711109 0.000000 4.448552 3.103089 2.962740 9.759707 2.136086 4.326878 7.384443 7.929779 8.000995 12.211386 11.914075 12.271266 11.390125 10.712735 12.973492 10.701940 12.953211 11.870301 6.719540 6.398614 5.101959 8.432534 1.104770 4.923487 13.261274 12.693214 13.003473 11.314128 11.549323 11.836613 10.312876 9.912822 13.915179 13.879700 12.006692 5.991423 6.910721 4.475372 5.497474 8.667263 0.000000 3.563018 3.922258 3.081875 9.416658 2.138675 4.485353 6.284908 7.910437 7.447740 12.569196 12.063933 12.650539 11.917254 10.766820 13.015657 10.528798 12.807133 11.606739 6.114336 5.441976 3.972635 8.148795 1.105362 5.522211 13.631582 13.204889 13.274123 11.682499 12.056687 12.498158 10.851108 10.063408 14.021022 13.674006 11.585195 5.646756 6.293281 3.484965 4.071806 7.948175 1.811031 0.000000 4.782485 4.588458 3.662508 9.493558 2.055222 4.623090 6.773082 7.959662 7.785750 12.314424 11.855489 12.579225 11.494044 10.654052 12.771418 10.469435 12.607311 11.496637 6.628191 6.014938 4.735875 8.290111 1.099866 5.321903 13.326930 13.096285 13.300766 11.691064 11.496014 12.050255 10.465725 9.994074 13.722595 13.449005 11.518109 5.997310 7.058147 3.876189 4.980898 8.308798 1.811592 1.809494 0.000000 4.789252 3.188148 2.974727 6.462239 3.981505 2.137871 6.753827 4.109588 5.482014 7.535855 7.539537 7.414689 6.750898 6.499641 8.804617 6.971830 9.150228 8.327544 4.725927 5.605474 5.426650 5.152918 5.135871 1.104597 8.596234 7.737523 8.210067 6.455218 7.163119 7.097791 5.649388 5.515168 9.650172 10.202780 8.833063 3.661517 4.882792 5.082753 6.479444 6.475094 5.010674 5.815272 5.755964 0.000000 5.088282 4.048852 3.178458 6.347455 3.333100 2.130863 6.367387 4.235848 5.453947 7.723354 7.570443 7.962125 6.782457 6.553496 8.688789 6.858380 8.913968 8.080126 4.806092 5.375505 5.157795 5.141876 4.565161 1.102989 8.729407 8.364168 8.809090 7.132855 6.913627 7.242041 5.728495 5.743171 9.534718 9.895179 8.501041 3.713806 5.332079 4.490908 6.169350 6.342472 4.649381 5.419158 4.864394 1.816451 0.000000 4.963029 4.646246 3.652556 4.811005 4.362097 2.046002 5.723805 2.528356 4.127982 6.257386 6.029730 6.380512 5.556753 4.925292 7.203891 5.285458 7.447761 6.599266 3.744852 4.751027 5.004118 3.586142 5.765989 1.100890 7.320336 6.891014 7.145496 5.495773 5.849736 6.129809 4.470442 4.048074 8.096596 8.477305 7.091072 2.704287 4.207673 4.651164 6.100082 5.097492 5.959961 6.406296 6.213410 1.814414 1.821160 0.000000 C15H22NO5PS2 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 0 369.2679609999998 AuxInfo=1/0/N:12,13,17,15,18,14,19,21,10,11,20,16,22,9,7,8,4,1;23,24,5,6,3,2/E:(1,2);(1,2)(3,4)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1;6.1/rA:46S1S1POOOO1O1NCC3CCC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;;;;s10;s10;s10;s11;s11;s4s14;s15;s16s17;s9;s7s19;s1s20;s4s8s9;s5;s6;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s18;s19;s19;s21;s21;s9;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3083938 0.0741684 0.0638082 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 98470 LenC2= 15256 LenP2D= 44189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.30D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 290 290 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2150.90596818241 -2150.24959023536 0.656377947043 -2151.20339119558 -0.953800960219 -2151.41803698698 -0.214645791399 -2151.47512959686 -0.057092609882 -2151.52635021282 -0.051220615960 -2151.52865016438 -0.002299951556 -2151.52902735791 -0.000377193534 -2151.52907747167 -0.000050113763 -2151.52908501431 -0.000007542631 -2151.52923782380 -0.000152809494 -2151.52923154791 0.000006275887 -2151.52923959042 -0.000008042503 -2151.52923953707 0.000000053345 -2151.52923970138 -0.000000164313 -2151.52923971961 -0.000000018225 -2151.52923972129 -0.000000001684 -2151.52923972137 -0.000000000075 -2151.52923972142 -0.000000000051 -2151.52923972136 0.000000000065 -2151.52923972 20 2.143434393257e+03 -1.005878691383e+04 3.270356015747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147298437. IVT= 309286 IEndB= 309286 NGot= 2818572288 MDV= 1686025512 LenX= 1686025512 LenY= 1685930207 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= 47586 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= 2818571516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147002938. 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= 47586 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= 2.11D-14 1.00D-09 XBig12= 6.74D+02 8.77D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 3.17D+02 2.58D+00. 138 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.44D+00 1.65D-01. 138 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 6.72D-04 1.96D-03. 95 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.23D-07 4.53D-05. 15 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.04D-11 2.16D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 1.65D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 665 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.992 -13.650 294.447 -16.986 15.460 170.538 469.019 -52.017 635.689 -62.677 52.868 322.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4489.500S 2017-06-25T16:28:58.000+02:00 -88.12350 -88.08491 -76.51118 -18.81799 -18.81762 -18.81361 -18.78678 -18.75488 -14.03829 -10.05764 -10.02022 -9.96943 -9.96693 -9.96127 -9.95794 -9.94942 -9.91128 -9.90683 -9.90637 -9.90415 -9.89900 -9.89836 -9.88025 -9.88024 -7.72341 -7.68535 -6.48174 -5.74697 -5.74241 -5.73227 -5.71181 -5.69804 -5.69773 -4.69848 -4.69781 -4.69706 -1.01741 -0.98361 -0.98013 -0.94829 -0.94209 -0.86407 -0.77988 -0.75678 -0.72564 -0.71534 -0.69545 -0.66779 -0.66140 -0.65752 -0.64135 -0.62909 -0.61000 -0.58776 -0.56068 -0.54290 -0.53666 -0.51985 -0.50098 -0.48856 -0.47110 -0.46068 -0.44904 -0.44490 -0.44244 -0.42702 -0.42287 -0.41948 -0.41493 -0.40865 -0.40722 -0.40549 -0.40392 -0.39170 -0.38845 -0.38205 -0.37995 -0.37325 -0.36324 -0.35959 -0.34532 -0.34088 -0.33678 -0.33235 -0.32557 -0.32250 -0.31598 -0.31287 -0.30375 -0.29755 -0.28344 -0.28113 -0.27873 -0.27612 -0.26948 -0.25162 -0.23988 -0.23664 -0.23485 -0.23216 -0.22141 -0.21770 -0.20367 -0.12452 -0.09310 -0.05318 -0.04570 -0.03850 -0.03481 -0.03107 -0.00536 0.00704 0.05098 0.05657 0.07632 0.08068 0.09007 0.09622 0.09923 0.10287 0.10880 0.11257 0.11523 0.12018 0.12490 0.12682 0.13467 0.13880 0.14361 0.14786 0.15580 0.15787 0.16204 0.16295 0.16734 0.16932 0.17093 0.18068 0.18698 0.18981 0.19130 0.19721 0.19978 0.20771 0.21392 0.21931 0.22218 0.22800 0.23150 0.23727 0.24168 0.25078 0.25647 0.25898 0.26657 0.27047 0.27687 0.28142 0.28354 0.28951 0.29232 0.29671 0.30630 0.31057 0.31785 0.31832 0.33489 0.33811 0.33955 0.35012 0.36000 0.37017 0.37282 0.38111 0.38667 0.39155 0.39497 0.40175 0.40897 0.41189 0.41777 0.42739 0.43388 0.43659 0.44659 0.45460 0.45865 0.46186 0.47445 0.47905 0.48265 0.48832 0.50268 0.50991 0.52657 0.52911 0.54388 0.55098 0.55566 0.55802 0.56902 0.58222 0.58511 0.59259 0.60546 0.62358 0.62919 0.63597 0.64572 0.65074 0.66075 0.69387 0.69442 0.71262 0.71920 0.72862 0.74359 0.75494 0.77053 0.78079 0.78544 0.79982 0.81587 0.82579 0.84215 0.85951 0.86339 0.87009 0.87537 0.88291 0.90686 0.91292 0.92464 0.93521 0.95298 0.95401 0.95652 0.95993 0.97093 0.98352 1.00353 1.03068 1.04342 1.04985 1.06452 1.06860 1.07621 1.09344 1.09774 1.10145 1.11998 1.12554 1.13287 1.14449 1.16839 1.18746 1.19793 1.21296 1.22626 1.23559 1.25758 1.27838 1.32922 1.34723 1.41352 1.42239 1.47645 1.52376 1.61191 1.62249 1.70236 1.72110 4.57870 4.63104 4.67010 5.09772 5.11219 5.11701 5.12791 5.17347 5.20606 6.19475 7.26271 7.40326 22.31000 22.36455 22.38949 22.46761 22.48514 22.54355 22.54977 22.58027 22.59918 22.60961 22.62736 22.66633 22.68711 22.71317 22.79157 31.47838 41.40319 41.46589 41.49793 41.52113 41.53302 166.55156 191.44863 191.63770 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 P O O O O O N 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 0.050166 -0.210921 0.611875 -0.328971 -0.457462 -0.512400 -0.209363 -0.295750 -0.374301 -0.235697 0.590762 -0.694036 -0.692329 -0.499385 -0.490434 0.352698 -0.190637 -0.422224 -0.458503 0.280565 -0.772478 0.270017 -0.480741 -0.480831 0.205773 0.210948 0.225988 0.217447 0.225576 0.210319 0.219674 0.294202 0.235900 0.227223 0.257014 0.362554 0.269008 0.330298 0.303948 0.349035 0.248174 0.235322 0.249844 0.239575 0.238140 0.294420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S P O O O O O N C C C C C C C C C C C C C C C 0.050166 -0.210921 0.611875 -0.328971 -0.457462 -0.512400 -0.209363 -0.295750 -0.025266 -0.029924 0.590762 -0.039653 -0.036760 -0.205184 -0.254535 0.352698 0.036587 -0.165210 0.173058 0.280565 -0.138233 0.270017 0.252600 0.291305 0.00000 4.79319125e-01 -2.28841925e-01 7.72659725e-01 3.06992129e+02 -1.36504323e+01 2.94447329e+02 -1.69856592e+01 1.54602791e+01 1.70537558e+02 -11.8293 -8.2338 -5.2044 -1.6313 -0.0015 0.0004 0.0015 16.1153 18.7703 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 -10.0235 15.4289 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