Gaussian 09 GINC-KIMIK2124 CBGUSER 000092319 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.19929999999988 0 1 AuxInfo=1/0/N:10,6,4,2,3,7,8,16,17,11,12,14,15,19,5,18,9,13,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:38N1CCCC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;;s6;s7s9;s8s9;s9;s13;s13;s14;s15;s16s17;s1s18;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16391.inp" -scrdir="/scratch/" chk=000092319.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092319 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 3 4 20 21 5 22 23 6 24 25 7 8 10 26 27 11 28 12 29 11 12 13 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 19 1.1621 1.5329 1.5319 1.0975 1.0977 1.5081 1.0979 1.0981 1.5291 1.0966 1.0967 1.3866 1.3867 1.5205 1.0961 1.0963 1.3949 1.0863 1.395 1.0863 1.3949 1.3947 1.4471 1.0947 1.0944 1.0947 1.0865 1.0864 1.3947 1.3947 1.3949 1.0865 1.395 1.0866 1.395 1.0875 1.3948 1.0875 1.4288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 7 4 4 4 10 10 26 5 5 11 5 5 12 11 11 12 6 6 6 30 30 31 7 7 9 8 8 9 9 9 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 8 8 10 26 27 26 27 27 11 28 28 12 29 29 12 13 13 30 31 32 31 32 32 9 33 33 9 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 19 19 113.0281 109.3871 109.2872 109.4136 109.1015 106.4074 113.8242 109.5262 109.5396 109.3244 109.0044 105.269 111.2141 109.5573 109.4062 109.7563 109.6227 107.196 119.4057 119.3992 121.1951 111.48 109.848 109.8916 109.2395 109.0432 107.2374 119.3979 121.1009 119.4988 119.4013 121.1044 119.4936 120.0015 119.9908 120.0077 111.0085 110.2613 110.9825 108.0859 108.3042 108.0928 120.0031 117.3675 122.6019 120.001 117.3521 122.6206 120.0188 119.9558 120.0254 119.9857 122.6117 117.3759 119.9892 122.624 117.3595 120.0036 119.174 120.8212 120.0008 119.1706 120.8272 119.9953 120.0199 119.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 1 1 19 19 18 18 38 38 -1 -2 179.992 estimate D2E/DX2|estimate D2E/DX2 179.9842 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 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 22 22 23 23 2 2 2 24 24 24 25 25 25 3 3 8 8 3 3 7 7 4 4 4 26 26 26 27 27 27 5 5 28 28 5 5 29 29 12 12 13 13 11 11 13 13 11 11 12 12 9 9 15 15 9 9 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 8 7 8 7 8 10 26 27 10 26 27 10 26 27 11 28 11 28 12 29 12 29 30 31 32 30 31 32 30 31 32 9 33 9 33 9 34 9 34 7 33 7 33 8 34 8 34 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 19 17 19 16 19 16 19 -176.8834 60.4054 -54.5779 60.9453 -61.7659 -176.7492 -55.1839 -177.895 67.1217 178.9526 -59.535 57.7092 -58.891 62.6215 179.8657 57.1485 178.6609 -64.0948 89.9619 -90.0043 -147.2164 32.8175 -32.6379 147.3959 -178.4132 60.3538 -57.3981 60.1906 -61.0424 -178.7943 -57.2966 -178.5296 63.7184 -179.9653 -0.5242 0.0003 179.4414 179.9815 -0.3171 0.016 179.7174 60.3348 -179.9132 -60.1694 -178.0785 -58.3265 61.4173 -61.1743 58.5778 178.3216 -0.0151 178.1275 -179.4652 -1.3227 -0.0175 178.164 -179.7237 -1.5422 0.0135 -178.0284 -179.9644 1.9937 0.0028 -178.0794 179.9808 1.8985 30.0006 -150.0279 -149.9774 29.9941 179.9718 1.9025 0.0003 -178.069 -179.9618 1.9897 0.0097 -178.0389 -0.0174 -179.6097 178.1512 -1.4411 -0.0027 -179.5855 178.1468 -1.436 0.0245 179.922 179.6099 -0.4926 -0.0144 -179.912 179.5614 -0.3362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9351 LenP2D= 29918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.07D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00340 0.00373 0.00487 0.00649 0.01097 0.01581 0.01836 0.01937 0.01940 0.02151 0.02155 0.02156 0.02156 0.02156 0.02158 0.02158 0.02159 0.02159 0.02163 0.02176 0.02183 0.02212 0.02218 0.02322 0.03477 0.03489 0.03555 0.04121 0.04729 0.04789 0.04858 0.05337 0.05546 0.05610 0.07536 0.07903 0.08413 0.08425 0.08899 0.12228 0.12262 0.12267 0.12823 0.13497 0.15977 0.15990 0.15994 0.15998 0.15999 0.15999 0.16000 0.16005 0.16016 0.16208 0.21433 0.21625 0.21919 0.22001 0.22039 0.22061 0.22516 0.23071 0.23910 0.24925 0.24999 0.25033 0.25098 0.25678 0.27678 0.29305 0.29565 0.30484 0.31405 0.33792 0.33907 0.33937 0.33966 0.34053 0.34082 0.34105 0.34127 0.34276 0.34284 0.34479 0.35097 0.35106 0.35125 0.35217 0.35222 0.35227 0.35245 0.35865 0.39906 0.41117 0.42169 0.42261 0.42945 0.43466 0.44279 0.46471 0.46475 0.46487 0.46511 0.46883 0.47706 0.49688 1.20382 RFO step: Lambda=-2.99711841D-07. 1 2 3 0.00103474 0.00000157 0.00000000 0.00000118 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.26147 2.94027 2.91858 2.09538 2.09535 2.87138 2.09331 2.09331 2.92144 2.09829 2.09833 2.68198 2.68201 2.91775 2.09588 2.09587 2.66238 2.07321 2.66250 2.07308 2.68810 2.68826 2.81260 2.09083 2.08891 2.09084 2.07096 2.07112 2.69172 2.69185 2.65613 2.06927 2.65608 2.06930 2.68878 2.06838 2.68879 2.06840 2.71840 1.96948 1.90336 1.90356 1.91483 1.91422 1.85481 1.96224 1.89457 1.89457 1.92227 1.92171 1.86562 1.97372 1.90996 1.90951 1.90678 1.90627 1.85374 2.11372 2.11442 2.05436 1.97070 1.90545 1.90513 1.91216 1.91250 1.85425 2.11641 2.08128 2.08547 2.11649 2.08138 2.08523 2.05456 2.11445 2.11417 1.93743 1.94590 1.93735 1.88118 1.87801 1.88118 2.11235 2.08226 2.08810 2.11218 2.08274 2.08757 2.11418 2.11307 2.05594 2.11868 2.08646 2.07761 2.11867 2.08580 2.07826 2.09694 2.10083 2.08536 2.09694 2.10086 2.08533 2.07920 2.10209 2.10190 3.13999 3.14061 3.14090 1.00988 -1.01197 1.00832 -1.12271 3.13863 -1.01033 -3.14136 1.11998 -3.13939 -1.00949 1.01486 -1.01327 1.11664 3.14099 1.01784 -3.13544 -1.11109 1.54763 -1.55316 -2.62031 0.56209 -0.56722 2.61518 -3.13733 1.01436 -1.00564 1.01417 -1.11732 -3.13732 -1.00659 -3.13808 1.12510 -3.09930 0.03685 0.00285 3.13900 3.09800 -0.05812 -0.00413 3.12293 1.04464 -3.14091 -1.04331 -3.11083 -1.01318 1.08441 -1.08292 1.01473 3.11232 0.00087 3.10932 -3.13526 -0.02682 0.00171 3.10325 -3.12532 -0.02378 -0.00332 -3.11165 3.14030 0.03197 0.00204 -3.09938 -3.14158 0.04018 0.55374 -2.58602 -2.58576 0.55767 -3.13811 0.03550 0.00171 -3.10787 3.14075 0.03152 0.00093 -3.10830 -0.00264 -3.13297 3.10709 -0.02323 -0.00263 -3.13271 3.10674 -0.02334 0.00091 -3.14055 3.13134 -0.01012 0.00168 -3.14004 3.13186 -0.00986 0.00002 -0.00005 0.00005 0.00002 0.00002 0.00007 0.00003 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00000 0.00001 0.00009 -0.00001 0.00009 -0.00001 -0.00004 -0.00005 0.00016 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00008 0.00000 0.00007 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00011 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00036 0.00014 0.00006 0.00004 0.00024 0.00007 0.00008 0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00008 0.00001 0.00001 0.00012 -0.00001 0.00011 0.00000 -0.00006 -0.00008 0.00028 0.00003 0.00005 0.00003 0.00002 0.00002 -0.00006 -0.00006 0.00010 0.00002 0.00010 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00008 0.00011 0.00010 0.00014 -0.00018 -0.00010 -0.00008 0.00020 0.00024 0.00021 -0.00033 -0.00020 -0.00013 -0.00020 0.00003 0.00002 0.00001 0.00006 0.00010 0.00000 -0.00003 0.00004 0.00003 -0.00003 -0.00001 -0.00006 -0.00001 0.00008 -0.00004 0.00016 -0.00012 -0.00003 0.00015 -0.00012 0.00005 -0.00002 -0.00003 0.00001 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0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00012 0.00024 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00005 -0.00005 0.00005 -0.00004 -0.00003 0.00011 -0.00005 0.00010 -0.00005 -0.00003 -0.00004 0.00006 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00008 -0.00003 0.00008 -0.00003 -0.00006 0.00001 -0.00007 0.00001 0.00007 -0.00010 -0.00020 -0.00014 0.00016 0.00017 0.00011 0.00006 -0.00013 -0.00017 0.00014 0.00015 -0.00006 0.00010 -0.00002 -0.00001 -0.00009 -0.00005 0.00008 -0.00015 -0.00002 0.00017 -0.00009 0.00006 0.00005 -0.00007 -0.00004 0.00010 -0.00011 0.00006 0.00005 -0.00012 0.00006 0.00006 0.00005 0.00001 -0.00006 -0.00002 0.00003 0.00004 -0.00005 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00006 -0.00005 0.00005 0.00000 -0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00005 0.00007 -0.00002 -0.00005 0.00119 0.00403 -0.00005 -0.00017 0.00006 -0.00004 -0.00017 0.00007 0.00000 -0.00012 0.00011 -0.00079 -0.00085 -0.00078 -0.00099 -0.00106 -0.00098 -0.00066 -0.00073 -0.00065 -0.00059 -0.00066 -0.00062 -0.00069 -0.00052 -0.00059 -0.00060 -0.00050 -0.00068 -0.00058 -0.00048 -0.00066 -0.00059 -0.00049 -0.00067 -0.00017 -0.00026 -0.00011 -0.00020 -0.00004 0.00028 -0.00010 0.00022 -0.00045 -0.00050 -0.00051 -0.00048 -0.00053 -0.00054 -0.00042 -0.00048 -0.00049 0.00022 -0.00012 0.00031 -0.00003 0.00020 0.00019 -0.00012 -0.00014 -0.00012 0.00023 -0.00024 0.00010 -0.00009 -0.00008 0.00003 0.00004 0.00186 0.00177 0.00174 0.00164 -0.00015 0.00007 -0.00006 0.00016 -0.00010 0.00014 -0.00019 0.00005 0.00016 0.00011 -0.00006 -0.00010 0.00034 0.00012 0.00010 -0.00012 -0.00001 0.00004 0.00003 0.00009 -0.00023 -0.00029 -0.00002 -0.00007 -0.00008 -0.00012 0.00012 0.00001 0.00003 0.00022 0.00007 0.00011 0.00007 -0.00003 0.00000 -0.00006 -0.00008 0.00013 -0.00003 -0.00001 0.00023 -0.00005 0.00022 -0.00005 -0.00009 -0.00012 0.00034 0.00002 0.00007 0.00001 0.00002 0.00002 -0.00008 -0.00009 0.00019 -0.00001 0.00018 -0.00001 -0.00008 0.00001 -0.00010 0.00002 0.00015 0.00001 -0.00010 0.00000 -0.00002 0.00007 0.00004 0.00026 0.00011 0.00004 -0.00018 -0.00005 -0.00019 -0.00010 0.00001 0.00000 -0.00008 0.00001 0.00018 -0.00014 -0.00006 0.00021 -0.00006 0.00004 0.00004 -0.00013 -0.00005 0.00018 -0.00015 0.00021 -0.00007 -0.00014 0.00021 -0.00006 0.00010 -0.00001 -0.00009 -0.00002 -0.00003 0.00005 -0.00004 0.00008 -0.00005 -0.00001 -0.00018 0.00018 0.00000 -0.00018 0.00018 0.00002 -0.00007 0.00005 -0.00003 0.00025 -0.00022 -0.00001 0.00025 -0.00024 -0.00002 -0.00021 0.00023 -0.00003 -0.00020 0.00024 0.00006 0.00000 -0.00006 0.00216 0.00387 0.00064 0.00063 0.00077 0.00073 0.00072 0.00087 0.00074 0.00073 0.00087 -0.00067 -0.00084 -0.00062 -0.00081 -0.00098 -0.00075 -0.00073 -0.00090 -0.00068 -0.00035 -0.00056 -0.00017 -0.00037 -0.00054 -0.00075 -0.00024 -0.00006 -0.00031 -0.00012 0.00006 -0.00019 -0.00030 -0.00011 -0.00037 -0.00048 -0.00067 -0.00029 -0.00048 0.00022 0.00071 0.00003 0.00052 -0.00022 -0.00030 -0.00034 -0.00030 -0.00039 -0.00043 -0.00019 -0.00028 -0.00032 0.00028 -0.00006 0.00048 0.00013 0.00023 0.00026 -0.00026 -0.00023 -0.00002 0.00033 -0.00017 0.00018 -0.00023 -0.00025 -0.00009 -0.00011 0.00083 0.00074 0.00068 0.00058 -0.00017 0.00003 -0.00008 0.00012 -0.00012 0.00013 -0.00022 0.00003 0.00021 0.00013 0.00001 -0.00006 0.00038 0.00014 0.00014 -0.00009 -0.00004 0.00001 0.00003 0.00008 -0.00025 -0.00030 -0.00002 -0.00007 2.26139 2.94015 2.91870 2.09539 2.09538 2.87159 2.09339 2.09342 2.92151 2.09826 2.09833 2.68192 2.68193 2.91789 2.09585 2.09586 2.66261 2.07316 2.66272 2.07303 2.68801 2.68814 2.81293 2.09085 2.08899 2.09085 2.07098 2.07114 2.69164 2.69177 2.65631 2.06925 2.65626 2.06929 2.68870 2.06839 2.68869 2.06842 2.71855 1.96949 1.90326 1.90357 1.91481 1.91429 1.85485 1.96250 1.89468 1.89461 1.92209 1.92166 1.86543 1.97362 1.90997 1.90952 1.90670 1.90628 1.85392 2.11357 2.11436 2.05457 1.97064 1.90549 1.90517 1.91203 1.91244 1.85442 2.11627 2.08150 2.08541 2.11634 2.08158 2.08517 2.05466 2.11444 2.11408 1.93742 1.94588 1.93740 1.88113 1.87810 1.88114 2.11234 2.08208 2.08828 2.11218 2.08257 2.08775 2.11420 2.11300 2.05598 2.11865 2.08670 2.07739 2.11866 2.08605 2.07802 2.09692 2.10062 2.08560 2.09690 2.10066 2.08557 2.07925 2.10210 2.10184 3.14215 3.14448 3.14154 1.01051 -1.01120 1.00905 -1.12199 3.13949 -1.00959 -3.14063 1.12085 -3.14007 -1.01033 1.01425 -1.01408 1.11566 3.14024 1.01711 -3.13634 -1.11176 1.54728 -1.55371 -2.62048 0.56171 -0.56776 2.61444 -3.13757 1.01430 -1.00595 1.01405 -1.11726 -3.13752 -1.00688 -3.13820 1.12473 -3.09977 0.03618 0.00257 3.13852 3.09822 -0.05741 -0.00410 3.12345 1.04442 -3.14121 -1.04366 -3.11113 -1.01357 1.08398 -1.08311 1.01445 3.11200 0.00116 3.10926 -3.13479 -0.02669 0.00194 3.10351 -3.12558 -0.02401 -0.00334 -3.11132 3.14014 0.03215 0.00181 -3.09964 3.14152 0.04007 0.55457 -2.58529 -2.58508 0.55825 -3.13828 0.03553 0.00163 -3.10774 3.14063 0.03164 0.00072 -3.10826 -0.00243 -3.13283 3.10711 -0.02329 -0.00225 -3.13256 3.10688 -0.02343 0.00087 -3.14053 3.13137 -0.01004 0.00143 -3.14035 3.13185 -0.00993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000025 0.005389 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.775772e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 3 4 20 21 5 22 23 6 24 25 7 8 10 26 27 11 28 12 29 11 12 13 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 19 1.1967 1.5559 1.5444 1.1088 1.1088 1.5195 1.1077 1.1077 1.546 1.1104 1.1104 1.4192 1.4193 1.544 1.1091 1.1091 1.4089 1.0971 1.4089 1.097 1.4225 1.4226 1.4884 1.1064 1.1054 1.1064 1.0959 1.096 1.4244 1.4245 1.4056 1.095 1.4055 1.095 1.4228 1.0945 1.4228 1.0946 1.4385 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 7 4 4 4 10 10 26 5 5 11 5 5 12 11 11 12 6 6 6 30 30 31 7 7 9 8 8 9 9 9 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 8 8 10 26 27 26 27 27 11 28 28 12 29 29 12 13 13 30 31 32 31 32 32 9 33 33 9 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 19 19 112.843 109.0543 109.0661 109.7119 109.6767 106.2726 112.4282 108.5509 108.5507 110.1382 110.1058 106.8923 113.086 109.4326 109.4071 109.2505 109.2213 106.2112 121.1072 121.1472 117.7061 112.9125 109.1745 109.1561 109.5588 109.5779 106.2404 121.2616 119.2488 119.4889 121.2658 119.254 119.475 117.7178 121.149 121.1331 111.0067 111.492 111.0019 107.7834 107.6023 107.7837 121.0289 119.3047 119.6393 121.0193 119.3324 119.6089 121.1335 121.0699 117.7965 121.3916 119.5451 119.0384 121.391 119.5077 119.0757 120.1457 120.3686 119.4826 120.1457 120.3703 119.4807 119.1292 120.441 120.4298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 1 19 18 38 -1 179.9084 -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 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 22 22 23 23 2 2 2 24 24 24 25 25 25 3 3 8 8 3 3 7 7 4 4 4 26 26 26 27 27 27 5 5 28 28 5 5 29 29 12 12 13 13 11 11 13 13 11 11 12 12 9 9 15 15 9 9 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 8 7 8 7 8 10 26 27 10 26 27 10 26 27 11 28 11 28 12 29 12 29 30 31 32 30 31 32 30 31 32 9 33 9 33 9 34 9 34 7 33 7 33 8 34 8 34 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 19 17 19 16 19 16 179.9605 57.8617 -57.9816 57.7723 -64.3266 179.8301 -57.8877 -179.9865 64.1702 -179.874 -57.8395 58.1474 -58.0559 63.9785 179.9654 58.3181 -179.6475 -63.6605 88.6726 -88.9894 -150.1327 32.2053 -32.4991 149.8389 -179.756 58.1184 -57.619 58.1076 -64.018 -179.7554 -57.6732 -179.7989 64.4637 -177.5766 2.1116 0.1634 179.8516 177.5023 -3.3302 -0.2367 178.9308 59.8533 -179.9606 -59.7774 -178.2372 -58.051 62.1322 -62.0465 58.1396 178.3228 0.0501 178.1507 -179.6374 -1.5367 0.0981 177.8032 -179.0676 -1.3626 -0.1901 -178.2845 179.9261 1.8318 0.1172 -177.5816 180.0009 2.3022 31.7268 -148.1681 -148.153 31.9521 -179.8002 2.0343 0.098 -178.0676 179.9518 1.8059 0.0535 -178.0924 -0.1512 -179.5058 178.0234 -1.3312 -0.1506 -179.4908 178.0032 -1.3371 0.0523 -179.94 179.4127 -0.5797 0.0964 -179.9113 179.4425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.16036 0.82967 0.94623 0.74508 1.08264 0.81854 0.83880 0.15324 0.20779 0.21982 1.17428 0.81419 0.72784 0.60057 0.86838 0.90933 0.89113 0.06580 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0.75071 0.54812 0.93108 0.94165 0.77001 0.09685 0.14315 0.23157 1.17436 0.81394 0.75289 0.56551 0.93801 0.93457 0.75382 0.12528 0.11711 0.22910 1.17436 0.81394 0.75287 0.56585 0.93129 0.94149 0.75370 0.10180 0.14482 0.22516 1.17425 0.81403 0.75659 0.36023 0.87491 0.94933 0.83615 -0.07288 -0.30386 0.20203 1.17455 0.81355 0.78474 0.30666 0.96370 0.79770 0.80362 0.16013 0.26555 0.20639 0.51852 0.27013 0.51836 0.27063 0.51797 0.27182 0.51790 0.27454 0.51885 0.28446 0.51877 0.28768 0.51936 0.27728 0.51932 0.27836 0.52069 0.23298 0.52077 0.23306 0.51561 0.27229 0.51607 0.26467 0.51561 0.27204 0.52128 0.23728 0.52132 0.23703 0.51941 0.22866 0.51940 0.22883 0.51744 0.22299 0.51745 0.22296 6.1832 -0.3813 0.6515 6.2291 -156.8086 -102.3553 -115.3472 3.1577 -3.7916 5.0014 -31.9716 22.4817 9.4898 3.1577 -3.7916 5.0014 360.7411 -4.0959 5.5089 -51.1909 -30.3939 43.8405 -17.8279 3.0094 -0.0377 -0.1428 -17595.3540 -595.4002 -446.8633 219.7156 -277.2277 -43.4672 11.3011 48.4966 1.3013 -2255.6294 -2385.7887 -181.3799 41.3448 19.5220 2.0334 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 0 230.19929999999988 AuxInfo=1/0/N:10,6,4,2,3,7,8,16,17,11,12,14,15,19,5,18,9,13,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:38N1CCCC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;;s6;s7s9;s8s9;s9;s13;s13;s14;s15;s16s17;s1s18;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.017152 0.000000 11.382823 1.555922 0.000000 13.557088 1.544444 2.583012 0.000000 9.864318 2.556101 1.519466 3.934215 0.000000 14.330051 2.578325 3.968014 1.545961 5.134400 0.000000 9.210672 3.400843 2.559549 4.772495 1.419242 5.870424 0.000000 9.210694 3.404225 2.560067 4.774700 1.419259 5.872641 2.429313 0.000000 6.985691 5.164767 4.397433 6.671016 2.878633 7.649473 2.464643 2.464653 0.000000 15.853694 3.957215 5.158369 2.575379 6.474393 1.544008 7.229735 7.233433 9.107796 0.000000 7.816760 4.629192 3.858773 6.081786 2.464640 7.085598 1.408869 2.810722 1.422482 8.506461 0.000000 7.816737 4.631268 3.859193 6.083203 2.464763 7.086857 2.810855 1.408933 1.422563 8.509127 2.435063 0.000000 5.497332 6.601886 5.885695 8.124368 4.366994 9.035012 3.830634 3.830551 1.488361 10.519555 2.535538 2.535409 0.000000 4.915807 7.551195 6.739025 9.044512 5.247389 10.004372 4.420068 4.956749 2.537002 11.465615 3.034620 3.775588 1.424399 0.000000 4.914706 7.287669 6.726672 8.815281 5.245683 9.605528 4.955831 4.419058 2.536267 11.112723 3.775201 3.034130 1.424468 2.439346 0.000000 3.573936 8.896192 8.125275 10.404908 6.623624 11.316803 5.813142 6.233876 3.831657 12.797630 4.416340 4.958460 2.467838 1.405562 2.821455 0.000000 3.572445 8.672770 8.114977 10.205512 6.622250 10.964452 6.232900 5.812599 3.831156 12.481248 4.957883 4.416288 2.467871 2.821466 1.405538 2.453555 0.000000 2.635231 9.409461 8.747661 10.944843 7.229090 11.768776 6.607424 6.607803 4.350461 13.280192 5.229593 5.230034 2.862102 2.451283 2.451263 1.422843 1.422845 0.000000 1.196718 10.831306 10.186134 12.369616 8.667603 13.163328 8.025717 8.026224 5.788975 14.682320 6.636972 6.637540 4.300616 3.767745 3.767633 2.483508 2.483371 1.438515 0.000000 11.736542 1.108826 2.185600 2.184040 2.781954 2.813365 3.786758 3.172006 5.058507 4.254126 4.804898 4.335142 6.427451 7.528856 6.908445 8.814654 8.288351 9.164086 10.564618 0.000000 11.737925 1.108813 2.185744 2.183578 2.783035 2.814861 3.168176 3.792074 5.059867 4.252352 4.333433 4.808936 6.428873 7.281565 7.171373 8.603080 8.510281 9.165283 10.565733 1.774255 0.000000 11.827250 2.178221 1.107733 2.797858 2.166755 4.240041 3.418840 2.713323 4.902285 5.261177 4.600198 4.102130 6.366402 7.284967 7.110250 8.649760 8.501933 9.204170 10.635399 2.530226 3.091548 0.000000 11.826298 2.178218 1.107731 2.798803 2.166341 4.241980 2.713260 3.417921 4.901488 5.261191 4.101482 4.599461 6.365585 7.026069 7.364498 8.431121 8.716796 9.203060 10.634191 3.091447 2.529323 1.779677 0.000000 13.925628 2.181583 2.809591 1.110365 4.222919 2.180553 5.278677 4.854886 7.008623 2.803963 6.571758 6.235478 8.473185 9.450993 9.106669 10.812025 10.510716 11.306614 12.735537 2.541910 3.099084 2.567139 3.122937 0.000000 13.926129 2.181271 2.811634 1.110390 4.224509 2.180194 4.854215 5.281854 7.009597 2.800097 6.235150 6.574175 8.474027 9.255006 9.307264 10.639895 10.686035 11.307073 12.735859 3.099208 2.538868 3.125025 2.570369 1.776034 0.000000 14.102073 2.805921 4.255093 2.178621 5.253216 1.109090 6.106140 5.743849 7.583004 2.181881 7.206577 6.900832 8.913804 9.993364 9.326495 11.258988 10.668735 11.579673 12.951139 2.584754 3.138582 4.430259 4.776194 2.532934 3.093973 0.000000 14.096101 2.801712 4.253524 2.178381 5.250145 1.109088 5.738666 6.104081 7.578262 2.182126 6.895847 7.202812 8.908648 9.802579 9.516047 11.087932 10.834966 11.573824 12.945055 3.129234 2.581819 4.773065 4.433018 3.094046 2.535273 1.774313 0.000000 9.912288 3.469567 2.762086 4.645069 2.177021 5.714839 1.097096 3.426328 3.452511 6.984492 2.170312 3.907917 4.704534 5.081701 5.897953 6.448920 7.114072 7.363215 8.748084 4.114327 3.039613 3.746408 2.512942 5.285555 4.499755 6.131646 5.465067 0.000000 9.912161 3.484450 2.763458 4.656180 2.177037 5.729810 3.426236 1.097027 3.452357 7.000475 3.907632 2.170163 4.704233 5.897430 5.081961 7.113981 6.449471 7.363650 8.748747 3.061784 4.132261 2.508718 3.742932 4.507137 5.294353 5.484450 6.143230 4.337021 0.000000 16.198140 4.279960 5.315936 2.842822 6.691123 2.198387 7.318064 7.612901 9.390936 1.106418 8.649061 8.900126 10.822797 11.663792 11.535794 13.019799 12.905231 13.609243 15.020418 4.817489 4.473312 5.483584 5.184610 3.167972 2.614260 3.108373 2.548243 6.922116 7.475466 0.000000 16.439830 4.775924 6.098999 3.538628 7.329689 2.203746 8.038200 8.041503 9.841073 1.105406 9.258864 9.261123 11.208622 12.178211 11.732382 13.477567 13.074581 13.906701 15.285233 4.941310 4.940845 6.250428 6.251311 3.819648 3.817038 2.529082 2.529934 7.792647 7.809663 1.786943 0.000000 16.202769 4.282012 5.316185 2.842158 6.692645 2.198331 7.610650 7.324494 9.394029 1.106424 8.899591 8.655183 10.826359 11.824858 11.378308 13.165996 12.764496 13.613607 15.025076 4.480194 4.817771 5.184833 5.481683 2.617697 3.161253 2.548447 3.108526 7.462118 6.939816 1.785702 1.786951 0.000000 7.508389 5.417849 4.725377 6.823344 3.448851 7.763363 2.167336 3.906251 2.183195 9.168351 1.095906 3.433305 2.753361 2.762144 4.069620 4.050647 5.039788 5.043658 6.371814 5.678630 4.954477 5.546547 4.797911 7.410020 6.870284 7.953022 7.447661 2.485448 5.003246 9.233918 9.886970 9.648009 0.000000 7.508049 5.440424 4.727031 6.841792 3.449156 7.792454 3.906268 2.167764 2.183009 9.196204 3.433015 1.095991 2.752742 4.067784 2.763896 5.038722 4.052345 5.044130 6.372555 4.986578 5.708860 4.792161 5.540121 6.882398 7.423010 7.486285 7.980474 5.003342 2.485722 9.669171 9.919737 9.262077 4.347652 0.000000 5.727400 7.381221 6.473658 8.813967 5.059257 9.845208 4.056452 5.033970 2.752991 11.256446 2.762225 4.067009 2.183160 1.095008 3.435764 2.160740 3.916090 3.437448 4.641812 7.519760 7.075493 7.070568 6.592479 9.253077 8.895792 9.955244 9.618935 4.544492 6.038777 11.353154 12.011651 11.640465 2.266438 4.569517 0.000000 5.726188 6.880178 6.449388 8.378750 5.055242 9.090935 5.031686 4.053526 2.751045 10.590274 4.065792 2.760285 2.182831 3.435526 1.095026 3.916103 2.161139 3.437704 4.642054 6.356846 6.850614 6.753477 7.219388 8.611790 8.981950 8.706552 9.066276 6.039007 4.544265 11.101415 11.172025 10.807170 4.571850 2.269774 4.347779 0.000000 3.552011 9.674695 8.855175 11.157267 7.385261 12.097613 6.458307 7.117979 4.710337 13.557723 5.086019 5.903207 3.458514 2.174665 3.915960 1.094537 3.444620 2.180694 2.705685 9.678682 9.335347 9.410152 9.053326 11.594463 11.309130 12.107149 11.828555 6.969866 8.032328 13.713618 14.252456 13.955421 4.547872 6.045908 2.490561 5.010624 0.000000 3.549321 9.305646 8.838329 10.823634 7.383085 11.504016 7.116570 6.457354 4.709633 13.020730 5.902465 5.085846 3.458579 3.915986 2.174673 3.444622 1.094551 2.180687 2.705434 8.813498 9.178809 9.170119 9.520546 11.091929 11.383691 11.115326 11.399751 8.032540 6.970747 13.516586 13.566046 13.275507 6.047501 4.550610 5.010625 2.491205 4.347768 0.000000 1.6045572 0.0967747 0.0953106 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9275 LenP2D= 29538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.77D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 209 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -750.668364336894 -750.769254774850 -0.100890437956 -750.917047613255 -0.147792838405 -750.139745407577 0.777302205677 -750.908513679653 -0.768768272075 -751.010529254057 -0.102015574404 -751.010820583676 -0.000291329619 -751.011023137235 -0.000202553559 -751.011042699564 -0.000019562329 -751.011148293797 -0.000105594233 -751.011147842511 0.000000451286 -751.011148543961 -0.000000701449 -751.011148572493 -0.000000028532 -751.011148614948 -0.000000042455 -751.011148616785 -0.000000001837 -751.011148616807 -0.000000000022 -751.011148616819 -0.000000000012 -751.011148617 17 7.482120928770e+02 -4.148548632311e+03 1.446364893445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43263877e+00 -1.50031912e-01 2.56336086e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.074239587 0.006230545 -0.010216782 0.000828408 -0.001709202 0.001463140 0.000078059 -0.003783925 0.005380120 -0.007432088 0.004072839 -0.004966138 0.036872537 -0.003206730 0.006427629 0.002327249 -0.002858553 0.003796456 -0.010589701 -0.008464324 -0.008651136 -0.010761451 0.011181744 0.004139422 -0.006241618 0.000308502 -0.000939782 0.004884815 0.002464839 -0.003354327 0.010762550 -0.012913811 -0.007175971 0.010691812 0.011943602 0.009176949 0.008898116 -0.000756378 0.001439139 -0.016031984 -0.011384379 -0.002789727 -0.014210333 0.014003046 -0.001357785 0.003454038 -0.017922169 -0.001002854 0.006118352 0.017179272 0.002320145 -0.019594610 0.001576799 -0.002833330 0.063678610 -0.005391419 0.008834929 -0.002076509 0.007016198 -0.000203786 -0.002495339 -0.002133175 -0.006451429 0.002892866 0.004064262 0.005263674 0.003314366 -0.006296211 -0.002007613 0.003110300 0.002008478 0.007358404 0.002366914 -0.007784384 0.000499391 -0.003207709 0.007373744 -0.000432431 -0.004197062 -0.001751882 -0.006652115 0.004994512 -0.004321263 -0.001544548 0.004845902 0.002873085 0.003775602 0.002558800 -0.006858905 0.000068656 0.006334382 0.002642068 -0.004384744 0.003366618 0.001843333 0.006284551 -0.007089044 -0.001371029 -0.002670483 -0.007376268 0.002460821 0.000967533 0.005875677 -0.002579955 0.001030810 0.006300257 0.001494214 0.000636356 -0.004739184 -0.002540224 -0.000646097 -0.004272650 0.003290527 -0.000581825 0.074239587 0.011707172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -751.027640089252 -751.027696480406 -0.000056391154 -751.027697171239 -0.000000690833 -751.027697415592 -0.000000244352 -751.027697623987 -0.000000208395 -751.027697628619 -0.000000004632 -751.027697629357 -0.000000000739 -751.027697629484 -0.000000000127 -751.027697629482 0.000000000002 -751.027697629 9 7.469019837819e+02 -4.104979682827e+03 1.425330023477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.015703 -9.955829 -9.948718 -9.940129 -9.933301 -9.933275 -9.928222 -9.925881 -9.925855 -9.923839 -9.916873 -9.916847 -9.913691 -9.913674 -9.904882 -9.898121 -9.893559 -9.893416 -9.883518 -0.837796 -0.808102 -0.788273 -0.742343 -0.723845 -0.700565 -0.697774 -0.684597 -0.664536 -0.620335 -0.587927 -0.579319 -0.550091 -0.549492 -0.525393 -0.518606 -0.511989 -0.474694 -0.444282 -0.431636 -0.427360 -0.410085 -0.407694 -0.401110 -0.397112 -0.383120 -0.379527 -0.377703 -0.369987 -0.363912 -0.348815 -0.338737 -0.337198 -0.327978 -0.321401 -0.317987 -0.307167 -0.305107 -0.300728 -0.294311 -0.292044 -0.288826 -0.281501 -0.280297 -0.252863 -0.249955 -0.236807 -0.211563 -0.092588 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0.954452 0.981562 0.986411 0.989478 1.001369 1.003801 1.010723 1.033814 1.047115 1.049442 1.061942 1.073188 1.077548 1.080706 1.127934 1.142492 1.158776 1.180181 1.193587 1.199369 1.209815 1.212714 1.229709 1.235399 1.338559 1.353437 1.362430 1.376197 1.441538 1.446749 1.499379 22.272202 22.414377 22.497762 22.521651 22.551321 22.563288 22.568643 22.589871 22.616751 22.648264 22.650917 22.673498 22.675224 22.700116 22.707859 22.716771 22.759503 22.788521 31.483330 22.048172 15.955408 15.947634 15.954345 15.953967 15.955151 15.954105 15.953649 15.954604 15.955456 15.953752 15.954693 15.953771 15.955092 15.956763 15.958167 15.958778 15.958441 15.957729 2.159760 1.543750 1.506375 1.485947 1.452521 1.599073 1.498254 1.609237 1.523288 1.483650 1.615624 1.392121 1.478845 1.498449 1.394624 1.192144 1.208413 1.292272 1.221344 1.283216 1.022758 1.181734 1.315967 1.304388 1.182258 1.163264 1.143963 1.086000 1.078545 1.028455 1.457119 1.103544 1.140968 1.239664 1.357217 1.309278 1.271540 1.263386 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2.313096 2.323069 2.625759 3.301528 3.257471 2.751584 2.901421 3.058753 3.116535 3.052876 3.078035 3.025373 2.948102 2.968159 3.061403 3.022571 2.763910 3.083571 2.821504 3.062506 3.152253 2.998391 2.633734 2.581558 2.538414 2.579222 2.519050 2.564204 2.547296 2.817398 2.741181 2.719639 2.757083 2.777059 3.724617 2.755052 2.892409 2.772094 2.848083 2.895263 2.892449 57.411678 57.409571 57.416873 57.413618 57.408048 57.411847 57.407849 57.410846 57.405205 57.395801 57.389667 57.371212 57.383444 57.397069 57.398898 57.398712 57.383045 57.379304 80.059538 7.469019837819D+02 PT1511.900S 2017-06-19T11:01:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.002178 -0.385533 -0.577166 -0.346738 0.529304 -0.370215 -0.450185 -0.449011 0.377710 -0.700603 -0.409088 -0.410308 0.396991 -0.402544 -0.401410 -0.404604 -0.405273 0.409231 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0.00843 -0.01291 0.01099 0.00587 0.00197 -0.02537 -0.02060 0.00907 0.06816 -0.05586 0.02222 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.16045 0.82963 0.95284 0.76563 1.05631 0.81169 0.83419 0.16119 0.21962 0.23192 1.17433 0.81421 0.72645 0.61703 0.86162 0.90334 0.88059 0.07062 0.18526 0.14289 1.17426 0.81415 0.72085 0.69489 0.86055 0.91713 0.89742 0.08405 0.22766 0.18035 1.17432 0.81425 0.72508 0.61157 0.85940 0.90289 0.88841 0.05510 0.16650 0.13748 1.17444 0.81394 0.75828 0.40657 0.90582 0.86331 0.79843 -0.14072 -0.12855 0.03907 1.17431 0.81428 0.72438 0.60882 0.85769 0.90421 0.88743 0.05149 0.17992 0.15632 1.17439 0.81400 0.74977 0.56480 0.91804 0.88130 0.81427 0.10483 0.19453 0.20821 1.17439 0.81400 0.74978 0.56480 0.91732 0.87392 0.82230 0.10732 0.16967 0.23092 1.17435 0.81388 0.75226 0.45528 0.89684 0.88133 0.82768 -0.11048 -0.08029 0.04552 1.17426 0.81436 0.72504 0.68449 0.86695 0.91626 0.91612 0.13777 0.22999 0.22823 1.17438 0.81398 0.74997 0.56718 0.92236 0.86949 0.82065 0.09496 0.16698 0.21425 1.17438 0.81398 0.74993 0.56791 0.92162 0.87332 0.81749 0.10030 0.19012 0.18571 1.17440 0.81383 0.75798 0.45377 0.91210 0.92178 0.75405 -0.11307 -0.25375 0.22000 1.17437 0.81399 0.75077 0.56223 0.91675 0.93660 0.76369 0.06204 0.16504 0.23826 1.17437 0.81399 0.75083 0.56172 0.92333 0.93000 0.76365 0.09307 0.13471 0.23676 1.17440 0.81399 0.75340 0.57408 0.92903 0.92393 0.75061 0.12191 0.10821 0.23184 1.17440 0.81398 0.75337 0.57437 0.91897 0.93386 0.75077 0.09271 0.14071 0.22885 1.17430 0.81409 0.75462 0.39339 0.86508 0.93610 0.82693 -0.08247 -0.28422 0.21002 1.17460 0.81363 0.78703 0.33487 0.95002 0.78602 0.79240 0.14263 0.26877 0.21171 0.51360 0.27900 0.51359 0.27879 0.51287 0.27929 0.51292 0.27918 0.51333 0.29814 0.51331 0.29833 0.51402 0.28884 0.51401 0.28880 0.51592 0.24909 0.51596 0.24900 0.51087 0.27896 0.51121 0.27121 0.51087 0.27899 0.51685 0.24791 0.51680 0.24751 0.51555 0.23855 0.51556 0.23827 0.51351 0.23141 0.51350 0.23139 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.023460 -0.376349 -0.571318 -0.334999 0.509430 -0.358851 -0.424141 -0.424412 0.343637 -0.693471 -0.394201 -0.394751 0.358905 -0.383755 -0.382439 -0.381394 -0.382001 0.392156 -0.261663 0.207405 0.207618 0.207835 0.207899 0.188527 0.188360 0.197141 0.197190 0.234985 0.235044 0.210173 0.217583 0.210138 0.235236 0.235687 0.245897 0.246171 0.255080 0.255111 0.00000 2.50689693e+00 -1.95299002e-01 2.74117328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3719 -0.4964 0.6967 6.4291 -156.4499 -103.1692 -116.4338 3.8875 -4.0684 4.8153 -31.0990 22.1818 8.9172 3.8875 -4.0684 4.8153 397.5107 -4.2469 5.5699 -48.5693 -41.6142 48.4930 -13.1667 3.4674 -0.6941 -0.5146 -18192.2159 -634.7850 -476.7059 314.4817 -352.4768 -23.9515 26.7789 27.7631 21.1416 -2351.9776 -2491.8506 -194.0876 50.4098 12.7397 12.5475 0 -751.0276976 6.674E-9 5.962E-5 -23.1213348,16.4916296,6.6297051,2.8902543,-3.0247249,3.5800673 C01 [X(C18H19N1)] 2.5068969 -0.195299 0.2741173 @ -0.000018583 -0.000046966 -0.000038724 -0.000038782 -0.000041991 0.000022857 0.000083361 0.000062271 -0.000102772 0.000037792 -0.000035330 0.000058552 -0.000149433 0.000030750 0.000005279 -0.000062269 0.000021688 -0.000043962 0.000154294 -0.000036068 0.000012581 0.000139351 -0.000028249 0.000057983 0.000244073 -0.000016948 0.000035014 0.000020423 -0.000004574 0.000035317 -0.000139295 0.000047067 0.000027873 -0.000142012 -0.000039542 -0.000060499 -0.000218884 0.000018284 -0.000037115 0.000129139 0.000024680 0.000010672 0.000117707 -0.000064814 0.000040160 -0.000121585 0.000051564 -0.000008841 -0.000140639 -0.000013188 -0.000042375 0.000130930 -0.000073639 -0.000008989 -0.000038776 0.000104559 0.000063313 -0.000004262 0.000017350 0.000015093 -0.000013267 0.000001614 -0.000017825 -0.000014417 0.000009714 0.000039295 0.000011491 -0.000044655 0.000016764 0.000002941 0.000018910 -0.000007927 0.000000249 -0.000010542 -0.000006294 0.000013229 0.000007339 0.000013875 0.000007529 -0.000008439 -0.000004141 -0.000018783 0.000013562 -0.000025139 -0.000019346 0.000015778 -0.000018704 0.000002013 -0.000016199 -0.000005371 0.000017192 0.000017565 -0.000026424 0.000005148 0.000015029 0.000008281 0.000014404 -0.000011487 -0.000016239 0.000011740 0.000017602 0.000010478 -0.000025583 -0.000013152 0.000000110 -0.000025074 0.000018309 -0.000006565 0.000022297 -0.000028290 0.000002970 0.000025685 0.000020439 0.000001440 230.19929999999988 AuxInfo=1/0/N:10,6,4,2,3,7,8,16,17,11,12,14,15,19,5,18,9,13,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:38N1CCCC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;;s6;s7s9;s8s9;s9;s13;s13;s14;s15;s16s17;s1s18;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000092319 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:10,6,4,2,3,7,8,16,17,11,12,14,15,19,5,18,9,13,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:38N1CCCC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;;s6;s7s9;s8s9;s9;s13;s13;s14;s15;s16s17;s1s18;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26942.inp" -scrdir="/scratch/" chk=000092319-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 000092319 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000231 0.000064 0.083690 0.028014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.872252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.7199393047 228 532 228 67 67 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 38 38 38 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 0 230.19929999999988 AuxInfo=1/0/N:10,6,4,2,3,7,8,16,17,11,12,14,15,19,5,18,9,13,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:38N1CCCC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;;s6;s7s9;s8s9;s9;s13;s13;s14;s15;s16s17;s1s18;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.017152 0.000000 11.382823 1.555922 0.000000 13.557088 1.544444 2.583012 0.000000 9.864319 2.556101 1.519467 3.934215 0.000000 14.330052 2.578326 3.968015 1.545961 5.134401 0.000000 9.210672 3.400842 2.559549 4.772495 1.419242 5.870424 0.000000 9.210694 3.404225 2.560067 4.774700 1.419260 5.872641 2.429313 0.000000 6.985692 5.164767 4.397434 6.671015 2.878633 7.649473 2.464643 2.464653 0.000000 15.853694 3.957215 5.158369 2.575379 6.474393 1.544007 7.229735 7.233433 9.107796 0.000000 7.816760 4.629191 3.858774 6.081786 2.464640 7.085598 1.408869 2.810722 1.422482 8.506461 0.000000 7.816738 4.631267 3.859193 6.083203 2.464762 7.086857 2.810855 1.408933 1.422564 8.509127 2.435063 0.000000 5.497333 6.601886 5.885696 8.124367 4.366994 9.035012 3.830635 3.830551 1.488361 10.519555 2.535538 2.535409 0.000000 4.915807 7.551195 6.739025 9.044512 5.247390 10.004373 4.420069 4.956750 2.537002 11.465615 3.034620 3.775588 1.424399 0.000000 4.914707 7.287668 6.726673 8.815280 5.245683 9.605528 4.955831 4.419058 2.536267 11.112723 3.775201 3.034130 1.424468 2.439347 0.000000 3.573937 8.896191 8.125275 10.404907 6.623624 11.316803 5.813143 6.233876 3.831657 12.797630 4.416340 4.958460 2.467838 1.405562 2.821455 0.000000 3.572445 8.672770 8.114978 10.205512 6.622251 10.964453 6.232901 5.812600 3.831157 12.481248 4.957884 4.416289 2.467871 2.821466 1.405539 2.453555 0.000000 2.635232 9.409460 8.747662 10.944843 7.229090 11.768777 6.607425 6.607803 4.350461 13.280192 5.229593 5.230034 2.862101 2.451282 2.451264 1.422843 1.422846 0.000000 1.196718 10.831305 10.186134 12.369615 8.667603 13.163328 8.025717 8.026224 5.788975 14.682319 6.636972 6.637541 4.300616 3.767745 3.767633 2.483508 2.483371 1.438514 0.000000 11.736542 1.108825 2.185601 2.184040 2.781954 2.813365 3.786758 3.172005 5.058507 4.254127 4.804898 4.335141 6.427451 7.528856 6.908444 8.814654 8.288351 9.164086 10.564617 0.000000 11.737925 1.108812 2.185744 2.183578 2.783035 2.814861 3.168176 3.792074 5.059867 4.252351 4.333433 4.808936 6.428873 7.281565 7.171373 8.603080 8.510282 9.165283 10.565733 1.774254 0.000000 11.827251 2.178221 1.107733 2.797858 2.166755 4.240042 3.418840 2.713323 4.902285 5.261177 4.600198 4.102130 6.366402 7.284968 7.110250 8.649760 8.501933 9.204170 10.635399 2.530226 3.091547 0.000000 11.826298 2.178218 1.107731 2.798803 2.166340 4.241980 2.713259 3.417921 4.901488 5.261191 4.101482 4.599461 6.365585 7.026070 7.364498 8.431120 8.716796 9.203059 10.634190 3.091447 2.529322 1.779676 0.000000 13.925628 2.181583 2.809590 1.110365 4.222919 2.180553 5.278676 4.854886 7.008623 2.803963 6.571758 6.235477 8.473184 9.450993 9.106668 10.812024 10.510717 11.306613 12.735536 2.541910 3.099083 2.567139 3.122937 0.000000 13.926129 2.181272 2.811634 1.110389 4.224509 2.180194 4.854215 5.281854 7.009597 2.800098 6.235149 6.574175 8.474027 9.255006 9.307264 10.639895 10.686036 11.307073 12.735859 3.099208 2.538868 3.125024 2.570369 1.776034 0.000000 14.102073 2.805921 4.255093 2.178622 5.253216 1.109091 6.106139 5.743848 7.583004 2.181881 7.206576 6.900832 8.913804 9.993364 9.326495 11.258988 10.668735 11.579673 12.951138 2.584754 3.138581 4.430259 4.776195 2.532934 3.093974 0.000000 14.096102 2.801713 4.253525 2.178381 5.250146 1.109087 5.738667 6.104081 7.578262 2.182126 6.895847 7.202812 8.908648 9.802580 9.516047 11.087933 10.834967 11.573824 12.945055 3.129235 2.581820 4.773065 4.433019 3.094046 2.535273 1.774313 0.000000 9.912288 3.469566 2.762086 4.645068 2.177021 5.714839 1.097096 3.426329 3.452511 6.984491 2.170312 3.907917 4.704535 5.081702 5.897953 6.448920 7.114073 7.363215 8.748084 4.114326 3.039612 3.746408 2.512942 5.285555 4.499754 6.131646 5.465067 0.000000 9.912162 3.484450 2.763458 4.656180 2.177037 5.729811 3.426236 1.097027 3.452357 7.000474 3.907631 2.170163 4.704233 5.897430 5.081962 7.113980 6.449472 7.363650 8.748747 3.061784 4.132260 2.508718 3.742931 4.507137 5.294353 5.484450 6.143230 4.337021 0.000000 16.198140 4.279961 5.315936 2.842822 6.691123 2.198387 7.318064 7.612902 9.390936 1.106418 8.649062 8.900126 10.822798 11.663793 11.535794 13.019800 12.905232 13.609243 15.020418 4.817490 4.473312 5.483584 5.184610 3.167973 2.614260 3.108373 2.548244 6.922116 7.475466 0.000000 16.439830 4.775924 6.098999 3.538628 7.329689 2.203745 8.038199 8.041503 9.841073 1.105406 9.258864 9.261123 11.208622 12.178211 11.732382 13.477567 13.074581 13.906701 15.285232 4.941310 4.940844 6.250428 6.251311 3.819648 3.817038 2.529082 2.529933 7.792646 7.809663 1.786943 0.000000 16.202770 4.282013 5.316185 2.842159 6.692645 2.198331 7.610651 7.324494 9.394029 1.106424 8.899591 8.655183 10.826359 11.824858 11.378309 13.165996 12.764497 13.613607 15.025076 4.480194 4.817771 5.184834 5.481683 2.617697 3.161254 2.548447 3.108526 7.462118 6.939816 1.785702 1.786951 0.000000 7.508389 5.417848 4.725377 6.823343 3.448851 7.763363 2.167335 3.906250 2.183195 9.168350 1.095906 3.433305 2.753362 2.762144 4.069621 4.050647 5.039789 5.043658 6.371814 5.678630 4.954477 5.546546 4.797911 7.410020 6.870283 7.953022 7.447661 2.485448 5.003246 9.233918 9.886969 9.648009 0.000000 7.508050 5.440423 4.727031 6.841792 3.449156 7.792455 3.906269 2.167764 2.183009 9.196204 3.433015 1.095991 2.752743 4.067784 2.763896 5.038722 4.052346 5.044130 6.372555 4.986578 5.708860 4.792161 5.540121 6.882398 7.423010 7.486285 7.980474 5.003342 2.485722 9.669171 9.919737 9.262078 4.347652 0.000000 5.727400 7.381221 6.473658 8.813966 5.059257 9.845209 4.056452 5.033970 2.752991 11.256447 2.762226 4.067009 2.183160 1.095009 3.435765 2.160740 3.916091 3.437447 4.641812 7.519760 7.075494 7.070568 6.592479 9.253077 8.895792 9.955244 9.618936 4.544493 6.038777 11.353155 12.011651 11.640466 2.266438 4.569517 0.000000 5.726188 6.880178 6.449389 8.378750 5.055242 9.090935 5.031686 4.053526 2.751046 10.590275 4.065792 2.760286 2.182831 3.435526 1.095026 3.916103 2.161139 3.437704 4.642054 6.356846 6.850615 6.753477 7.219388 8.611790 8.981950 8.706552 9.066277 6.039007 4.544265 11.101415 11.172025 10.807170 4.571851 2.269774 4.347779 0.000000 3.552011 9.674694 8.855175 11.157266 7.385260 12.097613 6.458306 7.117978 4.710336 13.557723 5.086018 5.903207 3.458514 2.174664 3.915960 1.094537 3.444620 2.180694 2.705685 9.678682 9.335346 9.410152 9.053325 11.594462 11.309130 12.107148 11.828555 6.969866 8.032327 13.713618 14.252455 13.955421 4.547872 6.045908 2.490561 5.010624 0.000000 3.549321 9.305646 8.838329 10.823635 7.383086 11.504017 7.116571 6.457354 4.709633 13.020730 5.902465 5.085847 3.458580 3.915986 2.174673 3.444622 1.094550 2.180687 2.705433 8.813498 9.178809 9.170119 9.520546 11.091929 11.383691 11.115327 11.399752 8.032540 6.970748 13.516587 13.566046 13.275508 6.047501 4.550611 5.010625 2.491205 4.347768 0.000000 C18H19N 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 0 230.19929999999988 AuxInfo=1/0/N:10,6,4,2,3,7,8,16,17,11,12,14,15,19,5,18,9,13,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:38N1CCCC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s5;;s6;s7s9;s8s9;s9;s13;s13;s14;s15;s16s17;s1s18;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6045568 0.0967747 0.0953106 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= 11628 NPrTT= 59109 LenC2= 9275 LenP2D= 29538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.77D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -750.717654239186 -750.798817065427 -0.081162826241 -750.911872739333 -0.113055673907 -750.352897442678 0.558975296655 -750.969851911030 -0.616954468353 -751.023769413650 -0.053917502619 -751.027135413042 -0.003365999393 -751.027577962729 -0.000442549687 -751.027609996118 -0.000032033389 -751.027614915540 -0.000004919423 -751.027706146191 -0.000091230651 -751.027706461872 -0.000000315681 -751.027706280336 0.000000181536 -751.027706498205 -0.000000217869 -751.027706507030 -0.000000008825 -751.027706507353 -0.000000000324 -751.027706507414 -0.000000000061 -751.027706507401 0.000000000013 -751.027706507 18 7.469018945911e+02 -4.104979399764e+03 1.425329859360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790371. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 8.61D+02 2.37D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 3.32D+02 5.41D+00. 114 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.75D+00 1.78D-01. 114 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.10D-03 4.37D-03. 70 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 3.12D-07 7.77D-05. 9 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 4.52D-11 6.73D-07. 1 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 6.95D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 536 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.447 -15.664 164.525 -24.793 -15.965 121.519 623.286 -38.742 338.135 -63.517 -55.901 212.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2464.400S 2017-06-20T03:19:53.000+02:00 -14.01570 -9.95583 -9.94872 -9.94013 -9.93330 -9.93327 -9.92823 -9.92588 -9.92585 -9.92384 -9.91688 -9.91685 -9.91370 -9.91368 -9.90488 -9.89812 -9.89356 -9.89342 -9.88352 -0.83780 -0.80810 -0.78828 -0.74234 -0.72385 -0.70056 -0.69777 -0.68460 -0.66454 -0.62034 -0.58793 -0.57932 -0.55009 -0.54949 -0.52540 -0.51861 -0.51199 -0.47470 -0.44428 -0.43164 -0.42736 -0.41009 -0.40769 -0.40111 -0.39711 -0.38312 -0.37953 -0.37770 -0.36999 -0.36391 -0.34882 -0.33874 -0.33720 -0.32798 -0.32140 -0.31799 -0.30717 -0.30511 -0.30073 -0.29431 -0.29205 -0.28883 -0.28150 -0.28030 -0.25286 -0.24995 -0.23681 -0.21156 -0.09259 -0.06009 -0.04723 -0.03658 -0.01407 0.02888 0.06965 0.07683 0.07960 0.08352 0.08515 0.09756 0.10254 0.10483 0.12021 0.12270 0.13131 0.13489 0.13687 0.14591 0.14811 0.14950 0.15498 0.16822 0.17119 0.17447 0.17485 0.17763 0.18239 0.18568 0.19491 0.19523 0.20479 0.20829 0.21357 0.22981 0.23249 0.23378 0.24450 0.25415 0.25622 0.26943 0.26970 0.27253 0.27955 0.28754 0.29067 0.29440 0.30436 0.30535 0.31262 0.32186 0.32265 0.32470 0.32899 0.34293 0.34907 0.35287 0.35688 0.36373 0.36498 0.36764 0.36950 0.37718 0.38739 0.39024 0.39517 0.40323 0.40471 0.40751 0.41182 0.41790 0.42671 0.43179 0.43856 0.44856 0.45842 0.46037 0.46359 0.47333 0.49137 0.49423 0.50631 0.51703 0.51775 0.53571 0.56292 0.58374 0.59494 0.60405 0.61425 0.62497 0.62734 0.63256 0.65125 0.65863 0.67564 0.68286 0.70430 0.73894 0.75513 0.77197 0.79555 0.81868 0.84866 0.85377 0.87916 0.88659 0.92209 0.93443 0.95178 0.95445 0.98155 0.98641 0.98948 1.00137 1.00380 1.01072 1.03385 1.04711 1.04944 1.06196 1.07319 1.07754 1.08070 1.12793 1.14249 1.15877 1.18018 1.19358 1.19934 1.20983 1.21272 1.22971 1.23540 1.33856 1.35343 1.36243 1.37619 1.44154 1.44676 1.49938 22.27220 22.41438 22.49776 22.52165 22.55133 22.56329 22.56864 22.58987 22.61675 22.64827 22.65092 22.67350 22.67522 22.70011 22.70786 22.71676 22.75950 22.78852 31.48333 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.023449 -0.376341 -0.571326 -0.335007 0.509455 -0.358874 -0.424125 -0.424427 0.343555 -0.693460 -0.394115 -0.394762 0.358880 -0.383667 -0.382496 -0.381436 -0.381980 0.392184 -0.261688 0.207403 0.207615 0.207843 0.207897 0.188532 0.188361 0.197145 0.197201 0.234982 0.235038 0.210172 0.217583 0.210137 0.235214 0.235694 0.245881 0.246191 0.255087 0.255104 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 C C C C C C C C C C C C C C C C C C -0.023449 0.038676 -0.155586 0.041886 0.509455 0.035472 -0.189143 -0.189389 0.343555 -0.055568 -0.158901 -0.159068 0.358880 -0.137787 -0.136305 -0.126349 -0.126876 0.392184 -0.261688 0.00000 -2.50492944e+00 2.19083700e-01 2.74263041e-01 3.80446519e+02 -1.56642478e+01 1.64524988e+02 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