Gaussian 09 GINC-KIMIK2105 CBGUSER 000115349 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,17,10,11,14,15,5,9,16,8,12,4,7,6,13,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OONC3CC3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4s6;s3s5;s4;s7s10;s6;s1s12;s7;s13s14;s1;s16;s3;s17;s5;s5;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18785.inp" -scrdir="/scratch/" chk=000115349.chk nprocshared=8 mem=21GB #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 000115349 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 13 16 3 40 9 18 5 8 10 9 20 21 7 8 12 11 14 22 23 24 11 25 26 13 27 15 15 28 29 17 30 31 19 32 33 34 35 36 37 38 39 1.3611 1.4267 1.453 0.9723 1.459 1.4588 1.4913 1.3951 1.3917 1.5353 1.0978 1.0985 1.4152 1.4044 1.4044 1.4044 1.4043 1.0889 1.099 1.0982 1.3952 1.0868 1.088 1.3952 1.0885 1.3917 1.3952 1.0881 1.086 1.521 1.0979 1.0962 1.5182 1.0967 1.0966 1.0954 1.0962 1.0955 1.0947 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 2 2 9 5 5 8 4 4 4 9 9 20 7 7 8 6 6 11 4 4 6 3 3 3 5 5 23 4 4 11 7 7 10 6 6 13 1 1 12 7 7 15 13 13 14 1 1 1 17 17 30 16 16 16 19 19 32 3 3 3 34 34 35 17 17 17 37 37 38 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 40 9 18 18 8 10 10 9 20 21 20 21 21 8 12 12 11 14 14 6 22 22 5 23 24 23 24 24 11 25 25 10 26 26 13 27 27 12 15 15 15 28 28 14 29 29 17 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.0713 99.5235 104.5699 104.5808 111.0425 119.9769 119.9795 120.0436 112.1087 109.0831 109.5609 110.6979 109.8105 105.3539 119.2828 119.2734 121.4438 119.2702 119.2829 121.4469 120.6779 119.5129 119.8091 111.5719 111.1622 109.0403 109.9389 108.3997 106.5574 120.0462 120.7319 119.2218 120.6794 120.5276 118.7931 120.6761 120.2122 119.1117 119.9459 120.0087 120.0454 120.6746 120.5031 118.8213 120.0476 122.3752 117.5551 108.8634 111.5156 109.0167 107.8571 110.1225 109.4535 111.8429 109.6282 109.594 109.8066 109.8686 105.9276 110.0228 112.5345 110.5291 108.1565 106.9678 108.4409 111.0414 110.2664 110.994 108.0465 108.3132 108.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 16 16 13 13 13 40 40 2 2 2 18 18 18 2 2 2 9 9 9 8 8 8 10 10 10 5 5 10 10 5 5 8 8 4 4 4 20 20 20 21 21 21 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 11 11 4 4 25 25 6 6 27 27 1 1 12 12 7 7 28 28 1 1 1 30 30 30 31 31 31 16 16 16 32 32 32 33 33 33 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 16 16 16 3 3 9 9 9 9 9 9 18 18 18 18 18 18 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 12 15 17 30 31 9 18 5 23 24 5 23 24 34 35 36 34 35 36 9 20 21 9 20 21 6 22 6 22 11 25 11 25 3 23 24 3 23 24 3 23 24 11 14 11 14 4 22 4 22 13 27 13 27 10 26 10 26 15 28 15 28 7 26 7 26 1 15 1 15 14 29 14 29 13 29 13 29 19 32 33 19 32 33 19 32 33 37 38 39 37 38 39 37 38 39 -149.9209 29.9939 150.8525 31.9701 -88.9955 122.0724 -121.1231 -69.6606 53.451 170.6362 178.0868 -58.8016 58.3836 65.0933 -55.5893 -176.9934 177.3389 56.6563 -64.7479 -90.0053 32.9654 147.8164 90.0141 -147.0151 -32.1641 -179.9866 0.1505 -0.006 -179.8689 179.9852 -0.1302 0.0046 179.8892 -178.8873 57.3072 -58.8065 59.0586 -64.7469 179.1394 -56.8514 179.3431 63.2294 -0.0041 179.9954 179.9997 -0.0007 0.0058 179.8683 -179.9981 -0.1357 -0.0025 179.9682 -179.9986 -0.0278 0.0028 -179.9765 -179.9967 0.0239 -0.0009 179.6285 179.9987 -0.372 -0.0031 179.9766 -179.8894 0.0903 179.9222 0.0074 -0.0489 -179.9637 -179.9237 1.8298 -0.009 -178.2555 0.0058 178.3354 -179.6297 -1.3001 -179.3866 -57.3454 58.5171 -58.2381 63.8032 179.6656 61.1474 -176.8113 -60.9489 60.4862 -179.7866 -60.0591 -61.4527 58.2744 178.0019 -177.575 -57.8478 61.8797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 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 40 40 40 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= 61887 LenC2= 9884 LenP2D= 31327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.86D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00305 0.00350 0.00460 0.00547 0.00628 0.00902 0.00916 0.01647 0.01811 0.01978 0.02000 0.02004 0.02082 0.02087 0.02093 0.02094 0.02094 0.02100 0.02162 0.02169 0.02172 0.02242 0.02254 0.03745 0.04284 0.04367 0.04572 0.04950 0.05459 0.05513 0.05556 0.05598 0.05641 0.05736 0.07285 0.07769 0.08240 0.09113 0.09377 0.11137 0.12035 0.12700 0.12796 0.13550 0.15166 0.15520 0.15998 0.15999 0.16000 0.16000 0.16001 0.16008 0.16035 0.16058 0.16091 0.16140 0.16744 0.17473 0.19416 0.21647 0.21865 0.21991 0.22253 0.22520 0.22843 0.23375 0.23738 0.23885 0.24476 0.24790 0.24974 0.28780 0.29535 0.30500 0.30807 0.33445 0.33690 0.33860 0.33916 0.33935 0.34000 0.34037 0.34083 0.34132 0.34172 0.34216 0.34245 0.34292 0.34309 0.34499 0.34903 0.34967 0.35003 0.35038 0.35169 0.35465 0.35911 0.37283 0.37963 0.39424 0.41309 0.41869 0.42486 0.43782 0.44710 0.45533 0.45731 0.45813 0.46239 0.46889 0.49657 0.52900 0.57768 RFO step: Lambda=-3.73685993D-08. 1 2 0.00117692 0.00000063 0.00000040 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.65524 2.78622 2.87654 1.87630 2.81920 2.80847 2.87374 2.64373 2.71978 2.92144 2.08713 2.09179 2.74195 2.71452 2.69821 2.70974 2.70329 2.07428 2.10484 2.09279 2.63477 2.07340 2.07310 2.64727 2.06932 2.71187 2.63960 2.07254 2.06688 2.89276 2.09874 2.09872 2.91850 2.08976 2.08976 2.08134 2.10110 2.08849 2.09074 2.08667 2.09072 2.06652 1.77887 1.83937 1.82757 1.94840 2.11786 2.09044 2.07448 1.95003 1.93045 1.93072 1.88555 1.88411 1.88066 2.07228 2.08032 2.13057 2.07408 2.07074 2.13837 2.12448 2.08748 2.07122 1.94476 1.94281 1.85476 1.91706 1.91838 1.88416 2.11217 2.07468 2.09627 2.10888 2.07445 2.09984 2.10680 2.10241 2.07398 2.02432 2.15709 2.10178 2.12031 2.07520 2.08767 2.08642 2.10676 2.09001 1.86669 1.91643 1.91679 1.93389 1.93387 1.89617 1.94875 1.89831 1.89833 1.92544 1.92552 1.86526 1.90355 1.96842 1.88578 1.90093 1.89876 1.90532 1.94424 1.93257 1.94440 1.87894 1.88184 1.87902 -3.13732 0.00394 3.14002 1.04051 -1.04348 2.11419 -2.11160 -1.19714 0.94942 2.99660 3.11187 -1.02476 1.02242 1.10556 -1.00877 -3.11634 3.08710 0.97277 -1.13480 -1.66761 0.43360 2.51600 1.44313 -2.73885 -0.65644 3.11080 -0.03416 -0.00021 3.13801 -3.11366 0.03993 -0.00215 -3.13174 -3.04153 1.08044 -0.99017 1.11438 -1.04683 -3.11744 -0.91489 -3.07610 1.13647 -0.00113 3.13709 -3.13935 -0.00113 0.00182 -3.13643 3.13993 0.00168 0.00006 3.14072 -3.13804 0.00262 -0.00116 3.13515 -3.13924 -0.00293 0.00131 -3.14044 3.13940 -0.00235 0.00284 -3.13339 3.13229 -0.00395 -3.14104 0.00088 0.00147 -3.13980 3.14123 -0.00059 -0.00072 3.14065 -0.00040 3.14142 3.14135 -0.00002 -3.14069 -1.01189 1.01357 -1.05239 1.07641 3.10188 1.05376 -3.10062 -1.07516 1.05220 -3.14056 -1.04992 -1.06090 1.02953 3.12017 -3.11780 -1.02737 1.06327 -0.00005 0.00000 0.00008 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 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 0.00000 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00014 0.00027 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00003 -0.00006 0.00001 -0.00002 0.00002 -0.00005 -0.00002 -0.00005 0.00001 0.00002 -0.00001 -0.00002 0.00007 -0.00001 -0.00014 0.00010 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00006 -0.00008 -0.00012 -0.00010 -0.00011 -0.00001 -0.00002 0.00003 0.00010 -0.00004 -0.00001 0.00012 -0.00004 -0.00014 0.00001 -0.00001 0.00000 0.00003 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-0.00001 -0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00005 0.00002 -0.00002 0.00006 -0.00002 0.00002 0.00004 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00015 -0.00003 0.00012 0.00008 0.00008 -0.00035 -0.00026 0.00015 0.00021 0.00013 0.00005 0.00011 0.00003 -0.00010 -0.00009 -0.00007 -0.00006 -0.00005 -0.00004 -0.00071 -0.00070 -0.00074 -0.00068 -0.00067 -0.00071 -0.00002 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00007 -0.00002 -0.00001 -0.00007 -0.00002 -0.00001 -0.00007 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00002 0.00006 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00003 -0.00007 0.00005 -0.00002 0.00007 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00009 -0.00003 0.00008 -0.00004 -0.00006 -0.00003 0.00007 0.00010 -0.00008 -0.00011 -0.00001 -0.00005 -0.00026 -0.00021 -0.00018 -0.00021 -0.00016 -0.00013 -0.00023 -0.00018 -0.00015 -0.00038 -0.00039 -0.00038 -0.00041 -0.00041 -0.00041 -0.00046 -0.00046 -0.00046 -0.00007 0.00010 0.00037 -0.00001 0.00002 0.00006 0.00001 0.00001 -0.00005 -0.00008 0.00000 0.00003 -0.00001 0.00001 -0.00006 0.00001 -0.00007 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00008 0.00000 -0.00015 0.00010 -0.00002 0.00001 -0.00006 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00009 -0.00007 -0.00014 -0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00014 -0.00005 -0.00004 0.00011 -0.00002 -0.00015 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00002 -0.00004 0.00000 0.00006 -0.00004 -0.00001 0.00001 0.00007 -0.00008 -0.00002 0.00007 -0.00005 0.00003 0.00003 -0.00006 0.00000 0.00005 -0.00005 -0.00002 0.00013 -0.00011 0.00004 0.00021 -0.00025 -0.00001 -0.00007 -0.00004 0.00004 0.00001 0.00007 0.00006 0.00008 -0.00001 -0.00004 -0.00002 -0.00007 0.00001 -0.00003 0.00007 0.00000 -0.00006 0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00008 0.00007 0.00006 -0.00060 -0.00074 0.00022 0.00028 0.00025 0.00035 0.00042 0.00038 -0.00011 -0.00010 -0.00014 -0.00032 -0.00030 -0.00035 -0.00182 -0.00162 -0.00186 -0.00160 -0.00140 -0.00164 0.00022 0.00031 0.00001 0.00009 -0.00026 -0.00025 -0.00005 -0.00004 0.00013 0.00012 0.00012 0.00003 0.00002 0.00002 0.00015 0.00015 0.00014 -0.00007 -0.00004 -0.00008 -0.00005 0.00005 -0.00003 0.00006 -0.00003 0.00001 0.00005 0.00000 0.00004 0.00003 0.00005 0.00000 0.00002 0.00005 0.00004 0.00008 0.00007 0.00003 0.00001 0.00003 0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00063 -0.00059 -0.00064 -0.00070 -0.00066 -0.00071 -0.00058 -0.00054 -0.00059 -0.00048 -0.00051 -0.00051 -0.00058 -0.00062 -0.00062 -0.00047 -0.00050 -0.00050 2.65517 2.78632 2.87690 1.87629 2.81922 2.80853 2.87375 2.64373 2.71973 2.92137 2.08712 2.09182 2.74194 2.71453 2.69816 2.70974 2.70322 2.07426 2.10480 2.09280 2.63479 2.07339 2.07309 2.64734 2.06932 2.71172 2.63971 2.07252 2.06688 2.89270 2.09872 2.09869 2.91848 2.08977 2.08977 2.08133 2.10106 2.08851 2.09074 2.08666 2.09070 2.06643 1.77880 1.83923 1.82754 1.94834 2.11785 2.09044 2.07449 1.95016 1.93040 1.93068 1.88567 1.88409 1.88051 2.07229 2.08032 2.13057 2.07408 2.07073 2.13837 2.12446 2.08744 2.07128 1.94477 1.94277 1.85477 1.91712 1.91834 1.88414 2.11218 2.07475 2.09619 2.10886 2.07452 2.09979 2.10683 2.10244 2.07392 2.02431 2.15714 2.10174 2.12029 2.07533 2.08756 2.08646 2.10697 2.08976 1.86668 1.91636 1.91675 1.93394 1.93388 1.89624 1.94881 1.89838 1.89832 1.92540 1.92550 1.86519 1.90356 1.96839 1.88584 1.90093 1.89870 1.90533 1.94426 1.93251 1.94443 1.87893 1.88184 1.87903 -3.13730 0.00396 3.14009 1.04058 -1.04343 2.11359 -2.11234 -1.19692 0.94970 2.99685 3.11222 -1.02434 1.02281 1.10545 -1.00886 -3.11648 3.08678 0.97247 -1.13515 -1.66943 0.43198 2.51414 1.44153 -2.74024 -0.65808 3.11102 -0.03386 -0.00021 3.13810 -3.11391 0.03968 -0.00220 -3.13179 -3.04140 1.08057 -0.99005 1.11441 -1.04681 -3.11742 -0.91474 -3.07595 1.13662 -0.00120 3.13705 -3.13943 -0.00118 0.00187 -3.13647 3.13999 0.00166 0.00006 3.14077 -3.13804 0.00267 -0.00113 3.13520 -3.13924 -0.00291 0.00136 -3.14040 3.13948 -0.00229 0.00287 -3.13338 3.13232 -0.00394 -3.14100 0.00091 0.00146 -3.13981 3.14119 -0.00061 -0.00075 3.14064 -0.00041 3.14139 3.14136 -0.00003 -3.14133 -1.01248 1.01293 -1.05309 1.07575 3.10117 1.05318 -3.10116 -1.07574 1.05172 -3.14107 -1.05043 -1.06148 1.02891 3.11955 -3.11827 -1.02788 1.06276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000010 0.004212 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.996591e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 13 16 3 40 9 18 5 8 10 9 20 21 7 8 12 11 14 22 23 24 11 25 26 13 27 15 15 28 29 17 30 31 19 32 33 34 35 36 37 38 39 1.4051 1.4744 1.5222 0.9929 1.4919 1.4862 1.5207 1.399 1.4392 1.546 1.1045 1.1069 1.451 1.4365 1.4278 1.4339 1.4305 1.0977 1.1138 1.1075 1.3943 1.0972 1.097 1.4009 1.095 1.4351 1.3968 1.0967 1.0937 1.5308 1.1106 1.1106 1.5444 1.1059 1.1059 1.1014 1.1119 1.1052 1.1064 1.1042 1.1064 -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|-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 13 3 2 2 9 5 5 8 4 4 4 9 9 20 7 7 8 6 6 11 4 4 6 3 3 3 5 5 23 4 4 11 7 7 10 6 6 13 1 1 12 7 7 15 13 13 14 1 1 1 17 17 30 16 16 16 19 19 32 3 3 3 34 34 35 17 17 17 37 37 38 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 40 9 18 18 8 10 10 9 20 21 20 21 21 8 12 12 11 14 14 6 22 22 5 23 24 23 24 24 11 25 25 10 26 26 13 27 27 12 15 15 15 28 28 14 29 29 17 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.403 101.922 105.3883 104.712 111.635 121.3447 119.7735 118.8587 111.7283 110.6069 110.6224 108.0342 107.9516 107.754 118.7331 119.1937 122.0729 118.8359 118.6444 122.5194 121.7238 119.6036 118.6724 111.4263 111.315 106.2701 109.8394 109.915 107.9541 121.0185 118.8705 120.1075 120.8298 118.8573 120.3122 120.7107 120.459 118.8303 115.9847 123.5919 120.4234 121.4848 118.9004 119.6148 119.5429 120.7084 119.7487 106.9537 109.8035 109.8243 110.8039 110.8026 108.6423 111.6551 108.765 108.7665 110.3196 110.3241 106.8715 109.0656 112.7823 108.047 108.9153 108.791 109.1665 111.3967 110.7279 111.406 107.6553 107.8217 107.6599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 16 16 13 13 13 40 40 2 2 2 18 18 18 2 2 2 9 9 9 8 8 8 10 10 10 5 5 10 10 5 5 8 8 4 4 4 20 20 20 21 21 21 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 11 11 4 4 25 25 6 6 27 27 1 1 12 12 7 7 28 28 1 1 1 30 30 30 31 31 31 16 16 16 32 32 32 33 33 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 13 13 16 16 16 3 3 9 9 9 9 9 9 18 18 18 18 18 18 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 12 15 17 30 31 9 18 5 23 24 5 23 24 34 35 36 34 35 36 9 20 21 9 20 21 6 22 6 22 11 25 11 25 3 23 24 3 23 24 3 23 24 11 14 11 14 4 22 4 22 13 27 13 27 10 26 10 26 15 28 15 28 7 26 7 26 1 15 1 15 14 29 14 29 13 29 13 29 19 32 33 19 32 33 19 32 33 37 38 39 37 38 39 37 38 -179.755 0.2258 179.9098 59.617 -59.7872 121.1339 -120.9856 -68.5909 54.3975 171.6924 178.297 -58.7145 58.5804 63.3439 -57.7982 -178.5532 176.8777 55.7356 -65.0195 -95.5472 24.8434 144.1563 82.6851 -156.9243 -37.6114 178.2359 -1.9573 -0.0122 179.7945 -178.3994 2.2881 -0.1231 -179.4356 -174.2669 61.9048 -56.7325 63.8493 -59.979 -178.6163 -52.4192 -176.2475 65.1151 -0.0648 179.7419 -179.8714 -0.0647 0.1042 -179.7043 179.9049 0.0964 0.0032 179.9502 -179.7966 0.1503 -0.0667 179.6309 -179.8655 -0.1679 0.075 -179.9339 179.8742 -0.1347 0.1629 -179.5303 179.467 -0.2262 -179.9683 0.0503 0.0839 -179.8975 179.979 -0.0339 -0.041 179.946 -0.0228 179.9901 179.9862 -0.001 -179.9485 -57.9772 58.0735 -60.2975 61.6738 177.7245 60.3761 -177.6526 -61.6019 60.2864 -179.9407 -60.1559 -60.7851 58.9878 178.7725 -178.637 -58.8642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3.929927 3.442665 1.096739 2.160557 4.953222 6.482206 9.365726 7.250807 7.043783 6.789823 5.617936 7.099438 6.774980 4.839471 2.516890 5.024684 0.000000 2.780536 10.249158 9.874655 6.215776 7.716127 3.950527 3.453247 5.386581 8.402901 5.896010 4.668737 3.452763 2.204259 2.159518 1.093744 2.582150 4.102183 10.695886 4.771104 8.043582 8.291972 6.008579 8.127021 8.305282 6.824145 4.830105 4.348255 2.481505 0.000000 2.125290 11.267232 11.180507 7.566631 8.963553 5.126831 5.177411 6.459879 9.769404 7.582756 6.535281 4.071738 2.767413 4.182853 2.850335 1.110605 2.187323 12.080002 2.808415 9.025027 9.613428 6.754667 9.382919 9.892761 8.597489 6.885524 4.507162 4.706344 2.344898 0.000000 2.125546 11.102111 10.943699 7.572215 8.962357 5.130251 5.179372 6.465390 9.498992 7.586858 6.538124 4.075242 2.768929 4.183416 2.849960 1.110596 2.187299 11.649869 2.809023 9.105997 9.726402 6.762089 8.975821 9.540388 8.603698 6.889034 4.511863 4.706079 2.341766 1.804279 0.000000 2.623984 11.599634 11.823478 8.578252 9.767416 6.200807 6.772055 7.262077 10.525953 8.979700 8.195363 4.831050 3.963993 6.139518 4.793656 2.157622 1.105856 12.696695 2.189577 9.565331 10.549053 7.170746 9.969222 10.869787 10.061349 8.779198 4.672861 6.895387 4.625046 2.519019 3.090187 0.000000 2.624808 11.442730 11.604118 8.583786 9.767104 6.204220 6.773938 7.267654 10.280166 8.983637 8.197987 4.834674 3.965524 6.140094 4.793604 2.157639 1.105855 12.295401 2.189634 9.641443 10.651247 7.178509 9.593898 10.555802 10.067076 8.782176 4.678245 6.895260 4.623401 3.090237 2.518539 1.776422 0.000000 11.306663 2.619215 2.119238 5.915682 4.626482 8.045907 8.530923 6.762992 3.410331 6.565301 7.840464 9.055285 10.317426 9.890778 10.703335 12.656086 13.581749 1.101396 15.020700 4.798819 4.713334 6.634121 3.725011 3.664729 6.244830 8.479058 8.981087 10.406369 11.745401 13.081305 12.690386 13.626337 13.258226 0.000000 9.977617 2.629660 2.173633 5.185297 4.187588 6.961810 7.527747 5.791767 2.730954 5.924058 7.041211 7.845274 9.060202 8.812653 9.504337 11.299305 12.177912 1.111855 13.596146 4.390767 4.667662 5.630300 2.528355 3.007070 5.848637 7.754460 7.746665 9.393319 10.520546 11.820507 11.269536 12.297179 11.777740 1.800902 0.000000 10.543336 3.357367 2.108991 5.120748 4.135717 7.196050 7.441830 6.084775 2.730243 5.467470 6.639159 8.311244 9.451727 8.730294 9.645768 11.798547 12.845875 1.105183 14.210503 4.689942 4.250758 6.217768 3.129842 2.444424 5.074241 7.151717 8.429128 9.127868 10.637263 12.197722 11.713941 13.006767 12.562064 1.794072 1.806798 0.000000 4.157353 13.594279 13.612855 10.113829 11.467186 7.650997 7.778998 8.932669 12.219139 10.192503 9.142941 6.457644 5.218133 6.738758 5.393539 2.819084 2.203630 14.456375 1.106374 11.445759 12.165736 9.087473 11.732833 12.379842 11.214893 9.454905 6.649427 7.151077 4.706235 2.628845 3.184985 2.555823 3.116287 15.451251 14.099467 14.614752 0.000000 4.605201 13.842687 13.989832 10.755634 12.012496 8.305521 8.665219 9.474953 12.642460 11.016022 10.081247 6.977311 5.896653 7.774785 6.380292 3.504274 2.193543 14.742346 1.104217 11.895919 12.818325 9.457700 12.022596 12.882455 12.080262 10.515082 6.932082 8.324160 5.849947 3.819052 3.818980 2.533230 2.532518 15.712733 14.266136 14.978805 1.784489 0.000000 4.157407 13.459539 13.421063 10.117859 11.466366 7.653050 7.779558 8.936679 12.006125 10.195025 9.144151 6.459833 5.218502 6.737932 5.392188 2.818190 2.203736 14.102458 1.106360 11.509492 12.254398 9.093336 11.413103 12.102562 11.219038 9.456337 6.653041 7.149373 4.702993 3.182523 2.628546 3.116333 2.556885 15.125082 13.645436 14.217210 1.788113 1.784530 0.000000 9.969217 0.992894 1.981759 4.688452 3.204280 6.786431 7.534728 5.353553 2.994256 5.719722 7.044200 7.691785 9.062027 8.954939 9.636111 11.399574 12.237323 2.979568 13.737278 2.763682 3.262663 4.988085 3.424856 3.896356 5.634555 7.876221 7.466324 9.626108 10.728065 11.713652 11.680860 12.064178 12.033756 2.971949 3.456350 3.877619 14.069996 14.379089 14.043518 0.000000 0.9189988 0.1114451 0.1027202 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 61887 LenC2= 9763 LenP2D= 30801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.33D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -825.986910810110 -826.102520035606 -0.115609225495 -826.303131039770 -0.200611004165 -826.307480040864 -0.004349001094 -826.333510305032 -0.026030264167 -826.334445004505 -0.000934699474 -826.334549452687 -0.000104448182 -826.334560981442 -0.000011528754 -826.334556853150 0.000004128292 -826.334556508949 0.000000344201 -826.334557135272 -0.000000626324 -826.334557194916 -0.000000059644 -826.334557209481 -0.000000014565 -826.334557210695 -0.000000001214 -826.334557210817 -0.000000000122 -826.334557210815 0.000000000002 -826.334557211 16 8.235542967291e+02 -4.585101734759e+03 1.605400327236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42817196e-01 5.60052160e-01 -1.56527933e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003382968 -0.033563226 0.002199696 -0.005280539 -0.027194757 -0.007176698 0.006736606 0.022550629 0.010688269 0.000772127 -0.026373939 -0.003876612 0.006002550 -0.003337391 -0.008160600 -0.003287099 -0.012787520 0.002154435 -0.000551388 0.015368857 0.000624681 0.014957842 -0.001819663 -0.002726553 -0.011198070 0.012743512 -0.003430102 -0.012112493 0.029021092 0.005903299 0.019667600 0.010940266 -0.003084702 -0.013988757 -0.014087104 0.003475467 0.018973278 -0.006995994 -0.004334332 -0.019859424 0.000951110 0.004334749 0.004923578 0.039820522 0.002512458 -0.021528312 -0.001372601 -0.003981411 0.004015768 -0.007172038 0.003535095 0.014613615 0.002504887 0.008049492 -0.004296712 0.000376426 -0.000801171 0.002162045 -0.007185437 0.001361355 0.006119650 0.004199948 -0.000144256 0.000330123 -0.005294643 -0.000907194 -0.005461855 -0.007611449 0.004559112 0.003771759 0.004836943 0.002812537 0.006044455 0.002690335 -0.001662999 -0.003338149 0.005502821 0.000836806 -0.000288512 -0.004603708 -0.000498163 0.001296293 0.005626068 0.000280882 -0.006060130 -0.000778840 0.001135478 0.002437590 0.007154144 -0.003661200 -0.005999843 0.006157402 0.005367839 0.004735194 -0.001486518 -0.004674395 0.000504513 -0.003830257 0.005580197 0.003654933 -0.002703226 -0.002370480 -0.005211291 -0.006792237 0.006484813 -0.001129422 0.006910776 0.001282701 -0.001254510 0.005156939 -0.005663100 -0.004808604 -0.003846483 -0.002015318 -0.004855801 0.003730333 0.004784635 0.005408427 -0.007405980 -0.018794707 0.039820522 0.009665458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -826.356395804808 -826.356416107097 -0.000020302289 -826.356415889727 0.000000217370 -826.356416305119 -0.000000415393 -826.356416328340 -0.000000023221 -826.356416333778 -0.000000005438 -826.356416334006 -0.000000000227 -826.356416334067 -0.000000000061 -826.356416334066 0.000000000001 -826.356416334 9 8.221624694144e+02 -4.529418318568e+03 1.578494121619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784671 -18.774701 -14.037349 -9.960131 -9.951636 -9.918958 -9.912138 -9.911209 -9.909113 -9.908044 -9.906832 -9.906327 -9.901232 -9.899289 -9.897789 -9.895085 -9.894231 -9.892012 -9.891989 -0.960630 -0.945494 -0.790101 -0.781668 -0.747498 -0.719299 -0.697634 -0.690827 -0.656590 -0.646839 -0.614732 -0.595912 -0.555795 -0.546796 -0.536742 -0.530750 -0.519089 -0.474391 -0.457143 -0.451279 -0.441088 -0.434644 -0.416807 -0.407200 -0.395169 -0.391391 -0.385046 -0.377413 -0.374636 -0.372958 -0.362656 -0.354205 -0.349849 -0.346115 -0.334672 -0.327973 -0.324427 -0.322767 -0.312539 -0.305417 -0.303260 -0.292482 -0.290103 -0.286393 -0.272394 -0.257518 -0.241712 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94377 0.90934 0.96540 1.16346 1.30111 0.15641 0.37867 0.46014 1.13256 0.85926 0.96301 0.94509 1.30482 1.00408 1.05466 0.50857 0.37017 0.30132 1.15991 0.83027 0.88157 0.80400 0.99850 0.86915 0.97200 0.16570 0.18320 0.19480 1.17441 0.81396 0.75426 0.40868 0.90981 0.90297 0.76167 -0.16363 -0.24068 0.17623 1.17424 0.81413 0.72145 0.69438 0.87550 0.93251 0.87614 0.12112 0.23279 0.13868 1.17436 0.81380 0.75521 0.43508 0.92475 0.90475 0.77388 -0.05774 -0.29205 0.17893 1.17433 0.81387 0.75308 0.44922 0.91929 0.90309 0.79309 -0.07807 -0.30562 0.17695 1.17435 0.81391 0.74616 0.59730 0.91175 0.92567 0.78447 0.15782 0.25265 0.26257 1.17439 0.81414 0.73971 0.61196 0.79025 0.93055 0.89528 0.05543 0.22129 0.11968 1.17438 0.81402 0.74811 0.56358 0.93163 0.90628 0.77783 0.16587 0.08998 0.25018 1.17438 0.81399 0.75110 0.55630 0.91991 0.92545 0.76770 0.08656 0.18240 0.25090 1.17428 0.81399 0.74266 0.58882 0.90266 0.93282 0.80736 0.16410 0.22436 0.25593 1.17446 0.81398 0.77476 0.31172 0.84566 0.86933 0.81586 -0.09607 -0.04833 0.18251 1.17438 0.81396 0.74997 0.56833 0.91458 0.92991 0.76682 0.07100 0.18921 0.24347 1.17432 0.81409 0.74523 0.55053 0.94285 0.89110 0.80204 0.12849 0.05160 0.27307 1.17443 0.81416 0.74752 0.61450 0.71313 0.91482 0.95078 0.01132 0.13057 0.18057 1.17427 0.81424 0.72474 0.61654 0.85371 0.87829 0.93403 0.05524 0.13370 0.21053 1.17431 0.81429 0.74024 0.67181 0.91436 0.94099 0.81996 0.19846 0.20749 0.11683 1.17425 0.81440 0.72401 0.68503 0.86826 0.91763 0.91772 0.14378 0.22222 0.21155 0.51194 0.25187 0.51102 0.27576 0.51567 0.23645 0.51024 0.26815 0.51346 0.26098 0.51625 0.25048 0.51642 0.24933 0.51191 0.22729 0.51599 0.25031 0.51689 0.23500 0.51448 0.28562 0.51452 0.28581 0.51188 0.26907 0.51189 0.26913 0.51281 0.25153 0.50872 0.27740 0.50997 0.27368 0.51034 0.27998 0.51058 0.26197 0.51035 0.28009 0.48654 0.15647 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.269987 -0.443538 -0.059097 0.502325 -0.580922 0.389021 0.400777 -0.626633 -0.352676 -0.421852 -0.428679 -0.606994 0.356116 -0.421631 -0.373322 -0.251797 -0.395291 -0.598727 -0.678853 0.236188 0.213217 0.247885 0.221608 0.225566 0.233267 0.234256 0.260808 0.233693 0.248111 0.199907 0.199664 0.219045 0.218974 0.235663 0.213883 0.216343 0.209679 0.227452 0.209562 0.356989 0.00000 -4.91731833e-01 5.53283361e-01 2.86059367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2499 1.4063 0.7271 2.0171 -86.8690 -112.0372 -113.7529 0.5324 -1.2237 3.3700 17.3507 -7.8175 -9.5332 0.5324 -1.2237 3.3700 -54.4866 39.3559 28.2808 -17.1437 4.9075 15.1117 28.5821 -10.7499 11.6582 8.3736 -10639.1336 -1327.0325 -383.9070 -36.7157 -156.9223 38.2415 30.6771 -168.2310 13.3013 -2232.5311 -1873.7906 -291.5800 62.3379 -72.8536 -54.5532 0 -826.3564163 4.539E-9 1.889E-5 12.8998441,-5.8121419,-7.0877022,0.3958262,-0.9097977,2.5054954 C01 [X(C16H21N1O2)] -0.4917318 0.5532834 0.2860594 @ 0.000034104 0.000025416 0.000001619 -0.000013465 -0.000066952 -0.000044171 0.000009383 0.000068570 0.000036181 0.000000268 0.000037496 0.000010606 0.000007571 -0.000019592 0.000035512 -0.000009266 -0.000017243 -0.000004898 -0.000015708 0.000014626 0.000003971 -0.000014431 -0.000012565 -0.000007744 -0.000004850 -0.000005451 -0.000025962 0.000022330 -0.000036905 -0.000010086 -0.000023342 0.000007666 0.000003684 0.000043180 0.000013117 -0.000002976 -0.000066417 0.000011087 0.000013152 0.000051130 0.000025402 0.000000465 -0.000020015 -0.000085643 -0.000019711 -0.000006932 0.000003743 0.000001713 0.000000610 0.000017928 -0.000000753 -0.000007521 -0.000000549 0.000012171 0.000003137 -0.000003730 0.000006814 0.000001118 0.000004630 -0.000008892 0.000000262 -0.000002608 -0.000010253 0.000004723 0.000003136 0.000002385 0.000007515 0.000004392 0.000001951 -0.000002316 0.000002358 0.000003205 -0.000006131 0.000005908 0.000004957 0.000007034 -0.000001329 -0.000001537 -0.000004806 -0.000001585 0.000001263 -0.000013109 -0.000004622 -0.000000971 0.000004515 0.000019744 0.000006036 0.000005913 -0.000005023 -0.000002232 -0.000000052 -0.000000192 -0.000004196 -0.000004473 -0.000008622 0.000001371 0.000003367 -0.000001635 -0.000000468 -0.000000726 0.000001284 0.000003181 0.000002438 0.000005073 -0.000003488 0.000008318 0.000001490 0.000006873 -0.000001489 0.000003539 0.000002584 0.000002337 0.000002234 -0.000007050 -0.000000448 -0.000004065 -0.000002732 -0.000003754 -0.000000527 -0.000001578 238.17669999999987 AuxInfo=1/0/N:19,18,17,10,11,14,15,5,9,16,8,12,4,7,6,13,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OONC3CC3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4s6;s3s5;s4;s7s10;s6;s1s12;s7;s13s14;s1;s16;s3;s17;s5;s5;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000115349 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,17,10,11,14,15,5,9,16,8,12,4,7,6,13,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OONC3CC3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4s6;s3s5;s4;s7s10;s6;s1s12;s7;s13s14;s1;s16;s3;s17;s5;s5;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18433.inp" -scrdir="/scratch/" chk=000115349-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115349 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000098 0.000022 0.038567 0.010784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.188379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1302.4053166064 232 540 232 70 70 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 40 40 40 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,17,10,11,14,15,5,9,16,8,12,4,7,6,13,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OONC3CC3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4s6;s3s5;s4;s7s10;s6;s1s12;s7;s13s14;s1;s16;s3;s17;s5;s5;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.454816 0.000000 9.485294 1.522199 0.000000 6.150471 4.348071 3.856377 0.000000 7.429695 2.955887 2.510112 1.520721 0.000000 3.707031 6.334990 6.086917 2.476698 3.876509 0.000000 4.255037 7.119641 6.588120 2.870802 4.390953 1.450977 0.000000 4.884826 4.925728 4.764204 1.399000 2.546207 1.436464 2.484494 0.000000 8.113373 2.397483 1.491855 2.538360 1.545961 4.675636 5.144499 3.431995 0.000000 6.475134 5.427552 4.610751 1.439245 2.560802 2.849243 2.459539 2.443822 3.324093 0.000000 5.687727 6.701171 5.927166 2.466480 3.848133 2.483638 1.433932 2.833120 4.559481 1.394258 0.000000 2.379395 7.203359 7.162960 3.787601 5.051822 1.427833 2.482961 2.506056 5.792768 4.276890 3.784569 0.000000 1.405091 8.566185 8.439993 4.935183 6.307924 2.458492 2.851677 3.782756 7.023322 5.122340 4.285232 1.400874 0.000000 3.756101 8.520370 7.988209 4.300882 5.821183 2.478255 1.430521 3.784029 6.528478 3.780011 2.511577 2.833189 2.446888 0.000000 2.502981 9.162354 8.811846 5.149352 6.640308 2.856784 2.466715 4.292887 7.347822 4.926200 3.788342 2.461272 1.435061 1.396818 0.000000 1.474407 10.881013 10.839747 7.407422 8.759227 4.931038 5.166336 6.218491 9.432229 7.546718 6.577910 3.732756 2.473666 4.298402 2.902185 0.000000 2.415251 11.708370 11.822149 8.564214 9.820700 6.120915 6.557654 7.281808 10.469360 8.861568 7.986817 4.783888 3.740956 5.794987 4.405377 1.530781 0.000000 10.326749 2.382198 1.486179 4.998562 3.838966 7.061737 7.513741 5.833634 2.463588 5.623137 6.850142 8.085901 9.314118 8.852045 9.665038 11.650400 12.609517 0.000000 3.808186 13.204649 13.260854 9.921061 11.233763 7.450061 7.700081 8.687749 11.878007 10.090844 9.100325 6.182106 5.003397 6.743391 5.356589 2.544268 1.544404 14.027328 0.000000 7.393481 2.599211 2.768537 2.171334 1.104461 4.109019 4.908703 2.685005 2.160332 3.448437 4.616344 5.067540 6.411779 6.310165 6.952525 8.791352 9.723641 4.146071 11.189588 0.000000 8.226644 3.303346 2.677481 2.173393 1.106928 4.603736 4.890117 3.386514 2.161054 2.734141 4.099346 5.857585 7.047850 6.300206 7.243588 9.510360 10.627736 4.067410 12.008602 1.786257 0.000000 4.986266 4.539873 4.714930 2.163159 2.754181 2.186629 3.475049 1.097663 3.553995 3.442914 3.930775 2.732472 4.127299 4.660965 4.929964 6.416482 7.289191 5.779370 8.769524 2.463621 3.705024 0.000000 7.595997 2.598181 2.162007 2.807894 2.190758 4.448141 5.108491 3.268200 1.113833 3.762465 4.797562 5.375419 6.616244 6.425030 7.079238 8.933162 9.881143 2.733639 11.305721 2.496788 3.088589 3.201109 0.000000 8.355609 3.352395 2.092333 2.765340 2.186966 4.853501 5.023976 3.822811 1.107459 3.059151 4.233349 6.074827 7.176656 6.345790 7.299464 9.583610 10.718918 2.651468 12.060419 3.082887 2.529350 4.204780 1.796544 0.000000 7.559304 5.435357 4.406247 2.190930 2.748095 3.946339 3.454587 3.430868 3.340351 1.097196 2.163917 5.374031 6.195146 4.671970 5.905187 8.597644 9.936085 5.370793 11.139336 3.767374 2.537602 4.340794 4.033259 2.862761 0.000000 6.321846 7.563719 6.652952 3.462440 4.725961 3.474751 2.185884 3.930144 5.347740 2.165969 1.097040 4.664487 4.925184 2.743424 4.134879 7.027291 8.502599 7.499968 9.486796 5.573937 4.812799 5.027792 5.667851 4.850586 2.498329 0.000000 2.562599 6.968833 7.153082 4.153114 5.183504 2.196131 3.482292 2.759260 5.887950 4.934011 4.675385 1.095039 2.154301 3.927976 3.446462 4.034252 4.773893 8.067935 6.274875 4.978930 6.070613 2.529067 5.355949 6.342271 6.013652 5.629893 0.000000 4.656329 9.216481 8.543022 4.942207 6.438083 3.470404 2.183048 4.663460 7.103363 4.130309 2.742746 3.929927 3.442664 1.096739 2.160557 4.953222 6.482206 9.365726 7.250807 7.043782 6.789822 5.617936 7.099437 6.774980 4.839471 2.516890 5.024684 0.000000 2.780536 10.249158 9.874655 6.215776 7.716128 3.950527 3.453247 5.386581 8.402900 5.896010 4.668738 3.452762 2.204258 2.159518 1.093744 2.582150 4.102182 10.695885 4.771104 8.043582 8.291972 6.008579 8.127020 8.305281 6.824145 4.830105 4.348255 2.481506 0.000000 2.125291 11.267233 11.180507 7.566630 8.963554 5.126830 5.177411 6.459879 9.769404 7.582756 6.535281 4.071737 2.767413 4.182853 2.850335 1.110606 2.187323 12.080002 2.808416 9.025027 9.613428 6.754667 9.382919 9.892761 8.597489 6.885524 4.507162 4.706344 2.344898 0.000000 2.125546 11.102111 10.943699 7.572214 8.962357 5.130251 5.179372 6.465390 9.498991 7.586858 6.538125 4.075242 2.768929 4.183417 2.849960 1.110595 2.187299 11.649869 2.809023 9.105997 9.726401 6.762089 8.975821 9.540388 8.603698 6.889034 4.511863 4.706079 2.341766 1.804279 0.000000 2.623984 11.599634 11.823478 8.578252 9.767417 6.200807 6.772055 7.262077 10.525953 8.979700 8.195363 4.831050 3.963993 6.139518 4.793656 2.157622 1.105855 12.696695 2.189577 9.565332 10.549053 7.170746 9.969222 10.869787 10.061350 8.779198 4.672861 6.895388 4.625046 2.519020 3.090187 0.000000 2.624808 11.442730 11.604118 8.583786 9.767105 6.204220 6.773939 7.267654 10.280166 8.983637 8.197988 4.834674 3.965524 6.140094 4.793604 2.157639 1.105855 12.295401 2.189634 9.641443 10.651247 7.178509 9.593898 10.555802 10.067076 8.782176 4.678245 6.895260 4.623400 3.090237 2.518539 1.776422 0.000000 11.306663 2.619215 2.119239 5.915683 4.626482 8.045908 8.530923 6.762992 3.410332 6.565302 7.840464 9.055286 10.317426 9.890778 10.703335 12.656086 13.581749 1.101397 15.020701 4.798820 4.713335 6.634122 3.725012 3.664730 6.244831 8.479058 8.981088 10.406369 11.745401 13.081305 12.690386 13.626338 13.258227 0.000000 9.977617 2.629661 2.173633 5.185298 4.187588 6.961811 7.527747 5.791767 2.730954 5.924057 7.041210 7.845274 9.060202 8.812653 9.504337 11.299305 12.177912 1.111855 13.596146 4.390768 4.667662 5.630300 2.528356 3.007070 5.848637 7.754459 7.746666 9.393319 10.520545 11.820507 11.269536 12.297180 11.777740 1.800902 0.000000 10.543336 3.357367 2.108991 5.120749 4.135716 7.196050 7.441830 6.084775 2.730243 5.467470 6.639159 8.311245 9.451727 8.730294 9.645767 11.798547 12.845875 1.105182 14.210503 4.689942 4.250758 6.217767 3.129842 2.444424 5.074241 7.151717 8.429129 9.127868 10.637262 12.197721 11.713941 13.006767 12.562064 1.794072 1.806798 0.000000 4.157353 13.594279 13.612855 10.113829 11.467187 7.650997 7.778999 8.932669 12.219139 10.192503 9.142942 6.457644 5.218133 6.738758 5.393540 2.819084 2.203630 14.456375 1.106374 11.445759 12.165736 9.087474 11.732833 12.379842 11.214893 9.454905 6.649427 7.151077 4.706236 2.628845 3.184986 2.555823 3.116287 15.451252 14.099468 14.614752 0.000000 4.605201 13.842687 13.989832 10.755634 12.012497 8.305520 8.665219 9.474953 12.642459 11.016022 10.081247 6.977311 5.896653 7.774785 6.380292 3.504274 2.193543 14.742346 1.104217 11.895919 12.818325 9.457700 12.022596 12.882455 12.080262 10.515083 6.932082 8.324160 5.849947 3.819052 3.818980 2.533230 2.532518 15.712734 14.266137 14.978805 1.784489 0.000000 4.157407 13.459539 13.421063 10.117858 11.466367 7.653050 7.779558 8.936679 12.006125 10.195025 9.144152 6.459832 5.218502 6.737933 5.392188 2.818190 2.203736 14.102458 1.106359 11.509492 12.254398 9.093336 11.413102 12.102562 11.219038 9.456338 6.653041 7.149373 4.702993 3.182523 2.628546 3.116333 2.556885 15.125082 13.645436 14.217210 1.788114 1.784530 0.000000 9.969217 0.992894 1.981759 4.688452 3.204279 6.786431 7.534728 5.353553 2.994256 5.719722 7.044199 7.691785 9.062027 8.954938 9.636110 11.399574 12.237323 2.979568 13.737278 2.763682 3.262663 4.988084 3.424856 3.896355 5.634555 7.876220 7.466324 9.626108 10.728065 11.713651 11.680860 12.064178 12.033756 2.971949 3.456350 3.877619 14.069996 14.379089 14.043518 0.000000 C16H21NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,17,10,11,14,15,5,9,16,8,12,4,7,6,13,3,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OONC3CC3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s4s6;s3s5;s4;s7s10;s6;s1s12;s7;s13s14;s1;s16;s3;s17;s5;s5;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9189988 0.1114451 0.1027202 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= 61887 LenC2= 9763 LenP2D= 30801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.33D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.032445765640 -826.126836974848 -0.094391209209 -826.312776441821 -0.185939466973 -826.311802748858 0.000973692963 -826.355580346269 -0.043777597411 -826.356218577727 -0.000638231457 -826.356304916683 -0.000086338956 -826.356332788502 -0.000027871819 -826.356411729158 -0.000078940656 -826.356411505215 0.000000223943 -826.356412121023 -0.000000615808 -826.356412194062 -0.000000073039 -826.356412214953 -0.000000020891 -826.356412215814 -0.000000000862 -826.356412215882 -0.000000000068 -826.356412215900 -0.000000000018 -826.356412216 16 8.221625439487e+02 -4.529418490919e+03 1.578494218148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 402653184 MDV= 37200005 LenX= 37200005 LenY= 37145740 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606319. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 6.55D+02 1.50D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.97D+02 2.30D+00. 120 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.96D-01 8.53D-02. 120 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.22D-04 1.16D-03. 68 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.16D-08 1.33D-05. 7 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.48D-12 9.49D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 8.45D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 557 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.869 10.416 179.456 -12.406 13.950 118.698 520.404 28.946 369.193 -37.646 45.821 195.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2513.700S 2017-08-29T04:09:59.000+02:00 -18.78467 -18.77470 -14.03735 -9.96013 -9.95164 -9.91896 -9.91214 -9.91121 -9.90911 -9.90804 -9.90683 -9.90633 -9.90123 -9.89929 -9.89779 -9.89508 -9.89423 -9.89201 -9.89199 -0.96063 -0.94549 -0.79010 -0.78167 -0.74750 -0.71930 -0.69763 -0.69083 -0.65659 -0.64684 -0.61473 -0.59591 -0.55580 -0.54679 -0.53674 -0.53075 -0.51909 -0.47439 -0.45714 -0.45128 -0.44109 -0.43464 -0.41681 -0.40720 -0.39517 -0.39139 -0.38505 -0.37741 -0.37464 -0.37296 -0.36266 -0.35420 -0.34985 -0.34611 -0.33467 -0.32797 -0.32443 -0.32277 -0.31254 -0.30542 -0.30326 -0.29248 -0.29010 -0.28639 -0.27239 -0.25752 -0.24171 -0.22712 -0.20178 -0.18237 -0.17625 -0.06358 -0.03038 -0.00421 0.01327 0.05246 0.05569 0.06431 0.08159 0.09485 0.09606 0.10222 0.10793 0.11661 0.11865 0.12458 0.12852 0.13216 0.14257 0.14720 0.15369 0.15389 0.16195 0.16486 0.17227 0.17360 0.17496 0.17786 0.18470 0.18775 0.19158 0.19393 0.20613 0.21909 0.21989 0.22052 0.22785 0.23047 0.24242 0.25352 0.25889 0.26219 0.26430 0.27032 0.27324 0.28051 0.29030 0.29364 0.30249 0.30824 0.31336 0.32176 0.32468 0.33356 0.33747 0.34774 0.34803 0.35168 0.36044 0.36531 0.37239 0.37659 0.37904 0.38343 0.39007 0.39715 0.40373 0.40675 0.41981 0.42278 0.43059 0.43455 0.43972 0.45342 0.46208 0.47362 0.48478 0.49588 0.50191 0.52281 0.52536 0.53188 0.54894 0.55515 0.57225 0.57372 0.60550 0.62723 0.63281 0.64143 0.65806 0.67064 0.69368 0.71808 0.75706 0.76497 0.76743 0.77608 0.79895 0.81707 0.82143 0.83618 0.84870 0.85563 0.88130 0.88861 0.91515 0.92300 0.93231 0.94384 0.95402 0.97752 0.98015 0.99708 1.00088 1.00605 1.03653 1.04457 1.05933 1.06430 1.07882 1.07959 1.10037 1.10072 1.10688 1.11006 1.11238 1.13522 1.15948 1.18203 1.19393 1.20920 1.22461 1.23829 1.27027 1.33737 1.36397 1.37737 1.38681 1.44164 1.46989 1.51627 1.59588 1.80101 22.29537 22.47002 22.49433 22.53391 22.56193 22.57396 22.59130 22.59848 22.61304 22.65161 22.68104 22.70276 22.73661 22.76232 22.77886 22.80272 31.48671 41.45009 41.57084 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.269997 -0.443538 -0.059099 0.502338 -0.580915 0.389012 0.400779 -0.626624 -0.352676 -0.421871 -0.428672 -0.606976 0.356132 -0.421612 -0.373346 -0.251808 -0.395301 -0.598719 -0.678841 0.236181 0.213219 0.247885 0.221611 0.225564 0.233265 0.234249 0.260804 0.233685 0.248119 0.199912 0.199668 0.219043 0.218976 0.235658 0.213882 0.216341 0.209676 0.227449 0.209558 0.356990 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 O O N C C C C C C C C C C C C C C C C -0.269997 -0.086548 -0.059099 0.502338 -0.131515 0.389012 0.400779 -0.378739 0.094499 -0.188606 -0.194422 -0.346173 0.356132 -0.187927 -0.125227 0.147771 0.042719 0.067162 -0.032158 0.00000 -4.84238419e-01 5.54820848e-01 2.95765758e-01 3.18868719e+02 1.04155687e+01 1.79456412e+02 -1.24063112e+01 1.39499743e+01 1.18698137e+02 -4.2261 -0.0009 -0.0007 -0.0004 2.0263 6.2123 22.6035 28.5677 37.9133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3292 28.2511 37.8604 51.9501 77.7520 79.6816 112.8715 122.4817 143.7104 151.9521 188.4465 209.0434 219.8252 238.4717 267.1601 288.9190 292.4869 295.8962 312.5215 384.7781 397.5661 415.5565 432.3353 445.9877 467.6303 475.5688 517.2269 544.3590 602.9867 630.4528 656.9121 705.6760 739.0292 762.1934 767.3506 773.7518 780.0449 800.2144 803.8046 843.0289 865.9702 895.3991 898.8805 918.5243 930.0284 937.9533 945.0659 950.4600 969.5502 993.6013 1003.9236 1038.4522 1053.1172 1075.6062 1114.3466 1131.8431 1137.6128 1139.3328 1163.6866 1166.6970 1177.1143 1193.7654 1195.6086 1228.0675 1240.5518 1253.2504 1262.7932 1272.3354 1281.7922 1285.3213 1293.0742 1308.7932 1340.4164 1359.5153 1373.0658 1393.2708 1414.4473 1417.5930 1422.8544 1438.6808 1444.2227 1453.6730 1460.0992 1472.7141 1479.0354 1479.2647 1480.5565 1485.9335 1490.3102 1518.5420 1574.3841 1613.4383 1644.7425 2926.0100 2938.1094 2942.0978 2977.3919 2997.0268 3000.4917 3004.8067 3025.3698 3051.7696 3052.5355 3067.9919 3080.4310 3082.8761 3104.8081 3110.9307 3116.3051 3123.9836 3136.2494 3149.8706 3164.3723 3550.0910 3.9714 3.9563 3.8998 3.8287 1.8216 3.5886 2.9840 2.6949 3.9741 3.4505 3.7990 3.2445 1.1628 1.1385 3.9342 2.1647 3.3803 4.5667 1.5394 3.2613 2.8929 2.7672 3.2280 3.3485 4.0488 2.5070 4.9274 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