Gaussian 09 GINC-KIMIK2024 CBGUSER 000222915 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:12,11,9,7,5,6,18,19,8,16,17,10,14,15,13,20,4,1,2,3/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:43O1OO1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s4s8;s9;s11;s1s4;s13;s14;s14;s15;s16;s17s18;s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8943.inp" -scrdir="/scratch/" chk=000222915.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000222915 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 20 43 20 10 13 35 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 12 33 34 36 37 38 14 15 16 17 20 18 39 19 40 19 41 42 1.2217 1.3711 0.9991 1.2134 1.4856 1.3895 1.0257 1.5346 1.5347 1.1069 1.1071 1.5325 1.1063 1.1113 1.5343 1.107 1.1072 1.5361 1.109 1.1083 1.5352 1.107 1.1068 1.1124 1.1177 1.5272 1.1076 1.1075 1.0959 1.096 1.0956 1.5125 1.4029 1.4027 1.405 1.4834 1.3973 1.0941 1.396 1.0926 1.3986 1.091 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 10 10 13 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 4 4 4 8 8 31 9 9 9 12 12 33 11 11 11 36 36 37 1 1 4 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 43 13 35 35 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 36 37 38 37 38 38 4 14 14 15 16 16 17 20 20 18 39 39 19 40 40 19 41 41 18 42 42 3 15 15 112.3549 119.5687 115.6405 120.4899 111.3247 110.0036 109.8408 109.8717 109.8644 105.7875 111.3387 109.8999 109.6369 110.1624 109.8249 105.8296 111.4569 109.8539 109.8118 109.8986 109.9516 105.7085 112.9045 110.0655 109.998 109.6166 108.6018 105.37 111.4965 109.9539 109.9775 109.7737 109.8013 105.6742 113.0757 107.5279 108.5685 110.914 109.3426 107.214 111.7278 109.8371 109.8659 109.704 109.7225 105.8121 111.6182 111.5906 111.1979 107.3468 107.4428 107.4156 122.4197 120.9181 116.3255 124.8058 115.8071 119.3012 120.1189 122.1746 117.6985 120.4754 119.2968 120.2197 120.1241 119.5747 120.3 120.0814 119.8389 120.0768 119.8803 119.96 120.1583 119.4843 111.131 129.341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 43 43 13 13 13 35 35 35 10 10 35 35 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 1 1 4 4 13 13 16 16 13 13 15 15 14 14 20 20 14 14 17 17 14 14 39 39 15 15 40 40 16 16 41 41 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 10 10 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 3 15 8 31 32 8 31 32 1 14 1 14 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 4 31 32 4 31 32 4 31 32 12 33 34 12 33 34 12 33 34 36 37 38 36 37 38 36 37 38 15 16 15 16 17 20 17 20 18 39 18 39 19 40 19 40 2 3 2 3 19 41 19 41 18 42 18 42 17 42 17 42 -1.8608 -179.6787 -88.0935 149.1233 33.434 68.746 -54.0372 -169.7265 -8.6334 177.979 -164.3357 22.2767 -178.9298 58.7284 -57.1953 59.035 -63.3067 -179.2305 -57.0156 -179.3573 64.7189 179.3796 -58.5654 57.2864 -58.5089 63.5461 179.3979 57.4791 179.5341 -64.6141 -175.1332 62.0237 -53.6482 -52.9431 -175.7862 68.542 63.2416 -59.6015 -175.2734 179.9968 58.0044 -57.9595 57.9675 -64.0248 -179.9887 -57.9908 -179.9831 64.053 -68.972 51.9092 169.9376 54.1208 175.002 -66.9695 168.7568 -70.3621 47.6664 179.9094 -58.1117 57.887 -57.9943 63.9847 179.9834 57.764 179.7429 -64.2584 -60.0442 60.0711 179.9869 177.9003 -61.9843 57.9315 62.0606 -177.824 -57.9083 124.96 -51.6312 -61.5459 121.8629 -175.4634 5.5927 1.0175 -177.9264 177.0003 -1.9629 0.2096 -178.7535 -1.5366 178.0777 177.4538 -2.9318 -135.0936 47.3626 45.9381 -131.6057 -0.9273 179.6841 178.0263 -1.3623 0.8173 -179.604 -178.7942 0.7845 0.4101 -179.1677 179.7973 0.2194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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 43 43 43 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= 69867 LenC2= 11439 LenP2D= 35520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.79D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00212 0.00301 0.00306 0.00309 0.00313 0.00321 0.00377 0.00407 0.01074 0.01367 0.01668 0.01796 0.01968 0.02068 0.02075 0.02088 0.02101 0.02120 0.02122 0.02152 0.03392 0.03408 0.03410 0.03413 0.03461 0.03476 0.03990 0.04426 0.04767 0.04769 0.04770 0.04780 0.04803 0.04828 0.05339 0.05479 0.05564 0.06038 0.06297 0.08376 0.08408 0.08429 0.08435 0.08443 0.08523 0.09519 0.12218 0.12257 0.12283 0.12287 0.12290 0.12385 0.12946 0.15653 0.15956 0.15993 0.16000 0.16001 0.16004 0.16012 0.16042 0.16409 0.21601 0.21876 0.21904 0.21909 0.21911 0.21962 0.22003 0.22048 0.22739 0.23148 0.24071 0.24658 0.25062 0.25431 0.25712 0.27446 0.28951 0.28994 0.29013 0.29053 0.29154 0.29631 0.31469 0.31871 0.31996 0.32365 0.32674 0.32798 0.32809 0.32856 0.32871 0.32900 0.32910 0.32922 0.32926 0.32937 0.32989 0.33188 0.34066 0.34138 0.34156 0.34264 0.34418 0.34646 0.34696 0.34788 0.35322 0.40922 0.41576 0.43668 0.44682 0.45662 0.45993 0.46459 0.47854 0.48258 0.50704 0.82699 0.96577 1.22088 RFO step: Lambda=-6.03143471D-07. 1 2 3 0.00260430 0.00000732 0.00000000 0.00000366 0.00000147 0.00000147 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 A74 A75 A76 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 D103 D104 D105 D106 D107 2.41686 2.64200 1.88073 2.38814 2.78532 2.58919 1.95275 2.92021 2.92102 2.09819 2.09773 2.91922 2.09949 2.09601 2.92010 2.09841 2.09827 2.92707 2.09188 2.09662 2.92183 2.09816 2.09814 2.09122 2.08660 2.91789 2.09650 2.09644 2.09091 2.09090 2.08941 2.90839 2.72518 2.68704 2.69923 2.81634 2.65888 2.06738 2.65378 2.06427 2.66940 2.06979 2.06883 1.89043 2.10547 2.09047 2.07918 1.97732 1.90773 1.90634 1.90713 1.90786 1.85336 1.97062 1.90565 1.90671 1.91018 1.91195 1.85515 1.97884 1.90741 1.90606 1.90636 1.90748 1.85350 1.98852 1.92407 1.91023 1.89234 1.88253 1.86148 1.97811 1.90786 1.90839 1.90572 1.90620 1.85342 1.97909 1.87875 1.87913 1.92007 1.90723 1.89760 1.97267 1.90469 1.90469 1.91176 1.91212 1.85413 1.93677 1.93624 1.94735 1.87745 1.88166 1.88158 2.12627 2.06561 2.08977 2.28765 1.94701 2.04653 2.08285 2.19234 2.00791 2.14195 2.02986 2.11099 2.12614 2.06237 2.09466 2.08948 2.09072 2.10292 2.07885 2.09502 2.10930 2.07059 1.96947 2.24274 0.01796 -3.09627 -1.49582 2.65930 0.61631 1.50844 -0.61963 -2.66261 -0.03687 -3.11789 -3.04201 0.16016 -3.12576 1.02838 -0.99369 1.02624 -1.10281 -3.12488 -0.99463 -3.12368 1.13744 -3.12720 -0.99619 1.02452 -0.99568 1.13533 -3.12714 1.02571 -3.12646 -1.10575 -3.12242 1.02880 -1.01343 -0.99592 -3.12789 1.11306 1.03164 -1.10033 3.14062 -3.13495 1.01823 -1.00394 1.01664 -1.11336 -3.13553 -1.00427 -3.13428 1.12674 -1.11376 0.99110 3.07319 1.03558 3.14044 -1.06065 3.04504 -1.13328 0.94881 -3.13371 -1.00194 1.01725 -1.00251 1.12926 -3.13473 1.01725 -3.13417 -1.11498 -1.04129 1.04478 -3.14007 3.11410 -1.08302 1.01531 1.08677 -3.11034 -1.01202 2.72976 -0.34073 -0.47031 2.74239 -3.05508 0.10090 0.01212 -3.11509 3.09811 -0.01394 0.01680 -3.09525 -0.03162 3.11587 3.09706 -0.03863 -2.79092 0.38137 0.36452 -2.74638 -0.02706 3.12706 3.08365 -0.04541 0.02172 -3.12561 -3.12588 0.00998 0.00738 -3.12843 3.13635 0.00055 0.00027 0.00009 -0.00001 0.00017 -0.00007 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00012 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00006 0.00005 -0.00006 -0.00002 0.00001 -0.00004 0.00002 0.00007 0.00000 0.00000 0.00005 -0.00003 0.00006 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00002 0.00000 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00008 0.00010 -0.00018 -0.00013 0.00011 0.00002 -0.00001 -0.00015 0.00016 -0.00002 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0.00449 0.00081 0.00132 -0.00069 -0.00018 -0.00084 -0.00085 -0.00085 -0.00082 -0.00082 -0.00083 -0.00088 -0.00089 -0.00089 -0.00034 -0.00029 -0.00032 -0.00029 -0.00023 -0.00027 -0.00028 -0.00023 -0.00027 -0.00123 -0.00114 -0.00131 -0.00117 -0.00108 -0.00125 -0.00129 -0.00120 -0.00137 -0.00043 -0.00040 -0.00048 -0.00044 -0.00041 -0.00049 -0.00046 -0.00043 -0.00050 -0.00132 -0.00160 -0.00155 -0.00133 -0.00161 -0.00156 -0.00133 -0.00162 -0.00156 -0.00052 -0.00052 -0.00053 -0.00049 -0.00049 -0.00050 -0.00050 -0.00050 -0.00051 -0.00012 -0.00008 -0.00011 -0.00010 -0.00005 -0.00008 -0.00011 -0.00006 -0.00010 -0.00338 -0.00126 -0.00385 -0.00173 0.00110 0.00175 -0.00112 -0.00048 -0.00053 -0.00088 0.00129 0.00094 0.00052 -0.00002 -0.00007 -0.00060 0.00229 0.00306 0.00291 0.00368 -0.00080 -0.00075 -0.00044 -0.00039 0.00000 -0.00047 0.00055 0.00008 0.00012 0.00060 0.00008 0.00055 0.00014 0.00005 0.00003 -0.00001 -0.00007 0.00015 -0.00013 -0.00006 -0.00006 0.00003 -0.00001 -0.00014 0.00000 0.00006 -0.00005 0.00001 0.00002 -0.00024 -0.00007 0.00003 -0.00007 0.00002 0.00000 -0.00004 0.00013 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00046 -0.00025 -0.00005 -0.00009 -0.00015 -0.00003 0.00003 -0.00003 0.00007 0.00007 -0.00001 -0.00001 0.00033 -0.00014 0.00021 0.00017 -0.00014 0.00012 -0.00001 -0.00005 0.00005 0.00004 -0.00009 0.00005 0.00012 -0.00003 -0.00001 -0.00004 -0.00006 0.00000 -0.00001 0.00004 0.00001 0.00003 -0.00008 0.00014 0.00006 -0.00001 -0.00025 0.00014 -0.00014 0.00007 0.00003 -0.00002 0.00003 0.00004 0.00012 -0.00029 0.00026 0.00005 -0.00026 0.00013 -0.00006 0.00000 0.00002 0.00001 0.00000 0.00003 0.00003 0.00005 -0.00010 0.00003 0.00001 -0.00002 0.00030 0.00007 -0.00037 -0.00070 0.00038 0.00020 0.00008 -0.00059 0.00051 -0.00024 0.00018 0.00007 -0.00018 0.00002 0.00016 0.00003 -0.00007 0.00004 0.00009 -0.00008 -0.00001 0.00035 0.00010 -0.00048 -0.00033 0.00087 0.00345 0.00352 0.00338 0.00555 0.00561 0.00548 0.00145 0.00161 -0.00063 -0.00048 -0.00082 -0.00076 -0.00080 -0.00075 -0.00069 -0.00073 -0.00085 -0.00080 -0.00084 -0.00016 -0.00015 -0.00012 -0.00014 -0.00013 -0.00010 -0.00009 -0.00008 -0.00005 -0.00080 -0.00084 -0.00113 -0.00081 -0.00086 -0.00115 -0.00088 -0.00093 -0.00122 -0.00062 -0.00055 -0.00066 -0.00061 -0.00054 -0.00064 -0.00067 -0.00061 -0.00071 -0.00170 -0.00196 -0.00193 -0.00157 -0.00183 -0.00180 -0.00154 -0.00180 -0.00177 -0.00048 -0.00050 -0.00046 -0.00049 -0.00052 -0.00048 -0.00044 -0.00047 -0.00042 -0.00016 -0.00007 -0.00012 -0.00013 -0.00004 -0.00009 -0.00016 -0.00007 -0.00013 -0.00526 -0.00316 -0.00540 -0.00330 0.00141 0.00169 -0.00078 -0.00051 -0.00063 -0.00084 0.00119 0.00099 0.00006 -0.00016 -0.00019 -0.00041 0.00292 0.00424 0.00318 0.00451 -0.00084 -0.00079 -0.00063 -0.00057 0.00031 -0.00024 0.00053 -0.00002 0.00006 0.00062 0.00001 0.00056 2.41700 2.64205 1.88076 2.38813 2.78525 2.58933 1.95262 2.92015 2.92097 2.09822 2.09773 2.91908 2.09948 2.09607 2.92004 2.09842 2.09829 2.92683 2.09182 2.09665 2.92176 2.09818 2.09813 2.09118 2.08673 2.91784 2.09650 2.09645 2.09091 2.09092 2.08943 2.90793 2.72492 2.68698 2.69914 2.81620 2.65885 2.06741 2.65376 2.06433 2.66948 2.06979 2.06882 1.89076 2.10533 2.09068 2.07935 1.97718 1.90784 1.90633 1.90709 1.90792 1.85340 1.97053 1.90570 1.90683 1.91015 1.91194 1.85511 1.97878 1.90741 1.90605 1.90640 1.90749 1.85353 1.98844 1.92421 1.91028 1.89233 1.88228 1.86163 1.97797 1.90793 1.90842 1.90570 1.90623 1.85346 1.97921 1.87846 1.87939 1.92012 1.90697 1.89773 1.97261 1.90469 1.90471 1.91177 1.91212 1.85415 1.93680 1.93629 1.94726 1.87748 1.88167 1.88157 2.12657 2.06567 2.08940 2.28695 1.94738 2.04674 2.08293 2.19175 2.00842 2.14171 2.03004 2.11106 2.12596 2.06240 2.09481 2.08951 2.09064 2.10296 2.07894 2.09494 2.10929 2.07094 1.96957 2.24225 0.01763 -3.09539 -1.49236 2.66281 0.61969 1.51399 -0.61402 -2.65714 -0.03542 -3.11628 -3.04264 0.15968 -3.12657 1.02762 -0.99449 1.02549 -1.10350 -3.12561 -0.99549 -3.12448 1.13660 -3.12736 -0.99634 1.02440 -0.99582 1.13520 -3.12724 1.02563 -3.12654 -1.10580 -3.12322 1.02796 -1.01456 -0.99674 -3.12875 1.11192 1.03075 -1.10126 3.13941 -3.13557 1.01767 -1.00459 1.01604 -1.11390 -3.13617 -1.00495 -3.13489 1.12603 -1.11546 0.98914 3.07127 1.03400 3.13861 -1.06245 3.04350 -1.13508 0.94704 -3.13418 -1.00244 1.01679 -1.00300 1.12874 -3.13521 1.01681 -3.13464 -1.11540 -1.04145 1.04471 -3.14020 3.11397 -1.08305 1.01522 1.08661 -3.11042 -1.01214 2.72450 -0.34389 -0.47571 2.73909 -3.05367 0.10259 0.01133 -3.11560 3.09747 -0.01478 0.01799 -3.09426 -0.03155 3.11571 3.09687 -0.03904 -2.78800 0.38561 0.36770 -2.74187 -0.02790 3.12628 3.08302 -0.04599 0.02203 -3.12585 -3.12534 0.00996 0.00744 -3.12781 3.13636 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000040 0.009650 0.002606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051229e-06 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 20 43 20 10 13 35 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 12 33 34 36 37 38 14 15 16 17 20 18 39 19 40 19 41 42 1.2789 1.3981 0.9952 1.2637 1.4739 1.3701 1.0333 1.5453 1.5457 1.1103 1.1101 1.5448 1.111 1.1092 1.5452 1.1104 1.1104 1.5489 1.107 1.1095 1.5462 1.1103 1.1103 1.1066 1.1042 1.5441 1.1094 1.1094 1.1065 1.1065 1.1057 1.5391 1.4421 1.4219 1.4284 1.4903 1.407 1.094 1.4043 1.0924 1.4126 1.0953 1.0948 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 10 10 13 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 4 4 4 8 8 31 9 9 9 12 12 33 11 11 11 36 36 37 1 1 4 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 43 13 35 35 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 36 37 38 37 38 38 4 14 14 15 16 16 17 20 20 18 39 39 19 40 40 19 41 41 18 42 42 3 15 15 108.3139 120.6343 119.7751 119.1284 113.292 109.3046 109.2253 109.2707 109.3125 106.1896 112.9082 109.1854 109.2466 109.4452 109.5464 106.2925 113.3791 109.2865 109.2094 109.2265 109.2907 106.1978 113.9337 110.2411 109.448 108.4229 107.8609 106.6552 113.3373 109.3122 109.3426 109.1895 109.2172 106.1933 113.3936 107.6445 107.6663 110.012 109.2764 108.7243 113.0255 109.1307 109.1306 109.536 109.5564 106.2336 110.9687 110.9386 111.5751 107.5697 107.8113 107.8067 121.8263 118.3506 119.735 131.0728 111.5553 117.2577 119.3385 125.6118 115.0451 122.7246 116.3024 120.951 121.8189 118.1653 120.0149 119.7185 119.7892 120.4884 119.1093 120.0359 120.8539 118.6362 112.8423 128.4993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 D103 D104 D105 D106 43 43 13 13 13 35 35 35 10 10 35 35 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 1 1 4 4 13 13 16 16 13 13 15 15 14 14 20 20 14 14 17 17 14 14 39 39 15 15 40 40 16 16 41 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 20 20 10 10 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 3 15 8 31 32 8 31 32 1 14 1 14 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 4 31 32 4 31 32 4 31 32 12 33 34 12 33 34 12 33 34 36 37 38 36 37 38 36 37 38 15 16 15 16 17 20 17 20 18 39 18 39 19 40 19 40 2 3 2 3 19 41 19 41 18 42 18 42 17 42 17 1.0288 -177.403 -85.704 152.3666 35.312 86.4275 -35.5019 -152.5565 -2.1124 -178.6419 -174.2942 9.1763 -179.0927 58.9219 -56.934 58.799 -63.1863 -179.0423 -56.9884 -178.9737 65.1703 -179.1752 -57.0774 58.7008 -57.048 65.0498 -179.172 58.7691 -179.1332 -63.355 -178.9014 58.9459 -58.0653 -57.0622 -179.215 63.7739 59.1084 -63.0444 179.9445 -179.6194 58.3402 -57.5213 58.2495 -63.7909 -179.6524 -57.5406 -179.581 64.5575 -63.814 56.7858 176.0809 59.3343 179.9341 -60.7707 174.4678 -64.9324 54.3628 -179.5482 -57.4068 58.2843 -57.4395 64.702 -179.607 58.2839 -179.5747 -63.8836 -59.6613 59.8616 -179.913 178.4247 -62.0524 58.173 62.2675 -178.2096 -57.9842 156.404 -19.5222 -26.9465 157.1273 -175.0431 5.7811 0.6943 -178.4814 177.5086 -0.7988 0.9626 -177.3448 -1.8116 178.5261 177.4487 -2.2136 -159.908 21.8509 20.8852 -157.356 -1.5505 179.1675 176.6802 -2.6019 1.2443 -179.0844 -179.0996 0.5717 0.4229 -179.2456 179.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 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14.241489 14.114017 4.352905 2.498752 2.529757 0.000000 6.392511 0.995241 2.322356 4.884208 6.442357 5.565968 6.251763 6.323135 7.510129 6.045768 7.783329 9.199585 5.195613 4.524533 3.257762 5.694629 3.653043 5.927801 5.051855 1.954378 7.470348 6.600505 5.718203 4.500182 6.357990 5.334384 6.468220 7.369684 8.404368 7.663770 6.179707 6.939773 7.856146 7.070888 4.006891 9.351604 9.961208 9.561372 6.630086 3.166143 6.996618 5.630406 0.000000 0.5069381 0.1220788 0.1073962 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 69867 LenC2= 11276 LenP2D= 34821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.88D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.268127624813 -902.419947506483 -0.151819881670 -902.504815183084 -0.084867676601 -900.573045599652 1.931769583432 -902.553595381689 -1.980549782037 -902.681191288782 -0.127595907093 -902.716209823115 -0.035018534333 -902.767365721526 -0.051155898412 -902.771812533842 -0.004446812315 -902.772171915434 -0.000359381592 -902.772198654523 -0.000026739089 -902.772131958284 0.000066696238 -902.772131379762 0.000000578522 -902.772132373847 -0.000000994085 -902.772132469227 -0.000000095379 -902.772132497536 -0.000000028309 -902.772132501158 -0.000000003622 -902.772132501516 -0.000000000359 -902.772132501539 -0.000000000022 -902.772132501577 -0.000000000038 -902.772132502 20 8.990673561856e+02 -5.119913843669e+03 1.810595689754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22453722e-02 1.00954282e+00 -8.59578795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014822580 -0.037892343 0.057570866 -0.002923460 0.024857465 0.017309449 0.048934121 -0.032790625 -0.032724259 0.007647685 -0.005201151 0.003368134 -0.001680917 0.001396468 -0.005987169 -0.002756799 0.003218490 0.002589633 0.001052737 -0.001701529 0.005931237 -0.000288056 -0.001553405 0.001654200 0.000011971 0.002335831 -0.005826004 -0.009702100 -0.010490179 0.000540987 0.001077362 0.000181843 0.000529322 0.004388503 0.003851789 -0.002147559 0.017048450 0.028459847 -0.055805827 0.007077094 -0.011756542 -0.002997882 0.006840204 0.004424410 -0.001521313 -0.005583026 -0.008174110 0.003448726 -0.000464624 0.011149042 -0.000323774 -0.010107341 -0.005663885 -0.000707667 -0.005987644 0.009592581 -0.002706445 -0.037168607 0.022562245 0.019491034 0.001272323 -0.001774672 -0.000376527 -0.001102244 0.001556055 0.000879785 0.002042220 -0.002916926 -0.001138253 0.002637239 -0.002525343 0.002075040 0.001111121 -0.001579326 -0.000773240 -0.001065696 0.001491861 0.000669616 -0.001409085 -0.000346818 -0.001321375 0.001056555 -0.001322803 -0.001527858 0.001203529 -0.001735618 -0.000642230 -0.001189660 0.001757791 0.001009927 0.000485167 0.001948687 0.002856094 0.000189758 0.007924827 -0.005086950 -0.000112462 -0.001399713 -0.000387145 -0.001449983 0.000588975 0.000368782 -0.004985272 0.001411939 0.001098867 -0.002774592 0.003067012 0.005584916 0.003301268 -0.005781234 0.001568308 0.004702143 0.004587513 -0.003052780 0.001123625 -0.000166682 0.000865156 0.000602109 0.000727109 0.000189705 -0.002766224 -0.000888898 -0.000384249 -0.002104908 0.002372466 -0.000834013 -0.003359902 -0.003802443 -0.003327265 0.057570866 0.012005140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -902.789145515708 -902.789360545235 -0.000215029527 -902.789336062921 0.000024482315 -902.789363699219 -0.000027636299 -902.789723892694 -0.000360193475 -902.789722310621 0.000001582073 -902.789724558614 -0.000002247994 -902.789724557637 0.000000000977 -902.789724694034 -0.000000136397 -902.789724698464 -0.000000004430 -902.789724698672 -0.000000000208 -902.789724698816 -0.000000000143 -902.789724698853 -0.000000000038 -902.789724699 13 8.982222544348e+02 -5.052576206772e+03 1.777478353535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.830967 -18.791557 -18.720542 -14.008320 -10.064637 -9.996061 -9.953718 -9.946098 -9.929833 -9.928366 -9.927180 -9.921096 -9.917863 -9.884467 -9.883980 -9.881730 -9.881556 -9.881445 -9.881240 -9.876237 -1.041971 -0.957354 -0.934478 -0.829108 -0.802227 -0.724065 -0.719942 -0.707486 -0.698580 -0.668191 -0.631823 -0.621079 -0.585082 -0.564346 -0.561563 -0.534406 -0.518988 -0.506628 -0.504947 -0.497500 -0.472302 -0.438815 -0.434878 -0.432200 -0.421781 -0.415151 -0.407901 -0.395866 -0.388695 -0.381251 -0.376824 -0.367886 -0.362235 -0.355081 -0.352886 -0.346110 -0.339957 -0.332924 -0.325326 -0.318070 -0.313125 -0.306270 -0.303958 -0.297231 -0.286686 -0.282919 -0.273516 -0.271419 -0.267488 -0.259809 -0.257270 -0.251053 -0.242658 -0.204396 -0.195625 -0.111080 -0.068576 -0.023337 0.006940 0.023852 0.086815 0.089282 0.092668 0.093498 0.098605 0.104643 0.106296 0.119409 0.125607 0.126400 0.129793 0.137585 0.143337 0.151062 0.153602 0.160030 0.162281 0.165817 0.167437 0.173864 0.181062 0.183096 0.186241 0.189289 0.194892 0.197683 0.200707 0.203369 0.208526 0.215755 0.226922 0.233026 0.235003 0.237069 0.246849 0.247188 0.257678 0.259715 0.264453 0.267430 0.276878 0.280904 0.283271 0.285479 0.295556 0.303071 0.308761 0.312346 0.314825 0.323682 0.328793 0.335045 0.341123 0.347243 0.357660 0.358703 0.364336 0.368510 0.376400 0.378042 0.384547 0.386646 0.396339 0.398520 0.404395 0.409513 0.413420 0.423464 0.434924 0.444031 0.452440 0.455435 0.466719 0.470814 0.484928 0.494159 0.497141 0.501698 0.511909 0.523007 0.540369 0.553908 0.559514 0.566908 0.578298 0.593433 0.601221 0.611296 0.616893 0.643050 0.647573 0.684143 0.707313 0.715652 0.731009 0.748026 0.768657 0.786688 0.801825 0.817797 0.824233 0.847048 0.875383 0.882303 0.903727 0.908340 0.927797 0.952558 0.959404 0.970064 0.975163 0.982017 0.991055 0.994273 1.004930 1.024209 1.028280 1.043121 1.045511 1.074845 1.077762 1.087414 1.101023 1.116999 1.125612 1.133789 1.137407 1.159036 1.167966 1.169856 1.186066 1.193751 1.201213 1.221680 1.250277 1.274750 1.275936 1.311080 1.325032 1.409315 1.461210 1.493926 1.530191 1.587578 1.700568 1.746110 22.254836 22.465188 22.487933 22.539788 22.555769 22.556968 22.592066 22.593995 22.624881 22.652215 22.659289 22.672732 22.679334 22.689729 22.698929 22.758996 31.524870 41.436435 41.528263 41.582054 29.116020 29.116586 29.117735 22.044399 15.956889 15.956880 15.954466 15.954757 15.954123 15.955281 15.955369 15.958680 15.953739 15.958960 15.957727 15.958278 15.958784 15.957467 15.958150 15.957734 2.497070 2.837198 2.428107 2.121713 1.524401 1.359196 1.619279 1.558106 1.464366 1.435968 1.570126 1.651307 1.533023 1.527544 1.680087 1.513921 1.427185 1.176806 1.313598 1.438220 1.735253 1.725883 1.601499 1.429737 1.048042 1.336250 1.318651 1.261623 1.244312 1.304224 1.131466 1.240911 1.833207 1.251148 1.123278 1.624117 1.467812 1.433237 1.295716 1.451171 1.421237 1.349838 1.266832 2.333671 1.132924 1.201861 1.187371 1.080039 1.011263 2.153214 1.492223 1.556152 1.333485 2.029370 2.324863 1.892695 1.558622 1.933208 1.949398 1.614022 1.242872 1.256623 1.595190 1.221852 1.324194 1.191619 1.252125 1.616076 1.208325 1.210967 1.161610 1.665833 1.361450 0.865459 1.622282 1.423427 1.259973 1.388624 1.234027 1.221553 1.061968 0.996220 1.394611 1.346997 1.398754 1.308004 1.161651 1.241495 1.617616 1.297811 1.370720 1.550602 1.270796 1.430997 1.629698 1.526353 1.455855 1.398957 1.496545 1.458812 1.880473 1.373670 1.367316 1.361638 1.791559 1.504785 1.427394 1.130842 1.419224 1.536422 1.662274 1.825787 1.474241 1.624431 1.406656 1.720276 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105.841479 105.843614 8.982222544348D+02 PT5185S Mon Dec 4 03:55:02 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.219884 -0.408079 -0.236458 -0.355867 -0.388321 -0.398928 -0.379278 -0.376436 -0.360146 -0.415157 -0.359439 -0.709619 0.088409 0.163081 0.172884 -0.366438 -0.327600 -0.220085 -0.226708 0.075257 0.192212 0.195225 0.187355 0.249207 0.194169 0.193689 0.228825 0.196646 0.192688 0.190532 0.208565 0.244947 0.197531 0.194631 0.344035 0.212427 0.213860 0.217627 0.268036 0.260546 0.240630 0.241107 0.384324 0.00000 -9.99606 -9.95372 -9.94610 -9.92983 -9.92837 -9.92718 -9.92110 -9.91786 -9.88447 -9.88398 -9.88173 -9.88156 -9.88144 -9.88124 -9.87624 -1.04197 -0.95735 -0.93448 -0.82911 -0.80223 -0.72406 -0.71994 -0.70749 -0.69858 -0.66819 -0.63182 -0.62108 -0.58508 -0.56435 -0.56156 -0.53441 -0.51899 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5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13251 0.85921 0.96934 0.86618 1.21900 1.10493 1.05496 0.44564 0.34461 0.29990 1.13236 0.85938 0.95350 0.89286 1.17738 1.06738 1.20282 0.40907 0.29659 0.43554 1.13248 0.85922 0.96577 0.87895 1.09388 1.21732 1.07994 0.31265 0.38641 0.37479 1.15918 0.83107 0.82700 0.72615 1.01969 1.04011 1.04779 0.24327 0.26334 0.22084 1.17431 0.81421 0.72359 0.61954 0.87564 0.88756 0.88806 0.09300 0.13621 0.15903 1.17430 0.81422 0.72349 0.61759 0.87662 0.89296 0.88502 0.09926 0.13897 0.14929 1.17431 0.81422 0.72399 0.61708 0.87605 0.88730 0.88728 0.09457 0.13877 0.15754 1.17431 0.81421 0.72537 0.61751 0.86828 0.89121 0.89562 0.07990 0.14130 0.16880 1.17432 0.81424 0.72500 0.61118 0.87536 0.88654 0.88734 0.09207 0.13052 0.15596 1.17432 0.81423 0.73194 0.63999 0.85261 0.84257 0.93653 0.09506 0.13832 0.18753 1.17431 0.81428 0.72456 0.60647 0.87150 0.88742 0.88923 0.08745 0.14774 0.15325 1.17427 0.81436 0.72502 0.68400 0.88477 0.91450 0.89920 0.17244 0.22796 0.19963 1.17451 0.81397 0.78339 0.27896 0.83444 0.83726 0.82205 0.12333 0.11596 0.07493 1.17443 0.81377 0.75355 0.53200 0.88955 0.86445 0.81430 0.01626 -0.08096 0.09689 1.17432 0.81389 0.74821 0.48489 0.87099 0.90474 0.83392 -0.01025 -0.09241 0.12200 1.17440 0.81398 0.75721 0.56458 0.87850 0.92569 0.80232 0.03764 0.18206 0.19235 1.17441 0.81399 0.75719 0.55939 0.88605 0.91384 0.80415 0.01674 0.17591 0.20715 1.17443 0.81410 0.75929 0.53572 0.91333 0.88678 0.79834 0.14148 0.01084 0.19071 1.17441 0.81413 0.75648 0.52965 0.90651 0.90082 0.80133 0.11334 0.08435 0.14685 1.17465 0.81380 0.80467 0.27226 0.85355 0.78395 0.79236 0.15136 0.05598 0.16067 0.51361 0.29857 0.51342 0.29219 0.51367 0.30257 0.51358 0.27801 0.51362 0.29856 0.51365 0.29907 0.51191 0.25123 0.51280 0.28989 0.51348 0.29902 0.51347 0.29785 0.51486 0.27858 0.50981 0.24238 0.51419 0.29155 0.51425 0.29208 0.47088 0.15741 0.51095 0.27892 0.51095 0.27908 0.51147 0.27432 0.50613 0.20120 0.51172 0.21110 0.51471 0.24546 0.51473 0.24535 0.47035 0.13879 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.296292 -0.426882 -0.301413 -0.378448 -0.371156 -0.371744 -0.371114 -0.376509 -0.352526 -0.413098 -0.356202 -0.696145 0.141203 0.125782 0.149700 -0.328734 -0.308823 -0.225030 -0.227875 0.136749 0.187818 0.194386 0.183761 0.208411 0.187814 0.187276 0.236857 0.197316 0.187497 0.188674 0.206553 0.247808 0.194252 0.193663 0.371709 0.210132 0.209964 0.214208 0.292668 0.277180 0.239831 0.239919 0.390858 0.00000 -2.28628531e-01 1.19529015e+00 -8.72317285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5811 3.0381 -2.2172 3.8058 -107.2638 -118.6113 -121.9423 -9.7742 -0.7058 -0.5272 8.6753 -2.6722 -6.0032 -9.7742 -0.7058 -0.5272 -216.9287 39.3721 91.3831 -22.3748 26.2591 46.0230 -28.1716 24.8824 -1.0288 0.9295 -10509.9336 -2045.1489 -829.4493 -389.6320 -544.3903 -237.6915 87.1134 -330.1312 79.8129 -2142.2750 -2008.0661 -443.7463 16.9861 -90.8043 -68.9155 0 -902.7897247 4.595E-9 5.893E-5 6.4499029,-1.9866979,-4.463205,-7.2669155,-0.5247116,-0.3919881 C01 [X(C16H23N1O3)] -0.2286285 1.1952902 -0.8723173 @ -0.000019945 -0.000169719 0.000201675 0.000012596 0.000070901 -0.000064439 0.000058443 -0.000143655 -0.000086783 0.000196210 0.000131658 -0.000031613 -0.000024378 -0.000022400 0.000017978 0.000015939 -0.000010004 0.000007895 0.000018236 0.000006798 -0.000025445 -0.000070581 0.000021557 -0.000029482 -0.000009121 -0.000014193 0.000019326 -0.000007960 0.000042321 0.000032184 -0.000002860 -0.000002318 -0.000000225 -0.000043677 -0.000035610 0.000014162 0.000031407 0.000119674 -0.000111635 0.000010470 -0.000064911 -0.000185778 0.000076826 0.000051493 -0.000081609 -0.000093141 0.000051405 0.000087107 -0.000141841 -0.000017839 0.000074067 0.000025626 -0.000036348 0.000024260 0.000032688 0.000035727 -0.000066315 -0.000023587 0.000047133 0.000291600 0.000022299 -0.000011832 0.000001353 -0.000012075 0.000001082 -0.000009584 0.000003252 -0.000002532 -0.000003118 -0.000029189 0.000019220 -0.000012902 0.000002135 -0.000002534 -0.000002852 -0.000010838 0.000005409 0.000013544 0.000010890 0.000008487 -0.000013670 -0.000020764 -0.000042277 -0.000049029 0.000012110 -0.000012879 -0.000004711 -0.000001782 -0.000005456 0.000006653 0.000002769 0.000051340 -0.000023255 0.000017661 -0.000030527 0.000012519 0.000005795 -0.000004877 0.000001188 -0.000003434 -0.000000419 0.000011988 -0.000118327 -0.000054540 -0.000048865 -0.000000378 -0.000003406 0.000023807 0.000019751 -0.000022094 0.000004382 0.000010203 0.000008703 -0.000004933 0.000025732 -0.000013912 0.000000215 0.000026225 0.000021508 -0.000009900 -0.000008402 -0.000029167 -0.000020757 0.000015980 0.000025053 0.000027553 -0.000010959 0.000033982 0.000013445 254.17609999999985 AuxInfo=1/0/N:12,11,9,7,5,6,18,19,8,16,17,10,14,15,13,20,4,1,2,3/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:43O1OO1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s4s8;s9;s11;s1s4;s13;s14;s14;s15;s16;s17s18;s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000222915 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:12,11,9,7,5,6,18,19,8,16,17,10,14,15,13,20,4,1,2,3/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:43O1OO1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s4s8;s9;s11;s1s4;s13;s14;s14;s15;s16;s17s18;s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1938.inp" -scrdir="/scratch/" chk=000222915-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222915 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000444 0.000123 0.102337 0.026358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.542668e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.0858896423 246 572 246 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:12,11,9,7,5,6,18,19,8,16,17,10,14,15,13,20,4,1,2,3/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:43O1OO1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s4s8;s9;s11;s1s4;s13;s14;s14;s15;s16;s17s18;s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.798618 0.000000 4.559191 2.290241 0.000000 2.315416 4.572070 2.680893 0.000000 5.603545 6.622244 5.191600 4.549664 0.000000 4.555648 5.689480 3.935071 3.124112 1.545311 0.000000 6.850616 6.628527 5.471648 5.544002 1.545739 2.581922 0.000000 3.437404 6.232586 4.375249 2.526774 2.575420 1.544785 3.960579 0.000000 8.022313 7.889356 6.938932 6.956825 2.583161 3.965487 1.545249 5.158577 0.000000 2.801858 5.868658 3.819371 1.473927 3.969768 2.593638 5.175473 1.548936 6.518770 0.000000 9.301380 8.301356 7.600168 8.067247 3.966878 5.164805 2.582896 6.506683 1.546164 7.758329 0.000000 10.514228 9.692866 9.090865 9.452716 5.160451 6.506957 3.961686 7.735862 2.577293 9.081691 1.544083 0.000000 1.278946 4.636907 3.309054 1.370139 5.315162 4.084829 6.373262 3.305692 7.678259 2.471401 8.828873 10.144515 0.000000 2.423592 3.758306 3.148715 2.517490 6.350242 5.164818 7.187614 4.680894 8.492965 3.886346 9.490389 10.825784 1.539051 0.000000 3.776700 2.406966 2.482552 3.211795 6.593101 5.445910 7.138825 5.359633 8.461868 4.675265 9.256760 10.631166 2.713815 1.442101 0.000000 2.707833 4.824337 4.535840 3.684701 7.504249 6.390275 8.433982 5.705818 9.667880 4.889615 10.717812 11.994599 2.449197 1.421918 2.445360 0.000000 4.860122 2.678966 3.649584 4.614119 7.886149 6.816958 8.338468 6.756606 9.598383 6.079115 10.297244 11.634330 3.964536 2.477585 1.428371 2.793292 0.000000 4.096151 4.969031 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4.650897 5.710593 5.902358 6.994666 7.286582 8.185494 8.316348 5.092082 2.528634 3.094982 0.000000 4.364936 4.610109 3.022792 2.800575 2.179041 1.109162 2.801992 2.182458 4.251218 2.837354 5.275378 6.684763 3.668759 4.479881 4.548367 5.780139 5.873101 6.867977 6.910343 3.796118 3.094864 2.540800 1.776506 0.000000 7.312485 6.848428 5.518532 5.732974 2.180876 2.804345 1.110432 4.250714 2.179667 5.289747 2.813516 4.249464 6.739873 7.574247 7.472662 8.887393 8.704879 9.938495 9.858650 6.428598 2.542411 3.096532 2.582424 3.110380 0.000000 6.716515 5.733591 4.866060 5.369135 2.179822 2.815808 1.110359 4.248298 2.180446 5.303230 2.808951 4.251566 6.110083 6.707570 6.478392 7.973878 7.583454 8.894412 8.721614 5.491588 3.095596 2.530189 3.154901 2.579016 1.775908 0.000000 2.948743 6.249523 4.680847 2.766579 2.824345 2.189751 4.261804 1.106977 5.297420 2.169872 6.701170 7.835782 3.079959 4.411177 5.200208 5.283460 6.519442 6.588899 7.128777 5.162254 3.158075 2.587730 3.103433 2.543974 4.796051 4.445540 0.000000 4.139702 7.319039 5.393914 3.451341 2.806075 2.181425 4.254138 1.109483 5.278109 2.164329 6.691239 7.815823 4.215403 5.668715 6.427293 6.603445 7.825995 7.965347 8.509490 6.184216 2.583473 3.115936 2.537757 3.097832 4.455420 4.787761 1.777742 0.000000 8.357925 8.770535 7.617351 7.344956 2.816043 4.252446 2.180680 5.281019 1.110298 6.693046 2.179892 2.800108 8.118020 9.080921 9.178449 10.232274 10.382842 11.323574 11.393919 8.356462 2.581228 3.152407 4.435735 4.784638 2.533110 3.096372 5.487883 5.164700 0.000000 7.836879 7.933978 7.160724 7.062336 2.810115 4.257260 2.181064 5.273944 1.110286 6.700014 2.180242 2.807173 7.600110 8.369935 8.389002 9.447067 9.463096 10.417371 10.425346 7.660822 3.120599 2.590137 4.790601 4.456588 3.096117 2.539692 5.177866 5.447650 1.775689 0.000000 3.797088 6.138985 3.912080 2.094248 4.263454 2.826832 5.302873 2.190206 6.704042 1.106624 7.846903 9.217486 3.315489 4.576539 5.189739 5.646163 6.590980 6.940873 7.354019 4.868869 4.449453 4.791452 2.600219 3.159640 5.182587 5.494542 3.091151 2.531679 6.819244 7.056664 0.000000 2.471811 6.658143 4.702888 2.092716 4.750353 3.531105 6.081819 2.178911 7.332473 1.104180 8.652210 9.909317 2.599697 4.097317 5.141442 4.820718 6.473794 6.214189 6.935824 5.306590 4.886661 4.906008 3.806025 3.851029 6.245677 6.271467 2.498559 2.449133 7.421410 7.438257 1.796756 0.000000 9.640813 8.465723 7.623478 8.191252 4.251299 5.274196 2.805251 6.683451 2.178473 7.830128 1.109417 2.181897 9.089912 9.777771 9.506392 11.069826 10.585283 12.004313 11.782714 8.381152 4.448858 4.788729 5.161179 5.437722 2.578812 3.122221 7.049149 6.819309 2.536352 3.093874 7.761370 8.764178 0.000000 9.199245 7.607536 7.178808 7.947410 4.251895 5.285205 2.812107 6.683599 2.178454 7.843309 1.109391 2.182141 8.638480 9.130167 8.756726 10.356564 9.695001 11.162112 10.858359 7.699025 4.784363 4.441826 5.477102 5.160292 3.141407 2.581344 6.815391 7.040333 3.093610 2.531164 7.978612 8.784813 1.774738 0.000000 3.230770 3.807416 1.718812 1.033350 4.646520 3.181338 5.379896 3.072033 6.865165 2.180134 7.818439 9.270594 2.079293 2.677706 2.882597 4.018839 4.285667 5.109603 5.222503 2.483234 5.334595 4.915469 3.343604 2.622606 5.462212 5.074748 3.449995 4.035753 7.345071 7.061091 2.402206 2.996470 7.867068 7.612470 0.000000 10.415183 9.757630 9.294313 9.570155 5.318303 6.728141 4.286080 7.854852 2.843090 9.253353 2.198005 1.106461 10.125689 10.767540 10.608114 11.855920 11.555864 12.716127 12.575866 9.753014 5.485440 5.210368 7.077014 6.855087 4.815496 4.479734 7.798088 7.972915 3.158835 2.620277 9.516124 10.029617 3.108244 2.549043 9.453952 0.000000 10.810476 10.443819 9.643549 9.775249 5.318888 6.720081 4.281957 7.855775 2.844189 9.242867 2.197622 1.106458 10.516352 11.325442 11.238504 12.487975 12.316522 13.466132 13.386809 10.302814 5.195121 5.512227 6.834300 7.067831 4.466633 4.813588 8.005687 7.778594 2.613894 3.171818 9.334164 10.012435 2.546893 3.108103 9.661465 1.785392 0.000000 11.416285 10.125155 9.661629 10.255703 6.100579 7.361843 4.781723 8.666852 3.540977 9.953812 2.205058 1.105670 10.972190 11.570034 11.265021 12.767296 12.209155 13.608269 13.347346 10.223698 6.263200 6.273901 7.467346 7.460151 4.939671 4.938705 8.803094 8.788778 3.818089 3.822596 10.038575 10.827316 2.531122 2.530236 9.990911 1.787508 1.787454 0.000000 2.246411 5.802400 5.246260 3.829020 7.591486 6.513347 8.677719 5.594369 9.867094 4.779612 11.028358 12.260518 2.512926 2.144131 3.421613 1.094009 3.886226 2.181716 3.436870 4.741367 8.186346 7.246929 7.150801 6.067419 9.156095 8.338852 5.101671 6.366566 10.335348 9.614984 5.607529 4.474070 11.401343 10.759946 4.404955 12.098701 12.676640 13.096882 0.000000 5.843585 2.246349 3.825470 5.334060 8.271660 7.257969 8.532329 7.403338 9.768794 6.794668 10.313468 11.651017 4.866695 3.457425 2.169441 3.885465 1.092362 3.422136 2.167970 2.604216 9.264156 8.132510 7.663983 6.240395 8.855827 7.684559 7.227516 8.494659 10.621644 9.668677 7.216719 7.303438 10.570965 9.623818 4.835727 11.597303 12.398717 12.137004 4.978023 0.000000 4.683429 6.028072 6.339968 5.843122 9.556771 8.514312 10.428765 7.844866 11.598768 7.042639 12.590019 13.819360 4.615939 3.464980 3.939968 2.170395 3.426745 1.095289 2.182896 5.423678 10.297714 9.161510 9.140855 7.847758 10.931875 9.882563 7.340241 8.722316 12.220000 11.288616 7.777574 6.886872 13.000995 12.137805 6.098035 13.597304 14.378090 14.556572 2.514219 4.336168 0.000000 6.059155 4.667832 5.802696 6.416543 9.831083 8.809923 10.358484 8.568803 11.544981 7.839660 12.266481 13.535340 5.490360 3.971080 3.462780 3.436627 2.170196 2.186358 1.094779 4.631935 10.743885 9.521313 9.346839 7.911042 10.798284 9.599598 8.191392 9.595792 12.333254 11.298679 8.427446 8.024103 12.629348 11.630687 6.264361 13.358501 14.241489 14.114017 4.352906 2.498752 2.529757 0.000000 6.392510 0.995240 2.322356 4.884208 6.442357 5.565967 6.251763 6.323135 7.510129 6.045767 7.783329 9.199586 5.195612 4.524532 3.257761 5.694628 3.653043 5.927800 5.051855 1.954377 7.470349 6.600505 5.718203 4.500182 6.357990 5.334384 6.468220 7.369684 8.404368 7.663771 6.179706 6.939772 7.856146 7.070889 4.006891 9.351604 9.961208 9.561372 6.630086 3.166143 6.996618 5.630406 0.000000 C16H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:12,11,9,7,5,6,18,19,8,16,17,10,14,15,13,20,4,1,2,3/CRV:7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:43O1OO1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s4s8;s9;s11;s1s4;s13;s14;s14;s15;s16;s17s18;s2s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5069381 0.1220788 0.1073962 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= 69867 LenC2= 11276 LenP2D= 34821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.88D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.295567361196 -902.347576518545 -0.052009157349 -902.108558317380 0.239018201165 -902.331873593103 -0.223315275722 -902.730156333007 -0.398282739904 -902.768627404986 -0.038471071979 -902.785180415889 -0.016553010903 -902.788786572905 -0.003606157016 -902.789515122779 -0.000728549873 -902.789901774860 -0.000386652081 -902.789918132291 -0.000016357431 -902.789923755780 -0.000005623489 -902.789485324109 0.000438431670 -902.789488201091 -0.000002876982 -902.789485762060 0.000002439032 -902.789488755248 -0.000002993188 -902.789488887505 -0.000000132256 -902.789488890918 -0.000000003413 -902.789488891066 -0.000000000148 -902.789488891150 -0.000000000084 -902.789488891114 0.000000000036 -902.789488891 21 8.982233406502e+02 -5.052578406459e+03 1.777479687276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203548 IEndB= 203548 NGot= 402653184 MDV= 402527039 LenX= 402527039 LenY= 402466082 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. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.57D+02 8.92D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.15D+02 2.04D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.50D-01 6.74D-02. 128 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.26D-04 1.32D-03. 71 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 4.82D-08 1.82D-05. 8 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.79D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.31D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 596 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.358 9.938 199.758 38.379 -7.529 144.943 363.982 27.834 375.779 107.643 -31.422 283.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4155.200S Mon Dec 4 04:13:36 2017 -18.83096 -18.79155 -18.72053 -14.00832 -10.06463 -9.99605 -9.95370 -9.94608 -9.92982 -9.92835 -9.92717 -9.92109 -9.91785 -9.88445 -9.88397 -9.88170 -9.88152 -9.88141 -9.88121 -9.87622 -1.04196 -0.95735 -0.93447 -0.82911 -0.80221 -0.72404 -0.71993 -0.70748 -0.69856 -0.66818 -0.63181 -0.62107 -0.58507 -0.56434 -0.56156 -0.53440 -0.51898 -0.50661 -0.50494 -0.49749 -0.47230 -0.43881 -0.43487 -0.43219 -0.42177 -0.41514 -0.40789 -0.39586 -0.38868 -0.38123 -0.37680 -0.36787 -0.36223 -0.35506 -0.35288 -0.34610 -0.33995 -0.33292 -0.32531 -0.31806 -0.31312 -0.30626 -0.30395 -0.29722 -0.28668 -0.28291 -0.27351 -0.27141 -0.26748 -0.25980 -0.25727 -0.25105 -0.24265 -0.20439 -0.19562 -0.11108 -0.06857 -0.02333 0.00695 0.02386 0.08684 0.08930 0.09269 0.09351 0.09862 0.10466 0.10630 0.11941 0.12561 0.12641 0.12980 0.13760 0.14334 0.15107 0.15362 0.16004 0.16230 0.16583 0.16745 0.17388 0.18107 0.18310 0.18626 0.18930 0.19490 0.19770 0.20072 0.20339 0.20854 0.21580 0.22692 0.23304 0.23502 0.23711 0.24692 0.24721 0.25774 0.25974 0.26447 0.26746 0.27692 0.28093 0.28329 0.28559 0.29559 0.30310 0.30881 0.31238 0.31489 0.32371 0.32880 0.33507 0.34114 0.34725 0.35767 0.35872 0.36435 0.36854 0.37641 0.37807 0.38455 0.38669 0.39636 0.39854 0.40444 0.40958 0.41346 0.42347 0.43498 0.44408 0.45248 0.45549 0.46674 0.47083 0.48494 0.49419 0.49718 0.50172 0.51191 0.52305 0.54038 0.55391 0.55957 0.56693 0.57833 0.59346 0.60124 0.61131 0.61692 0.64306 0.64760 0.68418 0.70734 0.71571 0.73103 0.74804 0.76866 0.78671 0.80188 0.81783 0.82426 0.84708 0.87543 0.88232 0.90374 0.90835 0.92781 0.95260 0.95941 0.97008 0.97519 0.98204 0.99109 0.99429 1.00497 1.02423 1.02830 1.04313 1.04554 1.07490 1.07778 1.08742 1.10106 1.11701 1.12567 1.13380 1.13742 1.15904 1.16798 1.16986 1.18606 1.19376 1.20121 1.22167 1.25029 1.27474 1.27595 1.31110 1.32503 1.40931 1.46122 1.49394 1.53021 1.58759 1.70058 1.74611 22.25485 22.46520 22.48796 22.53980 22.55579 22.55698 22.59209 22.59401 22.62490 22.65223 22.65930 22.67275 22.67935 22.68976 22.69896 22.75901 31.52487 41.43644 41.52827 41.58207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.296401 -0.426895 -0.301414 -0.378479 -0.370955 -0.371487 -0.370954 -0.376392 -0.352309 -0.413448 -0.356044 -0.696214 0.141420 0.125600 0.149989 -0.328818 -0.308797 -0.225028 -0.227923 0.136750 0.187729 0.194293 0.183677 0.208346 0.187734 0.187198 0.236798 0.197261 0.187411 0.188580 0.206646 0.247860 0.194185 0.193595 0.371719 0.210125 0.209948 0.214219 0.292683 0.277163 0.239830 0.239942 0.390856 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 O O O N C C C C C C C C C C C C C C C C -0.296401 -0.036039 -0.301414 -0.006760 0.011067 0.020537 0.003978 0.057667 0.023682 0.041058 0.031736 -0.061921 0.141420 0.125600 0.149989 -0.036135 -0.031634 0.014803 0.012018 0.136750 0.00000 -2.44505940e-01 -1.36007881e+00 5.75865954e-01 2.37357747e+02 9.93837255e+00 1.99758216e+02 3.83792416e+01 -7.52877240e+00 1.44943028e+02 -17.7393 -4.8917 -4.0205 0.0008 0.0010 0.0010 8.3280 12.0715 31.8707 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7522 10.4563 31.6811 42.9557 45.0803 57.9383 65.6986 88.5964 99.5319 110.5373 137.2065 145.8187 147.0327 191.1302 215.4890 228.7372 236.0659 254.2568 296.1973 314.3258 335.4090 382.3056 394.6130 419.3919 446.6494 454.7376 469.4658 526.8009 549.6512 601.4217 613.9753 641.6079 679.4284 703.0300 720.2407 726.8757 746.8826 753.7430 781.1220 790.2939 795.8284 811.1970 839.1403 882.8474 886.6926 906.8274 914.1062 940.4668 989.7494 1000.4596 1001.5630 1012.5799 1013.1260 1025.4523 1046.4983 1061.3967 1069.1783 1073.5978 1081.0278 1100.5419 1120.0411 1137.8104 1153.9696 1160.1561 1181.0479 1189.9235 1215.5862 1230.5236 1256.5553 1266.4864 1272.3420 1273.9109 1278.3880 1287.9342 1291.5269 1294.4315 1317.0517 1320.6049 1340.9294 1348.6250 1351.2074 1362.5405 1373.5855 1387.8457 1416.4975 1447.6155 1458.1395 1461.1585 1463.0209 1468.0775 1468.6837 1476.0288 1476.2218 1483.3200 1488.2981 1554.8401 1561.0258 1577.9642 1607.1150 1622.6992 2948.9986 2949.8526 2952.9867 2959.3207 2966.7595 2971.6855 2974.5949 2983.8994 2992.8106 2999.0956 3004.8130 3020.5750 3035.5325 3048.3781 3068.2094 3070.7753 3071.7679 3138.7193 3156.7946 3170.1121 3186.4362 3311.6377 3523.4215 5.6649 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