Gaussian 09 GINC-KIMIK2068 CBGUSER 000035818 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.20139999999986 1 1 AuxInfo=1/0/N:21,15,14,12,11,16,17,18,19,7,5,10,9,13,20,8,6,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:41ONNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s2s4;s3;s6;s8;s10;s11;s12s14;s13;s13;s16;s17;s1s18s19;s1;s5;s5;s7;s7;s9;s3;s4;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23344.inp" -scrdir="/scratch/" chk=000035818.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035818 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 16 14 14 14 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 20 21 5 6 9 7 10 27 8 9 28 7 22 23 8 11 24 25 12 26 13 29 30 14 31 15 32 16 17 15 33 34 18 35 19 36 20 37 20 38 39 40 41 1.361 1.4269 1.4501 1.3798 1.337 1.4568 1.4565 1.0201 1.3796 1.337 1.0162 1.5239 1.0961 1.0973 1.397 1.3899 1.0967 1.0969 1.3898 1.0778 1.5056 1.0982 1.098 1.4023 1.0824 1.4022 1.0823 1.3877 1.3877 1.4113 1.0878 1.0878 1.3949 1.0863 1.3949 1.0865 1.3949 1.0866 1.3948 1.0847 1.0953 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 5 5 6 7 7 10 8 8 9 2 2 2 7 7 22 2 2 8 3 3 3 5 5 24 4 4 6 2 2 4 3 3 3 13 13 29 6 6 14 8 8 15 10 10 16 11 11 15 12 12 14 13 13 18 13 13 19 16 16 20 17 17 20 1 1 18 1 1 1 39 39 40 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 6 9 9 10 27 27 9 28 28 7 22 23 22 23 23 8 11 11 5 24 25 24 25 25 6 12 12 4 26 26 13 29 30 29 30 30 14 31 31 15 32 32 16 17 17 15 33 33 14 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 39 40 41 40 41 41 117.0712 125.8392 124.3149 109.8459 110.9517 109.2854 109.6168 109.8433 125.1945 124.9622 111.0563 109.1923 107.997 111.3224 110.4037 106.7172 106.1279 131.3496 122.5225 110.3927 110.3174 110.4423 109.0516 109.2701 107.2993 106.1429 131.3458 122.5113 108.0399 126.4207 125.5393 111.8701 110.5736 110.2803 109.0322 108.8223 106.0769 115.6282 122.2964 122.0752 115.6378 121.7919 122.5703 119.4967 119.4762 121.0271 121.8493 119.1425 119.0082 121.851 119.1457 119.0033 119.4838 121.1127 119.4035 119.4888 121.0374 119.4738 120.0005 119.6712 120.3283 119.9957 116.1777 123.8265 119.9555 120.0404 120.0041 111.548 107.1712 111.5472 106.9725 112.274 106.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 21 21 20 20 20 6 6 6 9 9 9 5 5 9 9 5 5 6 6 10 10 10 27 27 27 7 7 7 27 27 27 9 9 28 28 8 8 28 28 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 8 8 4 4 6 6 3 3 29 29 30 30 6 6 31 31 8 8 32 32 10 10 17 17 10 10 16 16 11 11 33 33 13 13 35 35 13 13 36 36 16 16 37 37 17 17 38 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 21 21 21 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 18 19 39 40 41 7 22 23 7 22 23 8 11 8 11 4 26 4 26 5 24 25 5 24 25 13 29 30 13 29 30 6 12 6 12 2 26 2 26 3 24 25 3 24 25 3 24 25 4 12 4 12 14 31 14 31 15 32 15 32 16 17 16 17 16 17 15 33 15 33 14 34 14 34 18 35 18 35 19 36 19 36 12 34 12 34 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 179.9906 0.0567 -63.2418 179.982 63.2038 -89.9974 33.1348 148.8135 89.9858 -146.8821 -31.2034 179.9997 -0.0032 0.0145 -179.9884 179.9877 -0.0887 -0.0268 179.8968 -178.7601 60.6431 -57.8082 -57.7728 -178.3696 63.179 -179.5606 58.7047 -58.2985 59.6478 -62.0869 -179.0902 -0.0196 179.9833 -179.9696 0.0333 0.0288 -179.8957 179.979 0.0545 179.2287 -59.42 57.5806 57.3299 178.6812 -64.3182 -61.0065 60.3448 177.3454 0.003 -179.9995 -179.9944 0.0031 -179.9915 0.1738 0.0053 -179.8295 179.9922 -0.0086 -0.0046 179.9946 90.0023 -89.9572 -147.3807 32.6598 -32.0987 147.9418 -0.012 -179.9589 179.8231 -0.1237 -0.0023 179.9929 179.9986 -0.0062 -179.961 -0.073 -0.0021 179.8859 179.9714 0.0797 0.0125 -179.8793 0.011 -179.9842 179.9579 -0.0373 0.004 179.9796 -179.886 0.0896 -0.0247 -179.982 179.8688 -0.0886 -179.9502 -0.0163 0.0744 -179.9917 179.9605 0.0267 -0.0856 179.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 10881 LenP2D= 34275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.19D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00225 0.00486 0.00567 0.00868 0.01337 0.01608 0.01691 0.01984 0.02011 0.02015 0.02024 0.02073 0.02095 0.02132 0.02150 0.02152 0.02155 0.02157 0.02162 0.02165 0.02174 0.02184 0.02189 0.02213 0.02220 0.02232 0.02245 0.02518 0.02772 0.04458 0.04773 0.05223 0.05508 0.05801 0.06619 0.08762 0.09592 0.09727 0.10114 0.10731 0.12416 0.12633 0.13043 0.13566 0.15443 0.15942 0.15993 0.15999 0.15999 0.16000 0.16000 0.16004 0.16005 0.16012 0.16034 0.16052 0.16227 0.21471 0.21846 0.22000 0.22002 0.22267 0.22543 0.22635 0.22866 0.23026 0.24146 0.24534 0.24598 0.24800 0.24904 0.25021 0.29738 0.30537 0.32184 0.33885 0.33898 0.34010 0.34075 0.34109 0.34150 0.34220 0.34247 0.34440 0.35072 0.35088 0.35212 0.35232 0.35259 0.35623 0.35713 0.35749 0.36248 0.36696 0.38064 0.38667 0.39205 0.40691 0.42098 0.42457 0.43598 0.43719 0.44152 0.44465 0.44947 0.45046 0.46502 0.46558 0.46616 0.47077 0.47736 0.48546 0.49560 0.55291 0.56518 0.57022 RFO step: Lambda=-7.53468610D-08. 1 2 3 0.00198540 0.00000177 0.00000000 0.00000090 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.63991 2.77459 2.81182 2.68359 2.56606 2.76184 2.81806 1.94076 2.66845 2.57754 1.92962 2.94399 2.08601 2.08224 2.69682 2.66503 2.09058 2.10800 2.66351 2.05316 2.87295 2.10590 2.09653 2.66152 2.06606 2.66187 2.06646 2.68799 2.67064 2.69759 2.06727 2.06723 2.65293 2.07078 2.67264 2.07347 2.68504 2.06768 2.67809 2.06697 2.09151 2.07710 2.09178 2.05715 2.19298 2.19502 1.89331 2.04925 1.99638 1.95191 1.90846 2.19919 2.17550 1.97054 1.88107 1.90128 1.92733 1.90261 1.87865 1.86456 2.29660 2.12194 1.88598 1.89525 2.00312 1.90115 1.91369 1.86268 1.84684 2.30714 2.12921 1.91159 2.18372 2.18783 1.93504 1.95982 1.86727 1.90517 1.93050 1.86470 2.03321 2.13524 2.11474 2.03000 2.13536 2.11782 2.10700 2.10965 2.06645 2.12599 2.08054 2.07666 2.12601 2.08004 2.07713 2.11168 2.08272 2.08878 2.12008 2.08845 2.07464 2.09324 2.12344 2.06648 2.08174 2.08646 2.11499 2.01030 2.17972 2.09316 1.94012 1.83285 1.94145 1.91553 1.91718 1.91504 3.12289 -0.01831 -1.05833 -3.12867 1.08409 -1.34284 0.79054 2.82408 1.72550 -2.42431 -0.39077 3.08541 -0.07113 0.00648 3.13312 -3.08451 0.06646 -0.00567 -3.13788 2.54197 0.48230 -1.60008 -1.40181 2.82172 0.73933 -3.11691 1.02995 -1.01051 0.80761 -1.32871 2.91401 0.00148 -3.13646 3.13546 -0.00249 0.00260 3.13478 -3.13150 0.00068 3.13554 -1.09176 0.94069 1.02833 3.08421 -1.16652 -1.03214 1.02374 3.05619 -0.00478 3.13363 -3.13325 0.00516 -3.12802 0.01194 -0.00323 3.13673 3.13463 -0.00493 -0.00282 3.14080 0.93854 -2.21829 3.10635 -0.05048 -1.12996 1.99640 -0.00067 3.14070 -3.14064 0.00072 -0.00109 -3.14069 3.13850 -0.00110 3.12478 -0.02190 -0.00195 3.13456 -3.12000 0.01565 0.00670 -3.14083 0.00290 -3.14068 -3.13846 0.00114 -0.00367 -3.13797 -3.14016 0.00872 -0.00573 3.13714 -3.14143 0.00144 -3.13654 0.00468 -0.00200 3.13921 3.14113 -0.00005 -0.00176 3.14025 -0.00006 -0.00008 -0.00004 -0.00001 0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -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 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00002 -0.00007 0.00013 -0.00008 0.00012 -0.00005 -0.00023 -0.00004 -0.00022 0.00015 0.00023 -0.00011 -0.00003 -0.00195 -0.00217 -0.00179 -0.00201 -0.00192 -0.00213 -0.00003 0.00001 0.00014 0.00019 0.00004 0.00000 -0.00004 -0.00008 -0.00025 -0.00016 -0.00004 0.00005 0.00033 0.00027 0.00012 0.00006 0.00003 0.00007 -0.00001 0.00003 -0.00004 0.00002 -0.00013 -0.00007 -0.00012 -0.00002 -0.00006 0.00003 0.00009 0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00012 -0.00006 -0.00008 -0.00008 -0.00012 -0.00003 0.00005 -0.00010 -0.00010 -0.00001 -0.00003 0.00001 0.00000 0.00007 0.00000 0.00001 0.00004 0.00001 0.00000 0.00005 0.00001 0.00000 0.00008 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00012 -0.00015 0.00001 -0.00008 0.00006 -0.00003 0.00001 -0.00001 -0.00001 -0.00007 0.00003 0.00006 -0.00003 0.00011 -0.00010 -0.00001 0.00003 -0.00002 0.00022 -0.00008 0.00005 -0.00007 -0.00015 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00015 0.00000 -0.00017 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00012 0.00011 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00002 0.00004 -0.00002 0.00002 -0.00008 0.00006 0.00005 -0.00012 0.00007 0.00005 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00004 -0.00024 -0.00026 0.00024 0.00025 0.00029 -0.00208 -0.00214 -0.00221 -0.00234 -0.00240 -0.00247 -0.00063 -0.00043 -0.00041 -0.00020 0.00100 0.00050 0.00079 0.00029 0.00005 0.00005 0.00006 -0.00001 -0.00001 0.00000 -0.00079 -0.00082 -0.00089 -0.00077 -0.00080 -0.00087 0.00059 0.00029 -0.00002 -0.00032 -0.00087 -0.00037 -0.00027 0.00024 0.00062 0.00061 0.00050 0.00064 0.00064 0.00053 0.00072 0.00072 0.00061 -0.00011 0.00015 -0.00029 -0.00003 -0.00021 -0.00019 0.00002 0.00004 0.00034 0.00026 0.00001 -0.00008 -0.00020 -0.00037 -0.00016 -0.00033 -0.00029 -0.00046 0.00001 0.00009 -0.00001 0.00007 0.00002 -0.00009 0.00010 -0.00001 -0.00017 -0.00008 0.00000 0.00008 0.00021 0.00027 0.00004 0.00010 -0.00003 0.00008 -0.00012 0.00000 -0.00005 -0.00001 -0.00014 -0.00009 -0.00003 -0.00004 -0.00008 -0.00010 0.00005 0.00006 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 2.63983 2.77451 2.81170 2.68356 2.56612 2.76174 2.81796 1.94076 2.66841 2.57755 1.92963 2.94406 2.08600 2.08225 2.69686 2.66504 2.09059 2.10805 2.66351 2.05316 2.87303 2.10594 2.09653 2.66151 2.06606 2.66187 2.06647 2.68804 2.67058 2.69759 2.06728 2.06723 2.65295 2.07077 2.67268 2.07347 2.68504 2.06769 2.67808 2.06698 2.09152 2.07711 2.09178 2.05718 2.19311 2.19487 1.89333 2.04918 1.99645 1.95188 1.90847 2.19919 2.17550 1.97047 1.88111 1.90134 1.92730 1.90272 1.87855 1.86455 2.29663 2.12192 1.88620 1.89517 2.00317 1.90108 1.91355 1.86269 1.84685 2.30713 2.12920 1.91157 2.18375 2.18783 1.93507 1.95983 1.86741 1.90518 1.93033 1.86468 2.03323 2.13526 2.11470 2.03001 2.13535 2.11782 2.10688 2.10976 2.06645 2.12600 2.08053 2.07666 2.12600 2.08004 2.07714 2.11167 2.08278 2.08872 2.12006 2.08849 2.07462 2.09326 2.12336 2.06654 2.08179 2.08634 2.11505 2.01035 2.17972 2.09311 1.94016 1.83286 1.94146 1.91550 1.91720 1.91500 3.12264 -0.01856 -1.05810 -3.12842 1.08438 -1.34492 0.78839 2.82187 1.72316 -2.42671 -0.39323 3.08478 -0.07156 0.00607 3.13291 -3.08351 0.06696 -0.00488 -3.13759 2.54202 0.48236 -1.60001 -1.40182 2.82170 0.73933 -3.11769 1.02913 -1.01140 0.80685 -1.32951 2.91314 0.00208 -3.13617 3.13544 -0.00281 0.00173 3.13442 -3.13177 0.00092 3.13616 -1.09115 0.94119 1.02898 3.08485 -1.16599 -1.03142 1.02446 3.05680 -0.00489 3.13378 -3.13354 0.00513 -3.12823 0.01175 -0.00321 3.13677 3.13498 -0.00467 -0.00282 3.14072 0.93834 -2.21865 3.10618 -0.05082 -1.13025 1.99594 -0.00066 3.14079 -3.14065 0.00080 -0.00106 -3.14078 3.13860 -0.00111 3.12461 -0.02198 -0.00195 3.13464 -3.11979 0.01592 0.00674 -3.14073 0.00287 -3.14060 -3.13858 0.00114 -0.00372 -3.13798 -3.14030 0.00863 -0.00576 3.13710 -3.14151 0.00135 -3.13649 0.00474 -0.00200 3.13923 3.14112 -0.00007 -0.00176 3.14023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000012 0.009637 0.001985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.943365e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 20 21 5 6 9 7 10 27 8 9 28 7 22 23 8 11 24 25 12 26 13 29 30 14 31 15 32 16 17 15 33 34 18 35 19 36 20 37 20 38 39 40 41 1.397 1.4683 1.488 1.4201 1.3579 1.4615 1.4913 1.027 1.4121 1.364 1.0211 1.5579 1.1039 1.1019 1.4271 1.4103 1.1063 1.1155 1.4095 1.0865 1.5203 1.1144 1.1094 1.4084 1.0933 1.4086 1.0935 1.4224 1.4132 1.4275 1.094 1.0939 1.4039 1.0958 1.4143 1.0972 1.4209 1.0942 1.4172 1.0938 1.1068 1.0992 1.1069 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 5 5 6 7 7 10 8 8 9 2 2 2 7 7 22 2 2 8 3 3 3 5 5 24 4 4 6 2 2 4 3 3 3 13 13 29 6 6 14 8 8 15 10 10 16 11 11 15 12 12 14 13 13 18 13 13 19 16 16 20 17 17 20 1 1 18 1 1 1 39 39 40 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 6 9 9 10 27 27 9 28 28 7 22 23 22 23 23 8 11 11 5 24 25 24 25 25 6 12 12 4 26 26 13 29 30 29 30 30 14 31 31 15 32 32 16 17 17 15 33 33 14 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 39 40 41 40 41 41 117.866 125.6487 125.7656 108.4789 117.4136 114.3842 111.8361 109.3468 126.0045 124.6471 112.9039 107.7774 108.9351 110.4281 109.0118 107.6388 106.8313 131.5853 121.578 108.0586 108.5897 114.7704 108.9276 109.6466 106.7237 105.8159 132.1892 121.9946 109.5258 125.1181 125.3537 110.8694 112.2894 106.9865 109.1583 110.6095 106.8397 116.4946 122.34 121.1654 116.3106 122.3469 121.3424 120.722 120.8738 118.3986 121.8104 119.206 118.9837 121.8112 119.1777 119.011 120.9901 119.331 119.6782 121.4718 119.6595 118.8679 119.9341 121.6642 118.4005 119.2749 119.5452 121.1798 115.182 124.889 119.929 111.1609 105.0148 111.2367 109.752 109.8464 109.7235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 21 21 20 20 20 6 6 6 9 9 9 5 5 9 9 5 5 6 6 10 10 10 27 27 27 7 7 7 27 27 27 9 9 28 28 8 8 28 28 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 8 8 4 4 6 6 3 3 29 29 30 30 6 6 31 31 8 8 32 32 10 10 17 17 10 10 16 16 11 11 33 33 13 13 35 35 13 13 36 36 16 16 37 37 17 17 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 21 21 21 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 18 19 39 40 41 7 22 23 7 22 23 8 11 8 11 4 26 4 26 5 24 25 5 24 25 13 29 30 13 29 30 6 12 6 12 2 26 2 26 3 24 25 3 24 25 3 24 25 4 12 4 12 14 31 14 31 15 32 15 32 16 17 16 17 16 17 15 33 15 33 14 34 14 34 18 35 18 35 19 36 19 36 12 34 12 34 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 178.9282 -1.0489 -60.6381 -179.2596 62.1135 -76.939 45.2945 161.808 98.8637 -138.9028 -22.3893 176.7811 -4.0756 0.3712 179.5144 -176.7294 3.808 -0.3247 -179.7873 145.6439 27.634 -91.6776 -80.3177 161.6724 42.3608 -178.5856 59.0119 -57.898 46.2728 -76.1298 166.9604 0.0851 -179.706 179.6485 -0.1426 0.1488 179.6098 -179.4219 0.0391 179.6534 -62.5535 53.8975 58.9192 176.7123 -66.8367 -59.1371 58.656 175.107 -0.274 179.5435 -179.5218 0.2957 -179.2222 0.6839 -0.1848 179.7213 179.6013 -0.2826 -0.1617 179.9544 53.7746 -127.0984 177.9806 -2.8924 -64.7419 114.3851 -0.0381 179.9487 -179.9454 0.0414 -0.0623 -179.9482 179.8229 -0.063 179.0366 -1.2547 -0.1116 179.5971 -178.7629 0.8967 0.3839 -179.9565 0.1662 -179.9478 -179.8207 0.0653 -0.2104 -179.7926 -179.918 0.4997 -0.3283 179.7449 -179.9905 0.0827 -179.7104 0.2679 -0.1146 179.8637 179.9733 -0.0027 -0.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:21,15,14,12,11,16,17,18,19,7,5,10,9,13,20,8,6,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:41ONNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s2s4;s3;s6;s8;s10;s11;s12s14;s13;s13;s16;s17;s1s18s19;s1;s5;s5;s7;s7;s9;s3;s4;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.026593 0.000000 6.330137 3.729139 0.000000 12.024020 2.163869 5.717451 0.000000 8.642984 1.450052 2.447805 3.562721 0.000000 10.854492 1.379827 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5.721406 11.521061 8.143970 10.228810 7.042457 11.486563 10.377078 4.724564 10.083421 12.543335 3.449106 11.255600 12.407956 3.922164 2.173074 3.456226 1.093793 2.193137 2.598323 8.144844 8.153869 7.279155 7.329653 10.306065 5.488260 12.363535 4.694243 5.351804 9.235315 13.516976 11.384703 13.309008 5.017960 2.483411 4.348094 0.000000 2.134001 11.367798 7.616909 13.384848 9.946490 12.228861 9.010398 13.478110 12.152944 6.630159 12.172272 14.615277 5.199440 13.406056 14.552905 5.119833 4.232704 4.089958 2.882365 2.773923 1.106780 9.931265 9.759989 9.199653 9.455307 11.938847 7.434627 14.188263 6.807568 7.049054 11.320255 15.578261 13.568459 15.491291 6.120018 4.754751 4.508497 2.398791 0.000000 2.049413 12.038636 8.381897 14.134568 10.567095 12.896403 9.832901 14.198039 12.875334 7.639229 12.782917 15.339366 6.128963 14.025538 15.229814 5.712971 5.373097 4.427708 3.967051 3.326096 1.099156 10.397165 10.334884 10.161490 10.314488 12.667882 8.068707 14.966772 7.971647 8.119701 11.872667 16.333724 14.142346 16.168049 6.594186 6.057790 4.476225 3.692398 1.804259 0.000000 2.135048 11.100735 7.380794 13.228824 9.661844 11.821678 8.798000 13.154720 12.042051 6.660400 11.579288 14.211262 5.221203 12.751439 13.995057 5.143251 4.246111 4.108551 2.890113 2.785508 1.106922 9.458223 9.603064 9.194474 9.124427 11.964568 6.961226 14.107175 6.824152 7.319263 10.635196 15.228951 12.790898 14.885378 6.144733 4.765100 4.527760 2.393131 1.811655 1.804061 0.000000 1.0636032 0.0804692 0.0778518 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 10720 LenP2D= 33746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.64D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 231 231 231 231 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.537498068275 -897.595270635508 -0.057772567233 -897.649856132307 -0.054585496800 -896.236606409376 1.413249722931 -897.777023251593 -1.540416842216 -897.826253185956 -0.049229934363 -897.843837451420 -0.017584265464 -897.844834555917 -0.000997104496 -897.845083942246 -0.000249386329 -897.845101820063 -0.000017877817 -897.845108128444 -0.000006308380 -897.845062327799 0.000045800645 -897.845064706051 -0.000002378252 -897.845063313818 0.000001392233 -897.845065426925 -0.000002113107 -897.845065460276 -0.000000033351 -897.845065460691 -0.000000000415 -897.845065460731 -0.000000000040 -897.845065460716 0.000000000015 -897.845065461 19 8.949065023572e+02 -5.063468744115e+03 1.774452248819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.41387279e+00 -4.65843761e-01 -1.75458930e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 7 6 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 -0.021613454 -0.024336694 -0.005448656 -0.019556644 -0.003916069 -0.011036350 0.010550519 -0.011720455 -0.010601723 0.022722019 -0.021953573 0.007162182 -0.011497669 -0.004998330 -0.008393153 -0.004145777 0.011560806 0.000331792 -0.000561135 0.001681102 -0.001965230 0.017686714 0.004865105 0.004988132 -0.006774478 -0.015285081 -0.001644493 -0.014868618 -0.001267454 0.010754796 0.002141428 0.009856494 0.000478270 0.005767359 0.006769073 0.001677461 0.030879742 -0.000748241 0.009676318 -0.007413448 0.007110291 -0.002264982 0.010486774 -0.001162758 0.002980251 -0.012925074 -0.008447196 -0.003914663 -0.005060083 0.005083106 -0.002077473 -0.004449353 -0.019644915 -0.001264405 0.014295089 0.019582867 0.002430995 0.004031309 0.012265342 0.000835153 -0.018936958 0.009486962 -0.005192844 0.000410106 0.004588132 -0.002535515 -0.004419372 -0.002431744 -0.001958414 -0.001792131 -0.005745434 0.003557228 0.009232592 0.008988834 0.010961955 -0.003515457 -0.004560517 -0.001517194 -0.005788411 0.005786141 -0.009069501 0.002418411 -0.003450430 0.000652914 0.003178556 0.009318032 0.009121734 0.003776040 -0.006107667 0.000106133 -0.005631100 0.004481610 -0.001615017 0.007600171 -0.001296709 0.002157945 -0.000135726 0.004261107 -0.000060994 0.003243283 0.002532092 0.000925032 0.003074329 -0.004947174 0.000939847 0.004337020 0.005262879 0.002485354 -0.005736507 -0.002337440 -0.001273219 -0.006591589 0.002674724 -0.001614266 0.003742949 0.006371634 0.004957604 -0.004071026 -0.004537016 -0.001007895 0.005909597 0.006368563 -0.002725107 0.030879742 0.008631984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.868479245238 -897.868894187425 -0.000414942187 -897.868891401911 0.000002785514 -897.868896527215 -0.000005125305 -897.868874502560 0.000022024656 -897.868876628751 -0.000002126192 -897.868875590313 0.000001038439 -897.868877220594 -0.000001630281 -897.868877263707 -0.000000043114 -897.868877264145 -0.000000000437 -897.868877264201 -0.000000000056 -897.868877264238 -0.000000000036 -897.868877264 12 8.934114587992e+02 -5.009753462174e+03 1.748809569537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.852410 -14.244047 -14.240388 -14.090240 -10.163191 -10.115250 -10.110858 -10.086661 -10.063502 -10.063440 -10.054460 -10.053173 -10.052737 -10.028937 -10.015834 -10.005398 -9.980011 -9.976508 -9.973202 -9.971202 -9.967606 -1.139125 -1.028753 -1.024427 -0.935638 -0.932813 -0.853632 -0.845470 -0.839044 -0.832583 -0.774299 -0.747900 -0.743704 -0.738395 -0.727698 -0.707347 -0.685790 -0.664809 -0.662063 -0.627175 -0.619973 -0.612888 -0.600832 -0.594265 -0.583475 -0.560078 -0.552017 -0.546366 -0.541910 -0.538444 -0.523646 -0.506892 -0.502304 -0.483752 -0.476380 -0.471150 -0.469213 -0.466244 -0.463113 -0.460971 -0.450121 -0.444558 -0.441999 -0.434021 -0.421671 -0.397666 -0.389368 -0.375739 -0.374690 -0.367221 -0.339257 -0.338430 -0.294758 -0.278602 -0.255624 -0.229602 -0.174621 -0.173012 -0.107538 -0.105109 -0.097929 -0.068283 -0.063112 -0.054008 -0.045658 -0.042173 -0.022431 -0.017929 -0.013845 -0.008434 -0.000238 0.010952 0.014642 0.018607 0.022288 0.028424 0.032390 0.034196 0.042014 0.049917 0.055853 0.060547 0.071049 0.074223 0.077157 0.079859 0.086058 0.090308 0.095369 0.107101 0.112159 0.114862 0.115535 0.126267 0.134042 0.136912 0.138680 0.143008 0.150885 0.153111 0.157088 0.163297 0.176468 0.179985 0.183506 0.197987 0.200056 0.203943 0.213143 0.221832 0.224679 0.227208 0.230129 0.236058 0.237128 0.240082 0.244704 0.249190 0.252343 0.263005 0.270959 0.277373 0.277623 0.279350 0.283946 0.288474 0.292489 0.296879 0.302439 0.319159 0.322627 0.331753 0.335643 0.342326 0.349202 0.357489 0.361966 0.368834 0.371132 0.382142 0.391484 0.413044 0.418351 0.429389 0.437199 0.446150 0.454801 0.471617 0.480732 0.485743 0.495441 0.523703 0.532372 0.554996 0.564556 0.567362 0.584593 0.594829 0.633524 0.642416 0.654401 0.657463 0.680269 0.687537 0.708364 0.723627 0.734964 0.745688 0.753734 0.760647 0.777747 0.787904 0.804238 0.808080 0.829659 0.846296 0.858719 0.859339 0.887073 0.909795 0.927026 0.931183 0.940187 0.958940 0.961304 0.974787 0.977418 0.988274 1.001055 1.002622 1.028388 1.030285 1.036983 1.060618 1.075204 1.092604 1.093790 1.119431 1.132943 1.155198 1.220900 1.239518 1.283555 1.304366 1.324328 1.348662 1.404574 1.427586 1.724476 22.135527 22.235727 22.281427 22.371992 22.398614 22.425791 22.454727 22.458747 22.477075 22.494331 22.509267 22.519165 22.536621 22.587062 22.617913 22.646241 22.715511 31.290542 31.339337 31.392345 41.498271 29.116389 22.044847 22.044298 22.048987 15.955457 15.953943 15.953386 15.957387 15.954342 15.955660 15.958767 15.956189 15.955940 15.957169 15.958371 15.958261 15.955279 15.954967 15.954943 15.954659 15.954456 1.829214 2.542120 2.077607 1.668154 1.656144 1.557474 1.636086 1.650192 1.660002 1.615330 1.644756 1.629366 1.555692 1.661883 1.625611 1.552963 1.538385 1.398173 1.609283 1.435386 1.352363 1.360496 1.486843 1.316722 1.164986 1.433872 1.244350 1.331004 1.439901 1.392036 1.316190 1.259784 1.513192 1.323373 1.408594 1.180052 1.147437 1.304112 1.354359 1.297112 1.264353 1.247261 1.328319 1.361667 1.073319 1.545524 1.469257 1.260547 1.353738 1.729575 1.862245 1.149174 1.660039 1.726409 1.744499 1.620428 1.647733 1.395414 1.367822 1.607438 1.289587 1.663311 1.317544 1.596474 1.818582 1.339941 1.655478 1.777602 1.416021 1.278486 1.467181 1.297937 1.391501 1.647974 1.311175 1.323191 1.462449 1.301064 1.395565 1.402538 1.272205 1.192022 1.328874 1.335353 1.458001 1.385791 1.453088 1.281336 1.459605 1.472472 1.557720 1.315109 1.348031 1.501009 1.476117 1.383546 1.516592 1.393664 1.505854 1.708114 1.471627 1.119712 1.353571 1.500378 1.668124 1.857178 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94615 0.90066 0.99744 1.21031 1.22116 0.18905 0.38719 0.41556 1.15924 0.83094 0.83546 0.71375 1.01333 0.98352 1.07733 0.10093 0.05905 0.35845 1.15929 0.83112 0.82742 0.73951 0.89186 1.14114 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AuxInfo=1/0/N:21,15,14,12,11,16,17,18,19,7,5,10,9,13,20,8,6,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:41ONNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s2s4;s3;s6;s8;s10;s11;s12s14;s13;s13;s16;s17;s1s18s19;s1;s5;s5;s7;s7;s9;s3;s4;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000035818 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 1 1 AuxInfo=1/0/N:21,15,14,12,11,16,17,18,19,7,5,10,9,13,20,8,6,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:41ONNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s2s4;s3;s6;s8;s10;s11;s12s14;s13;s13;s16;s17;s1s18s19;s1;s5;s5;s7;s7;s9;s3;s4;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23694.inp" -scrdir="/scratch/" chk=000035818-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 000035818 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 16 14 14 14 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000036 0.076122 0.027025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.201321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.6635814111 250 584 250 75 75 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 41 41 41 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 0 262.20139999999986 AuxInfo=1/0/N:21,15,14,12,11,16,17,18,19,7,5,10,9,13,20,8,6,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:41ONNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s2s4;s3;s6;s8;s10;s11;s12s14;s13;s13;s16;s17;s1s18s19;s1;s5;s5;s7;s7;s9;s3;s4;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.044320 0.000000 6.438466 3.785054 0.000000 12.124142 2.223158 5.857109 0.000000 8.570557 1.487953 2.444305 3.662012 0.000000 10.956010 1.420095 4.638694 2.264736 2.587216 0.000000 7.892716 2.538770 1.461503 4.505680 1.557891 3.343677 0.000000 12.234368 2.286240 5.864421 1.412083 3.730764 1.427093 4.486013 0.000000 10.850684 1.357903 4.719106 1.363978 2.533721 2.254544 3.478616 2.265073 0.000000 5.758386 4.978040 1.491254 6.858656 3.755779 5.865351 2.523239 6.982116 5.717543 0.000000 10.929871 2.581491 4.829261 3.613682 3.228032 1.410274 3.721548 2.476548 3.640477 6.103645 0.000000 13.412391 3.634372 7.039833 2.579506 5.015101 2.480863 5.663273 1.409468 3.651551 8.153258 2.912400 0.000000 4.238724 6.207522 2.480008 8.194401 4.839715 7.113243 3.834983 8.307989 6.991386 1.520297 7.242562 9.486469 0.000000 12.218062 3.779137 6.174001 4.166935 4.613411 2.396807 5.043082 2.786257 4.593113 7.389979 1.408413 2.478264 8.546937 0.000000 13.375191 4.182095 7.139605 3.771508 5.338916 2.790438 5.861713 2.393899 4.597460 8.302168 2.478088 1.408603 9.562524 1.427504 0.000000 3.678308 6.468390 3.023490 8.483274 5.019808 7.501830 4.416304 8.698370 7.193072 2.558146 7.710614 9.947644 1.422421 9.075592 10.085862 0.000000 3.757365 7.389713 3.627985 9.367607 6.065576 8.165953 4.912257 9.382042 8.226878 2.552178 8.144092 10.478862 1.413242 9.366695 10.442026 2.435708 0.000000 2.378979 7.793782 4.354625 9.834148 6.324756 8.802614 5.779559 10.030849 8.535157 3.852198 8.933057 11.267076 2.459775 10.283061 11.351112 1.403869 2.817682 0.000000 2.494952 8.591481 4.809797 10.623722 7.201099 9.391621 6.181983 10.645729 9.440690 3.860078 9.325209 11.754551 2.466678 10.555394 11.683605 2.828496 1.414298 2.456939 0.000000 1.396982 8.766892 5.100897 10.831592 7.309807 9.674410 6.545642 10.937155 9.575089 4.365472 9.679650 12.113777 2.845302 10.974089 12.100656 2.445489 2.443128 1.420860 1.417184 0.000000 1.468251 11.160406 7.448007 13.247061 9.704956 11.994813 8.885084 13.290057 12.008900 6.647318 11.878176 14.416937 5.154874 13.111817 14.304973 4.898176 4.310135 3.728258 2.897121 2.454532 0.000000 8.440018 2.106065 2.694187 4.277029 1.103869 2.786838 2.201367 4.085859 3.304821 4.164478 3.023334 5.230952 5.019205 4.408472 5.326219 5.086871 6.187424 6.273991 7.213884 7.248845 9.575527 0.000000 8.298979 2.119475 2.673437 3.982305 1.101873 3.442229 2.181641 4.379432 2.672424 3.808607 4.245705 5.741442 4.752059 5.607123 6.226006 4.683578 6.094827 5.962924 7.144428 7.085559 9.525042 1.780388 0.000000 8.220787 2.807261 2.095407 4.376179 2.183805 3.732135 1.106290 4.606332 3.347610 2.578034 4.365572 5.821321 4.042170 5.600640 6.215211 4.696427 5.108653 6.096354 6.433255 6.849592 9.195659 3.102578 2.494993 0.000000 8.454713 2.756037 2.178645 4.576393 2.199991 3.068238 1.115506 4.246897 3.824265 3.114087 3.125251 5.228791 4.417027 4.325261 5.226370 5.184685 5.272988 6.494336 6.578174 7.103900 9.331933 2.587084 3.102041 1.782822 0.000000 10.627757 2.172964 4.818389 2.180791 2.871149 3.304153 3.757108 3.312908 1.086484 5.659777 4.657533 4.667056 6.870022 5.669120 5.673007 6.955378 8.164415 8.276236 9.333577 9.380679 11.831955 3.748312 2.586325 3.434631 4.347289 0.000000 6.188838 4.215054 1.027008 6.385053 2.865701 4.862769 2.104781 6.201513 5.319802 2.101879 4.773309 7.279438 2.624136 6.077876 7.193214 3.111916 3.568621 4.265824 4.625038 4.909893 7.151179 2.714008 3.246230 2.974233 2.456989 5.543980 0.000000 12.945885 3.200900 6.744546 1.021112 4.590370 3.256114 5.402671 2.175288 2.118195 7.661716 4.560055 2.966954 9.012005 4.951116 4.316987 9.280478 10.198012 10.633408 11.460245 11.655519 14.084158 5.245759 4.780214 5.144694 5.509040 2.573578 7.330491 0.000000 6.235194 5.350496 2.174013 7.120715 4.304127 6.045357 2.839106 7.126317 6.115699 1.114393 6.165001 8.185391 2.159903 7.338884 8.249758 3.464436 2.616761 4.619510 4.029850 4.847564 6.920906 4.730610 4.566052 2.802409 3.062606 6.171157 2.602310 7.920315 0.000000 6.216380 4.940636 2.102704 6.608830 3.843580 5.986264 2.745424 6.947082 5.428054 1.109434 6.462993 8.188932 2.174754 7.758985 8.519859 2.906251 3.246286 4.218299 4.471336 4.859059 7.161640 4.481749 3.676397 2.382838 3.520254 5.189166 2.972187 7.310072 1.785789 0.000000 10.065491 2.940983 4.235952 4.461474 3.056899 2.198597 3.386480 3.478284 4.205220 5.547941 1.093313 4.005661 6.547381 2.184656 3.471489 7.010241 7.382832 8.162697 8.499894 8.849168 10.980263 2.595465 4.110563 4.239042 2.757865 5.113410 3.987232 5.453963 5.622029 6.065776 0.000000 14.390163 4.482458 7.991099 2.945429 5.926012 3.481503 6.584318 2.198116 4.219571 9.050499 4.005898 1.093526 10.419188 3.473028 2.186866 10.875170 11.428103 12.212238 12.722976 13.082368 15.408003 6.215055 6.559420 6.626342 6.193508 5.125907 8.292471 2.955218 9.074308 9.001889 5.099131 0.000000 12.417684 4.715310 6.649572 5.259540 5.354669 3.395162 5.661635 3.879824 5.632343 7.849218 2.164249 3.453991 8.912230 1.093953 2.178968 9.478165 9.616310 10.615176 10.752160 11.213025 13.236575 5.001927 6.386456 6.315091 4.844471 6.696507 6.402737 6.041551 7.729483 8.341277 2.508085 4.358019 0.000000 14.346077 5.274875 8.162048 4.710623 6.423070 3.883985 6.899916 3.392602 5.638357 9.303312 3.453986 2.164093 10.558248 2.179250 1.093932 11.116253 11.383804 12.367323 12.622658 13.077993 15.238617 6.371116 7.317762 7.247804 6.202068 6.702063 8.172537 5.123954 9.191536 9.547615 4.356236 2.510803 2.488123 0.000000 4.545155 5.808933 2.831092 7.772825 4.377416 6.942120 4.068024 8.084212 6.446208 2.758495 7.285113 9.383233 2.179715 8.682294 9.618873 1.095809 3.428901 2.166802 3.924301 3.437811 5.859508 4.474738 3.867122 4.343962 4.982116 6.137825 3.071884 8.538815 3.829298 2.877905 6.668249 10.279097 9.171388 10.676414 0.000000 4.654633 7.525897 3.906304 9.419159 6.319563 8.179537 4.989789 9.357910 8.372984 2.758867 8.093084 10.372958 2.176198 9.227971 10.284785 3.433942 1.097234 3.914891 2.168540 3.432359 4.962874 6.500388 6.493248 5.115906 5.156324 8.389151 3.867204 10.244016 2.353788 3.473029 7.361091 11.307845 9.435516 11.178568 4.340558 0.000000 2.553579 8.235124 5.068886 10.246855 6.772191 9.295374 6.446504 10.502712 8.921890 4.742873 9.472275 11.766429 3.460188 10.838534 11.889343 2.186492 3.911586 1.094169 3.436977 2.166781 4.019307 6.661960 6.288841 6.784459 7.232969 8.599242 4.977212 11.020363 5.601571 5.006015 8.716221 12.698057 11.191454 12.917891 2.520907 5.008721 0.000000 2.790447 9.502278 5.721406 11.521060 8.143970 10.228810 7.042456 11.486562 10.377078 4.724563 10.083421 12.543335 3.449105 11.255600 12.407956 3.922163 2.173074 3.456226 1.093792 2.193137 2.598323 8.144844 8.153869 7.279154 7.329653 10.306065 5.488259 12.363534 4.694243 5.351804 9.235314 13.516976 11.384703 13.309008 5.017960 2.483411 4.348094 0.000000 2.134001 11.367798 7.616909 13.384849 9.946490 12.228861 9.010397 13.478110 12.152944 6.630159 12.172273 14.615277 5.199440 13.406056 14.552905 5.119833 4.232704 4.089959 2.882364 2.773924 1.106779 9.931265 9.759989 9.199653 9.455307 11.938848 7.434627 14.188263 6.807568 7.049054 11.320255 15.578261 13.568459 15.491291 6.120019 4.754751 4.508497 2.398791 0.000000 2.049413 12.038636 8.381898 14.134569 10.567096 12.896403 9.832900 14.198039 12.875334 7.639229 12.782917 15.339366 6.128963 14.025538 15.229814 5.712971 5.373097 4.427709 3.967050 3.326097 1.099155 10.397165 10.334884 10.161490 10.314488 12.667883 8.068707 14.966772 7.971646 8.119701 11.872667 16.333724 14.142346 16.168049 6.594187 6.057790 4.476225 3.692398 1.804258 0.000000 2.135048 11.100734 7.380794 13.228824 9.661844 11.821679 8.798000 13.154720 12.042051 6.660400 11.579288 14.211262 5.221203 12.751439 13.995057 5.143252 4.246110 4.108552 2.890113 2.785508 1.106923 9.458223 9.603065 9.194474 9.124427 11.964568 6.961226 14.107175 6.824151 7.319264 10.635195 15.228951 12.790898 14.885377 6.144734 4.765099 4.527760 2.393131 1.811655 1.804061 0.000000 C17H20N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:21,15,14,12,11,16,17,18,19,7,5,10,9,13,20,8,6,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:41ONNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s2s4;s3;s6;s8;s10;s11;s12s14;s13;s13;s16;s17;s1s18s19;s1;s5;s5;s7;s7;s9;s3;s4;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0636033 0.0804692 0.0778518 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= 13861 NPrTT= 70626 LenC2= 10720 LenP2D= 33746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.64D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.579918640653 -897.630212978958 -0.050294338305 -897.694341915673 -0.064128936714 -896.261472910238 1.432869005435 -897.788403233484 -1.526930323246 -896.648992333546 1.139410899938 -897.822313935022 -1.173321601476 -897.865730830680 -0.043416895658 -897.868394123137 -0.002663292457 -897.868709988427 -0.000315865290 -897.868816173216 -0.000106184789 -897.868821729714 -0.000005556498 -897.868823715957 -0.000001986243 -897.868895874660 -0.000072158703 -897.868895863233 0.000000011427 -897.868896160904 -0.000000297671 -897.868896222416 -0.000000061512 -897.868896242293 -0.000000019877 -897.868896243080 -0.000000000787 -897.868896243091 -0.000000000012 -897.868896243140 -0.000000000049 -897.868896243 21 8.934113650756e+02 -5.009753409951e+03 1.748809567222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129709. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 8.12D+02 1.45D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.91D+02 4.02D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 5.83D-01 1.03D-01. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.94D-04 1.58D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.59D-08 1.36D-05. 6 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.14D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 9.95D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.640 -3.140 187.314 19.584 5.669 131.953 529.788 -15.448 388.290 58.705 17.331 243.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3115.400S Fri May 5 11:18:24 2017 -18.85241 -14.24404 -14.24039 -14.09023 -10.16318 -10.11525 -10.11086 -10.08666 -10.06350 -10.06344 -10.05446 -10.05317 -10.05274 -10.02895 -10.01584 -10.00540 -9.98002 -9.97651 -9.97321 -9.97121 -9.96761 -1.13912 -1.02876 -1.02442 -0.93564 -0.93281 -0.85363 -0.84547 -0.83904 -0.83258 -0.77430 -0.74790 -0.74371 -0.73839 -0.72770 -0.70735 -0.68579 -0.66481 -0.66206 -0.62717 -0.61998 -0.61289 -0.60083 -0.59427 -0.58347 -0.56008 -0.55202 -0.54637 -0.54191 -0.53844 -0.52364 -0.50689 -0.50230 -0.48375 -0.47638 -0.47115 -0.46921 -0.46624 -0.46311 -0.46097 -0.45012 -0.44456 -0.44200 -0.43402 -0.42167 -0.39767 -0.38937 -0.37574 -0.37469 -0.36722 -0.33926 -0.33843 -0.29476 -0.27859 -0.25563 -0.22960 -0.17462 -0.17301 -0.10753 -0.10512 -0.09794 -0.06828 -0.06310 -0.05400 -0.04566 -0.04216 -0.02243 -0.01792 -0.01385 -0.00844 -0.00023 0.01095 0.01464 0.01860 0.02228 0.02842 0.03239 0.03419 0.04201 0.04991 0.05586 0.06054 0.07106 0.07423 0.07715 0.07986 0.08606 0.09031 0.09537 0.10710 0.11216 0.11486 0.11554 0.12629 0.13405 0.13691 0.13868 0.14301 0.15089 0.15311 0.15711 0.16332 0.17645 0.17999 0.18351 0.19798 0.20008 0.20395 0.21314 0.22183 0.22467 0.22719 0.23012 0.23606 0.23712 0.24008 0.24470 0.24917 0.25233 0.26300 0.27096 0.27739 0.27762 0.27936 0.28395 0.28849 0.29248 0.29686 0.30244 0.31912 0.32264 0.33174 0.33565 0.34233 0.34918 0.35747 0.36194 0.36882 0.37111 0.38214 0.39148 0.41304 0.41836 0.42935 0.43719 0.44614 0.45479 0.47162 0.48074 0.48576 0.49544 0.52368 0.53234 0.55499 0.56456 0.56736 0.58459 0.59487 0.63353 0.64242 0.65440 0.65746 0.68026 0.68753 0.70836 0.72362 0.73496 0.74568 0.75373 0.76066 0.77776 0.78790 0.80423 0.80807 0.82966 0.84629 0.85871 0.85933 0.88707 0.90979 0.92699 0.93118 0.94019 0.95894 0.96131 0.97481 0.97742 0.98827 1.00104 1.00262 1.02838 1.03029 1.03698 1.06062 1.07520 1.09260 1.09378 1.11943 1.13296 1.15520 1.22090 1.23952 1.28354 1.30438 1.32433 1.34867 1.40456 1.42759 1.72447 22.13553 22.23572 22.28144 22.37199 22.39862 22.42579 22.45472 22.45875 22.47707 22.49433 22.50926 22.51917 22.53662 22.58706 22.61791 22.64624 22.71551 31.29055 31.33934 31.39236 41.49827 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 O N N N C 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 -0.259161 -0.132049 -0.307269 -0.379791 -0.395660 0.288834 -0.368978 0.247309 -0.063530 -0.513916 -0.298726 -0.299321 0.435590 -0.201646 -0.183309 -0.339783 -0.448070 -0.345600 -0.343928 0.323053 -0.536647 0.257078 0.255162 0.227077 0.226856 0.311955 0.279522 0.373512 0.212759 0.227425 0.266989 0.269567 0.262120 0.265058 0.244334 0.232234 0.257082 0.249001 0.226343 0.254899 0.223626 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C C C C C C C C -0.259161 -0.132049 -0.027748 -0.006279 0.116580 0.288834 0.084956 0.247309 0.248425 -0.073732 -0.031737 -0.029754 0.435590 0.060474 0.081748 -0.095449 -0.215836 -0.088519 -0.094927 0.323053 0.168221 1.00000 6.12936436e+00 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