Gaussian 09 GINC-KIMIK2026 CBGUSER 000135322 EM64L-G09RevD.01 10-Jul-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 274.21209999999985 0 1 AuxInfo=1/0/N:22,21,16,15,19,13,17,20,12,10,9,14,7,11,18,6,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s5;s6;s3s4;s2;s7s9;s8;s6;s7;s11;s12;s13s15;s11;s1s14;s17;s18s19;s1;s21;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10009.inp" -scrdir="/scratch/" chk=000135322.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135322 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 16 14 14 14 12 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 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 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 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 18 21 4 5 9 5 8 8 6 7 12 10 13 11 10 23 24 14 17 15 25 16 26 18 27 16 28 29 19 30 20 20 31 32 22 33 34 35 36 37 1.3612 1.4267 1.3555 1.3934 1.3951 1.3138 1.3609 1.3328 1.4614 1.4165 1.3966 1.479 1.3977 1.4357 1.3442 1.0838 1.0841 1.3951 1.395 1.3953 1.0868 1.3962 1.087 1.395 1.0877 1.3962 1.0864 1.0863 1.3948 1.0871 1.395 1.3948 1.0862 1.0859 1.5138 1.0973 1.0956 1.0937 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 5 5 2 2 2 3 5 5 7 6 6 10 3 3 4 2 2 10 7 7 9 8 8 14 6 6 15 7 7 16 11 11 18 12 12 16 13 13 15 11 11 19 1 1 14 17 17 20 18 18 19 1 1 1 22 22 33 21 21 21 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 22 22 22 22 22 22 21 5 9 9 8 8 3 6 6 7 12 12 10 13 13 4 11 11 10 23 23 9 24 24 14 17 17 15 25 25 16 26 26 18 27 27 16 28 28 15 29 29 19 30 30 14 20 20 20 31 31 19 32 32 22 33 34 33 34 34 35 36 37 36 37 37 117.0688 108.8929 129.3213 121.7858 102.5992 102.166 110.1938 119.5516 130.2546 117.7724 122.097 120.1306 119.6303 119.5337 120.8361 116.1482 121.4118 122.4401 121.3562 116.7043 121.9395 119.9038 118.9694 121.1269 120.0134 120.0061 119.9806 119.7105 121.0498 119.2397 119.9291 120.8993 119.1715 120.0046 121.4304 118.565 120.3314 119.8455 119.8231 120.3646 119.825 119.8104 120.0148 122.0801 117.905 120.0242 119.9801 119.9956 120.0018 119.9946 120.0026 120.0026 122.3424 117.6325 109.009 111.851 109.1844 107.424 109.7706 109.5717 110.9853 110.606 110.6301 108.7936 108.8353 106.8741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 5 9 4 4 9 9 4 4 5 5 8 8 5 5 2 2 2 2 3 3 5 5 12 12 5 5 7 7 6 6 13 13 6 6 10 10 3 3 4 4 2 2 23 23 8 8 17 17 8 8 14 14 6 6 25 25 7 7 26 26 11 11 27 27 12 12 28 28 11 11 30 30 1 1 14 14 17 17 31 31 1 1 1 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 18 18 21 21 21 4 4 5 5 5 5 9 9 9 9 5 5 8 8 8 8 6 6 6 6 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 10 10 10 10 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 14 20 22 33 34 8 8 3 6 3 6 10 23 10 23 2 6 4 11 3 11 7 12 7 12 10 13 10 13 15 25 15 25 9 24 9 24 16 26 16 26 14 17 14 17 7 24 7 24 18 27 18 27 19 30 19 30 16 28 16 28 15 29 15 29 1 20 1 20 13 29 13 29 20 31 20 31 19 32 19 32 18 32 18 32 35 36 37 35 36 37 35 36 37 149.9639 -29.9928 -150.605 -31.9605 89.4832 0.0011 -179.9949 0.0048 179.9916 -179.9989 -0.0121 179.9951 0.0029 -0.0005 -179.9927 -0.0082 -179.9931 0.0097 -179.9665 -0.0068 179.9692 0.0072 -179.9948 179.991 -0.0111 0.0088 179.9994 -179.9892 0.0014 179.9875 0.008 -0.0145 -179.9941 -0.0213 179.9934 179.9883 0.0029 0.0062 -179.9947 179.9966 -0.0042 0.007 179.9817 -179.9677 0.007 0.0171 -179.9979 -179.9912 -0.0061 179.9716 -0.0044 -0.0031 -179.9792 -179.972 0.1204 0.0027 -179.9049 0.0202 -179.9894 -179.9999 -0.0094 -0.0006 179.9977 -179.9997 -0.0015 -179.9663 -0.0096 0.0105 179.9671 -0.0128 179.989 179.9968 -0.0014 0.0103 -179.6134 179.9217 0.298 179.9794 -1.789 0.0227 178.2543 -0.023 -178.3367 179.6006 1.287 -179.3954 -58.5415 59.6819 59.2245 -179.9216 -61.6982 -59.8468 61.0072 179.2305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10828 LenP2D= 34420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.36D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00502 0.01474 0.01579 0.01587 0.01738 0.01807 0.01884 0.01918 0.01931 0.01945 0.01992 0.02129 0.02133 0.02140 0.02141 0.02143 0.02146 0.02152 0.02154 0.02155 0.02156 0.02157 0.02158 0.02162 0.02184 0.02214 0.02291 0.02420 0.03841 0.05349 0.05641 0.05754 0.05795 0.11012 0.13498 0.14658 0.15273 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16014 0.16034 0.16074 0.16093 0.21340 0.22006 0.22025 0.22242 0.22660 0.22777 0.23463 0.23545 0.24203 0.24585 0.24845 0.24988 0.25044 0.25134 0.28572 0.30448 0.31338 0.33626 0.34023 0.34184 0.34256 0.34370 0.34411 0.35098 0.35151 0.35170 0.35191 0.35234 0.35247 0.35270 0.35393 0.35517 0.35633 0.35861 0.37637 0.38182 0.41206 0.41468 0.42172 0.42479 0.42720 0.44503 0.45258 0.45847 0.46226 0.46275 0.46328 0.46464 0.46591 0.48286 0.49067 0.53120 0.53772 0.54296 0.57247 0.64158 RFO step: Lambda=-2.01342451D-07. 1 2 3 0.00104430 0.00000220 0.00000000 0.00000132 0.00000029 0.00000029 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 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 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 2.65358 2.78815 2.63604 2.66654 2.62519 2.56533 2.63776 2.60683 2.72290 2.72752 2.68851 2.74263 2.69701 2.77840 2.60597 2.05988 2.06638 2.67021 2.69037 2.65039 2.06812 2.65045 2.07172 2.67299 2.06613 2.69441 2.06942 2.06995 2.65739 2.06673 2.67997 2.67611 2.07069 2.06687 2.88457 2.09745 2.09748 2.08873 2.08495 2.08491 2.05619 1.92871 2.18997 2.16450 1.81690 1.77656 1.89931 2.07482 2.30906 2.05426 2.12845 2.10048 2.08940 2.06772 2.12606 2.00330 2.14948 2.13041 2.06458 2.03084 2.18776 2.11881 2.08707 2.07731 2.08220 2.10571 2.09528 2.09244 2.07016 2.12058 2.10514 2.07852 2.09953 2.09425 2.09583 2.09310 2.09914 2.09433 2.08972 2.10146 2.09360 2.08812 2.08318 2.08506 2.11494 2.01082 2.17150 2.10087 2.11525 2.08942 2.07852 2.07754 2.11740 2.08824 1.86327 1.91107 1.91149 1.94168 1.94185 1.89421 1.92237 1.93036 1.93086 1.89471 1.89473 1.88985 -3.13912 0.00299 3.14107 -1.03829 1.03682 -0.00006 3.14129 -0.00035 -3.14147 3.14149 0.00037 -3.14136 0.00019 -0.00005 3.14150 0.00058 -3.14157 -0.00067 -3.14157 0.00045 3.14136 -0.00030 3.14103 -3.14129 0.00004 -0.00005 3.14152 -3.14139 0.00017 -3.14145 0.00013 -0.00012 3.14146 0.00037 -3.14136 -3.14119 0.00026 -0.00015 3.14143 3.14141 -0.00019 -0.00178 3.13975 3.14055 -0.00110 -0.00032 3.14141 3.14132 -0.00014 3.14151 -0.00010 -0.00001 3.14156 -3.14156 -0.00008 -0.00003 3.14145 0.00004 -3.14148 -3.14154 0.00013 0.00008 3.14158 -3.14151 -0.00001 -3.14097 0.00013 0.00064 -3.14144 -0.00002 -3.14152 3.14150 -0.00001 -0.00004 -3.14156 -3.14151 0.00015 3.14085 -0.00090 -0.00020 3.14124 0.00015 -3.14129 -3.14151 0.00023 -3.13743 -1.04296 1.05095 1.06164 -3.12707 -1.03317 -1.05272 1.04175 3.13566 0.00012 0.00004 0.00002 0.00002 -0.00003 0.00004 0.00003 0.00000 -0.00004 0.00004 0.00003 -0.00008 0.00003 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00006 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00010 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -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 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00007 0.00005 0.00007 -0.00004 0.00008 0.00011 0.00009 -0.00008 0.00009 0.00007 -0.00018 0.00006 -0.00004 0.00010 -0.00003 0.00003 0.00002 0.00001 -0.00006 0.00000 -0.00007 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00005 -0.00001 0.00006 0.00002 0.00000 -0.00002 -0.00010 0.00013 -0.00020 0.00007 -0.00007 -0.00015 -0.00004 -0.00004 0.00008 -0.00001 0.00002 -0.00002 0.00002 -0.00006 0.00004 0.00012 -0.00002 -0.00010 -0.00010 -0.00005 0.00014 0.00005 0.00005 -0.00010 -0.00004 -0.00004 0.00007 0.00003 -0.00011 0.00008 0.00005 -0.00008 0.00003 -0.00009 -0.00003 0.00012 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00004 0.00001 -0.00004 0.00005 0.00010 0.00002 0.00007 0.00001 -0.00001 0.00004 0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00005 0.00001 0.00005 0.00001 -0.00028 -0.00007 -0.00033 -0.00012 -0.00002 0.00002 -0.00003 0.00001 -0.00007 -0.00007 -0.00004 -0.00004 0.00028 0.00028 0.00005 0.00004 0.00002 0.00003 0.00002 0.00003 -0.00179 -0.00177 -0.00171 -0.00223 -0.00221 -0.00214 -0.00175 -0.00173 -0.00167 2.65376 2.78803 2.63600 2.66671 2.62512 2.56543 2.63799 2.60686 2.72277 2.72770 2.68860 2.74232 2.69710 2.77829 2.60612 2.05984 2.06640 2.67029 2.69039 2.65028 2.06814 2.65032 2.07174 2.67290 2.06611 2.69443 2.06941 2.06994 2.65734 2.06672 2.68005 2.67599 2.07071 2.06684 2.88464 2.09749 2.09752 2.08876 2.08490 2.08489 2.05667 1.92881 2.18972 2.16465 1.81684 1.77651 1.89926 2.07466 2.30926 2.05428 2.12848 2.10043 2.08948 2.06758 2.12612 2.00336 2.14936 2.13046 2.06449 2.03071 2.18798 2.11880 2.08726 2.07713 2.08217 2.10565 2.09536 2.09254 2.06995 2.12070 2.10526 2.07834 2.09958 2.09412 2.09573 2.09334 2.09910 2.09433 2.08976 2.10146 2.09357 2.08816 2.08316 2.08485 2.11517 2.01083 2.17143 2.10093 2.11523 2.08940 2.07856 2.07757 2.11710 2.08852 1.86348 1.91132 1.91152 1.94167 1.94162 1.89396 1.92241 1.93035 1.93063 1.89471 1.89475 1.89002 -3.14093 0.00095 -3.14028 -1.03620 1.03878 -0.00008 3.14151 0.00028 -3.14135 -3.14130 0.00026 3.14155 -0.00001 -0.00005 3.14157 -0.00035 3.14129 0.00033 -3.14125 -0.00015 3.14142 -0.00017 3.14124 3.14138 -0.00040 -0.00009 3.14153 -3.14151 0.00011 -3.14144 0.00009 -0.00003 3.14150 0.00030 -3.14138 -3.14132 0.00018 -0.00016 3.14143 3.14146 -0.00014 -0.00207 3.13949 3.13954 -0.00208 -0.00023 3.14145 3.14133 -0.00018 3.14157 0.00001 0.00001 -3.14155 -3.14155 -0.00009 0.00001 3.14146 -0.00001 -3.14152 -3.14154 0.00014 0.00012 3.14159 -3.14146 0.00000 -3.14125 0.00006 0.00031 -3.14156 -0.00004 -3.14150 3.14147 0.00000 -0.00010 3.14156 -3.14155 0.00011 3.14114 -0.00062 -0.00015 3.14128 0.00017 -3.14126 -3.14149 0.00026 -3.13923 -1.04473 1.04924 1.05941 -3.12928 -1.03531 -1.05447 1.04003 3.13399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000021 0.007348 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.708596e-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 1 1 2 2 2 3 3 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 18 21 4 5 9 5 8 8 6 7 12 10 13 11 10 23 24 14 17 15 25 16 26 18 27 16 28 29 19 30 20 20 31 32 22 33 34 35 36 37 1.4042 1.4754 1.3949 1.4111 1.3892 1.3575 1.3958 1.3795 1.4409 1.4433 1.4227 1.4513 1.4272 1.4703 1.379 1.09 1.0935 1.413 1.4237 1.4025 1.0944 1.4026 1.0963 1.4145 1.0933 1.4258 1.0951 1.0954 1.4062 1.0937 1.4182 1.4161 1.0958 1.0937 1.5264 1.1099 1.1099 1.1053 1.1033 1.1033 -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 = -0.0001|-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 = -0.0001|-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 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 18 4 4 5 5 2 2 2 3 5 5 7 6 6 10 3 3 4 2 2 10 7 7 9 8 8 14 6 6 15 7 7 16 11 11 18 12 12 16 13 13 15 11 11 19 1 1 14 17 17 20 18 18 19 1 1 1 22 22 33 21 21 21 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 22 22 22 22 22 22 21 5 9 9 8 8 3 6 6 7 12 12 10 13 13 4 11 11 10 23 23 9 24 24 14 17 17 15 25 25 16 26 26 18 27 27 16 28 28 15 29 29 19 30 30 14 20 20 20 31 31 19 32 32 22 33 34 33 34 34 35 36 37 36 37 37 117.8112 110.5071 125.476 124.0169 104.1007 101.7892 108.8226 118.8782 132.2992 117.7002 121.9513 120.3485 119.714 118.4714 121.8145 114.7804 123.1559 122.0637 118.292 116.3587 125.3493 121.3987 119.58 119.0213 119.3011 120.6485 120.0504 119.8881 118.6116 121.5003 120.6155 119.0902 120.2943 119.9919 120.082 119.9261 120.2718 119.9963 119.7319 120.4046 119.9547 119.6407 119.3577 119.4649 121.1774 115.2117 124.4175 120.3707 121.1947 119.7148 119.0904 119.0345 121.3179 119.6476 106.7576 109.4965 109.5201 111.2498 111.2597 108.5301 110.1435 110.6018 110.63 108.5591 108.5598 108.2802 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 18 18 18 5 9 4 4 9 9 4 4 5 5 8 8 5 5 2 2 2 2 3 3 5 5 12 12 5 5 7 7 6 6 13 13 6 6 10 10 3 3 4 4 2 2 23 23 8 8 17 17 8 8 14 14 6 6 25 25 7 7 26 26 11 11 27 27 12 12 28 28 11 11 30 30 1 1 14 14 17 17 31 31 1 1 1 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 18 18 21 21 21 4 4 5 5 5 5 9 9 9 9 5 5 8 8 8 8 6 6 6 6 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 10 10 10 10 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 14 20 22 33 34 8 8 3 6 3 6 10 23 10 23 2 6 4 11 3 11 7 12 7 12 10 13 10 13 15 25 15 25 9 24 9 24 16 26 16 26 14 17 14 17 7 24 7 24 18 27 18 27 19 30 19 30 16 28 16 28 15 29 15 29 1 20 1 20 13 29 13 29 20 31 20 31 19 32 19 32 18 32 18 32 35 36 37 35 36 37 35 36 -179.8585 0.1711 -180.0299 -59.4899 59.4051 -0.0032 179.9825 -0.0199 -179.993 -180.0058 0.0211 180.0134 0.0108 -0.0028 179.9947 0.0332 180.0014 -0.0381 -179.9988 0.0256 179.9868 -0.0173 179.968 180.0171 0.0024 -0.0027 179.9956 -179.9882 0.01 -179.9917 0.0074 -0.0068 179.9923 0.0213 -179.9867 -179.9769 0.0151 -0.0088 179.9908 179.9894 -0.011 -0.1017 179.8946 179.9404 -0.0633 -0.0186 179.9894 179.9842 -0.0078 179.9955 -0.0055 -0.0008 -180.0018 -179.9981 -0.0047 -0.0018 179.9916 0.0021 -179.9934 -179.9969 0.0076 0.0044 179.9993 -179.9953 -0.0003 -179.9642 0.0075 0.0368 -179.9915 -0.0009 -179.9958 179.9946 -0.0004 -0.0022 180.002 -179.9955 0.0087 179.9576 -0.0513 -0.0114 179.9797 0.0088 -179.9825 -179.9954 0.0134 -179.7617 -59.7571 60.2148 60.8273 -179.1681 -59.1963 -60.3165 59.6882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 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0.69977 0.97468 1.00613 1.10641 0.08196 0.12039 0.39313 1.15969 0.83023 0.88431 0.74722 0.95005 1.11146 0.89989 -0.05119 0.24373 0.28653 1.15989 0.83004 0.89664 0.83077 0.80120 1.13151 0.94734 -0.06164 0.22460 0.28681 1.17427 0.81377 0.77182 0.30442 0.94116 0.82028 0.84404 -0.06461 0.08498 0.19634 1.17426 0.81374 0.75153 0.47402 0.90289 0.93795 0.80303 -0.16615 -0.08982 0.20817 1.17432 0.81384 0.75379 0.42217 0.93418 0.90849 0.77912 -0.25077 -0.12989 0.20889 1.17428 0.81375 0.78120 0.33838 0.95730 0.83910 0.82531 -0.10167 0.20887 0.22803 1.17430 0.81419 0.76011 0.43828 0.85768 0.95501 0.81549 0.06103 0.14006 0.21138 1.17431 0.81402 0.74820 0.54451 0.94686 0.90787 0.78878 0.12838 0.05015 0.24951 1.17426 0.81377 0.75829 0.41294 0.91398 0.94354 0.79494 -0.08378 -0.30455 0.20780 1.17433 0.81396 0.75351 0.55511 0.95758 0.92587 0.75096 0.14589 0.09069 0.22040 1.17433 0.81399 0.75155 0.55199 0.93710 0.93411 0.76501 0.13618 0.12117 0.24262 1.17427 0.81393 0.74588 0.58155 0.91900 0.95561 0.78150 0.13210 0.23697 0.22543 1.17437 0.81410 0.75503 0.52059 0.92153 0.94978 0.75456 -0.05128 0.16375 0.23959 1.17438 0.81410 0.75637 0.51744 0.94335 0.92848 0.75201 0.10150 0.01590 0.23485 1.17430 0.81401 0.74877 0.54524 0.93175 0.94175 0.77316 0.08466 0.15358 0.23448 1.17436 0.81392 0.77438 0.26440 0.93447 0.82354 0.81604 -0.14200 -0.02374 0.19643 1.17437 0.81405 0.75205 0.52915 0.93363 0.93673 0.75548 -0.01624 0.10926 0.24320 1.17428 0.81405 0.74845 0.52486 0.94296 0.91810 0.79766 0.17167 0.03486 0.27594 1.17433 0.81422 0.74779 0.58506 0.75212 0.94267 0.92523 0.06200 0.09818 0.15541 1.17419 0.81430 0.72729 0.67505 0.92841 0.87499 0.93139 0.20612 0.13037 0.22855 0.51402 0.21087 0.51543 0.24063 0.51497 0.21066 0.51935 0.24041 0.51074 0.19593 0.51944 0.24086 0.51993 0.24289 0.51719 0.21733 0.52127 0.25026 0.52063 0.22849 0.51891 0.27065 0.52211 0.26873 0.51245 0.27971 0.51257 0.25625 0.51217 0.25755 1.7358 -0.1610 -0.9651 1.9925 -84.1976 -117.1958 -133.2484 -1.6451 3.1907 -0.3942 27.3497 -5.6486 -21.7011 -1.6451 3.1907 -0.3942 7.1003 -9.0326 3.7924 40.5821 2.9860 -21.8720 3.1099 -3.5974 -0.9675 12.1889 -8894.5590 -2052.8808 -192.1996 -11.5043 38.3133 141.2493 24.4514 -19.2126 3.2782 -1907.6576 -1959.1116 -430.4008 -16.4425 5.7675 -6.2412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:22,21,16,15,19,13,17,20,12,10,9,14,7,11,18,6,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s5;s6;s3s4;s2;s7s9;s8;s6;s7;s11;s12;s13s15;s11;s1s14;s17;s18s19;s1;s21;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.982669 0.000000 5.106340 2.251676 0.000000 6.130602 1.394931 2.337838 0.000000 6.461705 1.411075 1.357516 2.305664 0.000000 7.552167 2.455850 2.559664 3.651469 1.440898 0.000000 8.879460 2.793625 3.789562 4.180583 2.468379 1.443340 0.000000 4.866413 2.152926 1.395845 1.379477 2.171296 3.601206 4.554398 0.000000 8.363568 1.389192 3.582322 2.474869 2.472704 2.886228 2.468505 3.510564 0.000000 9.206211 2.376453 4.161583 3.695906 2.832560 2.503246 1.451336 4.490465 1.379021 0.000000 3.689728 3.577410 2.520894 2.493596 3.590841 4.986652 6.014433 1.470266 4.885022 5.941540 0.000000 7.558422 3.772830 3.114029 4.808748 2.503985 1.422701 2.486432 4.422532 4.308815 3.807195 5.630101 0.000000 10.010592 4.220820 5.012022 5.606689 3.769128 2.466606 1.427197 5.915056 3.774980 2.515387 7.357210 2.842673 0.000000 2.380068 4.619562 2.925902 3.760588 4.238753 5.475963 6.702670 2.488325 5.993405 6.890911 1.413017 5.781920 7.936079 0.000000 8.856075 4.900476 4.511596 6.065776 3.776876 2.445357 2.851003 5.796376 5.142678 4.302118 7.030322 1.402524 2.454450 7.165612 0.000000 10.001397 5.079454 5.299225 6.399248 4.270529 2.830226 2.458233 6.428528 4.926721 3.795189 7.788701 2.452790 1.402557 8.133685 1.425818 0.000000 4.234167 4.270998 3.806121 2.928859 4.669324 6.107594 6.956574 2.514489 5.390600 6.620486 1.423685 6.908863 8.355526 2.457286 8.295647 8.937522 0.000000 1.404213 5.940939 4.340344 4.940795 5.647079 6.889279 8.113423 3.788111 7.290422 8.255531 2.448591 7.147741 9.350359 1.414487 8.516585 9.526104 2.833024 0.000000 3.761470 5.665480 4.963223 4.334269 5.965361 7.389008 8.313691 3.794363 6.796549 8.022823 2.442825 8.072658 9.697598 2.820690 9.473124 10.208218 1.406231 2.442560 0.000000 2.496844 6.389430 5.196582 5.181908 6.391898 7.743247 8.839580 4.308039 7.645992 8.763587 2.837844 8.194932 10.159098 2.457730 9.589543 10.489362 2.458824 1.418179 1.416134 0.000000 1.475426 8.351232 6.556133 7.402481 7.906766 9.022574 10.338825 6.207983 9.718537 10.618485 4.913227 9.027873 11.483122 3.734232 10.314628 11.473379 5.150075 2.466160 4.312392 2.897323 0.000000 2.409485 9.344390 7.358260 8.536747 8.712415 9.677000 11.061544 7.254437 10.731363 11.508542 6.097726 9.464746 12.093157 4.778791 10.653586 11.912562 6.533464 3.730692 5.802240 4.395125 1.526447 0.000000 8.807032 2.112506 4.357488 2.687447 3.419928 3.972664 3.489639 3.965699 1.090040 2.197556 5.179393 5.395304 4.706702 6.429427 6.222639 5.934685 5.399919 7.627607 6.777999 7.787746 10.089922 11.207941 0.000000 10.277867 3.368115 5.252036 4.599822 3.926038 3.490742 2.206557 5.514524 2.135533 1.093481 6.944656 4.688235 2.755961 7.947328 4.946126 4.152259 7.523377 9.296694 8.929590 9.743827 11.679913 12.591887 2.541046 0.000000 6.682429 4.122549 2.817677 4.900360 2.721920 2.170945 3.468286 4.211279 4.936112 4.672435 5.209849 1.094403 3.936904 5.115111 2.183757 3.455145 6.576160 6.416889 7.617919 7.568984 8.135905 8.479007 5.989997 5.631069 0.000000 11.007197 4.850331 5.949388 6.242819 4.646811 3.460050 2.181787 6.728237 4.112856 2.739175 8.192215 3.938978 1.096305 8.871823 3.450182 2.172634 9.092231 10.284811 10.465147 11.020358 12.474667 13.131167 4.878793 2.524627 5.033201 0.000000 2.578380 4.632997 2.572620 4.078383 3.928046 4.973983 6.312476 2.701579 6.019773 6.726220 2.177333 5.041896 7.432510 1.093350 6.384215 7.463686 3.448998 2.176984 3.914040 3.446732 4.050787 4.785767 6.622147 7.812715 4.254430 8.430376 0.000000 9.100925 5.884421 5.203737 6.973723 4.668061 3.439573 3.946032 6.555667 6.214373 5.397195 7.680884 2.168411 3.441498 7.636276 1.095088 2.186528 9.008926 8.924467 10.109261 10.090819 10.525934 10.709972 7.298810 6.023866 2.521881 4.348578 6.752419 0.000000 10.994016 6.146633 6.379110 7.480921 5.365897 3.925552 3.450124 7.522983 5.899063 4.680681 8.876801 3.439940 2.168227 9.187129 2.185770 1.095369 10.032649 10.570318 11.299987 11.560896 12.460488 12.835102 6.864409 4.855458 4.357197 2.502514 8.480895 2.510644 0.000000 5.327151 3.980223 4.122629 2.586203 4.698201 6.124128 6.765339 2.729116 4.891326 6.210438 2.180542 7.109065 8.190304 3.443357 8.452653 8.929126 1.093665 3.926625 2.183104 3.454248 6.224121 7.622679 4.705434 7.014353 6.939889 8.820420 4.346442 9.262416 10.019595 0.000000 4.659192 6.373509 5.932832 4.992465 6.838602 8.276679 9.103695 4.680303 7.385442 8.677165 3.437391 9.046233 10.510986 3.916440 10.440375 11.106412 2.169278 3.432731 1.095761 2.171408 4.965113 6.489124 7.217747 9.516299 8.645078 11.219253 5.009787 11.116901 12.201434 2.515611 0.000000 2.789388 7.476737 6.269380 6.249953 7.480607 8.822351 9.931486 5.401711 8.720217 9.852126 3.931476 9.231807 11.245878 3.455857 10.619721 11.552040 3.442298 2.195450 2.175788 1.093740 2.592231 4.108432 8.825648 10.825633 8.563440 12.112611 4.360016 11.081386 12.617963 4.349508 2.489925 0.000000 2.121771 8.589442 6.919488 7.568840 8.245884 9.413021 10.688367 6.452278 9.930402 10.887954 5.103892 9.498022 11.870383 4.068923 10.805050 11.923189 5.157382 2.751885 4.192040 2.838390 1.109923 2.188623 10.234703 11.930396 8.645505 12.837137 4.519888 11.059758 12.925991 6.187493 4.713355 2.344596 0.000000 2.122083 8.587398 6.917781 7.567026 8.243841 9.410881 10.686053 6.450576 9.928181 10.885569 5.102729 9.496082 11.868035 4.067543 10.803063 11.920992 5.157139 2.751660 4.192895 2.839730 1.109940 2.188760 10.232530 11.927895 8.643804 12.834672 4.517839 11.057918 12.923775 6.187284 4.714869 2.347622 1.801923 0.000000 3.383083 10.363159 8.422603 9.497620 9.779241 10.768962 12.146086 8.249078 11.745711 12.560626 7.026706 10.569897 13.191382 5.761437 11.757243 13.017852 7.321192 4.600608 6.440872 5.026962 2.171127 1.105307 12.180576 13.639471 9.583663 14.225581 5.851634 11.802525 13.939340 8.393995 6.994975 4.520212 2.536448 2.533316 0.000000 2.658696 9.306639 7.256556 8.587537 8.590126 9.475480 10.876250 7.276112 10.690135 11.397711 6.222902 9.178142 11.851661 4.870826 10.319103 11.604945 6.786629 3.996240 6.179007 4.815983 2.175438 1.103309 11.222130 12.484296 8.170015 12.902458 4.731427 10.322053 12.497738 7.872125 6.930558 4.655447 3.105053 2.535214 1.793121 0.000000 2.662902 9.314339 7.264687 8.594196 8.598636 9.484666 10.885403 7.283069 10.697964 11.406296 6.228433 9.187739 11.861218 4.877124 10.328948 11.614786 6.789933 3.999989 6.180134 4.816648 2.175777 1.103285 11.229359 12.492925 8.179584 12.912000 4.739867 10.331995 12.507725 7.875325 6.930230 4.653641 2.532355 3.105416 1.793110 1.788339 0.000000 0.6285131 0.1198399 0.1007794 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10713 LenP2D= 33940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.22D-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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -932.798233442316 -932.802725499401 -0.004492057085 -933.046961548670 -0.244236049268 -933.063874850306 -0.016913301636 -933.137575739411 -0.073700889106 -933.142368478129 -0.004792738718 -933.143076958503 -0.000708480374 -933.143126548130 -0.000049589627 -933.143135345207 -0.000008797077 -933.143065278890 0.000070066317 -933.143065577791 -0.000000298901 -933.143065665409 -0.000000087618 -933.143065872851 -0.000000207442 -933.143065883613 -0.000000010763 -933.143065884169 -0.000000000556 -933.143065884312 -0.000000000143 -933.143065884317 -0.000000000005 -933.143065884 17 9.300590641561e+02 -5.354887248182e+03 1.900239072380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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. 6.82908223e-01 -6.33369681e-02 -3.79687108e-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 8 7 7 7 6 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 0.015529285 0.031082289 0.004932999 0.035212626 0.008304403 -0.000616667 -0.013566140 0.027013790 0.002590469 0.000142998 -0.045565010 -0.003815283 0.056367778 0.021273982 -0.000289980 -0.022393516 -0.015657011 -0.000473068 0.002865451 -0.034487297 -0.002903324 -0.034618511 0.009001866 0.001982775 -0.025049102 -0.027921790 -0.001343455 0.014302818 0.039369389 0.002669864 -0.004387486 -0.001830741 0.001093530 -0.003859247 0.015475891 0.001442832 0.013273349 0.007712896 0.000128660 0.000686199 0.018192735 0.003166988 -0.008333173 0.010481438 0.001143119 0.014923267 -0.002965505 -0.000784130 -0.007232829 -0.022086727 -0.001788428 0.001471382 -0.016239488 -0.000324390 0.001001629 -0.004175883 -0.000235880 -0.013100073 -0.016025776 -0.000050372 -0.022194455 0.007742922 -0.007591204 0.004568150 0.008131057 0.004104074 -0.004690849 -0.005305769 -0.000243198 0.003925448 -0.004245088 -0.000510100 -0.006410915 -0.001034325 0.000172724 0.003973727 -0.005013464 -0.000568463 0.004518688 0.002035374 -0.000206289 -0.000263680 0.005920858 0.000494213 0.005552909 0.002941690 0.000038607 0.007457933 -0.001048920 -0.000497703 -0.003183495 -0.005254085 -0.000220875 -0.005847421 0.003355494 0.000293903 0.001481441 -0.009080940 -0.002971744 -0.007583990 -0.005152834 0.003919450 -0.006635840 -0.000094367 -0.002468490 -0.001269606 0.004131460 0.004816932 0.003365251 0.001017488 -0.005088098 0.056367778 0.013274519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.167734654688 -933.167744709566 -0.000010054878 -933.167744178151 0.000000531415 -933.167744874411 -0.000000696260 -933.167744896698 -0.000000022287 -933.167744907524 -0.000000010826 -933.167744907902 -0.000000000378 -933.167744907919 -0.000000000017 -933.167744907903 0.000000000016 -933.167744908 9 9.286187098642e+02 -5.299772527184e+03 1.873629051761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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. (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 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 -18.783017 -14.101383 -14.031126 -13.997736 -9.979703 -9.963834 -9.960759 -9.958444 -9.952752 -9.939314 -9.938700 -9.929450 -9.922139 -9.921604 -9.920104 -9.918838 -9.916685 -9.903696 -9.902616 -9.894841 -9.894296 -9.890486 -1.001530 -0.959218 -0.851351 -0.818839 -0.781177 -0.771184 -0.727659 -0.703960 -0.701946 -0.691183 -0.670836 -0.654055 -0.607972 -0.597204 -0.582902 -0.566389 -0.550485 -0.536403 -0.516492 -0.499460 -0.489945 -0.475888 -0.453394 -0.437740 -0.434367 -0.430056 -0.425667 -0.421684 -0.407023 -0.401417 -0.389244 -0.387961 -0.373207 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57.403265 57.396633 57.392436 57.396580 57.397755 57.380465 57.382086 80.089422 80.049199 80.069000 105.841898 9.286187098642D+02 PT3023.700S 2017-07-10T07:14:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N N C 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 -0.249456 -0.214275 -0.061934 -0.047154 0.113529 0.190375 0.385871 -0.064537 -0.227527 -0.352602 0.368809 -0.388293 -0.428041 -0.566236 -0.242022 -0.238399 -0.401691 0.368178 -0.231687 -0.402838 -0.257010 -0.690669 0.275109 0.243947 0.274369 0.240241 0.293332 0.239695 0.237181 0.265477 0.228473 0.250880 0.210442 0.209152 0.207841 0.231187 0.230280 0.00000 -9.96383 -9.96076 -9.95844 -9.95275 -9.93931 -9.93870 -9.92945 -9.92214 -9.92160 -9.92010 -9.91884 -9.91669 -9.90370 -9.90262 -9.89484 -9.89430 -9.89049 -1.00153 -0.95922 -0.85135 -0.81884 -0.78118 -0.77118 -0.72766 -0.70396 -0.70195 -0.69118 -0.67084 -0.65405 -0.60797 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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|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 -18.78302 -14.10138 -14.03113 -13.99774 -9.97970 -9.96383 -9.96076 -9.95844 -9.95275 -9.93931 -9.93870 -9.92945 -9.92214 -9.92160 -9.92010 -9.91884 -9.91669 -9.90370 -9.90262 -9.89484 -9.89430 -9.89049 -1.00153 -0.95922 -0.85135 -0.81884 -0.78118 -0.77118 -0.72766 -0.70396 -0.70195 -0.69118 -0.67084 -0.65405 -0.60797 -0.59720 -0.58290 -0.56639 -0.55048 -0.53640 -0.51649 -0.49946 -0.48994 -0.47589 -0.45339 -0.43774 -0.43437 -0.43006 -0.42567 -0.42168 -0.40702 -0.40142 -0.38924 -0.38796 -0.37321 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13234 0.85933 0.94537 0.90961 1.01588 1.10202 1.30877 0.19719 0.32739 0.47169 1.15930 0.83083 0.84403 0.71362 0.96729 0.99793 1.09175 0.11041 0.12226 0.39654 1.15979 0.83020 0.88510 0.78013 0.92054 1.09650 0.89703 -0.02911 0.26323 0.30212 1.16005 0.82992 0.90409 0.86109 0.77622 1.10056 0.94362 -0.04097 0.23666 0.30761 1.17434 0.81382 0.77149 0.31377 0.93191 0.80491 0.84007 -0.07393 0.06453 0.20320 1.17429 0.81377 0.74926 0.50423 0.89786 0.93212 0.79796 -0.16601 -0.10258 0.21636 1.17435 0.81387 0.75406 0.43112 0.92091 0.91074 0.77489 -0.24094 -0.14422 0.21342 1.17441 0.81384 0.77881 0.39818 0.93549 0.81846 0.80321 -0.10608 0.18339 0.23648 1.17434 0.81421 0.76209 0.46611 0.85338 0.94535 0.80493 0.06176 0.13617 0.21302 1.17431 0.81404 0.74694 0.56358 0.93682 0.91155 0.78649 0.13466 0.03376 0.25637 1.17434 0.81384 0.75417 0.46396 0.89270 0.93417 0.78654 -0.08865 -0.29754 0.21966 1.17437 0.81399 0.75340 0.56809 0.95357 0.91389 0.74607 0.13447 0.09610 0.22463 1.17438 0.81402 0.75151 0.56316 0.92439 0.92906 0.75977 0.13385 0.11697 0.24720 1.17431 0.81395 0.74583 0.60411 0.90941 0.94991 0.77409 0.12573 0.21643 0.22946 1.17441 0.81413 0.75474 0.53701 0.91143 0.94386 0.74847 -0.04648 0.15585 0.24400 1.17442 0.81414 0.75598 0.53208 0.93359 0.92175 0.74698 0.09922 0.01232 0.24090 1.17434 0.81405 0.74863 0.55853 0.92343 0.93001 0.76993 0.07941 0.14836 0.24029 1.17446 0.81394 0.77433 0.31029 0.92140 0.80539 0.80537 -0.13599 -0.03924 0.20440 1.17441 0.81409 0.75203 0.54079 0.92450 0.92802 0.75322 -0.01634 0.10230 0.24706 1.17432 0.81412 0.74651 0.53809 0.93613 0.90029 0.79806 0.16513 0.02348 0.28608 1.17442 0.81422 0.74750 0.60750 0.68596 0.93219 0.96209 0.04345 0.09828 0.17709 1.17422 0.81433 0.72531 0.69030 0.91998 0.86174 0.93698 0.19849 0.12571 0.23866 0.50967 0.21416 0.51209 0.24874 0.51119 0.21719 0.51508 0.25033 0.50745 0.20200 0.51517 0.24990 0.51547 0.25220 0.51334 0.22420 0.51639 0.26113 0.51667 0.23717 0.51470 0.27877 0.51467 0.27874 0.50785 0.28712 0.50838 0.25901 0.50844 0.25906 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 O N N N C 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 -0.269607 -0.233982 -0.105534 -0.078842 0.155892 0.182739 0.391802 -0.036178 -0.231356 -0.358533 0.346816 -0.378573 -0.414308 -0.543238 -0.237438 -0.231383 -0.386976 0.365651 -0.220092 -0.382197 -0.242685 -0.685700 0.276167 0.239172 0.271621 0.234585 0.290545 0.234928 0.232333 0.262466 0.222486 0.246159 0.206528 0.206591 0.205028 0.232615 0.232500 0.00000 5.00517698e-01 -3.66560881e-02 1.35799406e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2722 -0.0932 0.0345 1.2761 -78.9000 -116.6297 -134.2818 -2.5395 1.1976 -0.5040 31.0372 -6.6925 -24.3446 -2.5395 1.1976 -0.5040 -29.2732 -7.6311 21.5822 36.1985 14.8398 3.4053 -1.9033 -2.0703 7.0910 -0.5935 -9119.6097 -2116.2827 -166.4355 -50.3451 -61.6608 157.9409 24.3691 -130.9701 30.2719 -1968.1037 -2060.3960 -442.0401 -4.1108 -39.5312 -3.3266 0 -933.1677449 3.944E-9 4.315E-5 23.0753837,-4.9757395,-18.0996443,-1.8880611,0.8903512,-0.3747262 C01 [X(C18H15N3O1)] 0.5005177 -0.0366561 0.0135799 @ -0.000038942 0.000045431 0.000054551 0.000042365 0.000017206 0.000041686 -0.000046498 0.000026463 0.000092032 -0.000012888 -0.000042044 0.000030128 0.000064123 0.000065478 -0.000082904 -0.000069537 -0.000043371 -0.000010058 -0.000011497 -0.000153901 0.000005859 -0.000026411 -0.000040069 -0.000081500 -0.000060924 -0.000051830 0.000011123 0.000072916 0.000139812 -0.000005711 0.000036651 0.000007659 -0.000001270 0.000090732 0.000069682 0.000005090 0.000018019 0.000118107 0.000000042 -0.000056169 0.000052003 0.000010077 -0.000070572 -0.000003104 -0.000003497 0.000025753 -0.000074570 -0.000000652 -0.000054650 -0.000027299 -0.000009900 0.000121884 -0.000100085 -0.000028200 0.000011367 0.000039760 0.000002231 0.000008351 -0.000069307 0.000019990 0.000010770 0.000048795 -0.000052064 -0.000010444 0.000020921 0.000014557 -0.000017832 0.000008921 0.000002049 -0.000013205 -0.000023800 0.000000728 -0.000016074 -0.000019919 -0.000001865 -0.000004951 -0.000021183 0.000001112 0.000014419 -0.000009899 -0.000006772 0.000003669 -0.000005070 -0.000002622 -0.000002530 -0.000003843 -0.000001150 0.000018499 0.000013440 0.000007262 -0.000001244 -0.000001736 0.000002231 0.000010623 0.000024850 -0.000009959 -0.000034775 -0.000010564 0.000012215 0.000014289 0.000020965 0.000003705 -0.000007308 0.000010366 -0.000014180 -0.000016383 -0.000018944 -0.000000442 0.000008406 -0.000009319 -0.000003921 274.21209999999985 AuxInfo=1/0/N:22,21,16,15,19,13,17,20,12,10,9,14,7,11,18,6,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s5;s6;s3s4;s2;s7s9;s8;s6;s7;s11;s12;s13s15;s11;s1s14;s17;s18s19;s1;s21;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000135322 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:22,21,16,15,19,13,17,20,12,10,9,14,7,11,18,6,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s5;s6;s3s4;s2;s7s9;s8;s6;s7;s11;s12;s13s15;s11;s1s14;s17;s18s19;s1;s21;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10658.inp" -scrdir="/scratch/" chk=000135322-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 000135322 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 16 14 14 14 12 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 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 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 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000045 0.016141 0.003253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.203765e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.3570288212 250 588 250 76 76 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 37 37 37 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 0 274.21209999999985 AuxInfo=1/0/N:22,21,16,15,19,13,17,20,12,10,9,14,7,11,18,6,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s5;s6;s3s4;s2;s7s9;s8;s6;s7;s11;s12;s13s15;s11;s1s14;s17;s18s19;s1;s21;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.982668 0.000000 5.106339 2.251677 0.000000 6.130601 1.394931 2.337838 0.000000 6.461705 1.411075 1.357517 2.305664 0.000000 7.552167 2.455850 2.559664 3.651469 1.440898 0.000000 8.879460 2.793626 3.789563 4.180583 2.468379 1.443340 0.000000 4.866412 2.152926 1.395845 1.379477 2.171296 3.601206 4.554399 0.000000 8.363567 1.389193 3.582323 2.474869 2.472704 2.886228 2.468506 3.510565 0.000000 9.206210 2.376454 4.161584 3.695907 2.832560 2.503246 1.451336 4.490466 1.379021 0.000000 3.689727 3.577410 2.520894 2.493596 3.590841 4.986652 6.014434 1.470266 4.885023 5.941540 0.000000 7.558422 3.772831 3.114029 4.808748 2.503984 1.422701 2.486432 4.422531 4.308815 3.807195 5.630100 0.000000 10.010591 4.220821 5.012022 5.606690 3.769128 2.466606 1.427197 5.915056 3.774981 2.515387 7.357211 2.842673 0.000000 2.380067 4.619561 2.925902 3.760587 4.238753 5.475963 6.702670 2.488325 5.993405 6.890911 1.413016 5.781920 7.936079 0.000000 8.856075 4.900477 4.511596 6.065776 3.776877 2.445357 2.851003 5.796376 5.142678 4.302117 7.030322 1.402524 2.454450 7.165612 0.000000 10.001397 5.079454 5.299225 6.399248 4.270529 2.830225 2.458232 6.428528 4.926721 3.795188 7.788701 2.452790 1.402557 8.133684 1.425817 0.000000 4.234166 4.270998 3.806121 2.928859 4.669324 6.107594 6.956574 2.514489 5.390601 6.620486 1.423685 6.908863 8.355527 2.457285 8.295647 8.937522 0.000000 1.404212 5.940939 4.340343 4.940794 5.647080 6.889279 8.113423 3.788110 7.290422 8.255531 2.448590 7.147741 9.350360 1.414487 8.516585 9.526104 2.833024 0.000000 3.761470 5.665479 4.963222 4.334269 5.965361 7.389007 8.313691 3.794362 6.796548 8.022823 2.442825 8.072657 9.697597 2.820690 9.473124 10.208217 1.406230 2.442559 0.000000 2.496843 6.389430 5.196582 5.181907 6.391898 7.743247 8.839580 4.308038 7.645992 8.763587 2.837844 8.194931 10.159098 2.457731 9.589543 10.489361 2.458824 1.418179 1.416134 0.000000 1.475427 8.351232 6.556133 7.402481 7.906766 9.022574 10.338825 6.207983 9.718538 10.618486 4.913227 9.027873 11.483122 3.734233 10.314629 11.473379 5.150075 2.466160 4.312392 2.897323 0.000000 2.409486 9.344390 7.358260 8.536746 8.712416 9.677000 11.061544 7.254437 10.731363 11.508542 6.097726 9.464745 12.093157 4.778791 10.653586 11.912561 6.533464 3.730692 5.802241 4.395126 1.526447 0.000000 8.807032 2.112507 4.357489 2.687447 3.419928 3.972664 3.489640 3.965700 1.090040 2.197557 5.179394 5.395305 4.706703 6.429427 6.222639 5.934686 5.399920 7.627608 6.777998 7.787746 10.089923 11.207941 0.000000 10.277867 3.368115 5.252036 4.599822 3.926038 3.490742 2.206557 5.514524 2.135533 1.093482 6.944657 4.688235 2.755962 7.947328 4.946126 4.152260 7.523378 9.296695 8.929590 9.743827 11.679913 12.591888 2.541046 0.000000 6.682429 4.122550 2.817678 4.900360 2.721921 2.170946 3.468286 4.211279 4.936113 4.672435 5.209850 1.094403 3.936904 5.115112 2.183757 3.455144 6.576161 6.416890 7.617919 7.568985 8.135906 8.479008 5.989997 5.631070 0.000000 11.007196 4.850331 5.949388 6.242818 4.646810 3.460049 2.181786 6.728237 4.112855 2.739174 8.192215 3.938977 1.096305 8.871822 3.450182 2.172635 9.092231 10.284810 10.465146 11.020357 12.474667 13.131166 4.878792 2.524626 5.033200 0.000000 2.578380 4.632996 2.572620 4.078382 3.928046 4.973983 6.312476 2.701578 6.019773 6.726220 2.177333 5.041896 7.432510 1.093349 6.384215 7.463685 3.448997 2.176983 3.914039 3.446732 4.050788 4.785767 6.622147 7.812715 4.254431 8.430376 0.000000 9.100925 5.884421 5.203737 6.973724 4.668062 3.439574 3.946032 6.555668 6.214373 5.397195 7.680884 2.168411 3.441498 7.636276 1.095089 2.186528 9.008926 8.924467 10.109261 10.090819 10.525934 10.709972 7.298810 6.023867 2.521881 4.348579 6.752419 0.000000 10.994016 6.146634 6.379110 7.480921 5.365896 3.925552 3.450124 7.522983 5.899063 4.680681 8.876801 3.439940 2.168227 9.187128 2.185769 1.095369 10.032649 10.570318 11.299986 11.560896 12.460489 12.835102 6.864409 4.855459 4.357196 2.502515 8.480895 2.510643 0.000000 5.327151 3.980223 4.122629 2.586203 4.698201 6.124128 6.765339 2.729116 4.891326 6.210439 2.180542 7.109065 8.190305 3.443357 8.452654 8.929125 1.093665 3.926625 2.183104 3.454247 6.224121 7.622679 4.705434 7.014353 6.939889 8.820419 4.346441 9.262417 10.019595 0.000000 4.659192 6.373509 5.932832 4.992465 6.838602 8.276679 9.103696 4.680303 7.385442 8.677166 3.437391 9.046233 10.510986 3.916441 10.440376 11.106412 2.169279 3.432731 1.095762 2.171408 4.965113 6.489124 7.217748 9.516300 8.645079 11.219252 5.009787 11.116902 12.201434 2.515611 0.000000 2.789388 7.476737 6.269380 6.249953 7.480607 8.822351 9.931487 5.401711 8.720217 9.852126 3.931475 9.231807 11.245878 3.455857 10.619722 11.552040 3.442298 2.195450 2.175789 1.093741 2.592230 4.108432 8.825648 10.825633 8.563441 12.112611 4.360016 11.081386 12.617963 4.349508 2.489926 0.000000 2.121770 8.589442 6.919488 7.568840 8.245884 9.413022 10.688367 6.452278 9.930402 10.887954 5.103891 9.498022 11.870383 4.068924 10.805050 11.923188 5.157382 2.751885 4.192040 2.838390 1.109923 2.188623 10.234704 11.930397 8.645505 12.837136 4.519888 11.059758 12.925991 6.187493 4.713355 2.344596 0.000000 2.122084 8.587398 6.917781 7.567026 8.243842 9.410882 10.686053 6.450576 9.928182 10.885570 5.102729 9.496082 11.868036 4.067543 10.803064 11.920992 5.157139 2.751661 4.192895 2.839730 1.109939 2.188760 10.232530 11.927896 8.643805 12.834671 4.517839 11.057918 12.923775 6.187284 4.714870 2.347622 1.801923 0.000000 3.383083 10.363159 8.422602 9.497619 9.779241 10.768963 12.146086 8.249077 11.745711 12.560626 7.026706 10.569897 13.191382 5.761437 11.757243 13.017851 7.321191 4.600608 6.440873 5.026962 2.171127 1.105307 12.180577 13.639471 9.583664 14.225581 5.851634 11.802525 13.939340 8.393995 6.994975 4.520211 2.536447 2.533316 0.000000 2.658697 9.306639 7.256556 8.587537 8.590126 9.475481 10.876250 7.276112 10.690136 11.397711 6.222902 9.178142 11.851661 4.870826 10.319104 11.604945 6.786629 3.996240 6.179007 4.815983 2.175438 1.103308 11.222130 12.484296 8.170016 12.902458 4.731427 10.322054 12.497738 7.872125 6.930558 4.655446 3.105053 2.535214 1.793121 0.000000 2.662902 9.314338 7.264686 8.594195 8.598636 9.484666 10.885403 7.283069 10.697964 11.406295 6.228433 9.187739 11.861218 4.877124 10.328948 11.614786 6.789932 3.999989 6.180134 4.816648 2.175777 1.103285 11.229360 12.492925 8.179584 12.912000 4.739867 10.331995 12.507725 7.875324 6.930230 4.653641 2.532354 3.105416 1.793109 1.788339 0.000000 C18H15N3O 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 0 274.21209999999985 AuxInfo=1/0/N:22,21,16,15,19,13,17,20,12,10,9,14,7,11,18,6,8,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:37ONN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s5;s6;s3s4;s2;s7s9;s8;s6;s7;s11;s12;s13s15;s11;s1s14;s17;s18s19;s1;s21;s9;s10;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6285131 0.1198399 0.1007794 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= 13203 NPrTT= 68403 LenC2= 10713 LenP2D= 33940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.22D-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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -932.845452908341 -932.820790157281 0.024662751060 -933.074232478677 -0.253442321396 -933.071156166235 0.003076312442 -933.151886561625 -0.080730395390 -933.166198678789 -0.014312117165 -933.167737234176 -0.001538555386 -933.167845270397 -0.000108036222 -933.167859637244 -0.000014366847 -933.167731790774 0.000127846470 -933.167731666010 0.000000124764 -933.167732199011 -0.000000533001 -933.167732290327 -0.000000091316 -933.167732330164 -0.000000039837 -933.167732332982 -0.000000002819 -933.167732333155 -0.000000000173 -933.167732333178 -0.000000000023 -933.167732333201 -0.000000000023 -933.167732333 18 9.286187973026e+02 -5.299772793951e+03 1.873629235494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128643. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 9.62D+02 1.81D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.68D+02 2.93D+00. 111 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.46D+00 9.59D-02. 111 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 6.47D-04 1.91D-03. 90 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.55D-07 3.78D-05. 19 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.52D-11 2.73D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.98D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 555 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.588 23.667 251.983 0.031 -0.029 93.024 684.868 48.865 564.152 0.104 -0.111 144.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2962.700S 2017-07-10T07:27:30.000+02:00 -18.78301 -14.10138 -14.03113 -13.99773 -9.97970 -9.96383 -9.96076 -9.95844 -9.95275 -9.93931 -9.93870 -9.92945 -9.92214 -9.92160 -9.92010 -9.91884 -9.91668 -9.90370 -9.90261 -9.89484 -9.89429 -9.89049 -1.00153 -0.95921 -0.85135 -0.81884 -0.78118 -0.77118 -0.72766 -0.70396 -0.70195 -0.69118 -0.67083 -0.65405 -0.60797 -0.59720 -0.58290 -0.56639 -0.55048 -0.53640 -0.51649 -0.49946 -0.48994 -0.47589 -0.45339 -0.43774 -0.43437 -0.43006 -0.42567 -0.42168 -0.40702 -0.40142 -0.38924 -0.38796 -0.37321 -0.36980 -0.35459 -0.34720 -0.34612 -0.34527 -0.32854 -0.32643 -0.31773 -0.31540 -0.31247 -0.31041 -0.28293 -0.27351 -0.27340 -0.27267 -0.25932 -0.23003 -0.22524 -0.21511 -0.20099 -0.18695 -0.08252 -0.07296 -0.05548 -0.02553 -0.01329 0.02154 0.03584 0.06044 0.07905 0.08824 0.09078 0.09654 0.11197 0.11598 0.11657 0.12072 0.12498 0.12563 0.13036 0.13967 0.14641 0.15108 0.15664 0.16534 0.17107 0.17296 0.17619 0.18240 0.18657 0.18969 0.19808 0.20925 0.21749 0.22421 0.22456 0.23041 0.23612 0.24060 0.24158 0.25191 0.25658 0.26546 0.27227 0.27255 0.27624 0.27874 0.28949 0.28969 0.30040 0.30175 0.30987 0.31400 0.32528 0.32729 0.33298 0.33319 0.33788 0.34611 0.35008 0.35665 0.35874 0.36598 0.36602 0.36976 0.37678 0.38450 0.38934 0.39351 0.39793 0.40160 0.40716 0.41792 0.41808 0.42541 0.42959 0.43040 0.43238 0.44353 0.45057 0.45599 0.47647 0.48272 0.49521 0.49543 0.50219 0.50669 0.53119 0.53582 0.54881 0.55472 0.57205 0.58527 0.59370 0.60386 0.60862 0.62358 0.64197 0.64296 0.64419 0.66463 0.66788 0.67651 0.69802 0.70135 0.71504 0.73133 0.75674 0.76729 0.79216 0.82522 0.82764 0.84423 0.86874 0.87786 0.88845 0.90867 0.91820 0.93715 0.94791 0.95412 0.95959 0.97513 0.98238 0.99317 1.02123 1.02877 1.03896 1.05668 1.07135 1.07902 1.08140 1.09119 1.10555 1.12038 1.14577 1.15070 1.17595 1.19160 1.20424 1.22030 1.23832 1.26420 1.28387 1.29685 1.33171 1.37969 1.41147 1.45209 1.48715 1.54773 1.56292 1.80100 22.25936 22.39333 22.45685 22.50220 22.52072 22.53121 22.55742 22.56331 22.62345 22.62847 22.63379 22.65967 22.68655 22.70287 22.71183 22.72876 22.76947 22.79233 31.42481 31.55553 31.58806 41.57134 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 O N N N C 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 -0.269630 -0.233993 -0.105538 -0.078812 0.155951 0.182691 0.391779 -0.036176 -0.231378 -0.358549 0.346928 -0.378518 -0.414283 -0.543231 -0.237431 -0.231396 -0.387048 0.365764 -0.220100 -0.382340 -0.242653 -0.685730 0.276176 0.239168 0.271599 0.234576 0.290546 0.234927 0.232334 0.262461 0.222483 0.246167 0.206520 0.206574 0.205034 0.232620 0.232504 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.269630 -0.233993 -0.105538 -0.078812 0.155951 0.182691 0.391779 -0.036176 0.044798 -0.119381 0.346928 -0.106920 -0.179707 -0.252685 -0.002504 0.000938 -0.124587 0.365764 0.002384 -0.136173 0.170442 -0.015572 0.00000 5.01570362e-01 -2.02727539e-02 1.79237658e-03 3.97587663e+02 2.36671937e+01 2.51982809e+02 3.08727121e-02 -2.94419919e-02 9.30243670e+01 -9.9463 -5.1875 -2.1153 -0.0008 -0.0001 0.0007 23.1539 46.2755 49.4024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1195 46.2652 49.4020 66.2451 103.1664 135.1389 138.4739 146.6611 217.3570 217.7044 230.3427 231.3412 247.6837 275.5484 332.2815 346.9570 363.1455 422.7739 442.9522 453.8443 461.7484 504.6221 513.9443 562.3283 571.9493 586.4337 592.3593 634.4879 663.4575 690.4993 697.9955 717.0933 736.3083 757.8067 763.1036 785.8730 795.6014 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