Gaussian 09 GINC-KIMIK2027 CBGUSER 000178033 EM64L-G09RevD.01 14-Sep-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 241.16196099999985 0 1 AuxInfo=1/0/N:14,15,12,13,16,9,10,6,8,11,7,5,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:13.1,15.4/rA:42SP4OO1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;;s1s6;s5;s5;s3s7;s7;s7;s9;s10;s2;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23273.inp" -scrdir="/scratch/" chk=000178033.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 000178033 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 32 31 16 16 14 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 31.9720718 30.9737634 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 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 1 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 8 3 4 16 11 6 9 10 8 17 18 11 12 13 19 20 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 2.098 1.8036 1.6224 1.5059 1.7931 1.4163 1.4599 1.4633 1.4634 1.5236 1.0954 1.0985 1.5312 1.5271 1.5301 1.0975 1.0923 1.0909 1.5192 1.0974 1.0948 1.5193 1.0972 1.0927 1.0944 1.0953 1.0953 1.0952 1.0951 1.0954 1.095 1.0944 1.0945 1.0956 1.0961 1.0942 1.0955 1.0962 1.0934 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 6 6 9 5 5 5 8 8 17 11 11 11 12 12 13 1 1 1 6 6 20 5 5 5 14 14 22 5 5 5 15 15 24 3 3 3 7 7 26 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 2 2 2 40 40 41 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 3 4 16 4 16 16 11 9 10 10 8 17 18 17 18 18 12 13 19 13 19 19 6 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 105.2356 111.5157 110.5796 108.4013 111.6346 103.7085 110.7652 121.0029 110.5509 110.5533 110.3602 109.8577 110.8934 110.9358 106.5539 110.632 107.8633 110.4165 111.3561 108.5574 110.3378 108.6977 107.3722 110.343 109.384 103.9255 111.1974 113.1637 108.5405 111.1858 111.9649 110.5929 109.5861 105.659 107.6 111.1779 112.1392 111.524 109.9439 103.9183 107.7776 109.912 110.7047 107.8168 110.4346 110.1366 107.7764 111.3059 110.7882 110.822 108.0432 108.0166 107.7269 110.6834 111.2769 111.017 107.9228 107.3398 108.4544 112.5471 111.882 109.4504 109.1397 106.3446 107.1912 112.4846 111.7945 109.5877 108.9923 106.4373 107.2758 111.2444 110.2146 110.2273 108.4806 108.2266 108.3664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 16 1 1 1 3 3 3 4 4 4 2 2 2 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 5 17 17 17 18 18 18 12 12 12 13 13 13 19 19 19 11 11 11 13 13 13 19 19 19 11 11 11 12 12 12 19 19 19 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 8 8 8 3 3 3 16 16 16 16 16 16 16 16 16 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 4 16 6 20 21 11 11 11 40 41 42 40 41 42 40 41 42 7 26 27 8 17 18 8 17 18 14 22 23 14 22 23 15 24 25 15 24 25 1 20 21 1 20 21 1 20 21 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 66.4456 -58.3978 179.9995 179.9975 -57.3693 58.3859 56.4468 -179.3013 -60.004 -56.5584 -176.9275 63.5003 62.062 -58.3071 -177.8793 -178.0469 61.5839 -57.9883 -149.9994 -27.731 89.9337 -178.4808 -60.9571 58.8835 59.0129 176.5366 -63.6228 57.3805 -65.5746 174.4368 179.9996 57.0445 -62.9442 -177.3857 59.0721 -61.9118 59.9966 -63.5456 175.4705 -179.9775 58.4582 -64.0136 59.8289 -61.7353 175.7929 -57.1624 -178.7267 58.8015 -176.1929 61.3787 -57.5442 60.8688 -61.5596 179.5175 -57.1292 -179.5576 61.5195 -61.7283 58.5143 178.04 61.8018 -177.9556 -58.4299 179.2932 -60.4642 59.0615 178.4327 58.4315 -62.4679 55.4493 -64.5519 174.5487 -62.8572 177.1415 56.2422 -75.7247 47.5956 166.2563 48.587 171.9073 -69.432 164.2483 -72.4314 46.2293 -74.7939 48.2192 167.0199 49.9927 173.0058 -68.1935 165.1149 -71.872 46.9287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 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 42 42 42 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= 12246 NPrTT= 58382 LenC2= 10728 LenP2D= 32162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.01D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00306 0.00330 0.00369 0.00372 0.00488 0.00517 0.00541 0.00621 0.00678 0.00813 0.00894 0.01071 0.01850 0.02396 0.03652 0.04364 0.04445 0.04636 0.05046 0.05079 0.05349 0.05416 0.05458 0.05532 0.05566 0.05587 0.05599 0.05613 0.05627 0.05674 0.05714 0.05749 0.05790 0.05888 0.06160 0.06347 0.06496 0.07608 0.09198 0.09534 0.09717 0.09785 0.11681 0.11915 0.12524 0.12811 0.12997 0.13102 0.13210 0.13833 0.14391 0.15101 0.15758 0.15887 0.15974 0.15998 0.16010 0.16017 0.16032 0.16037 0.16058 0.16094 0.16106 0.16170 0.16288 0.16547 0.16670 0.17300 0.18145 0.19095 0.19598 0.21002 0.21742 0.22229 0.22800 0.24447 0.24674 0.26417 0.28558 0.29645 0.29803 0.30051 0.30518 0.31264 0.32022 0.33227 0.33828 0.33965 0.33994 0.34037 0.34096 0.34136 0.34163 0.34183 0.34187 0.34205 0.34224 0.34238 0.34250 0.34271 0.34295 0.34323 0.34377 0.34389 0.34491 0.34530 0.34555 0.34592 0.34692 0.34899 0.35380 0.35963 0.37448 0.38151 0.40946 0.43752 0.46464 0.50732 0.66866 RFO step: Lambda=-5.09824678D-08. 1 2 3 0.00204596 0.00000189 0.00000000 0.00000108 0.00000003 0.00000003 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 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 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 4.37356 3.60971 3.28303 3.03372 3.50626 2.81112 2.79517 2.80531 2.81729 2.90947 2.08753 2.10869 2.91052 2.92847 2.91870 2.09534 2.08244 2.08349 2.91207 2.11635 2.08871 2.91105 2.11431 2.08968 2.09733 2.08795 2.09264 2.09060 2.08770 2.08926 2.09368 2.08645 2.08934 2.08620 2.09042 2.08957 2.08623 2.09024 2.07794 2.08115 2.07910 1.67089 1.83115 1.93785 1.88553 2.05728 1.70706 2.02203 2.14177 1.99773 1.96980 1.98909 1.90519 1.91755 1.95672 1.90979 1.90762 1.86632 1.89627 1.96624 1.86491 1.94051 1.89263 1.90049 1.96173 1.84082 1.86129 1.95034 1.93191 1.91354 1.97224 1.94584 1.87593 1.91469 1.89385 1.85652 1.97003 1.93168 1.88458 1.91504 1.90440 1.85405 1.95825 1.91685 1.81347 1.94548 1.92925 1.89532 1.93734 1.95164 1.92621 1.88578 1.87622 1.88405 1.92744 1.93000 1.95801 1.87954 1.89081 1.87541 1.95251 1.92138 1.92873 1.88399 1.87698 1.89859 1.95580 1.92175 1.92559 1.88325 1.87935 1.89638 1.90541 1.89527 1.89556 1.92179 1.92175 1.92355 2.30384 0.06330 -2.17178 1.51117 -2.64277 -0.60890 -0.97511 1.19131 -2.91405 -0.88488 -2.98045 1.21081 1.00942 -1.08614 3.10511 -3.07090 1.11672 -0.97521 -1.81855 0.35550 2.38017 -2.46253 -0.36828 1.70440 1.50740 -2.68154 -0.60886 1.26711 -0.89898 -2.92712 -2.71201 1.40510 -0.62305 -2.61136 1.51779 -0.50475 1.35434 -0.79968 -2.82222 -3.03305 1.18434 -0.95383 1.15111 -0.91468 -3.05284 -0.88720 -2.95299 1.19203 -2.84772 1.27734 -0.83239 1.27734 -0.88078 -2.99051 -0.80900 -2.96713 1.20633 -1.07076 1.03657 3.13405 1.10266 -3.07320 -0.97571 -3.09164 -0.98431 1.11317 -3.05852 1.14605 -0.94732 1.09128 -0.98733 -3.08071 -0.99292 -3.07153 1.11828 -1.07028 1.02443 3.12205 1.11278 -3.07569 -0.97807 3.13427 -1.05420 1.04342 -1.06332 1.03288 3.12598 1.09990 -3.08708 -0.99399 3.12459 -1.06239 1.03071 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00006 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -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 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 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0.00026 0.00025 0.00025 0.00029 0.00028 0.00027 0.00031 0.00030 0.00030 0.00018 0.00016 0.00020 0.00033 0.00031 0.00035 0.00034 0.00032 0.00036 -0.00016 -0.00012 -0.00014 -0.00022 -0.00018 -0.00020 -0.00013 -0.00009 -0.00012 0.00015 -0.00021 0.00003 -0.00004 -0.00004 0.00025 0.00003 -0.00006 -0.00014 -0.00001 0.00004 0.00002 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00006 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00010 0.00016 -0.00002 0.00011 -0.00015 0.00037 -0.00039 -0.00026 -0.00006 -0.00002 0.00016 0.00006 0.00007 -0.00008 0.00014 -0.00004 -0.00015 -0.00005 -0.00007 -0.00006 0.00014 0.00005 -0.00002 0.00005 0.00025 0.00004 -0.00004 -0.00015 -0.00014 -0.00008 0.00005 0.00004 0.00004 0.00001 -0.00005 0.00007 0.00006 -0.00010 0.00000 -0.00012 0.00008 -0.00040 -0.00003 0.00017 0.00003 0.00019 0.00007 0.00000 -0.00006 0.00003 0.00000 -0.00003 0.00006 -0.00001 0.00008 -0.00010 0.00001 0.00004 -0.00001 -0.00005 0.00005 0.00003 -0.00006 0.00002 0.00001 0.00015 0.00000 -0.00012 0.00002 -0.00003 -0.00003 0.00029 -0.00003 -0.00018 -0.00003 0.00008 -0.00012 -0.00062 -0.00053 -0.00010 0.00085 0.00100 0.00098 -0.00026 -0.00026 -0.00055 -0.00277 -0.00289 -0.00262 -0.00242 -0.00254 -0.00227 -0.00255 -0.00266 -0.00239 -0.00153 -0.00180 -0.00166 0.00092 0.00117 0.00098 0.00075 0.00101 0.00081 0.00048 0.00045 0.00047 0.00056 0.00053 0.00055 -0.00174 -0.00184 -0.00191 -0.00179 -0.00189 -0.00196 0.00018 -0.00015 0.00016 -0.00004 -0.00037 -0.00005 0.00009 -0.00024 0.00007 -0.00019 0.00012 -0.00011 -0.00029 0.00002 -0.00021 -0.00019 0.00013 -0.00011 0.00138 0.00134 0.00140 0.00135 0.00132 0.00138 0.00145 0.00141 0.00147 0.00070 0.00065 0.00068 0.00071 0.00065 0.00068 0.00057 0.00051 0.00055 0.00096 0.00088 0.00094 0.00099 0.00091 0.00098 0.00095 0.00088 0.00094 0.00000 0.00013 0.00001 0.00013 0.00026 0.00015 0.00016 0.00029 0.00018 4.37371 3.60950 3.28307 3.03367 3.50622 2.81137 2.79520 2.80525 2.81715 2.90946 2.08757 2.10871 2.91046 2.92849 2.91869 2.09534 2.08245 2.08354 2.91208 2.11636 2.08871 2.91104 2.11437 2.08969 2.09730 2.08794 2.09266 2.09059 2.08770 2.08925 2.09368 2.08646 2.08936 2.08620 2.09043 2.08957 2.08624 2.09024 2.07793 2.08117 2.07910 1.67079 1.83131 1.93783 1.88564 2.05713 1.70743 2.02164 2.14151 1.99767 1.96978 1.98925 1.90525 1.91762 1.95664 1.90994 1.90758 1.86617 1.89623 1.96617 1.86485 1.94065 1.89268 1.90048 1.96178 1.84107 1.86133 1.95031 1.93176 1.91340 1.97216 1.94589 1.87597 1.91472 1.89386 1.85646 1.97010 1.93174 1.88448 1.91504 1.90428 1.85413 1.95785 1.91682 1.81364 1.94551 1.92944 1.89539 1.93733 1.95158 1.92624 1.88578 1.87619 1.88411 1.92743 1.93007 1.95791 1.87955 1.89085 1.87540 1.95246 1.92143 1.92877 1.88393 1.87700 1.89860 1.95595 1.92176 1.92547 1.88327 1.87932 1.89634 1.90570 1.89524 1.89538 1.92176 1.92183 1.92343 2.30322 0.06277 -2.17188 1.51202 -2.64177 -0.60792 -0.97538 1.19105 -2.91460 -0.88765 -2.98333 1.20819 1.00700 -1.08868 3.10285 -3.07345 1.11406 -0.97760 -1.82008 0.35370 2.37851 -2.46161 -0.36711 1.70537 1.50815 -2.68053 -0.60805 1.26758 -0.89853 -2.92666 -2.71145 1.40563 -0.62250 -2.61310 1.51595 -0.50665 1.35255 -0.80158 -2.82419 -3.03288 1.18419 -0.95366 1.15108 -0.91504 -3.05289 -0.88712 -2.95323 1.19210 -2.84791 1.27746 -0.83250 1.27705 -0.88076 -2.99072 -0.80919 -2.96700 1.20622 -1.06939 1.03791 3.13545 1.10401 -3.07188 -0.97433 -3.09019 -0.98290 1.11465 -3.05782 1.14670 -0.94664 1.09198 -0.98668 -3.08002 -0.99235 -3.07102 1.11883 -1.06933 1.02531 3.12300 1.11376 -3.07478 -0.97710 3.13522 -1.05332 1.04437 -1.06332 1.03301 3.12600 1.10003 -3.08682 -0.99384 3.12475 -1.06210 1.03088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.008131 0.002046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.956359e-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 1 1 2 2 2 3 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 8 3 4 16 11 6 9 10 8 17 18 11 12 13 19 20 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 2.3144 1.9102 1.7373 1.6054 1.8554 1.4876 1.4791 1.4845 1.4908 1.5396 1.1047 1.1159 1.5402 1.5497 1.5445 1.1088 1.102 1.1025 1.541 1.1199 1.1053 1.5405 1.1188 1.1058 1.1099 1.1049 1.1074 1.1063 1.1048 1.1056 1.1079 1.1041 1.1056 1.104 1.1062 1.1058 1.104 1.1061 1.0996 1.1013 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 6 6 9 5 5 5 8 8 17 11 11 11 12 12 13 1 1 1 6 6 20 5 5 5 14 14 22 5 5 5 15 15 24 3 3 3 7 7 26 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 2 2 2 40 40 41 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 3 4 16 4 16 16 11 9 10 10 8 17 18 17 18 18 12 13 19 13 19 19 6 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 95.7347 104.9173 111.0309 108.0327 117.8733 97.8071 115.8536 122.7143 114.4617 112.8613 113.9665 109.1595 109.8675 112.112 109.4232 109.2985 106.9322 108.6484 112.6573 106.8518 111.1829 108.4395 108.8902 112.3987 105.4711 106.6439 111.7464 110.6902 109.6379 113.001 111.4885 107.4829 109.7034 108.5094 106.3705 112.8742 110.6769 107.9787 109.7235 109.1139 106.2295 112.1995 109.8276 103.9043 111.4676 110.5381 108.5941 111.0013 111.8206 110.3636 108.0471 107.4998 107.9478 110.4342 110.5807 112.1859 107.6895 108.3353 107.4531 111.8706 110.0869 110.5084 107.9444 107.5433 108.7812 112.0591 110.1084 110.3281 107.9023 107.679 108.6543 109.1721 108.5912 108.6077 110.1104 110.1081 110.2114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 16 1 1 1 3 3 3 4 4 4 2 2 2 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 5 17 17 17 18 18 18 12 12 12 13 13 13 19 19 19 11 11 11 13 13 13 19 19 19 11 11 11 12 12 12 19 19 19 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 8 8 8 3 3 3 16 16 16 16 16 16 16 16 16 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 4 16 6 20 21 11 11 11 40 41 42 40 41 42 40 41 42 7 26 27 8 17 18 8 17 18 14 22 23 14 22 23 15 24 25 15 24 25 1 20 21 1 20 21 1 20 21 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 132.0002 3.6271 -124.4337 86.5838 -151.4194 -34.8871 -55.8699 68.2568 -166.9627 -50.6998 -170.767 69.3744 57.8356 -62.2315 177.9098 -175.9494 63.9835 -55.8752 -104.1952 20.3688 136.3736 -141.0925 -21.101 97.6547 86.3675 -153.641 -34.8853 72.5998 -51.5076 -167.7117 -155.3866 80.506 -35.698 -149.6201 86.9631 -28.9199 77.5982 -45.8186 -161.7015 -173.7812 67.8579 -54.6502 65.9539 -52.407 -174.9151 -50.833 -169.1939 68.298 -163.1624 73.1862 -47.6923 73.1864 -50.465 -171.3435 -46.3525 -170.0039 69.1176 -61.3502 59.3908 179.5679 63.1777 -176.0813 -55.9042 -177.1381 -56.3971 63.78 -175.2404 65.6639 -54.2776 62.5256 -56.57 -176.5115 -56.8901 -175.9857 64.0728 -61.3228 58.6956 178.8804 63.7573 -176.2243 -56.0395 179.5807 -60.401 59.7838 -60.9236 59.1799 179.1056 63.0196 -176.8769 -56.9512 179.026 -60.8706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.16196099999985 AuxInfo=1/0/N:14,15,12,13,16,9,10,6,8,11,7,5,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:13.1,15.4/rA:42SP4OO1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;;s1s6;s5;s5;s3s7;s7;s7;s9;s10;s2;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.097961 0.000000 3.087101 1.622377 0.000000 2.981659 1.505914 2.588706 0.000000 4.048797 5.541657 5.889552 5.730772 0.000000 2.735831 4.499155 5.047618 4.905902 1.459857 0.000000 4.550275 3.894375 2.414080 4.940351 6.393719 5.778639 0.000000 1.803572 3.105318 3.638211 3.473102 2.442047 1.523593 4.719766 0.000000 5.136729 6.841769 7.227703 7.095824 1.463327 2.402566 7.560743 3.749941 0.000000 4.513781 5.690146 6.175285 5.486840 1.463372 2.402637 7.032657 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7.896619 3.874839 3.696665 1.783967 1.788196 0.000000 6.192421 4.773284 4.113381 4.237683 7.561712 7.255335 2.190934 6.205188 9.035940 6.927170 3.521075 2.825325 1.105590 9.823974 7.089163 6.171530 8.214355 7.110299 2.495651 6.699091 5.242097 9.535151 9.317008 7.587330 5.909577 3.817905 4.357256 3.239482 3.821225 2.592417 0.000000 4.891994 4.048463 3.680371 3.576644 6.251286 5.941742 2.194559 4.729792 7.719981 5.865878 2.875431 2.780678 1.107929 8.335084 6.045427 5.766627 6.846136 6.013673 3.099191 5.065560 3.796126 8.320876 8.065371 6.696773 4.928765 2.639495 3.827312 2.616867 3.821938 3.069674 1.787242 0.000000 4.720852 3.094677 2.873244 2.458665 6.094797 5.660920 2.211885 4.748395 7.567051 5.498525 2.809848 3.526999 1.104100 8.430535 5.954328 4.530171 6.622079 5.400472 2.567534 5.429840 3.827171 7.956862 7.937651 6.087303 4.421771 3.030576 3.860137 3.838856 4.393697 3.813056 1.791470 1.783345 0.000000 4.929818 6.537154 7.960931 6.431732 2.826683 2.908694 9.298264 3.717721 2.206005 4.282159 8.284427 10.139175 8.843084 1.105633 5.027000 7.261841 2.191569 3.796813 10.050037 3.397884 4.555942 2.576569 3.099907 4.673032 4.893583 7.434320 8.877367 9.614184 10.682216 10.952571 9.788446 8.261865 8.350393 0.000000 5.746699 7.156693 8.520864 6.722622 2.778682 3.566868 9.430522 4.118451 2.182194 3.993011 8.642394 10.160114 8.754467 1.103969 4.169057 8.187667 3.360487 4.563649 10.272760 3.629144 4.627122 3.106095 2.501531 4.575879 4.759051 7.712093 9.346904 9.535668 10.834066 10.854306 9.588504 8.026568 8.341005 1.786975 0.000000 6.568025 7.923678 9.440837 7.555958 3.473472 4.136542 10.674982 5.147244 2.189245 4.639497 9.790181 11.542756 10.036304 1.106203 5.048285 8.606407 3.638594 4.893585 11.422152 4.883412 5.787858 2.506575 2.504965 4.820295 5.534666 8.946056 10.468555 11.005623 12.173672 12.275198 10.894683 9.425011 9.488521 1.784217 1.796882 0.000000 6.731405 6.914942 8.333759 5.712745 2.827773 4.262785 8.833574 4.891823 2.970776 2.207975 8.577736 9.766747 7.662555 3.993018 1.105752 7.996653 4.924373 4.673207 9.511989 5.067485 4.587929 3.712658 2.203108 2.573819 3.107336 7.892585 9.570643 9.359911 10.683323 10.153729 8.173138 7.087666 7.054492 4.873882 3.818164 4.516600 0.000000 5.780719 5.918868 7.114244 4.712818 2.783868 3.919787 7.295225 3.968290 3.642737 2.182006 7.138819 8.110998 6.107886 4.463640 1.103983 7.306621 4.774381 4.424705 8.055889 4.089681 3.392219 4.531042 3.344357 3.105376 2.513936 6.414046 8.140825 7.653862 9.053818 8.474465 6.619152 5.427582 5.645510 5.088249 4.061264 5.286796 1.786605 0.000000 6.635976 6.241921 7.533637 4.797385 3.476041 4.598055 7.816892 4.984400 4.169388 2.186404 7.803709 8.823711 6.508038 5.388679 1.106108 7.354069 5.522730 4.711490 8.385858 5.413110 4.344000 4.735784 3.666233 2.508822 2.506494 7.285078 8.869008 8.561736 9.795083 9.084089 6.869854 6.076751 5.836088 6.085565 5.265734 6.060557 1.785783 1.795389 0.000000 3.410108 2.447814 2.855327 3.829608 6.461098 5.135019 5.358999 4.865390 7.481093 6.621761 4.219560 6.646180 5.839213 8.127417 7.983375 1.099596 5.386365 4.425493 5.272600 5.728635 5.047971 7.256699 8.347163 6.752396 5.842265 4.551919 4.401625 6.988538 6.703430 7.502675 6.748617 6.282745 5.213790 7.529520 8.596990 8.992570 8.813645 8.089894 8.288204 0.000000 4.360199 2.440986 2.888597 3.209695 6.581616 5.512570 5.042786 5.341134 7.696928 6.329720 4.367090 6.515357 5.240293 8.625054 7.589574 1.101299 6.044789 4.633237 4.747176 6.350671 5.188335 7.475956 8.388180 6.340144 5.430152 4.882921 4.816368 7.019279 6.738522 7.167280 5.962086 5.884022 4.424174 8.233725 9.069266 9.502278 8.500030 7.793959 7.655427 1.804084 0.000000 3.585701 2.440459 3.688158 3.151552 5.339026 4.178792 6.010459 4.383097 6.262253 5.327774 5.071016 7.443510 6.031246 7.145766 6.763019 1.100210 4.539717 3.219271 6.002164 5.404763 4.523596 5.912670 7.039470 5.246368 4.643439 5.220433 5.576831 7.714103 7.738101 8.201908 6.893778 6.397357 5.163963 6.712924 7.721742 7.944905 7.530515 7.074853 7.011294 1.803166 1.805698 0.000000 0.6048608 0.1846633 0.1695160 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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 58382 LenC2= 10620 LenP2D= 31662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.74D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1377.53521731003 -1377.11788782369 0.417329486334 -1377.84542559123 -0.727537767538 -1378.13073823681 -0.285312645579 -1378.17152566391 -0.040787427101 -1378.18525599165 -0.013730327736 -1378.18623886499 -0.000982873344 -1378.18639159785 -0.000152732856 -1378.18641436264 -0.000022764797 -1378.18642200184 -0.000007639195 -1378.18643753155 -0.000015529710 -1378.18643724991 0.000000281635 -1378.18643795298 -0.000000703064 -1378.18643818379 -0.000000230808 -1378.18643820777 -0.000000023982 -1378.18643820837 -0.000000000598 -1378.18643820849 -0.000000000124 -1378.18643820850 -0.000000000010 -1378.18643821 18 1.374523647734e+03 -6.235214139327e+03 1.987676778074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.69614093e-02 1.24096388e+00 -1.15724370e+00 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 16 15 8 8 7 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 0.010487978 0.011663643 -0.074996947 -0.017447102 -0.020188857 -0.023250404 -0.008792477 0.032641392 0.039888883 0.024883276 -0.061991282 0.070946951 -0.002721047 0.001750455 0.004861724 -0.015372059 0.002992563 0.000321383 0.005813202 0.001164355 0.000412668 0.004978425 -0.003630032 0.025154264 -0.000572499 0.019627785 -0.001984730 0.002589108 0.007585322 0.020454947 -0.014941531 0.025880289 -0.003968405 -0.005250965 -0.000842840 -0.001646516 0.001780867 -0.002132607 0.003961398 0.005570785 0.005248974 -0.011504908 0.011133629 -0.004550356 0.007347579 -0.011994444 -0.001648422 -0.028776177 0.002607705 0.004407001 -0.003447256 0.001839417 -0.011916810 -0.008529242 -0.005309741 -0.003143966 0.004441456 0.002061807 0.006397402 0.003193874 0.004868387 -0.001631144 0.006372704 0.006916264 -0.012114865 -0.005974697 0.001795609 -0.002330422 0.007839591 0.004104754 -0.012401653 -0.006934756 -0.009010914 -0.001543535 -0.002598527 0.007277029 0.003914451 -0.009936000 -0.009912808 0.001657627 -0.002899382 0.003882427 0.001573841 -0.006282775 -0.007544067 0.000556565 -0.002791368 0.000625282 0.004942248 0.002903990 0.000519259 0.005739389 0.002652686 0.004678329 0.001000234 -0.006793156 0.002337370 -0.005121417 0.003280688 -0.004082498 -0.000682127 -0.005074542 -0.004036183 0.002369835 0.003711670 0.005606789 0.003009422 -0.002668937 0.006393712 0.002305606 -0.001221960 -0.002670823 0.005298101 -0.000245636 0.000679886 -0.004321908 0.005131503 -0.004182651 0.002684543 -0.006197159 -0.001444415 0.000040831 0.006795174 0.001854927 -0.004259630 -0.001949652 0.074996947 0.014242346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1378.25049889517 -1378.25050902877 -0.000010133600 -1378.25050885899 0.000000169782 -1378.25050905305 -0.000000194060 -1378.25050907376 -0.000000020704 -1378.25050907647 -0.000000002716 -1378.25050907673 -0.000000000259 -1378.25050907676 -0.000000000031 -1378.25050907677 -0.000000000007 -1378.25050908 9 1.372714982908e+03 -6.169892059474e+03 1.956678421417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -88.088394 -76.473496 -18.788097 -18.744690 -13.980927 -9.949592 -9.922897 -9.922355 -9.918814 -9.914645 -9.905870 -9.903369 -9.885563 -9.879469 -9.872610 -9.869919 -7.688591 -6.445645 -5.711433 -5.707539 -5.698264 -4.662935 -4.661813 -4.659966 -0.940673 -0.876191 -0.829372 -0.727503 -0.717173 -0.689625 -0.678929 -0.655029 -0.618869 -0.609380 -0.608611 -0.552859 -0.549014 -0.517946 -0.499990 -0.499123 -0.442150 -0.429272 -0.422507 -0.416436 -0.407048 -0.394915 -0.392573 -0.388680 -0.386871 -0.381569 -0.374056 -0.362435 -0.352651 -0.343512 -0.336427 -0.332603 -0.329178 -0.325932 -0.314768 -0.308526 -0.306417 -0.301945 -0.296616 -0.294395 -0.287397 -0.284762 -0.278278 -0.277050 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74111 1.22725 0.97894 1.00795 1.07080 0.90808 1.79354 1.80518 1.79465 0.21201 0.21053 0.21257 0.63003 0.77487 0.63210 0.53079 0.86804 0.66104 0.74232 1.22719 0.95545 1.02614 1.02297 0.47471 1.82716 1.83112 1.83036 0.16625 0.16511 0.16522 0.52276 0.57573 0.56013 0.27381 0.39860 0.28161 1.13244 0.85939 0.93777 0.95202 1.05834 1.03643 1.29871 0.38642 0.31998 0.52754 1.13271 0.85912 0.95958 1.02885 1.11763 1.19902 0.99053 0.45640 0.50847 0.36804 1.15937 0.83097 0.82581 0.74756 0.89280 1.22516 0.89814 0.03973 0.43771 0.04460 1.17437 0.81421 0.73599 0.60353 0.84465 0.89082 0.88852 0.03938 0.14603 0.14534 1.17435 0.81420 0.72943 0.52264 0.88481 0.87642 0.84868 0.09757 0.06727 0.02662 1.17445 0.81407 0.72597 0.79136 0.79120 0.91064 0.90552 0.14326 0.20726 0.24952 1.17436 0.81428 0.73451 0.61251 0.80806 0.90178 0.91097 0.08366 0.16432 0.12644 1.17435 0.81425 0.73280 0.63201 0.94481 0.89558 0.78409 0.19443 0.15629 0.02652 1.17449 0.81412 0.75011 0.61826 0.95317 0.67081 0.93575 0.17097 0.04076 0.13036 1.17427 0.81436 0.72439 0.69377 0.90824 0.87137 0.92067 0.20809 0.14358 0.23670 1.17425 0.81434 0.72351 0.70365 0.88913 0.93502 0.88416 0.16169 0.24460 0.17121 1.17426 0.81434 0.72732 0.67706 0.90843 0.90427 0.89047 0.20545 0.19832 0.17100 1.17426 0.81435 0.72761 0.67236 0.90802 0.90235 0.89234 0.20472 0.19723 0.17393 1.17417 0.81436 0.71887 0.80596 0.94885 0.85723 0.94645 0.21412 0.16092 0.22772 0.51625 0.26831 0.51186 0.27289 0.51395 0.27136 0.50843 0.20676 0.50391 0.18739 0.51291 0.29921 0.51772 0.27319 0.51335 0.29899 0.51335 0.22573 0.51016 0.28183 0.51539 0.26557 0.50955 0.28262 0.51125 0.27579 0.51034 0.26645 0.51126 0.28218 0.50941 0.29537 0.50613 0.22424 0.51250 0.27956 0.50908 0.26344 0.50946 0.28404 0.51259 0.28553 0.50937 0.26600 0.50932 0.28199 0.50029 0.22782 0.49948 0.21691 0.50045 0.23513 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 S P O O N 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 -0.059498 0.953359 -0.509052 -0.620351 -0.101841 -0.282842 -0.041984 -0.713248 -0.330884 -0.355122 -0.258802 -0.695430 -0.701548 -0.670931 -0.667175 -0.868638 0.215445 0.215249 0.214697 0.284810 0.308704 0.187883 0.209099 0.187666 0.260915 0.208017 0.219044 0.207834 0.212957 0.223216 0.206559 0.195214 0.269628 0.207944 0.227484 0.206507 0.201883 0.224626 0.208690 0.271888 0.283604 0.264425 0.00000 -1.14789996e-01 -2.76457351e-01 -4.00067150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2918 -0.7027 -1.0169 1.2700 -107.2789 -109.4910 -120.7730 -3.1610 -0.4752 3.5341 5.2354 3.0233 -8.2587 -3.1610 -0.4752 3.5341 17.7754 -76.0509 126.2356 -15.1622 -18.7374 34.7839 5.6155 -22.3534 29.9206 -5.9624 -6465.8861 -1327.1539 -1579.1939 353.5501 182.2275 495.3354 -171.1676 195.0620 -174.2336 -1310.8719 -1334.9207 -480.9353 -53.9111 76.4310 149.8680 0 -1378.2505091 2.384E-9 1.519E-5 3.892391,2.2477559,-6.1401469,-2.3501064,-0.3533292,2.6275424 C01 [X(C11H26N1O2P1S1)] -0.11479 -0.2764574 -0.4000671 @ 0.000036053 -0.000008679 0.000020305 0.000003957 0.000009715 -0.000025363 0.000009356 -0.000054515 0.000028588 -0.000015211 0.000000066 0.000000955 -0.000001704 0.000020457 0.000040809 -0.000016352 -0.000003278 -0.000027422 0.000004406 -0.000017810 0.000005983 -0.000050609 -0.000016353 -0.000038391 0.000015686 -0.000006526 -0.000007941 0.000008132 -0.000009166 0.000011064 -0.000017856 0.000096470 -0.000010903 -0.000006454 0.000008272 -0.000012550 0.000002425 -0.000004367 -0.000010068 0.000001176 -0.000000134 0.000019496 0.000008317 -0.000014044 -0.000014822 -0.000005323 0.000020356 -0.000013241 0.000000748 -0.000010525 -0.000001276 0.000000962 0.000000984 0.000001921 -0.000001639 0.000001419 -0.000010208 0.000011144 0.000005603 0.000014473 0.000007064 0.000003512 0.000004959 0.000004179 -0.000003506 0.000005611 -0.000006036 -0.000003055 0.000009491 -0.000006783 -0.000012484 -0.000001521 -0.000003112 0.000015270 -0.000000537 0.000002894 -0.000006363 0.000008359 0.000008076 0.000005478 -0.000007032 0.000002423 0.000003925 -0.000001610 0.000003896 -0.000000974 -0.000000634 0.000005696 0.000004912 0.000001085 -0.000001413 -0.000002836 -0.000000731 -0.000001096 0.000001428 0.000001552 -0.000001974 -0.000004954 -0.000006448 -0.000004723 0.000004914 0.000003940 0.000006904 0.000000619 0.000003059 0.000001860 -0.000004026 0.000001680 -0.000001413 -0.000003115 0.000009476 -0.000003946 -0.000002460 0.000005729 -0.000005985 -0.000008598 0.000003530 -0.000004278 -0.000006897 -0.000002874 0.000003895 -0.000000733 -0.000003116 0.000006660 0.000001997 -0.000005378 241.16196099999985 AuxInfo=1/0/N:14,15,9,10,6,8,5,1;12,13,16,11,7,4,3,2/E:(1,2)(3,4);(1,2)/CRV:8.1;6.1/rA:42S1POO1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s1s6;s5;s5;s3s7;s7;s7;s9;s10;s2;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178033 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C11H26NO2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.16196099999985 0 1 AuxInfo=1/0/N:14,15,9,10,6,8,5,1;12,13,16,11,7,4,3,2/E:(1,2)(3,4);(1,2)/CRV:8.1;6.1/rA:42S1POO1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s1s6;s5;s5;s3s7;s7;s7;s9;s10;s2;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24935.inp" -scrdir="/scratch/" chk=000178033-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 000178033 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 32 31 16 16 14 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 31.9720718 30.9737634 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 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 1 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000075 0.073600 0.026709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.592449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.2481178998 228 512 228 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 42 42 42 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 0 241.16196099999985 AuxInfo=1/0/N:14,15,9,10,6,8,5,1;12,13,16,11,7,4,3,2/E:(1,2)(3,4);(1,2)/CRV:8.1;6.1/rA:42S1POO1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s1s6;s5;s5;s3s7;s7;s7;s9;s10;s2;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314388 0.000000 3.231831 1.737307 0.000000 3.255821 1.605375 2.864142 0.000000 4.189983 4.866446 6.415560 4.183161 0.000000 2.874112 3.792241 5.363110 3.553725 1.479138 0.000000 4.957420 3.774014 2.513242 4.033873 7.513664 6.814607 0.000000 1.910177 3.144624 4.406552 3.109353 2.460310 1.539624 5.591150 0.000000 5.305598 6.173986 7.773242 5.573171 1.484506 2.492006 8.981744 3.708782 0.000000 4.845416 4.823796 6.359440 3.710563 1.490845 2.474649 7.250643 3.212685 2.494867 0.000000 3.642535 2.832772 1.487581 3.619463 6.822193 5.897400 1.540179 4.644364 8.230166 6.823248 0.000000 5.914575 5.152485 3.830483 5.445179 8.541538 7.895408 1.549682 6.528900 9.995125 8.372819 2.509993 0.000000 5.095732 3.786759 3.172973 3.403972 6.740596 6.310559 1.544511 5.199986 8.224708 6.255088 2.567177 2.552801 0.000000 5.561327 6.920902 8.401559 6.557092 2.523134 3.157201 9.579328 4.066944 1.540999 3.824889 8.706682 10.436851 8.952703 0.000000 5.994316 5.970542 7.331984 4.695022 2.526074 3.782617 7.769246 4.217026 3.205926 1.540461 7.569228 8.736542 6.579396 4.328227 0.000000 3.384914 1.855432 2.708617 2.935589 5.832571 4.637935 5.097048 4.472290 6.911516 5.796743 4.151040 6.514192 5.305069 7.727323 7.135877 0.000000 3.106017 4.459540 5.973671 4.504754 2.125734 1.104673 7.585734 2.172996 2.526480 3.383387 6.520421 8.610646 7.226551 2.760922 4.632195 5.072765 0.000000 2.971309 3.288272 4.988458 3.048265 2.162312 1.115870 6.671093 2.179722 3.096189 2.601592 5.777070 7.905964 6.190582 4.025213 4.100687 3.815480 1.784230 0.000000 5.563412 4.043404 2.622913 4.366753 8.189728 7.438010 1.108804 6.337366 9.650240 7.834840 2.142835 2.172088 2.173445 10.341568 8.426889 5.022342 8.211252 7.144908 0.000000 2.446661 4.081341 5.120810 4.104566 2.800544 2.200455 6.051806 1.101979 3.837945 3.788765 5.098335 6.769976 5.705516 3.797989 4.528618 5.453998 2.488452 3.105093 6.910178 0.000000 2.463900 2.909637 4.079829 2.444394 2.679338 2.187585 4.907490 1.102538 4.118080 2.921869 4.216599 5.881767 4.294940 4.698536 3.734781 4.492507 3.092544 2.578804 5.673215 1.801830 0.000000 5.516964 6.264850 7.943339 5.759397 2.162407 2.727337 9.398689 4.183479 1.119923 2.953838 8.581056 10.515809 8.707159 2.189205 3.920283 6.700429 2.580939 2.994472 9.972497 4.488389 4.671519 0.000000 6.224580 6.895310 8.483995 6.080639 2.100314 3.405609 9.505790 4.512011 1.105299 2.549786 8.898291 10.505014 8.600408 2.162822 2.770766 7.689370 3.603777 3.922197 10.177986 4.621896 4.716917 1.781484 0.000000 5.451628 5.228697 6.852868 4.122937 2.156938 2.975991 7.935842 4.015064 2.674197 1.118845 7.502870 9.161255 6.953784 4.186834 2.188185 5.877289 3.743037 2.774322 8.405733 4.691052 3.825888 2.732718 2.624929 0.000000 4.265536 3.882437 5.358447 2.643124 2.112621 2.499423 6.214842 2.849713 3.403804 1.105814 5.844654 7.397116 5.224420 4.626620 2.170584 4.969661 3.571258 2.398264 6.756950 3.623709 2.294735 3.781871 3.623238 1.779385 0.000000 3.042807 2.867384 2.136514 3.526451 6.105266 5.234321 2.203434 3.846537 7.494607 6.248022 1.109859 2.882396 2.771733 7.852899 6.933606 4.454616 5.830319 5.305497 3.081345 4.146024 3.458746 7.940470 8.167111 7.034851 5.357217 0.000000 4.092540 3.578199 2.055142 4.607867 7.672292 6.641383 2.187917 5.372392 9.031461 7.793845 1.104893 2.655907 3.518854 9.398495 8.587690 4.592956 7.138055 6.535536 2.544213 5.733512 5.101368 9.351355 9.765071 8.464380 6.845932 1.798500 0.000000 5.690896 5.323563 4.221503 5.563818 8.165179 7.590014 2.204054 6.142026 9.585189 8.108666 2.775001 1.107379 2.841215 9.902589 8.381361 6.861770 8.268244 7.755337 3.102397 6.216957 5.526992 10.194415 10.084340 8.989557 7.214977 2.704985 2.971961 0.000000 6.232848 5.571398 4.050112 6.124020 9.265907 8.489449 2.213575 7.110440 10.696461 9.195710 2.770777 1.106300 3.524976 11.072829 9.661676 6.741306 9.115534 8.475663 2.511780 7.331725 6.588053 11.169414 11.280811 9.961318 8.218170 3.287068 2.453659 1.791439 0.000000 6.878369 5.940685 4.669937 6.022606 9.191834 8.664585 2.193971 7.338789 10.660967 8.882058 3.480447 1.104762 2.772289 11.170866 9.110747 7.283441 9.449245 8.654499 2.537112 7.595581 6.588115 11.209319 11.085723 9.657416 7.896619 3.874839 3.696665 1.783967 1.788196 0.000000 6.192422 4.773284 4.113381 4.237683 7.561713 7.255335 2.190935 6.205189 9.035940 6.927171 3.521075 2.825324 1.105590 9.823975 7.089163 6.171531 8.214355 7.110299 2.495651 6.699091 5.242098 9.535151 9.317008 7.587330 5.909577 3.817905 4.357256 3.239482 3.821225 2.592417 0.000000 4.891994 4.048464 3.680371 3.576644 6.251286 5.941743 2.194559 4.729792 7.719981 5.865878 2.875431 2.780678 1.107929 8.335084 6.045427 5.766627 6.846136 6.013673 3.099191 5.065560 3.796127 8.320876 8.065371 6.696773 4.928765 2.639494 3.827312 2.616867 3.821938 3.069673 1.787242 0.000000 4.720853 3.094678 2.873245 2.458666 6.094798 5.660920 2.211885 4.748395 7.567052 5.498526 2.809848 3.526999 1.104100 8.430536 5.954328 4.530171 6.622080 5.400472 2.567534 5.429841 3.827172 7.956863 7.937652 6.087303 4.421771 3.030576 3.860137 3.838856 4.393697 3.813056 1.791470 1.783345 0.000000 4.929818 6.537153 7.960930 6.431732 2.826682 2.908694 9.298263 3.717721 2.206004 4.282158 8.284426 10.139175 8.843083 1.105633 5.026999 7.261841 2.191569 3.796812 10.050036 3.397883 4.555941 2.576568 3.099906 4.673031 4.893583 7.434320 8.877368 9.614184 10.682216 10.952571 9.788445 8.261865 8.350393 0.000000 5.746699 7.156693 8.520863 6.722622 2.778682 3.566868 9.430521 4.118451 2.182194 3.993011 8.642394 10.160114 8.754467 1.103969 4.169057 8.187667 3.360487 4.563649 10.272759 3.629143 4.627121 3.106095 2.501531 4.575879 4.759051 7.712092 9.346904 9.535668 10.834066 10.854305 9.588504 8.026568 8.341005 1.786975 0.000000 6.568025 7.923677 9.440837 7.555957 3.473471 4.136541 10.674981 5.147244 2.189245 4.639496 9.790180 11.542756 10.036303 1.106202 5.048285 8.606407 3.638594 4.893585 11.422152 4.883411 5.787857 2.506575 2.504964 4.820295 5.534666 8.946056 10.468555 11.005623 12.173672 12.275198 10.894683 9.425011 9.488521 1.784217 1.796882 0.000000 6.731405 6.914941 8.333759 5.712744 2.827772 4.262785 8.833573 4.891824 2.970776 2.207975 8.577735 9.766747 7.662554 3.993018 1.105752 7.996652 4.924372 4.673207 9.511989 5.067484 4.587928 3.712658 2.203108 2.573819 3.107336 7.892584 9.570643 9.359910 10.683323 10.153728 8.173138 7.087666 7.054492 4.873882 3.818164 4.516600 0.000000 5.780720 5.918868 7.114244 4.712818 2.783868 3.919787 7.295225 3.968291 3.642737 2.182007 7.138819 8.110998 6.107885 4.463641 1.103983 7.306621 4.774382 4.424706 8.055888 4.089681 3.392219 4.531043 3.344357 3.105376 2.513936 6.414046 8.140825 7.653862 9.053818 8.474465 6.619152 5.427582 5.645510 5.088249 4.061265 5.286796 1.786605 0.000000 6.635976 6.241921 7.533637 4.797384 3.476041 4.598055 7.816891 4.984401 4.169389 2.186405 7.803709 8.823711 6.508038 5.388680 1.106108 7.354069 5.522730 4.711490 8.385858 5.413110 4.344000 4.735784 3.666233 2.508822 2.506494 7.285077 8.869008 8.561736 9.795083 9.084088 6.869854 6.076751 5.836088 6.085565 5.265734 6.060557 1.785783 1.795389 0.000000 3.410107 2.447814 2.855327 3.829609 6.461098 5.135019 5.358999 4.865390 7.481093 6.621761 4.219560 6.646180 5.839213 8.127417 7.983374 1.099596 5.386365 4.425493 5.272600 5.728634 5.047971 7.256699 8.347163 6.752395 5.842264 4.551919 4.401625 6.988539 6.703430 7.502675 6.748617 6.282745 5.213791 7.529519 8.596989 8.992570 8.813645 8.089894 8.288203 0.000000 4.360198 2.440986 2.888597 3.209695 6.581617 5.512570 5.042785 5.341134 7.696928 6.329720 4.367090 6.515357 5.240293 8.625054 7.589573 1.101299 6.044789 4.633237 4.747175 6.350672 5.188335 7.475956 8.388181 6.340144 5.430152 4.882921 4.816368 7.019279 6.738522 7.167280 5.962086 5.884021 4.424174 8.233724 9.069265 9.502278 8.500029 7.793959 7.655427 1.804085 0.000000 3.585701 2.440459 3.688159 3.151552 5.339027 4.178793 6.010459 4.383098 6.262253 5.327774 5.071016 7.443510 6.031245 7.145767 6.763019 1.100210 4.539717 3.219271 6.002164 5.404763 4.523596 5.912670 7.039470 5.246368 4.643439 5.220433 5.576831 7.714104 7.738102 8.201908 6.893779 6.397358 5.163963 6.712924 7.721742 7.944905 7.530515 7.074854 7.011294 1.803166 1.805698 0.000000 C11H26NO2PS 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 0 241.16196099999985 AuxInfo=1/0/N:14,15,9,10,6,8,5,1;12,13,16,11,7,4,3,2/E:(1,2)(3,4);(1,2)/CRV:8.1;6.1/rA:42S1POO1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s1s6;s5;s5;s3s7;s7;s7;s9;s10;s2;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6048608 0.1846633 0.1695160 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= 12246 NPrTT= 58382 LenC2= 10620 LenP2D= 31662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.74D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1377.62015051655 -1377.03685516932 0.583295347236 -1377.64733117966 -0.610476010345 -1376.74114376743 0.906187412232 -1378.23366850645 -1.492524739018 -1378.23552922438 -0.001860717926 -1378.24993256092 -0.014403336548 -1378.25026065542 -0.000328094498 -1378.25030768291 -0.000047027492 -1378.25031321931 -0.000005536392 -1378.25036927714 -0.000056057834 -1378.25036526526 0.000004011884 -1378.25037012699 -0.000004861729 -1378.25037009410 0.000000032890 -1378.25037015124 -0.000000057141 -1378.25037015579 -0.000000004558 -1378.25037015609 -0.000000000296 -1378.25037015615 -0.000000000065 -1378.25037015619 -0.000000000032 -1378.25037016 19 1.372715623947e+03 -6.169893174746e+03 1.956679062743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791290. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.44D+02 7.90D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 9.73D+01 2.62D+00. 126 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.74D-01 7.16D-02. 126 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 6.37D-05 7.30D-04. 52 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.57D-09 3.82D-06. 5 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.89D-13 6.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 561 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.360 3.623 169.254 -5.733 3.425 162.758 325.958 21.781 295.062 -19.894 38.161 316.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2816.800S 2017-09-14T08:12:14.000+02:00 -88.08837 -76.47345 -18.78809 -18.74462 -13.98095 -9.94959 -9.92289 -9.92236 -9.91882 -9.91465 -9.90588 -9.90336 -9.88557 -9.87947 -9.87261 -9.86991 -7.68857 -6.44561 -5.71141 -5.70752 -5.69824 -4.66290 -4.66178 -4.65993 -0.94067 -0.87616 -0.82938 -0.72750 -0.71717 -0.68962 -0.67893 -0.65503 -0.61887 -0.60938 -0.60861 -0.55286 -0.54902 -0.51794 -0.49999 -0.49913 -0.44214 -0.42927 -0.42251 -0.41643 -0.40704 -0.39492 -0.39257 -0.38868 -0.38687 -0.38157 -0.37406 -0.36243 -0.35265 -0.34351 -0.33643 -0.33260 -0.32918 -0.32593 -0.31477 -0.30853 -0.30642 -0.30195 -0.29661 -0.29439 -0.28740 -0.28476 -0.27828 -0.27705 -0.24567 -0.23452 -0.23132 -0.21187 -0.15503 -0.07724 -0.01191 0.00003 0.03270 0.05596 0.08070 0.08479 0.09386 0.09704 0.10683 0.11276 0.11786 0.12051 0.12451 0.12562 0.12776 0.12975 0.13888 0.14678 0.15057 0.15371 0.15575 0.16051 0.16361 0.17188 0.17702 0.17841 0.18219 0.18631 0.18929 0.19050 0.19333 0.19661 0.20001 0.20739 0.21144 0.22188 0.22359 0.23123 0.23230 0.23410 0.24703 0.25579 0.26422 0.27140 0.27431 0.27746 0.28451 0.28726 0.30475 0.30899 0.31518 0.31778 0.32000 0.34334 0.34443 0.34966 0.35305 0.36953 0.37886 0.38561 0.39023 0.40500 0.41212 0.42334 0.43176 0.44282 0.44586 0.44747 0.46168 0.47501 0.47987 0.48817 0.50072 0.50768 0.53653 0.54890 0.60113 0.61676 0.65416 0.67027 0.71048 0.71433 0.74799 0.76087 0.77833 0.78840 0.80156 0.82775 0.85650 0.85822 0.87414 0.88884 0.90440 0.91286 0.93214 0.94953 0.96090 0.96451 0.98132 0.98721 1.01901 1.02673 1.04555 1.05228 1.05498 1.05849 1.06181 1.07082 1.07955 1.08863 1.10232 1.10767 1.12219 1.12678 1.14276 1.14886 1.17781 1.18191 1.19411 1.20793 1.24087 1.25313 1.27515 1.30025 1.34071 1.36997 1.39658 1.49861 1.52176 1.62801 4.67770 4.74057 4.76060 5.14459 5.16553 5.21794 6.25164 7.39336 22.46668 22.49702 22.53963 22.54931 22.56337 22.59655 22.63419 22.63846 22.64717 22.66024 22.66694 31.54300 41.45522 41.48873 166.61450 191.62596 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 S P O O N 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 -0.059823 0.954413 -0.509166 -0.620670 -0.101946 -0.282608 -0.041875 -0.713526 -0.330958 -0.355075 -0.258911 -0.695410 -0.701455 -0.670850 -0.667235 -0.868804 0.215434 0.215206 0.214670 0.284878 0.308703 0.187893 0.209127 0.187695 0.260918 0.207987 0.219070 0.207815 0.212943 0.223203 0.206545 0.195185 0.269554 0.207920 0.227485 0.206487 0.201895 0.224653 0.208701 0.271889 0.283610 0.264431 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 S P O O N C C C C C C C C C C C -0.059823 0.954413 -0.509166 -0.620670 -0.101946 0.148032 0.172795 -0.119944 0.066062 0.093539 0.168146 -0.051448 -0.030171 -0.028957 -0.031988 -0.048875 0.00000 -3.29754815e-02 -4.98381323e-01 5.19683222e-03 2.22360089e+02 3.62270892e+00 1.69253912e+02 -5.73280526e+00 3.42497916e+00 1.62758382e+02 -11.4063 -3.0309 -0.0015 -0.0010 0.0014 5.8671 15.7044 22.1363 30.0480 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0509 21.5161 29.8209 30.9473 53.1824 64.6192 69.4737 86.0305 95.1364 127.9216 143.8194 148.4850 157.2508 177.6291 189.5086 199.1102 214.5284 223.8653 235.7700 241.6446 256.6211 283.7769 289.6546 297.0207 324.8838 330.5595 374.6879 389.1232 399.8626 405.7702 445.3466 459.3282 476.0501 636.5549 652.7526 718.7972 734.5445 756.7334 795.0566 799.1732 813.8935 896.8848 909.8388 914.6774 928.8588 941.4789 946.2454 965.7302 976.7119 986.7907 1009.9607 1023.7842 1049.4422 1076.1593 1080.5367 1084.7848 1101.4388 1133.9450 1144.0836 1156.0411 1185.5052 1207.9390 1222.9347 1244.5675 1262.8330 1288.6550 1289.8784 1290.8453 1300.0432 1337.4590 1343.8221 1353.9014 1354.6498 1368.4355 1379.5355 1379.7149 1384.7335 1389.2834 1402.0182 1424.0432 1429.9497 1432.0635 1459.7015 1460.1906 1464.7215 1469.2838 1472.6938 1473.8695 1478.2309 1480.6274 1482.7832 1489.6941 1490.0486 1492.4636 2853.5781 2867.9358 2899.3969 2969.3564 2970.5244 2973.4563 2980.1560 2980.9637 2991.9634 3024.1351 3028.1931 3031.9368 3033.8020 3048.3712 3056.5709 3059.6088 3069.0546 3072.1943 3073.8282 3077.5784 3084.5024 3089.0528 3090.2025 3116.9502 3146.8010 3155.0791 3.8224 3.5641 3.0637 4.1765 3.5688 3.1157 2.7730 2.0838 4.0565 2.8871 1.0611 2.7333 2.6645 2.1066 1.3272 1.7741 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