Gaussian 09 GINC-KIMIK2064 CBGUSER 000206813 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.19529999999992 0 1 AuxInfo=1/0/N:19,17,18,14,15,16,12,11,10,7,9,4,13,6,5,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s2s4;s2s5;s1;s6s9;s5;s6;s8;s11s12;s13;s13;s15;s16;s17s18;s4;s4;s7;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8190.inp" -scrdir="/scratch/" chk=000206813.chk nprocshared=4 mem=3GB #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 000206813 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 3 4 9 7 8 5 6 7 20 21 8 11 10 12 22 23 13 10 24 25 14 26 14 27 15 16 28 17 29 18 30 19 31 19 32 33 1.4026 1.4712 1.4132 1.4674 1.2948 1.4159 1.4418 1.544 1.1125 1.1177 1.4838 1.3938 1.4396 1.4035 1.1174 1.1146 1.498 1.3818 1.0755 1.0712 1.4134 1.0927 1.3866 1.0881 1.4033 1.4016 1.0885 1.3967 1.0895 1.3982 1.0899 1.3994 1.0886 1.3981 1.0887 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 7 1 1 5 1 1 1 7 7 20 3 3 8 3 3 10 2 2 2 4 4 22 2 2 5 1 1 10 6 6 9 5 5 14 6 6 14 8 8 15 11 11 12 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 4 9 9 8 5 6 6 7 20 21 20 21 21 8 11 11 10 12 12 4 22 23 22 23 23 5 13 13 10 24 24 9 25 25 14 26 26 14 27 27 15 16 16 12 28 28 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 125.4272 108.8508 125.6181 123.3627 131.3471 106.915 121.7379 110.7579 109.7691 109.3348 110.1939 109.8654 106.8357 122.5968 116.4561 120.9441 107.2971 119.5537 133.1459 113.0474 105.7011 111.5878 109.0432 110.6534 106.4429 128.9017 115.2679 115.8303 109.1826 121.4677 129.3473 107.7478 125.0981 127.1541 122.2239 119.6081 118.1679 118.6307 119.9735 121.3956 119.534 120.2732 120.1897 121.393 118.5831 120.0239 119.7309 119.9805 120.2886 119.7279 119.877 120.3906 120.1662 119.8526 119.9812 120.1684 119.7943 120.0365 120.0143 119.9638 120.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 3 3 3 9 9 9 3 3 4 4 8 8 8 7 7 1 1 6 6 1 1 5 5 1 1 1 20 20 20 21 21 21 3 3 11 11 3 3 8 8 3 3 12 12 3 3 10 10 2 2 5 5 1 1 24 24 5 5 26 26 6 6 27 27 8 8 16 16 8 8 15 15 13 13 29 29 13 13 30 30 15 15 31 31 16 16 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 4 4 4 4 4 4 9 9 9 9 7 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 6 5 6 7 20 21 7 20 21 10 24 10 24 4 22 23 5 13 8 11 8 11 10 12 10 12 2 22 23 2 22 23 2 22 23 2 13 2 13 14 26 14 26 9 25 9 25 14 27 14 27 15 16 15 16 6 25 6 25 12 28 12 28 11 28 11 28 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 -2.9973 177.0822 -179.4553 0.6243 -39.3542 -161.2589 81.8515 136.5214 14.6167 -102.2729 -0.8647 179.639 -177.3142 3.1895 -60.0365 -179.2408 65.454 -1.267 178.7931 -0.0308 179.3404 179.8797 -0.7492 -0.1732 -179.5947 179.8971 0.4756 79.5715 -163.1721 -46.4206 -158.7731 -41.5167 75.2348 -41.3204 75.936 -167.3125 26.1466 -153.9138 -153.1969 26.7427 0.4162 -179.4638 179.7984 -0.0816 -0.3492 179.6452 178.9611 -1.0445 0.165 179.9779 -179.0779 0.7349 -121.5086 57.8555 58.5433 -122.0925 0.7405 -179.2537 -179.815 0.1907 0.2075 -179.8614 -179.9109 0.0203 -0.5007 179.5692 179.6892 -0.2409 179.7016 -0.2616 0.3368 -179.6263 -179.9381 -0.705 -0.5781 178.655 0.1069 -179.816 -179.9301 0.147 0.3769 -179.9552 -178.8522 0.8157 -0.3078 179.8967 179.615 -0.1805 0.0646 179.86 -179.6025 0.1929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9254 LenP2D= 30793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.44D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00762 0.00889 0.01269 0.01641 0.01693 0.01717 0.01811 0.01829 0.01935 0.01970 0.01987 0.02048 0.02057 0.02082 0.02091 0.02095 0.02102 0.02107 0.02108 0.02113 0.02129 0.02138 0.02192 0.02586 0.03074 0.04143 0.05316 0.05816 0.06748 0.09051 0.09279 0.11439 0.12729 0.15571 0.15946 0.15999 0.15999 0.16000 0.16000 0.16002 0.16008 0.16025 0.16090 0.17660 0.19892 0.22007 0.22051 0.22153 0.22835 0.23500 0.23668 0.24407 0.24799 0.24895 0.25394 0.26938 0.29719 0.31802 0.31898 0.32125 0.32352 0.33328 0.33942 0.34421 0.34779 0.34877 0.34917 0.34970 0.34980 0.34997 0.35021 0.35135 0.35913 0.36509 0.36785 0.37170 0.37682 0.40603 0.41704 0.41818 0.42108 0.42212 0.42646 0.43867 0.45590 0.45700 0.45795 0.45858 0.46830 0.47346 0.49375 0.65271 RFO step: Lambda=-1.67347827D-06. 1 2 3 0.00210717 0.00000463 0.00000000 0.00000294 0.00000256 0.00000256 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 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 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 2.64641 2.78013 2.65628 2.78975 2.49684 2.70091 2.73282 2.93311 2.08818 2.09136 2.83129 2.68855 2.73297 2.67659 2.08712 2.10045 2.84463 2.62862 2.05807 2.05642 2.68194 2.06775 2.66191 2.07018 2.68528 2.68481 2.06967 2.66955 2.06935 2.66401 2.06790 2.67124 2.07079 2.67551 2.07088 2.07094 2.18785 1.89972 2.18755 2.11260 2.27769 1.86893 2.13647 1.93258 1.88408 1.93691 1.92594 1.89720 1.88675 2.16609 2.01718 2.09991 1.87307 2.08771 2.32217 1.96866 1.86820 1.95952 1.89079 1.88976 1.88400 2.20896 2.00521 2.06901 1.91679 2.09789 2.26849 1.86619 2.21445 2.20249 2.14054 2.06720 2.07540 2.07118 2.10298 2.10899 2.12849 2.08123 2.07204 2.11218 2.07712 2.09386 2.10404 2.09031 2.08865 2.10680 2.06149 2.11484 2.09908 2.08874 2.09536 2.09787 2.09121 2.09410 2.08641 2.09818 2.09859 -0.14322 3.01368 3.12888 0.00260 -0.58869 -2.69864 1.51992 2.40135 0.29140 -1.77323 -0.00958 3.12671 -3.02069 0.11559 -1.14026 3.06497 1.00062 0.00463 -3.13672 -0.02535 3.11225 3.09890 -0.04668 0.00493 -3.11625 -3.12287 0.03914 1.42860 -2.78980 -0.75083 -2.76963 -0.70485 1.33412 -0.70340 1.36138 -2.88283 0.51461 -2.62722 -2.62281 0.51854 0.01702 -3.11445 -3.12840 0.02332 -0.01062 -3.14122 3.10669 -0.02391 0.00064 3.13387 -3.11429 0.01894 -2.50140 0.58197 0.64041 -2.55941 0.01245 -3.14004 -3.12316 0.00754 0.02102 -3.12848 -3.13074 0.00294 -0.02971 3.11987 3.12028 -0.01333 3.08977 -0.03090 0.00610 -3.11457 -3.10129 0.02869 -0.01602 3.11396 0.00764 -3.13032 3.12833 -0.00962 0.01223 -3.13098 -3.11739 0.02258 -0.01158 3.13419 3.12636 -0.01105 0.00171 3.13912 -3.13826 -0.00085 -0.00003 0.00008 -0.00008 0.00012 0.00005 0.00024 -0.00005 -0.00008 -0.00002 -0.00005 0.00039 0.00007 0.00008 0.00006 -0.00008 -0.00005 0.00024 0.00003 0.00009 0.00010 0.00008 -0.00005 0.00003 0.00006 0.00011 -0.00014 0.00002 0.00006 0.00004 0.00018 0.00002 0.00007 0.00004 0.00004 0.00003 0.00005 0.00013 0.00003 -0.00016 -0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00001 0.00006 -0.00002 0.00001 -0.00008 -0.00005 0.00013 0.00002 0.00001 -0.00003 0.00013 0.00001 -0.00012 -0.00007 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00003 -0.00006 0.00003 -0.00007 0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00005 0.00003 0.00002 0.00000 -0.00002 0.00004 -0.00006 0.00002 -0.00002 0.00006 -0.00004 -0.00007 0.00006 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00006 0.00003 0.00002 0.00005 0.00002 0.00001 -0.00005 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00016 0.00006 0.00004 0.00004 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00005 0.00000 0.00002 -0.00006 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00013 0.00005 -0.00011 0.00007 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00010 0.00009 -0.00006 -0.00007 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00023 -0.00005 -0.00007 -0.00005 0.00014 0.00001 0.00004 -0.00004 -0.00002 0.00004 0.00015 0.00002 0.00006 -0.00005 -0.00002 0.00010 0.00004 0.00005 0.00005 0.00002 -0.00002 0.00005 0.00002 0.00005 -0.00008 0.00003 0.00001 0.00006 0.00014 0.00003 0.00013 0.00002 0.00001 0.00003 0.00003 0.00001 0.00011 0.00014 0.00033 -0.00002 -0.00007 0.00010 0.00034 -0.00007 -0.00014 0.00001 -0.00012 -0.00003 0.00039 -0.00015 -0.00026 0.00002 0.00002 -0.00003 0.00055 -0.00034 -0.00032 -0.00001 0.00016 -0.00006 0.00059 -0.00036 -0.00025 -0.00006 -0.00002 0.00008 -0.00002 0.00005 -0.00004 0.00008 -0.00003 -0.00006 -0.00004 0.00004 0.00001 -0.00024 0.00014 0.00008 0.00003 -0.00003 0.00000 -0.00002 -0.00004 0.00007 -0.00004 0.00016 -0.00011 -0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00249 0.00184 0.00016 -0.00049 -0.00241 -0.00258 -0.00243 0.00028 0.00011 0.00027 0.00009 0.00019 -0.00222 -0.00212 0.00151 0.00142 0.00189 0.00099 -0.00282 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-0.00002 0.00006 -0.00004 0.00015 -0.00006 -0.00009 -0.00146 0.00062 -0.00017 0.00191 0.00142 0.00156 0.00147 0.00002 0.00016 0.00006 -0.00169 -0.00043 -0.00054 0.00072 -0.00123 -0.00151 -0.00172 0.00299 -0.00293 0.00238 0.00243 0.00002 0.00007 -0.00145 -0.00161 0.00043 0.00027 -0.00115 -0.00049 -0.00033 -0.00154 -0.00088 -0.00072 -0.00117 -0.00051 -0.00035 -0.00382 0.00229 -0.00387 0.00224 -0.00013 -0.00029 -0.00009 -0.00024 0.00044 0.00003 0.00064 0.00023 -0.00054 -0.00080 -0.00076 -0.00102 0.00458 0.00425 -0.00083 -0.00116 0.00074 0.00115 -0.00068 -0.00027 -0.00015 0.00038 0.00001 0.00054 0.00048 -0.00005 0.00074 0.00021 -0.00083 -0.00065 -0.00050 -0.00032 0.00062 0.00019 0.00028 -0.00014 0.00023 0.00083 0.00004 0.00064 0.00022 0.00017 0.00065 0.00061 0.00028 -0.00025 -0.00033 -0.00085 -0.00050 0.00003 -0.00045 0.00007 2.64641 2.78037 2.65613 2.79000 2.49680 2.70139 2.73277 2.93276 2.08815 2.09124 2.83226 2.68859 2.73313 2.67669 2.08692 2.10033 2.84522 2.62862 2.05828 2.05664 2.68210 2.06767 2.66191 2.07033 2.68542 2.68454 2.06971 2.66968 2.06945 2.66432 2.06797 2.67136 2.07088 2.67559 2.07094 2.07105 2.18853 1.89974 2.18669 2.11281 2.27783 1.86884 2.13638 1.93245 1.88378 1.93694 1.92605 1.89728 1.88696 2.16595 2.01716 2.10007 1.87320 2.08775 2.32200 1.96928 1.86857 1.95869 1.89053 1.88951 1.88437 2.20928 2.00525 2.06864 1.91694 2.09761 2.26863 1.86597 2.21458 2.20259 2.14055 2.06714 2.07545 2.07124 2.10295 2.10896 2.12814 2.08143 2.07216 2.11216 2.07718 2.09382 2.10413 2.09005 2.08881 2.10669 2.06186 2.11457 2.09884 2.08896 2.09538 2.09785 2.09128 2.09406 2.08656 2.09812 2.09850 -0.14468 3.01431 3.12871 0.00451 -0.58727 -2.69708 1.52138 2.40137 0.29155 -1.77317 -0.01126 3.12628 -3.02123 0.11631 -1.14149 3.06347 0.99890 0.00763 -3.13965 -0.02297 3.11469 3.09893 -0.04660 0.00349 -3.11786 -3.12244 0.03940 1.42745 -2.79029 -0.75116 -2.77117 -0.70573 1.33340 -0.70457 1.36088 -2.88318 0.51079 -2.62493 -2.62668 0.52078 0.01688 -3.11474 -3.12849 0.02308 -0.01018 -3.14119 3.10733 -0.02368 0.00010 3.13307 -3.11504 0.01793 -2.49682 0.58622 0.63958 -2.56057 0.01319 -3.13889 -3.12384 0.00727 0.02087 -3.12810 -3.13073 0.00348 -0.02922 3.11982 3.12102 -0.01312 3.08894 -0.03155 0.00560 -3.11489 -3.10067 0.02888 -0.01574 3.11381 0.00787 -3.12948 3.12837 -0.00898 0.01244 -3.13081 -3.11674 0.02319 -0.01130 3.13395 3.12603 -0.01190 0.00122 3.13915 -3.13872 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000062 0.008643 0.002108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.745741e-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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 3 4 9 7 8 5 6 7 20 21 8 11 10 12 22 23 13 10 24 25 14 26 14 27 15 16 28 17 29 18 30 19 31 19 32 33 1.4004 1.4712 1.4056 1.4763 1.3213 1.4293 1.4461 1.5521 1.105 1.1067 1.4983 1.4227 1.4462 1.4164 1.1045 1.1115 1.5053 1.391 1.0891 1.0882 1.4192 1.0942 1.4086 1.0955 1.421 1.4207 1.0952 1.4127 1.0951 1.4097 1.0943 1.4136 1.0958 1.4158 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 4 7 1 1 5 1 1 1 7 7 20 3 3 8 3 3 10 2 2 2 4 4 22 2 2 5 1 1 10 6 6 9 5 5 14 6 6 14 8 8 15 11 11 12 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 4 9 9 8 5 6 6 7 20 21 20 21 21 8 11 11 10 12 12 4 22 23 22 23 23 5 13 13 10 24 24 9 25 25 14 26 26 14 27 27 15 16 16 12 28 28 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 125.3547 108.8458 125.3372 121.0433 130.5018 107.0818 122.4106 110.7286 107.9499 110.9767 110.3483 108.7014 108.1027 124.1076 115.5759 120.316 107.319 119.6167 133.0507 112.7961 107.0398 112.272 108.3344 108.2751 107.9452 126.564 114.8903 118.5457 109.824 120.2001 129.9751 106.9247 126.8787 126.1933 122.644 118.4417 118.9118 118.6699 120.4919 120.8364 121.9533 119.2458 118.7189 121.0187 119.0104 119.9693 120.5523 119.766 119.6709 120.7107 118.1145 121.1714 120.2686 119.6757 120.0553 120.1992 119.8177 119.983 119.5424 120.217 120.2401 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 9 9 3 3 3 9 9 9 3 3 4 4 8 8 8 7 7 1 1 6 6 1 1 5 5 1 1 1 20 20 20 21 21 21 3 3 11 11 3 3 8 8 3 3 12 12 3 3 10 10 2 2 5 5 1 1 24 24 5 5 26 26 6 6 27 27 8 8 16 16 8 8 15 15 13 13 29 29 13 13 30 30 15 15 31 31 16 16 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 4 4 4 4 4 4 9 9 9 9 7 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 6 5 6 7 20 21 7 20 21 10 24 10 24 4 22 23 5 13 8 11 8 11 10 12 10 12 2 22 23 2 22 23 2 22 23 2 13 2 13 14 26 14 26 9 25 9 25 14 27 14 27 15 16 15 16 6 25 6 25 12 28 12 28 11 28 11 28 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 -8.2061 172.6713 179.2716 0.149 -33.7293 -154.6206 87.0848 137.5871 16.6957 -101.5988 -0.5486 179.1471 -173.0726 6.6231 -65.332 175.61 57.3313 0.2655 -179.7209 -1.4525 178.319 177.5541 -2.6744 0.2827 -178.5479 -178.9271 2.2423 81.8529 -159.8439 -43.0192 -158.6882 -40.385 76.4397 -40.3017 78.0016 -165.1738 29.4852 -150.5288 -150.2761 29.71 0.9751 -178.4448 -179.2441 1.3361 -0.6085 -179.9787 178.0003 -1.3699 0.0368 179.5575 -178.4354 1.0853 -143.3198 33.3444 36.6925 -146.6432 0.7132 -179.9111 -178.9436 0.4321 1.2043 -179.2488 -179.3784 0.1684 -1.7021 178.7553 178.7789 -0.7636 177.0309 -1.7704 0.3497 -178.4516 -177.6908 1.6438 -0.9179 178.4166 0.4375 -179.3538 179.24 -0.5514 0.7005 -179.392 -178.6135 1.294 -0.6634 179.5761 179.1272 -0.6333 0.0981 179.8586 -179.8092 -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 = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 232.19529999999992 AuxInfo=1/0/N:19,17,18,14,15,16,12,11,10,7,9,4,13,6,5,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s2s4;s2s5;s1;s6s9;s5;s6;s8;s11s12;s13;s13;s15;s16;s17s18;s4;s4;s7;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164218 0.000000 1.402632 3.105140 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15918 0.83102 0.82390 0.71635 0.97952 0.96766 1.13838 0.10387 0.06297 0.39680 1.15973 0.83030 0.88114 0.74512 1.05367 1.01088 0.86182 0.14119 0.08042 0.21986 1.17428 0.81374 0.75154 0.39461 0.93772 0.82722 0.84130 -0.02672 0.00167 0.19077 1.17432 0.81424 0.73512 0.64034 0.91687 0.79689 0.92241 0.14797 0.10507 0.14897 1.17426 0.81381 0.74911 0.39852 0.89576 0.92805 0.82195 -0.13587 -0.15940 0.20767 1.17430 0.81388 0.75251 0.42867 0.89513 0.92790 0.81008 -0.15111 -0.14181 0.20451 1.17430 0.81422 0.73218 0.65955 0.82175 0.93696 0.88795 0.11717 0.22828 0.12733 1.17440 0.81375 0.76843 0.42016 0.92235 0.88417 0.76852 0.03279 0.10768 0.20679 1.17438 0.81418 0.76268 0.44507 0.80814 0.96109 0.82687 0.07668 0.11579 0.24824 1.17427 0.81411 0.74224 0.53119 0.92723 0.90215 0.82882 0.16073 0.08736 0.26763 1.17435 0.81394 0.75123 0.57972 0.94318 0.91713 0.76576 0.16621 0.02969 0.23858 1.17435 0.81400 0.75214 0.55357 0.93280 0.93148 0.76645 0.17441 0.11223 0.23453 1.17433 0.81379 0.75457 0.43852 0.90521 0.79221 0.91656 -0.12379 0.17092 -0.20248 1.17435 0.81412 0.75112 0.51396 0.91200 0.93846 0.78290 -0.02254 0.15049 0.24147 1.17436 0.81396 0.75271 0.53628 0.93239 0.77566 0.92039 0.11625 0.22154 0.15117 1.17437 0.81398 0.75423 0.54011 0.91365 0.77547 0.93438 0.05253 0.22116 0.22536 1.17438 0.81412 0.75542 0.50807 0.91594 0.77628 0.93053 -0.01825 0.23501 0.13764 1.17438 0.81411 0.75529 0.51057 0.92563 0.77517 0.92144 0.08339 0.22190 0.04760 1.17439 0.81414 0.75542 0.52331 0.93387 0.77681 0.90920 0.13828 0.22813 -0.00915 0.51034 0.27723 0.50701 0.24766 0.51047 0.26178 0.50580 0.26809 0.51878 0.22179 0.52002 0.21551 0.51518 0.22658 0.51873 0.23253 0.51931 0.25229 0.51851 0.22654 0.51669 0.22699 0.51965 0.25005 0.51960 0.25093 0.51960 0.24988 -1.6781 0.3828 -0.2934 1.7461 -97.9440 -103.3992 -108.7179 -9.9335 0.6806 1.2732 5.4097 -0.0455 -5.3642 -9.9335 0.6806 1.2732 8.6722 -5.7979 2.3145 -44.9504 -7.0244 -7.6020 21.3756 4.3193 -1.9201 0.3218 -4305.2546 -1415.7978 -484.7689 -45.8042 22.0949 8.5081 -120.2766 -74.5110 -109.6374 -1015.4177 -864.3593 -356.2833 -5.9763 -14.7035 -3.0294 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 0 232.19529999999992 AuxInfo=1/0/N:19,17,18,14,15,16,12,11,10,7,9,4,13,6,5,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s2s4;s2s5;s1;s6s9;s5;s6;s8;s11s12;s13;s13;s15;s16;s17s18;s4;s4;s7;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195285 0.000000 1.400418 3.141446 0.000000 1.471183 2.522718 2.551439 0.000000 2.569799 2.519741 1.429260 3.186164 0.000000 2.289601 4.572848 1.446148 3.715424 2.519881 0.000000 2.487960 1.476271 2.944124 1.552138 2.975742 4.272691 0.000000 3.183920 1.321269 2.586334 3.096614 1.498255 3.914700 2.436570 0.000000 1.405642 4.590223 2.282263 2.555850 3.685869 2.279855 3.729495 4.538668 0.000000 2.288427 5.279511 2.329835 3.703275 3.698308 1.446226 4.632538 4.905373 1.391004 0.000000 3.772648 3.730875 2.413008 4.580077 1.422719 2.819865 4.303733 2.533935 4.635730 4.238219 0.000000 3.625522 5.328854 2.474274 4.978180 2.912676 1.416388 5.288448 4.410035 3.679227 2.625722 2.461464 0.000000 4.587552 2.384516 3.871471 4.467450 2.581899 5.053449 3.780990 1.505311 5.912798 6.171549 3.009042 5.265810 0.000000 4.183215 4.971521 2.806955 5.308921 2.493324 2.429975 5.280323 3.855165 4.642521 3.839110 1.419223 1.408622 4.402562 0.000000 5.163270 3.622628 4.300306 5.293991 3.079208 5.239353 4.925024 2.559149 6.352290 6.420357 3.106134 5.236480 1.420990 4.298652 0.000000 5.667282 2.843195 5.082917 5.277556 3.807073 6.323802 4.288959 2.524711 7.045438 7.410177 4.194007 6.538068 1.420738 5.603959 2.444970 0.000000 6.561322 4.777197 5.709064 6.612101 4.467205 6.596310 6.170538 3.851394 7.748865 7.797040 4.316390 6.469185 2.460822 5.421760 1.412666 2.821930 0.000000 6.964154 4.217348 6.317067 6.599951 4.993476 7.483174 5.675733 3.827201 8.325475 8.627848 5.149166 7.556326 2.459998 6.499273 2.823774 1.409735 2.444644 0.000000 7.353042 5.022662 6.585592 7.183021 5.266247 7.605925 6.492192 4.351731 8.639057 8.802972 5.204822 7.531882 2.847519 6.426301 2.450888 2.449455 1.413559 1.415818 0.000000 2.094628 3.441620 3.384441 1.105017 4.198186 4.320904 2.196131 4.156741 2.645750 3.966387 5.553940 5.666341 5.535833 6.162779 6.395649 6.257449 7.703243 7.590058 8.235289 0.000000 2.134217 2.630648 3.069589 1.106699 3.511334 4.267159 2.176111 3.181422 3.169155 4.295173 4.909621 5.482654 4.312125 5.731184 5.001517 5.119460 6.232370 6.330350 6.817939 1.790480 0.000000 3.399770 2.086808 4.028662 2.169663 4.050153 5.326032 1.104454 3.307125 4.513962 5.551580 5.356198 6.374878 4.463634 6.367040 5.692458 4.686598 6.832077 6.020774 6.979028 2.394485 2.612164 0.000000 2.597465 2.158388 2.833759 2.174068 2.939708 3.968042 1.111510 2.780858 3.659740 4.368838 4.081933 4.887518 4.185783 4.910654 5.335676 4.705381 6.614095 6.114735 6.949309 2.625928 3.072357 1.792135 0.000000 2.168420 5.181862 3.305346 2.818986 4.663781 3.350912 4.142860 5.341994 1.089085 2.251119 5.694894 4.731425 6.732505 5.730340 7.225742 7.792963 8.607058 9.088234 9.455233 2.487402 3.360832 4.715778 4.159203 0.000000 3.338275 6.364920 3.386307 4.704196 4.708136 2.272602 5.673663 5.971029 2.215133 1.088211 5.078024 3.070675 7.203570 4.434512 7.371830 8.462404 8.722360 9.658831 9.779896 4.831773 5.281286 6.554271 5.354576 2.733648 0.000000 4.705157 3.963222 3.409653 5.316161 2.168932 3.913768 4.809304 2.720489 5.674054 5.331124 1.094207 3.440651 2.664440 2.170955 2.673151 3.658353 3.659536 4.423590 4.428751 6.332253 5.561592 5.777206 4.633778 6.714204 6.168151 0.000000 4.475792 6.411027 3.473450 5.892659 4.008118 2.186533 6.292871 5.505249 4.237779 2.961732 3.456858 1.095495 6.325231 2.183189 6.204262 7.598275 7.374375 8.574832 8.481449 6.482013 6.414580 7.363030 5.837829 5.204050 3.012011 4.345240 0.000000 5.277257 5.879706 3.901680 6.391907 3.468969 3.427359 6.283224 4.706753 5.684139 4.774295 2.172866 2.173719 5.015154 1.095224 4.752702 6.125684 5.675994 6.859484 6.667111 7.249870 6.797977 7.353530 5.872352 6.766990 5.230381 2.479382 2.517308 0.000000 4.744783 3.952926 3.812986 5.128168 2.800250 4.556009 5.049082 2.780753 5.783835 5.718710 2.737303 4.507822 2.182519 3.698172 1.095052 3.439801 2.174003 3.918702 3.439911 6.222560 4.840530 5.934951 5.419964 6.689069 6.604398 2.591865 5.416252 4.187938 0.000000 5.645334 2.550728 5.223065 5.068141 4.064666 6.532265 3.852376 2.694630 7.037760 7.522449 4.625347 6.870456 2.163610 6.031102 3.427746 1.094286 3.915859 2.186726 3.448442 5.938430 5.027485 4.055555 4.227078 7.708321 8.590840 4.201431 7.945415 6.619961 4.332461 0.000000 7.176844 5.726233 6.281966 7.353651 5.133055 7.009376 7.067262 4.730982 8.263301 8.203613 4.831256 6.766793 3.450077 5.738356 2.174683 3.917671 1.095812 3.439654 2.179573 8.447120 6.922762 7.777539 7.509133 9.134282 9.057114 4.209736 7.574473 5.873360 2.497279 5.011475 0.000000 7.825573 4.885418 7.244422 7.338468 5.933236 8.446252 6.290020 4.697448 9.209380 9.570256 6.109914 8.536905 3.449961 7.465258 3.919632 2.173621 3.438893 1.095865 2.180874 8.267500 7.084645 6.480899 6.716067 9.932015 10.614302 5.353909 9.559536 7.798400 5.014563 2.521179 4.347373 0.000000 8.432266 6.088871 7.655911 8.252570 6.337064 8.637206 7.562769 5.447541 9.707148 9.847719 6.191983 8.496936 3.943409 7.350913 3.444314 3.442889 2.181375 2.183658 1.095894 9.298537 7.845818 8.007210 8.028491 10.521234 10.807607 5.360677 9.408832 7.495064 4.344633 4.357545 2.513941 2.515391 0.000000 0.7626291 0.2671837 0.2137280 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9226 LenP2D= 30631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.87D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -764.406942271234 -764.462563782979 -0.055621511745 -764.590259097787 -0.127695314808 -764.230730282825 0.359528814962 -764.628854292922 -0.398124010097 -764.662096396727 -0.033242103804 -764.662886672167 -0.000790275441 -764.662917767312 -0.000031095145 -764.662924295383 -0.000006528071 -764.662926613798 -0.000002318415 -764.662992388024 -0.000065774226 -764.662992751502 -0.000000363478 -764.662992557681 0.000000193821 -764.662992821861 -0.000000264180 -764.662992825795 -0.000000003934 -764.662992826115 -0.000000000320 -764.662992826139 -0.000000000023 -764.662992826162 -0.000000000023 -764.662992826 18 7.613563740560e+02 -4.405552887127e+03 1.565089873285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60222753e-01 1.50587056e-01 -1.15449431e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004969178 0.001736570 0.000636880 0.002745148 0.019641201 0.007864887 -0.013423657 0.001951961 -0.001472397 -0.002148382 0.003399867 -0.005562513 -0.003852915 0.020462008 -0.000042582 -0.001110836 0.010881414 -0.000225368 0.003790334 0.010153064 0.006948161 0.006829693 -0.015530675 -0.004969745 0.012279920 -0.002609596 0.001486042 0.004011750 -0.004023488 0.000560005 0.007832689 -0.017499756 0.000151108 -0.011862740 -0.002512671 -0.002876276 -0.010321089 0.002137430 0.003432311 0.012196194 -0.007643157 0.003262588 -0.003713911 -0.002468350 -0.004088352 0.000053065 0.003593461 0.006237295 0.002696707 -0.002262638 -0.010044221 0.006451128 0.001132199 0.008027286 0.010044426 -0.003044308 -0.002870274 0.000885571 -0.005858140 -0.000332290 -0.000476524 -0.000490785 0.006804103 -0.003868876 -0.005610406 -0.003037167 -0.001824308 -0.000474183 -0.004155669 -0.004461281 0.008724548 -0.000603563 -0.012188195 -0.003897402 -0.002448037 0.001430763 0.001245268 -0.000144905 -0.002859422 -0.004355439 -0.000721058 0.001230488 -0.004529425 0.000464649 -0.003181358 -0.000586174 -0.002495847 -0.002139608 0.001201656 0.002509370 0.001419538 -0.001261112 -0.004669061 0.003605201 -0.000095778 0.003459646 0.004899666 -0.001507162 -0.001085004 0.020462008 0.006208902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.670831781444 -764.671035717404 -0.000203935960 -764.671029650614 0.000006066790 -764.671037444319 -0.000007793706 -764.671124730778 -0.000087286459 -764.671124349520 0.000000381258 -764.671125103671 -0.000000754151 -764.671125260654 -0.000000156984 -764.671125295957 -0.000000035302 -764.671125296940 -0.000000000983 -764.671125297060 -0.000000000120 -764.671125297099 -0.000000000039 -764.671125297074 0.000000000025 -764.671125297 13 7.607517569805e+02 -4.384431971573e+03 1.554875559091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.052582 -13.985081 -9.950995 -9.949756 -9.942430 -9.935791 -9.929815 -9.921161 -9.912220 -9.909272 -9.908212 -9.905573 -9.904746 -9.904212 -9.903645 -9.902963 -9.901321 -9.899102 -9.896476 -0.912190 -0.842351 -0.778960 -0.769845 -0.732025 -0.709518 -0.679416 -0.671283 -0.659683 -0.646076 -0.612504 -0.561176 -0.551809 -0.541258 -0.536314 -0.518574 -0.498656 -0.467571 -0.457410 -0.438853 -0.432392 -0.423123 -0.413016 -0.399099 -0.395286 -0.389837 -0.383865 -0.376331 -0.369129 -0.360182 -0.352107 -0.349890 -0.342805 -0.324480 -0.320219 -0.315033 -0.298623 -0.296475 -0.293465 -0.277750 -0.243456 -0.223448 -0.212354 -0.205226 -0.194909 -0.181311 -0.080824 -0.046732 -0.033746 -0.015999 -0.000719 0.031381 0.083688 0.085118 0.097554 0.100292 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15917 0.83102 0.82499 0.70949 0.98885 0.97187 1.12857 0.10821 0.06730 0.38184 1.15979 0.83026 0.88176 0.77635 1.03787 0.99834 0.86505 0.15120 0.11351 0.21860 1.17430 0.81375 0.75089 0.41247 0.93270 0.82249 0.84248 -0.03881 0.00219 0.18402 1.17431 0.81423 0.73644 0.63190 0.92239 0.80470 0.91278 0.14492 0.10526 0.14822 1.17430 0.81385 0.74451 0.44282 0.88674 0.91626 0.81811 -0.14051 -0.14006 0.20903 1.17432 0.81390 0.75170 0.44373 0.88750 0.92349 0.81138 -0.14462 -0.13586 0.19578 1.17430 0.81422 0.73262 0.66233 0.81848 0.94514 0.88254 0.11451 0.23016 0.12845 1.17445 0.81378 0.76746 0.43335 0.91266 0.86709 0.76994 0.00538 0.09576 0.19426 1.17439 0.81419 0.76272 0.44829 0.80447 0.96043 0.82385 0.07497 0.11880 0.24295 1.17429 0.81414 0.74018 0.54644 0.92022 0.89148 0.83186 0.16402 0.07742 0.26705 1.17439 0.81396 0.75085 0.58806 0.93642 0.90631 0.76507 0.17414 0.03350 0.24500 1.17439 0.81403 0.75137 0.57249 0.92004 0.92332 0.76573 0.17004 0.10440 0.23661 1.17437 0.81384 0.75234 0.46969 0.89974 0.82205 0.87379 -0.11801 0.10742 -0.11692 1.17438 0.81416 0.75066 0.52641 0.89996 0.93413 0.78222 -0.01257 0.14953 0.23942 1.17439 0.81396 0.75269 0.56125 0.93514 0.79828 0.87550 0.11215 0.21003 0.15102 1.17440 0.81398 0.75483 0.56228 0.91476 0.79975 0.88989 0.03861 0.20408 0.23327 1.17441 0.81414 0.75453 0.52124 0.91321 0.80788 0.88528 -0.02678 0.22373 0.16727 1.17441 0.81413 0.75434 0.52840 0.92920 0.80317 0.87357 0.08387 0.18484 0.08713 1.17443 0.81415 0.75614 0.53607 0.93573 0.79773 0.86462 0.13035 0.17703 0.05455 0.51393 0.27498 0.51100 0.23798 0.51515 0.25386 0.50766 0.26812 0.51347 0.23552 0.51223 0.23128 0.51484 0.22150 0.51533 0.24018 0.51603 0.25809 0.51543 0.22186 0.51210 0.22294 0.51620 0.25700 0.51612 0.25824 0.51605 0.25607 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.171310 -0.032737 0.103511 -0.395158 0.274947 0.278666 -0.502753 -0.034111 -0.225057 -0.427090 -0.387696 -0.432409 0.321691 -0.258293 -0.384415 -0.385856 -0.234918 -0.233050 -0.240807 0.211089 0.251030 0.230989 0.224214 0.251013 0.256488 0.263664 0.244488 0.225881 0.262710 0.264958 0.226805 0.225634 0.227883 0.00000 -6.07737703e-01 1.80034863e-01 -8.92446505e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5447 0.4576 -0.2268 1.6270 -96.8433 -101.8580 -111.1007 -8.3916 0.0750 3.7586 6.4241 1.4093 -7.8334 -8.3916 0.0750 3.7586 17.0729 -6.1783 6.8596 -39.5193 2.9938 -10.0978 13.4542 2.9638 -1.1894 4.7648 -4406.9575 -1435.2071 -502.8041 -19.7150 7.2431 -18.7056 -165.5386 -92.5007 -160.3190 -1027.9769 -911.0102 -346.3467 11.5517 -19.3754 -10.5143 0 -764.6711253 4.464E-9 1.139E-4 4.7761284,1.047779,-5.8239074,-6.2389215,0.0557505,2.7944297 C01 [X(C17H14N2)] -0.6077377 0.1800349 -0.0892447 @ 0.000099186 -0.000192583 -0.000160860 0.000081772 -0.000023030 -0.000073907 -0.000345621 0.000022413 0.000110589 -0.000069032 0.000264063 0.000082705 0.000055406 -0.000244215 -0.000214936 0.000103410 0.000116776 0.000080204 -0.000113746 0.000206511 -0.000081202 0.000028927 0.000140526 0.000606275 0.000105320 -0.000028872 0.000130241 -0.000026924 -0.000003912 -0.000078758 0.000058082 -0.000052131 -0.000020005 0.000027023 -0.000007665 -0.000024957 0.000313007 0.000088937 -0.000004571 -0.000019472 -0.000031120 -0.000041639 0.000041081 -0.000000129 -0.000043748 -0.000336811 -0.000046877 -0.000053872 -0.000010766 -0.000112547 -0.000079309 0.000156492 -0.000000230 -0.000008238 -0.000031824 0.000074676 0.000015182 -0.000019288 -0.000052250 0.000007453 -0.000023416 -0.000032357 0.000036797 -0.000029362 -0.000049047 -0.000071641 0.000075576 -0.000054589 -0.000075633 -0.000019607 0.000099304 -0.000007108 -0.000089986 -0.000025468 -0.000031215 -0.000039798 0.000018560 -0.000011857 -0.000047809 -0.000046912 0.000022287 -0.000005969 -0.000019692 0.000003559 -0.000059495 -0.000016216 0.000004494 0.000047385 0.000027855 0.000018528 0.000026734 0.000013284 -0.000048444 0.000022872 -0.000011697 0.000019476 0.000046650 -0.000021365 -0.000005891 232.19529999999992 AuxInfo=1/0/N:19,17,18,14,15,16,12,11,10,7,9,4,13,6,5,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s2s4;s2s5;s1;s6s9;s5;s6;s8;s11s12;s13;s13;s15;s16;s17s18;s4;s4;s7;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000206813 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:19,17,18,14,15,16,12,11,10,7,9,4,13,6,5,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s2s4;s2s5;s1;s6s9;s5;s6;s8;s11s12;s13;s13;s15;s16;s17s18;s4;s4;s7;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31060.inp" -scrdir="/scratch/" chk=000206813-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 000206813 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000657 0.000122 0.013317 0.004166 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.336069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.1335144209 218 512 218 65 65 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 33 33 33 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 0 232.19529999999992 AuxInfo=1/0/N:19,17,18,14,15,16,12,11,10,7,9,4,13,6,5,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s2s4;s2s5;s1;s6s9;s5;s6;s8;s11s12;s13;s13;s15;s16;s17s18;s4;s4;s7;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195284 0.000000 1.400418 3.141446 0.000000 1.471183 2.522718 2.551439 0.000000 2.569799 2.519741 1.429260 3.186164 0.000000 2.289601 4.572848 1.446148 3.715424 2.519880 0.000000 2.487960 1.476270 2.944124 1.552137 2.975743 4.272691 0.000000 3.183920 1.321269 2.586334 3.096614 1.498255 3.914699 2.436570 0.000000 1.405642 4.590223 2.282264 2.555850 3.685870 2.279856 3.729495 4.538668 0.000000 2.288427 5.279510 2.329835 3.703274 3.698308 1.446226 4.632538 4.905373 1.391004 0.000000 3.772648 3.730875 2.413008 4.580077 1.422719 2.819865 4.303733 2.533935 4.635730 4.238219 0.000000 3.625523 5.328854 2.474274 4.978180 2.912676 1.416389 5.288449 4.410035 3.679228 2.625722 2.461464 0.000000 4.587551 2.384516 3.871471 4.467450 2.581899 5.053449 3.780990 1.505311 5.912798 6.171549 3.009042 5.265811 0.000000 4.183214 4.971521 2.806954 5.308920 2.493323 2.429974 5.280323 3.855165 4.642521 3.839110 1.419223 1.408621 4.402563 0.000000 5.163269 3.622628 4.300306 5.293991 3.079208 5.239353 4.925025 2.559149 6.352291 6.420357 3.106134 5.236480 1.420990 4.298652 0.000000 5.667281 2.843195 5.082917 5.277555 3.807072 6.323802 4.288958 2.524711 7.045438 7.410176 4.194007 6.538068 1.420737 5.603959 2.444970 0.000000 6.561322 4.777198 5.709065 6.612102 4.467205 6.596310 6.170539 3.851394 7.748866 7.797040 4.316391 6.469185 2.460822 5.421760 1.412666 2.821930 0.000000 6.964154 4.217348 6.317068 6.599951 4.993476 7.483174 5.675733 3.827202 8.325476 8.627848 5.149166 7.556327 2.459998 6.499273 2.823774 1.409736 2.444644 0.000000 7.353041 5.022662 6.585592 7.183021 5.266247 7.605924 6.492192 4.351731 8.639057 8.802971 5.204822 7.531882 2.847519 6.426301 2.450888 2.449455 1.413559 1.415818 0.000000 2.094628 3.441621 3.384442 1.105018 4.198187 4.320904 2.196131 4.156742 2.645750 3.966387 5.553940 5.666341 5.535833 6.162779 6.395650 6.257449 7.703244 7.590059 8.235289 0.000000 2.134217 2.630648 3.069590 1.106700 3.511335 4.267160 2.176111 3.181422 3.169156 4.295173 4.909622 5.482655 4.312124 5.731184 5.001517 5.119460 6.232370 6.330350 6.817939 1.790481 0.000000 3.399770 2.086808 4.028663 2.169664 4.050153 5.326032 1.104455 3.307126 4.513962 5.551580 5.356198 6.374878 4.463634 6.367040 5.692458 4.686598 6.832078 6.020775 6.979028 2.394486 2.612165 0.000000 2.597465 2.158388 2.833758 2.174067 2.939708 3.968041 1.111511 2.780858 3.659740 4.368837 4.081933 4.887518 4.185783 4.910653 5.335676 4.705381 6.614095 6.114735 6.949309 2.625928 3.072357 1.792136 0.000000 2.168420 5.181861 3.305346 2.818986 4.663781 3.350912 4.142860 5.341993 1.089084 2.251118 5.694894 4.731425 6.732504 5.730340 7.225742 7.792962 8.607058 9.088234 9.455233 2.487402 3.360832 4.715779 4.159203 0.000000 3.338275 6.364920 3.386307 4.704196 4.708136 2.272602 5.673663 5.971028 2.215133 1.088211 5.078024 3.070674 7.203570 4.434511 7.371829 8.462404 8.722360 9.658831 9.779896 4.831773 5.281287 6.554271 5.354576 2.733648 0.000000 4.705157 3.963223 3.409652 5.316161 2.168932 3.913767 4.809304 2.720489 5.674054 5.331124 1.094207 3.440651 2.664440 2.170955 2.673151 3.658353 3.659536 4.423591 4.428751 6.332253 5.561592 5.777207 4.633778 6.714203 6.168150 0.000000 4.475792 6.411027 3.473450 5.892659 4.008117 2.186533 6.292871 5.505249 4.237779 2.961731 3.456858 1.095494 6.325231 2.183188 6.204262 7.598275 7.374375 8.574833 8.481449 6.482013 6.414580 7.363031 5.837828 5.204050 3.012010 4.345240 0.000000 5.277257 5.879707 3.901680 6.391908 3.468969 3.427359 6.283224 4.706753 5.684140 4.774295 2.172866 2.173720 5.015154 1.095224 4.752702 6.125684 5.675994 6.859484 6.667110 7.249871 6.797978 7.353530 5.872353 6.766991 5.230381 2.479381 2.517309 0.000000 4.744782 3.952926 3.812986 5.128168 2.800250 4.556008 5.049082 2.780753 5.783835 5.718709 2.737303 4.507822 2.182519 3.698173 1.095052 3.439801 2.174004 3.918702 3.439911 6.222561 4.840530 5.934952 5.419964 6.689068 6.604397 2.591865 5.416252 4.187938 0.000000 5.645333 2.550728 5.223065 5.068141 4.064666 6.532265 3.852376 2.694630 7.037760 7.522448 4.625346 6.870456 2.163610 6.031102 3.427745 1.094286 3.915858 2.186726 3.448441 5.938431 5.027485 4.055555 4.227078 7.708321 8.590839 4.201431 7.945415 6.619961 4.332461 0.000000 7.176843 5.726233 6.281966 7.353651 5.133055 7.009375 7.067262 4.730982 8.263301 8.203613 4.831256 6.766793 3.450077 5.738357 2.174683 3.917672 1.095813 3.439654 2.179573 8.447120 6.922761 7.777540 7.509133 9.134282 9.057113 4.209736 7.574473 5.873360 2.497279 5.011475 0.000000 7.825573 4.885418 7.244423 7.338468 5.933236 8.446252 6.290020 4.697449 9.209380 9.570256 6.109914 8.536905 3.449961 7.465258 3.919632 2.173622 3.438894 1.095865 2.180874 8.267501 7.084645 6.480899 6.716067 9.932015 10.614302 5.353910 9.559536 7.798401 5.014563 2.521179 4.347374 0.000000 8.432266 6.088872 7.655912 8.252571 6.337065 8.637206 7.562769 5.447542 9.707149 9.847719 6.191983 8.496936 3.943410 7.350914 3.444315 3.442890 2.181375 2.183658 1.095895 9.298538 7.845818 8.007210 8.028491 10.521234 10.807607 5.360677 9.408833 7.495064 4.344634 4.357545 2.513942 2.515392 0.000000 C17H14N2 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 0 232.19529999999992 AuxInfo=1/0/N:19,17,18,14,15,16,12,11,10,7,9,4,13,6,5,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s2s4;s2s5;s1;s6s9;s5;s6;s8;s11s12;s13;s13;s15;s16;s17s18;s4;s4;s7;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7626291 0.2671837 0.2137280 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= 10153 NPrTT= 52444 LenC2= 9226 LenP2D= 30631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.87D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -764.433333409204 -764.481768584131 -0.048435174927 -764.596412415120 -0.114643830989 -764.293662793510 0.302749621610 -764.644807036354 -0.351144242844 -764.670002467867 -0.025195431514 -764.670954185962 -0.000951718095 -764.671009921993 -0.000055736030 -764.671012471604 -0.000002549612 -764.671015319486 -0.000002847882 -764.671181631163 -0.000166311677 -764.671181956325 -0.000000325162 -764.671181765616 0.000000190710 -764.671182052058 -0.000000286443 -764.671182061607 -0.000000009549 -764.671182062237 -0.000000000630 -764.671182062347 -0.000000000110 -764.671182062367 -0.000000000020 -764.671182062351 0.000000000016 -764.671182062 19 7.607513714824e+02 -4.384431209790e+03 1.554875141824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185707. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 6.27D+02 1.33D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 2.10D+02 2.12D+00. 99 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 9.84D-01 8.30D-02. 99 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 4.06D-04 1.25D-03. 75 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 8.23D-08 2.52D-05. 12 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 8.75D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 2.55D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.278 5.869 209.617 -11.256 4.134 111.063 487.726 16.434 485.649 -35.997 11.617 203.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2679.200S 2017-11-14T11:14:54.000+01:00 -14.05259 -13.98509 -9.95100 -9.94977 -9.94244 -9.93580 -9.92982 -9.92118 -9.91222 -9.90928 -9.90822 -9.90558 -9.90476 -9.90421 -9.90365 -9.90296 -9.90133 -9.89910 -9.89648 -0.91219 -0.84236 -0.77896 -0.76984 -0.73203 -0.70952 -0.67942 -0.67129 -0.65968 -0.64608 -0.61251 -0.56118 -0.55181 -0.54126 -0.53632 -0.51857 -0.49866 -0.46757 -0.45741 -0.43886 -0.43240 -0.42312 -0.41302 -0.39910 -0.39529 -0.38984 -0.38387 -0.37633 -0.36914 -0.36018 -0.35211 -0.34989 -0.34281 -0.32448 -0.32022 -0.31504 -0.29863 -0.29648 -0.29347 -0.27775 -0.24346 -0.22345 -0.21236 -0.20522 -0.19491 -0.18131 -0.08083 -0.04674 -0.03375 -0.01600 -0.00072 0.03138 0.08368 0.08510 0.09755 0.10029 0.10213 0.10934 0.11353 0.11498 0.12703 0.13273 0.13449 0.14250 0.14846 0.14989 0.15873 0.16249 0.16407 0.17953 0.18252 0.18854 0.19643 0.20810 0.21308 0.21862 0.22464 0.22979 0.23821 0.24256 0.25604 0.26028 0.26933 0.27260 0.27680 0.28430 0.28994 0.29556 0.30680 0.31663 0.32004 0.33412 0.33657 0.33820 0.34498 0.34807 0.35313 0.36130 0.36425 0.37236 0.37574 0.38077 0.38231 0.38782 0.39252 0.39554 0.40108 0.40375 0.41075 0.41719 0.42201 0.42611 0.43449 0.44295 0.44718 0.45757 0.46410 0.48445 0.49265 0.50097 0.51266 0.51736 0.52871 0.54863 0.55415 0.55984 0.58169 0.59473 0.60674 0.61600 0.62587 0.63453 0.64004 0.65043 0.66408 0.67346 0.68742 0.70060 0.71582 0.72550 0.73365 0.74037 0.77738 0.81026 0.84573 0.87589 0.88052 0.91134 0.91388 0.91461 0.92824 0.94889 0.95191 0.96928 0.97415 0.98307 0.99189 1.00994 1.05545 1.06853 1.07577 1.09694 1.11341 1.12654 1.15569 1.15978 1.16669 1.17887 1.19993 1.23865 1.26463 1.27069 1.28676 1.33298 1.34814 1.36517 1.45392 1.48857 1.49670 1.55526 22.27952 22.42628 22.48056 22.51339 22.55068 22.56111 22.57418 22.60203 22.61646 22.63736 22.66641 22.68652 22.70484 22.72562 22.73995 22.78112 22.79617 31.52183 31.57666 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.171292 -0.032751 0.103367 -0.395179 0.275141 0.278531 -0.502704 -0.034266 -0.224925 -0.427008 -0.387610 -0.432395 0.321579 -0.258200 -0.384342 -0.385938 -0.234876 -0.233024 -0.240826 0.211058 0.251043 0.230991 0.224214 0.250906 0.256461 0.263684 0.244523 0.225835 0.262723 0.264967 0.226793 0.225628 0.227891 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 N N C C C C C C C C C C C C C C C C C -0.171292 -0.032751 0.103367 0.066922 0.275141 0.278531 -0.047499 -0.034266 0.025980 -0.170547 -0.123926 -0.187872 0.321579 -0.032364 -0.121619 -0.120970 -0.008083 -0.007396 -0.012935 0.00000 -6.12365964e-01 -1.42724836e-01 1.18761883e-01 2.74278326e+02 5.86883521e+00 2.09616992e+02 -1.12557045e+01 4.13413340e+00 1.11062865e+02 -0.0007 -0.0004 -0.0003 3.9290 6.5586 10.8985 43.8626 66.6112 81.6655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.8532 66.6080 81.6637 128.1794 145.4349 212.8424 231.5273 247.3322 267.7770 280.0920 344.8450 373.6605 408.8547 411.7835 461.4218 471.3671 523.0573 532.4820 574.2838 584.7127 604.7381 616.7682 625.9191 655.2914 695.6456 696.6778 704.4684 735.4376 758.3919 778.1215 802.6927 817.2202 855.9630 858.8198 871.8918 888.4403 919.9636 936.9118 945.2333 974.0305 985.1300 989.5617 997.6678 1001.4593 1026.1123 1046.9653 1052.9801 1068.3712 1070.1744 1087.1191 1110.9439 1166.0973 1171.5556 1175.9096 1188.8409 1211.6902 1236.6220 1242.9446 1280.7930 1315.3072 1316.3541 1321.3127 1344.0931 1356.1009 1366.8847 1380.3391 1408.2839 1432.6382 1441.8263 1464.1746 1468.3229 1479.6597 1489.4158 1517.4440 1552.4383 1582.1607 1588.6504 1608.0892 1610.4814 2956.4366 2994.9559 3046.7654 3057.1568 3124.0019 3131.4979 3134.5901 3148.0964 3149.6392 3159.1595 3166.3474 3169.2898 3209.3261 3235.5470 4.4952 4.2462 4.5369 3.5886 4.1500 4.4573 3.8442 5.2920 3.9836 3.5477 3.4580 4.6755 3.0734 4.2537 4.9391 4.3199 3.9734 3.9197 3.6378 3.6700 4.0168 6.0599 5.0523 5.5809 4.6365 4.2137 1.6369 1.5098 1.6752 2.1285 3.8292 2.4673 1.3503 1.2796 3.1572 4.1298 1.4259 1.5068 2.3482 1.3372 1.3721 5.9353 1.3703 3.1230 2.4319 2.0760 2.3699 2.2218 1.9351 1.7495 1.9142 1.4403 1.0550 1.3260 1.1182 1.5772 1.6241 1.5863 2.6188 1.8128 1.4640 1.7258 1.6383 2.7656 2.1316 8.0243 3.0490 2.2503 3.3767 1.3887 1.3932 2.2794 1.8130 4.5746 6.5416 6.4844 6.5238 6.8588 6.6059 1.0668 1.0600 1.0977 1.1019 1.0847 1.0862 1.0885 1.0930 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