Gaussian 09 GINC-KIMIK2023 CBGUSER 000050319 EM64L-G09RevD.01 16-May-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 232.19529999999992 0 1 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,4,5,7,8,3,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:39NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s2;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s4;s4;s5;s5;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28147.inp" -scrdir="/scratch/" chk=000050319.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050319 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 5 6 3 9 26 4 5 20 21 22 23 24 7 8 25 10 12 11 13 27 28 29 14 30 15 31 16 32 17 33 18 34 19 35 18 36 19 37 38 39 1.4835 1.4834 1.4787 1.4405 1.4596 1.0196 1.5352 1.5353 1.0984 1.0993 1.0953 1.0956 1.0984 1.4917 1.5329 1.1022 1.3949 1.3948 1.3747 1.3746 1.0945 1.0951 1.095 1.395 1.0863 1.3949 1.085 1.3948 1.0864 1.3949 1.0851 1.3947 1.0861 1.3948 1.0861 1.3948 1.0862 1.3949 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 5 3 3 9 2 2 2 4 4 5 1 1 1 3 3 21 1 1 1 3 3 23 1 1 1 7 7 8 6 6 10 6 6 11 2 2 2 27 27 28 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 5 6 6 9 26 26 4 5 20 5 20 20 3 21 22 21 22 22 3 23 24 23 24 24 7 8 25 8 25 25 10 12 12 11 13 13 27 28 29 28 29 29 14 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 18 36 36 19 37 37 16 38 38 17 39 39 88.4569 110.2953 110.2954 109.5124 114.8547 109.4175 112.7521 112.7569 115.798 84.7537 112.5295 114.402 88.3156 116.6691 115.5714 113.7781 112.9446 108.5268 88.3151 113.9577 116.6416 114.4468 115.2777 107.5501 113.1529 111.2959 107.4697 112.8975 106.868 104.5244 119.9972 120.0008 120.002 118.514 118.5085 122.9775 109.3186 111.393 111.6451 107.3499 107.8824 109.0968 119.9964 121.1287 118.8722 118.517 122.2406 119.2397 119.9981 121.9286 118.065 118.5134 123.6022 117.8055 119.9964 120.0088 119.9947 119.9914 120.0082 120.0004 120.0022 120.0209 119.9764 119.993 120.0283 119.9746 120.0049 120.0017 119.9933 120.0077 119.9965 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 9 9 9 26 26 26 3 3 3 26 26 26 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 1 1 8 8 25 25 1 1 7 7 25 25 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 3 21 22 3 21 22 3 23 24 3 23 24 7 8 25 7 8 25 4 5 20 4 5 20 27 28 29 27 28 29 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 10 12 10 12 10 12 11 13 11 13 11 13 14 30 14 30 16 32 16 32 15 31 15 31 17 33 17 33 18 34 18 34 19 35 19 35 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 39 14 38 14 38 15 39 15 39 24.1644 -91.7241 138.891 135.264 19.3756 -110.0094 -24.1622 -140.2654 93.4301 -135.2618 108.635 -17.6695 -179.9996 51.6209 -62.2617 -83.9059 147.7146 33.832 -178.3085 87.7695 -46.6874 58.1281 -35.7938 -170.2507 178.0857 59.6146 -62.6272 -55.2064 -173.6775 64.0807 -135.8955 -17.3585 106.9448 -23.3933 95.1437 -140.5531 90.8783 -150.5847 -26.2814 135.8928 -108.4573 17.0626 23.3954 139.0454 -95.4347 -88.9915 26.6585 152.1784 149.9807 -30.0017 -82.4732 97.5444 31.8919 -148.0905 -150.0265 29.9969 81.4572 -98.5194 -34.3159 145.7074 -179.9843 -0.579 -0.0019 179.4034 179.9836 -1.0825 0.0013 178.9351 -179.9848 0.6179 -0.0092 -179.4066 179.9821 3.2885 0.0066 -176.6871 0.0013 179.8739 -179.4173 0.4552 0.013 -179.9056 179.4288 -0.4898 0.0 179.7634 -178.9746 0.7888 -0.0076 -179.2817 176.8793 -2.3949 -0.0001 -179.9804 -179.8726 0.147 -0.0144 179.8487 179.9042 -0.2328 -0.0006 179.9797 -179.7641 0.2162 0.0117 -179.8514 179.2862 -0.5769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10842 LenP2D= 35088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.94D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00381 0.00454 0.00625 0.00923 0.00937 0.01594 0.01681 0.01923 0.02152 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02161 0.02164 0.02174 0.02206 0.02219 0.02290 0.02313 0.02393 0.02445 0.02596 0.03828 0.04498 0.04903 0.05000 0.05311 0.05809 0.06117 0.06477 0.06604 0.06792 0.06951 0.07578 0.07653 0.07847 0.08771 0.10020 0.11782 0.12513 0.15554 0.15894 0.15954 0.15997 0.16000 0.16000 0.16000 0.16001 0.16007 0.16029 0.16042 0.16081 0.16124 0.18217 0.19218 0.21975 0.21990 0.22003 0.22037 0.22325 0.23181 0.23349 0.24138 0.24717 0.25411 0.25834 0.27329 0.29329 0.31963 0.32505 0.33069 0.33635 0.33821 0.33922 0.34179 0.34215 0.34238 0.34304 0.34437 0.34572 0.35182 0.35251 0.35257 0.35265 0.35269 0.35270 0.35272 0.35348 0.35393 0.35420 0.36388 0.37477 0.40392 0.42196 0.42490 0.42589 0.43409 0.44471 0.46033 0.46290 0.46336 0.46525 0.46818 0.47978 0.48844 0.50000 RFO step: Lambda=-1.05288236D-08. 1 2 3 0.00194107 0.00000180 0.00000000 0.00000109 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.85271 2.85210 2.79261 2.74732 2.78555 1.94165 2.94770 3.00358 2.08673 2.10917 2.08145 2.08418 2.10980 2.90665 2.90521 2.12192 2.67595 2.67782 2.67507 2.67889 2.08711 2.08996 2.10996 2.67018 2.07410 2.67201 2.07407 2.66906 2.07015 2.66704 2.06988 2.67258 2.07127 2.67096 2.07125 2.67322 2.07166 2.67499 2.07146 2.07109 2.07104 1.59063 2.06235 2.06671 2.02987 1.96461 1.97404 2.02955 2.12991 1.89686 1.50777 1.94743 1.92506 1.55371 1.97299 2.01032 1.93726 2.06639 1.90412 1.53482 2.00284 1.97452 2.08083 1.93664 1.91098 1.92803 1.92179 1.93165 1.94249 1.87082 1.86770 2.09374 2.11301 2.07609 2.10078 2.10563 2.07665 1.91407 1.90789 2.00134 1.87497 1.88570 1.87557 2.10692 2.08638 2.08987 2.10655 2.08621 2.09042 2.10252 2.06968 2.11095 2.10237 2.07374 2.10701 2.09531 2.09309 2.09478 2.09478 2.09313 2.09526 2.09965 2.09087 2.09267 2.09940 2.09153 2.09226 2.08585 2.09806 2.09928 2.08657 2.09786 2.09876 0.31726 -1.64568 2.43204 2.47098 0.50804 -1.69742 -0.31132 -2.43056 1.64267 -2.46147 1.70248 -0.50747 -3.05453 1.07609 -0.98533 -1.16304 2.96758 0.90616 -3.13706 1.34718 -0.92274 0.82839 -0.97056 3.04271 3.09049 1.03911 -1.06789 -0.87926 -2.93064 1.24555 -2.46843 -0.47213 1.74951 -0.30130 1.69500 -2.36654 1.62581 -2.66107 -0.43943 2.37746 -1.85698 0.38730 0.30153 2.35028 -1.68863 -1.64783 0.40093 2.64521 2.59750 -0.57287 -1.54518 1.56764 0.49157 -2.67880 -2.37987 0.77910 1.75922 -1.36500 -0.27944 2.87953 3.10399 -0.03225 -0.00943 3.13751 -3.10800 0.04293 0.00510 -3.12716 -3.11394 0.02851 0.01057 -3.13017 3.11890 -0.03445 -0.00555 3.12428 0.00655 -3.13870 -3.14040 -0.00247 -0.00724 3.14047 3.13350 -0.00198 0.00210 -3.14004 3.13413 -0.00800 -0.00278 3.14005 -3.13240 0.01044 0.00075 3.13914 -3.13717 0.00122 -0.00122 -3.13871 3.13425 -0.00324 -0.00505 3.13975 3.13709 -0.00130 0.00619 -3.13951 -3.13665 0.00084 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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0.00035 0.00031 0.00033 0.00030 0.00029 0.00033 0.00026 0.00030 0.00024 0.00028 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00005 0.00005 0.00000 0.00001 -0.00007 -0.00006 -0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00004 0.00004 0.00002 0.00003 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00002 -0.00001 0.00003 -0.00008 -0.00009 0.00009 -0.00003 0.00001 0.00002 0.00010 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00008 -0.00002 0.00001 0.00002 0.00001 -0.00006 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00007 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00005 0.00000 0.00001 0.00001 0.00002 0.00018 0.00006 0.00008 -0.00008 0.00000 0.00003 0.00013 0.00001 -0.00007 -0.00007 -0.00006 -0.00007 0.00010 0.00003 -0.00007 0.00004 -0.00002 -0.00003 0.00009 -0.00001 0.00003 -0.00001 -0.00006 0.00000 -0.00016 -0.00005 0.00023 0.00005 -0.00007 -0.00002 0.00008 -0.00006 0.00008 -0.00007 -0.00001 0.00002 -0.00008 0.00009 -0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00003 0.00000 -0.00002 0.00001 0.00017 -0.00018 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00023 0.00032 0.00024 0.00039 0.00048 0.00040 -0.00023 -0.00028 -0.00026 -0.00049 -0.00053 -0.00051 -0.00072 -0.00090 -0.00068 -0.00051 -0.00068 -0.00047 0.00091 0.00089 0.00085 0.00091 0.00089 0.00085 -0.00123 -0.00118 -0.00118 -0.00127 -0.00121 -0.00121 -0.00032 -0.00026 -0.00033 -0.00021 -0.00014 -0.00021 -0.00031 -0.00024 -0.00031 0.00024 0.00033 0.00026 0.00021 0.00030 0.00023 0.00031 0.00041 0.00034 0.00117 0.00116 0.00112 0.00111 0.00120 0.00119 0.00277 0.00247 0.00273 0.00242 0.00258 0.00228 0.00001 0.00008 0.00002 0.00008 0.00001 0.00009 0.00000 0.00007 -0.00040 -0.00044 -0.00010 -0.00014 0.00042 0.00052 0.00012 0.00022 -0.00001 -0.00002 -0.00008 -0.00009 0.00000 -0.00002 0.00005 0.00003 -0.00002 0.00001 -0.00010 -0.00007 -0.00004 -0.00003 -0.00015 -0.00014 -0.00001 -0.00002 0.00000 -0.00001 0.00008 0.00005 0.00010 0.00007 0.00002 0.00003 0.00000 0.00001 -0.00006 -0.00003 -0.00007 -0.00005 2.85263 2.85200 2.79271 2.74729 2.78556 1.94167 2.94781 3.00358 2.08672 2.10918 2.08145 2.08420 2.10984 2.90657 2.90519 2.12193 2.67597 2.67783 2.67501 2.67892 2.08713 2.08996 2.10998 2.67018 2.07411 2.67209 2.07407 2.66909 2.07015 2.66703 2.06987 2.67259 2.07127 2.67092 2.07125 2.67322 2.07166 2.67504 2.07146 2.07110 2.07105 1.59066 2.06252 2.06678 2.02994 1.96454 1.97404 2.02958 2.13004 1.89687 1.50770 1.94736 1.92499 1.55365 1.97309 2.01035 1.93718 2.06643 1.90409 1.53479 2.00293 1.97451 2.08087 1.93663 1.91091 1.92803 1.92162 1.93160 1.94271 1.87087 1.86763 2.09372 2.11309 2.07603 2.10085 2.10557 2.07664 1.91408 1.90781 2.00144 1.87496 1.88568 1.87557 2.10696 2.08636 2.08985 2.10657 2.08625 2.09037 2.10254 2.06967 2.11093 2.10238 2.07391 2.10683 2.09532 2.09307 2.09480 2.09477 2.09310 2.09530 2.09966 2.09086 2.09267 2.09939 2.09155 2.09224 2.08582 2.09808 2.09928 2.08656 2.09788 2.09873 0.31749 -1.64535 2.43228 2.47137 0.50853 -1.69702 -0.31156 -2.43084 1.64242 -2.46195 1.70195 -0.50798 -3.05525 1.07520 -0.98601 -1.16355 2.96690 0.90569 -3.13615 1.34807 -0.92189 0.82929 -0.96967 3.04356 3.08926 1.03793 -1.06906 -0.88053 -2.93185 1.24433 -2.46876 -0.47239 1.74918 -0.30151 1.69486 -2.36676 1.62550 -2.66131 -0.43974 2.37769 -1.85664 0.38757 0.30173 2.35058 -1.68839 -1.64751 0.40133 2.64554 2.59867 -0.57171 -1.54406 1.56875 0.49277 -2.67761 -2.37710 0.78156 1.76194 -1.36257 -0.27686 2.88181 3.10400 -0.03217 -0.00941 3.13760 -3.10799 0.04301 0.00510 -3.12708 -3.11433 0.02807 0.01047 -3.13032 3.11932 -0.03393 -0.00544 3.12451 0.00654 -3.13872 -3.14048 -0.00255 -0.00723 3.14045 3.13355 -0.00195 0.00208 -3.14003 3.13404 -0.00807 -0.00282 3.14003 -3.13254 0.01031 0.00075 3.13912 -3.13717 0.00120 -0.00114 -3.13866 3.13435 -0.00316 -0.00502 3.13979 3.13708 -0.00129 0.00613 -3.13954 -3.13672 0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.010527 0.001941 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.169094e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 5 6 3 9 26 4 5 20 21 22 23 24 7 8 25 10 12 11 13 27 28 29 14 30 15 31 16 32 17 33 18 34 19 35 18 36 19 37 38 39 1.5096 1.5093 1.4778 1.4538 1.474 1.0275 1.5599 1.5894 1.1042 1.1161 1.1015 1.1029 1.1165 1.5381 1.5374 1.1229 1.4161 1.417 1.4156 1.4176 1.1044 1.106 1.1165 1.413 1.0976 1.414 1.0976 1.4124 1.0955 1.4113 1.0953 1.4143 1.0961 1.4134 1.0961 1.4146 1.0963 1.4155 1.0962 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 5 3 3 9 2 2 2 4 4 5 1 1 1 3 3 21 1 1 1 3 3 23 1 1 1 7 7 8 6 6 10 6 6 11 2 2 2 27 27 28 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 5 6 6 9 26 26 4 5 20 5 20 20 3 21 22 21 22 22 3 23 24 23 24 24 7 8 25 8 25 25 10 12 12 11 13 13 27 28 29 28 29 29 14 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 18 36 36 19 37 37 16 38 38 17 39 39 91.1364 118.1638 118.4139 116.3029 112.5641 113.104 116.2846 122.0351 108.682 86.3888 111.5795 110.2976 89.0213 113.0439 115.1829 110.9965 118.3956 109.0978 87.9386 114.7542 113.1319 119.223 110.9613 109.4909 110.4678 110.1103 110.6755 111.2962 107.1901 107.0112 119.9626 121.0663 118.951 120.3656 120.6438 118.9833 109.6679 109.314 114.6685 107.4281 108.0425 107.4625 120.7176 119.5409 119.7408 120.6966 119.5312 119.7722 120.4654 118.5837 120.9487 120.4572 118.8167 120.7226 120.0526 119.925 120.0221 120.022 119.9275 120.0496 120.301 119.7978 119.9011 120.2866 119.8359 119.8775 119.5102 120.2099 120.2797 119.5515 120.1983 120.2498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 9 9 9 26 26 26 3 3 3 26 26 26 2 2 2 5 5 5 20 20 20 2 2 2 4 4 4 20 20 20 1 1 8 8 25 25 1 1 7 7 25 25 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 3 21 22 3 21 22 3 23 24 3 23 24 7 8 25 7 8 25 4 5 20 4 5 20 27 28 29 27 28 29 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 10 12 10 12 10 12 11 13 11 13 11 13 14 30 14 30 16 32 16 32 15 31 15 31 17 33 17 33 18 34 18 34 19 35 19 35 18 36 18 36 19 37 19 37 16 38 16 38 17 39 17 39 14 38 14 38 15 39 15 18.1778 -94.2905 139.3458 141.577 29.1087 -97.2551 -17.8375 -139.261 94.1181 -141.0317 97.5448 -29.0761 -175.012 61.6555 -56.4552 -66.6375 170.03 51.9192 -179.7404 77.1877 -52.869 47.463 -55.6088 174.3345 177.0723 59.5368 -61.1854 -50.3778 -167.9133 71.3645 -141.4309 -27.0513 100.2396 -17.2634 97.1162 -135.5929 93.1521 -152.4683 -25.1775 136.2182 -106.3969 22.1909 17.2761 134.661 -96.7512 -94.4136 22.9713 151.5591 148.8257 -32.8231 -88.5323 89.8189 28.1648 -153.484 -136.3568 44.6389 100.7958 -78.2086 -16.0106 164.9851 177.8457 -1.8478 -0.5403 179.7662 -178.0752 2.4595 0.2923 -179.173 -178.4154 1.6336 0.6053 -179.3457 178.6998 -1.9738 -0.3181 179.0083 0.3756 -179.8342 -179.9316 -0.1413 -0.4146 179.9358 179.5363 -0.1133 0.1201 -179.9108 179.5726 -0.4582 -0.1595 179.9118 -179.473 0.5983 0.0432 179.8598 -179.7468 0.0697 -0.0697 -179.8346 179.5794 -0.1854 -0.2891 179.8945 179.7417 -0.0747 0.3547 -179.8805 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,4,5,7,8,3,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:39NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s2;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s4;s4;s5;s5;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.315113 0.000000 2.103259 1.440548 0.000000 1.483530 2.478399 1.535163 0.000000 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0.83392 0.93013 0.13533 0.14349 0.20439 1.17430 0.81396 0.75168 0.52736 0.80065 0.92031 0.93429 0.20302 0.06367 0.20641 1.17437 0.81410 0.75497 0.50796 0.86804 0.83358 0.92490 0.15005 0.13152 0.08491 1.17438 0.81409 0.75503 0.51361 0.78888 0.91331 0.92331 0.23128 0.04707 0.08780 1.17438 0.81408 0.75518 0.51149 0.86094 0.83737 0.92700 0.07278 0.16330 0.11658 1.17438 0.81408 0.75482 0.52022 0.78234 0.91774 0.92585 0.19378 0.04961 0.12154 1.17438 0.81413 0.75500 0.52105 0.87368 0.84407 0.90898 0.17443 0.19837 -0.01244 1.17437 0.81413 0.75488 0.52071 0.79353 0.92763 0.90693 0.21322 0.15690 -0.01072 0.51859 0.20538 0.51559 0.26585 0.52297 0.23244 0.52241 0.23490 0.51719 0.29696 0.52236 0.27934 0.51048 0.24219 0.51827 0.25285 0.51739 0.25285 0.52188 0.27604 0.52239 0.25108 0.52204 0.24140 0.51673 0.21628 0.51904 0.19430 0.52131 0.25161 0.52135 0.24997 0.52129 0.25088 0.52159 0.24769 0.52098 0.24838 0.52070 0.24747 0.3481 -0.7676 1.2124 1.4766 -114.7963 -109.2490 -102.8625 -4.8615 -1.7277 -0.4921 -5.8270 -0.2797 6.1067 -4.8615 -1.7277 -0.4921 -42.3829 38.0612 -1.5666 -36.5466 -46.5136 8.0202 -10.7152 5.3646 -14.3134 -9.4459 -4143.9937 -2911.9453 -626.2719 -10.7581 -37.1371 0.4933 10.3779 -10.5800 7.0112 -1102.6448 -716.8883 -568.3454 -1.3951 -5.9628 18.1334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,4,5,7,8,3,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:39NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s2;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s4;s4;s5;s5;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.434669 0.000000 2.152108 1.453817 0.000000 1.509588 2.560312 1.559858 0.000000 1.509265 2.662941 1.589425 2.155716 0.000000 1.477788 4.546768 3.473895 2.562930 2.565994 0.000000 2.477779 5.584868 4.448605 3.887375 3.129743 1.538134 0.000000 2.471771 5.468655 4.397038 3.069745 3.878684 1.537369 2.539098 0.000000 4.517070 1.474050 2.487087 3.902024 3.387473 5.680364 6.482331 6.757297 0.000000 3.735986 6.534412 5.572780 5.031932 4.185961 2.558648 1.416053 3.365649 7.385373 0.000000 3.673428 6.236850 5.390317 3.987637 4.954705 2.562746 3.479429 1.415585 7.597638 3.831009 0.000000 2.885864 6.001779 4.710233 4.383800 3.389040 2.573586 1.417043 3.392654 6.725366 2.440463 4.557347 0.000000 2.943913 5.995320 4.770449 3.456307 4.442495 2.568031 3.281955 1.417609 7.248274 4.309866 2.440953 3.601989 0.000000 4.890032 7.676779 6.681608 6.285694 5.189716 3.864127 2.458842 4.599692 8.379790 1.413000 5.074002 2.823895 5.334983 0.000000 4.837457 7.340121 6.493231 4.991862 6.216638 3.867409 4.688792 2.459020 8.749918 5.012036 1.413969 5.601860 2.824446 6.118288 0.000000 4.271954 7.224325 5.976469 5.776659 4.565857 3.871779 2.456103 4.619192 7.799053 2.818706 5.643511 1.412407 4.781097 2.443809 6.611997 0.000000 4.303714 7.129464 5.981820 4.571325 5.811229 3.866987 4.542215 2.455563 8.441947 5.386853 2.819027 4.854152 1.411334 6.337303 2.444390 5.892129 0.000000 5.109894 7.984961 6.858676 6.603395 5.352276 4.382243 2.844606 5.120280 8.569633 2.449133 5.864925 2.451972 5.536574 1.414267 6.841210 1.414608 6.562372 0.000000 5.095251 7.740359 6.751679 5.240497 6.581737 4.380958 5.127641 2.843809 9.133200 5.686885 2.448854 5.728923 2.451675 6.685243 1.413410 6.722890 1.415542 7.154342 0.000000 2.695821 2.088396 1.104248 2.218003 2.227852 4.155008 4.988553 4.960466 2.688243 6.230022 6.084670 4.955291 5.041548 7.235301 7.087332 6.166670 6.207478 7.212359 7.144371 0.000000 2.200829 2.672855 2.219579 1.116125 2.733120 2.721160 4.185131 3.130840 4.122929 5.100332 3.669136 4.977513 3.837056 6.450601 4.696960 6.351432 4.822859 6.989599 5.196991 3.104094 0.000000 2.215193 3.244380 2.297929 1.101454 3.096056 3.190398 4.510274 3.222883 4.552972 5.730621 4.133040 4.862232 3.199058 6.962368 4.868217 6.264285 4.096451 7.193601 4.856472 2.528139 1.806484 0.000000 2.210942 3.394035 2.335444 3.094489 1.102901 3.191559 3.276914 4.524813 3.743599 4.332536 5.711802 3.110138 4.920209 5.078434 6.955364 4.078799 6.316394 4.976152 7.216502 2.543271 3.804889 3.880815 0.000000 2.201882 2.800696 2.245524 2.732461 1.116458 2.727451 3.227496 4.164960 3.457103 3.949201 5.006244 3.800608 5.017444 4.980048 6.361485 4.858139 6.365819 5.372051 6.947579 3.111964 2.886299 3.804345 1.812336 0.000000 2.148595 4.415462 3.655685 2.832135 2.804661 1.122872 2.155825 2.152769 5.563164 2.641485 2.605293 3.423535 3.445311 4.038528 4.013480 4.586537 4.600240 4.837195 4.831705 4.547963 2.565040 3.635273 3.595918 2.526277 0.000000 3.599867 1.027479 2.077417 2.740011 2.917859 4.425817 5.528051 5.347886 2.101705 6.307214 5.915234 6.170376 6.084914 7.509585 7.052972 7.391099 7.189937 7.994011 7.626905 2.969471 2.435215 3.551298 3.802651 2.694422 4.047651 0.000000 5.440183 2.118609 3.418709 4.678219 4.363508 6.514043 7.388267 7.545234 1.104449 8.206739 8.256756 7.735562 8.105200 9.234781 9.384887 8.813716 9.245515 9.515011 9.839657 3.684512 4.698612 5.294905 4.792438 4.270285 6.263005 2.403950 0.000000 4.833492 2.115269 2.753026 4.213030 3.790759 6.151862 6.914168 7.149911 1.105961 7.945448 8.108739 6.959451 7.438716 8.890145 9.193213 8.015540 8.601137 8.925637 9.418543 2.487667 4.652502 4.661637 3.959301 4.134548 6.213986 2.990436 1.781754 0.000000 4.578823 2.189369 2.851633 4.317123 3.211688 5.640126 6.205077 6.895194 1.116544 6.998892 7.771876 6.396424 7.468422 7.866400 9.018450 7.329771 8.752524 8.019826 9.461737 3.112941 4.566932 5.114126 3.347740 3.112976 5.497731 2.607800 1.797319 1.791908 0.000000 4.074716 6.582023 5.793171 5.148798 4.532045 2.751685 2.177719 3.427820 7.510991 1.097569 3.508588 3.435627 4.607872 2.177137 4.712231 3.916272 5.579501 3.441813 5.627311 6.591086 4.975760 5.888814 4.889821 4.097090 2.411155 6.190159 8.224710 8.186288 7.172769 0.000000 3.979211 6.205487 5.541548 4.269433 5.025625 2.759043 3.622528 2.177177 7.530386 3.666332 1.097550 4.901846 3.435982 4.950335 2.178332 5.924758 3.916553 5.950329 3.441682 6.380184 3.729948 4.632832 5.839897 4.831386 2.344151 5.721874 8.104145 8.173180 7.639648 3.053441 0.000000 2.545843 5.587713 4.197313 3.936966 3.109800 2.758328 2.166446 3.462304 6.294048 3.426884 4.799603 1.095477 3.349679 3.919250 5.765562 2.187780 4.624871 3.450034 5.697222 4.234990 4.729345 4.262822 2.761820 3.818467 3.756747 5.919005 7.348888 6.376460 6.072511 4.331662 5.292729 0.000000 2.676087 5.752144 4.402094 3.330887 4.070886 2.753471 3.267585 2.169388 6.876612 4.504852 3.428641 3.179988 1.095331 5.409628 3.919681 4.366861 2.184294 5.356674 3.448300 4.466546 4.004929 3.034645 4.360724 4.836651 3.798603 6.015154 7.813173 6.934912 7.066485 5.009563 4.333815 2.637035 0.000000 5.850533 8.489068 7.590379 7.186069 6.098631 4.735517 3.449111 5.401003 9.173818 2.177880 5.651340 3.919952 6.225087 1.096067 6.636562 3.438837 7.133216 2.180065 7.319203 8.209580 7.237935 7.897347 6.026676 5.751382 4.727560 8.230216 9.969092 9.754777 8.617567 2.504273 5.380042 5.015274 6.401746 0.000000 5.777668 8.065807 7.343808 5.848557 7.087435 4.740446 5.533024 3.449256 9.491651 5.651402 2.178772 6.542929 3.920490 6.723135 1.096058 7.490485 3.439584 7.573809 2.179581 8.006396 5.399564 5.760707 7.874374 7.116265 4.691666 7.674392 10.047680 10.002528 9.770178 5.182082 2.505792 6.787752 5.015693 7.098101 0.000000 4.916708 7.752394 6.462316 6.382994 5.136597 4.748133 3.446721 5.432078 8.214237 3.914969 6.543106 2.176148 5.366893 3.438158 7.432582 1.096274 6.420240 2.179241 7.381729 6.476712 7.082048 6.780288 4.477966 5.564216 5.547250 8.038861 9.267974 8.299656 7.731737 5.012534 6.914522 2.520600 4.781908 4.346361 8.354870 0.000000 4.973613 7.726249 6.529537 5.204785 6.450161 4.742227 5.313062 3.446514 8.985894 6.235916 3.915188 5.378515 2.175508 7.075748 3.438190 6.333971 1.096170 7.122624 2.179742 6.584173 5.596606 4.573184 6.853601 7.126413 5.570034 7.900749 9.819115 9.021480 9.334049 6.537807 5.012706 5.002074 2.516320 7.909261 4.346478 6.699623 0.000000 6.174513 8.979446 7.865218 7.674749 6.342799 5.478159 3.940580 6.176644 9.479857 3.443319 6.877663 3.445681 6.529045 2.182003 7.789638 2.183058 7.484665 1.095975 8.067685 8.172617 8.077673 8.256224 5.872505 6.347202 5.911263 9.004157 10.426481 9.811521 8.865027 4.347812 6.950553 4.358603 6.320594 2.514128 8.484274 2.513723 7.982021 0.000000 6.158690 8.706266 7.747328 6.223698 7.650728 5.476880 6.185164 3.939758 10.113683 6.689896 3.443188 6.733929 3.445051 7.620788 2.181086 7.661790 2.183559 8.069549 1.095949 8.096141 6.161292 5.743757 8.280892 8.031491 5.905596 8.595856 10.794192 10.368923 10.489214 6.607596 4.347963 6.682779 4.355882 8.202950 2.513518 8.271999 2.513707 8.931842 0.000000 0.3934880 0.2833859 0.1889566 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10761 LenP2D= 34561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.80D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.858015460418 -767.972772621368 -0.114757160950 -768.157233614392 -0.184460993024 -768.157652260626 -0.000418646234 -768.162935138038 -0.005282877412 -768.163272491943 -0.000337353905 -768.163291828451 -0.000019336509 -768.163193181627 0.000098646824 -768.163193347549 -0.000000165922 -768.163193567061 -0.000000219511 -768.163193788989 -0.000000221928 -768.163193803080 -0.000000014092 -768.163193803634 -0.000000000554 -768.163193803669 -0.000000000035 -768.163193803682 -0.000000000014 -768.163193804 15 7.656038230339e+02 -4.551433841036e+03 1.634530809978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36947461e-01 -3.02000344e-01 4.76992847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027818520 0.008635847 0.018886571 0.035509765 0.003664195 -0.016734056 -0.007467898 0.015158767 0.036964207 0.022514060 0.019508349 -0.031423609 0.000032427 -0.046059855 -0.037412724 -0.000979048 0.014647616 0.002016084 0.006453645 0.002240680 -0.004424209 0.013345455 -0.050833625 -0.002185658 0.011243237 0.001631058 0.011075757 -0.003674175 -0.002034331 0.008430156 -0.008797745 0.015632212 0.016574688 -0.001916136 -0.003424313 -0.014069513 -0.004967122 0.018240341 -0.025459847 -0.006277406 -0.001036764 0.008839274 -0.006308343 0.006557017 0.011255097 -0.002566667 -0.004217524 -0.007443081 0.000003891 0.006865023 -0.010098812 -0.010780399 -0.009683145 -0.001758419 -0.003783654 0.013654382 -0.001456627 0.006286196 -0.001271936 0.003807579 -0.000635345 -0.000732737 0.007569047 -0.004677229 0.007010077 -0.001935053 -0.005957056 -0.008072381 -0.000696648 0.000332397 0.005926984 0.009462543 0.002697239 -0.000445240 0.011726526 -0.008748484 0.005724709 0.002152743 0.006603684 -0.001275373 0.004404262 0.001349162 0.000603580 -0.005312935 -0.001626631 -0.015621500 -0.000676430 0.002980229 0.003877299 0.005514467 0.000396280 -0.005483310 0.005084324 0.007641244 0.004119851 -0.000205630 0.004150937 -0.008026611 -0.000365494 -0.004059471 -0.001469744 0.005307611 -0.002923456 0.003590558 0.005114064 -0.001105478 -0.003120530 -0.005896780 0.000736757 0.003666067 -0.005813053 -0.005240942 -0.004696551 -0.000423999 -0.001965399 0.006550858 -0.000392423 0.050833625 0.012249861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.201425245955 -768.201554470196 -0.000129224240 -768.201554254380 0.000000215816 -768.201780887626 -0.000226633246 -768.201780692489 0.000000195137 -768.201781299219 -0.000000606730 -768.201781403711 -0.000000104492 -768.201781411317 -0.000000007606 -768.201781411980 -0.000000000663 -768.201781412072 -0.000000000093 -768.201781412055 0.000000000018 -768.201781412 11 7.641483283705e+02 -4.486522050219e+03 1.603043737039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.988007 -13.982267 -9.934960 -9.928348 -9.913856 -9.912716 -9.910794 -9.909621 -9.908863 -9.902581 -9.901833 -9.901475 -9.901159 -9.900995 -9.900680 -9.900350 -9.899886 -9.896228 -9.895160 -0.862191 -0.814672 -0.775727 -0.767164 -0.716147 -0.669938 -0.667796 -0.666916 -0.651110 -0.610624 -0.602825 -0.568677 -0.545231 -0.535193 -0.533267 -0.515809 -0.494968 -0.460464 -0.458116 -0.445646 -0.426865 -0.418457 -0.406695 -0.399588 -0.391099 -0.384673 -0.381085 -0.372372 -0.368239 -0.366178 -0.364079 -0.348444 -0.345022 -0.332723 -0.322692 -0.320877 -0.313624 -0.309789 -0.293946 -0.293242 -0.292382 -0.282856 -0.280006 -0.222736 -0.222545 -0.218701 -0.207756 -0.172793 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2.980341 2.280110 2.300845 2.490030 2.587953 2.374914 2.608728 2.661940 2.892212 2.809554 2.927483 2.903888 2.917887 2.892296 2.920347 2.926657 2.767235 2.902704 2.951878 3.023984 2.994944 2.750489 3.075805 2.584009 2.887040 2.798799 2.765210 2.643013 2.694408 2.657046 2.611512 2.639441 2.608179 2.649102 2.704041 2.673501 3.038175 2.773996 2.766589 2.907959 2.947298 2.837325 2.981858 2.964942 3.621737 3.978407 57.411033 57.405181 57.408950 57.408173 57.405530 57.402459 57.403028 57.404305 57.401773 57.384622 57.388868 57.395470 57.397574 57.399976 57.390063 57.382263 57.386122 80.072585 80.071752 7.641483283705D+02 PT4227.100S 2017-05-16T19:36:42.000+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 39 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.109616 -0.277257 -0.170452 -0.462321 -0.480248 -0.367825 0.489699 0.511303 -0.666043 -0.423203 -0.430071 -0.402079 -0.395642 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.98801 -13.98227 -9.93496 -9.92835 -9.91386 -9.91272 -9.91079 -9.90962 -9.90886 -9.90258 -9.90183 -9.90148 -9.90116 -9.90100 -9.90068 -9.90035 -9.89989 -9.89623 -9.89516 -0.86219 -0.81467 -0.77573 -0.76716 -0.71615 -0.66994 -0.66780 -0.66692 -0.65111 -0.61062 -0.60283 -0.56868 -0.54523 -0.53519 -0.53327 -0.51581 -0.49497 -0.46046 -0.45812 -0.44565 -0.42686 -0.41846 -0.40670 -0.39959 -0.39110 -0.38467 -0.38109 -0.37237 -0.36824 -0.36618 -0.36408 -0.34844 -0.34502 -0.33272 -0.32269 -0.32088 -0.31362 -0.30979 -0.29395 -0.29324 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0.08175 0.04703 -0.07202 -0.00551 -0.02562 -0.01680 -0.07178 0.01966 0.03095 0.01347 0.02942 -0.00450 -0.04308 -0.04392 0.03487 0.02305 0.00306 0.00071 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15953 0.83066 0.83765 0.81141 0.90440 0.88913 1.18120 0.08781 0.09619 0.34742 1.15929 0.83109 0.83099 0.73364 1.01386 1.09324 0.95522 0.20328 0.33082 0.14949 1.17440 0.81414 0.73589 0.54711 0.83066 0.85157 0.89429 0.06285 0.06394 0.15443 1.17439 0.81411 0.73782 0.64440 0.77758 0.89798 0.93653 0.05222 0.13957 0.25435 1.17441 0.81414 0.73808 0.63681 0.82136 0.85708 0.92585 0.07909 0.13716 0.23530 1.17434 0.81390 0.72479 0.72128 0.83093 0.88451 0.89191 0.05443 0.06644 0.21525 1.17442 0.81390 0.75616 0.40716 0.84800 0.81933 0.90882 -0.01966 0.03830 -0.23028 1.17442 0.81389 0.75629 0.40236 0.78744 0.86950 0.91974 0.15481 -0.10835 -0.27024 1.17428 0.81443 0.73345 0.68809 0.88390 0.84648 0.94593 0.16909 0.14413 0.23658 1.17438 0.81404 0.75092 0.55585 0.85834 0.83724 0.91922 0.13307 0.17744 0.20967 1.17439 0.81405 0.75123 0.55475 0.78850 0.89640 0.92883 0.22728 0.10520 0.20644 1.17438 0.81401 0.75169 0.55788 0.87021 0.83121 0.91409 0.14923 0.14181 0.17370 1.17438 0.81400 0.75231 0.55553 0.78169 0.90442 0.92861 0.20680 0.08226 0.15741 1.17442 0.81414 0.75517 0.52136 0.86072 0.82885 0.91391 0.15733 0.13716 0.06366 1.17442 0.81414 0.75508 0.52214 0.78028 0.89720 0.92627 0.22447 0.08237 0.04923 1.17441 0.81412 0.75433 0.52757 0.85180 0.83247 0.91988 0.07334 0.16025 0.12987 1.17442 0.81412 0.75468 0.52680 0.77639 0.89449 0.93328 0.20913 0.03036 0.12087 1.17442 0.81417 0.75486 0.53643 0.86439 0.83941 0.89867 0.16758 0.19935 -0.00426 1.17442 0.81417 0.75495 0.53740 0.78292 0.90965 0.90950 0.22921 0.15359 -0.02118 0.51821 0.24393 0.51085 0.30547 0.51782 0.23647 0.51799 0.24410 0.51033 0.31103 0.51320 0.29231 0.50538 0.24356 0.51278 0.26416 0.51264 0.25960 0.51187 0.28824 0.51656 0.25952 0.51665 0.25883 0.51278 0.22584 0.51346 0.23621 0.51642 0.26182 0.51641 0.26123 0.51650 0.26109 0.51634 0.26097 0.51615 0.25797 0.51609 0.25784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.145395 -0.300915 -0.129277 -0.428952 -0.419289 -0.377776 0.483845 0.500153 -0.636359 -0.430176 -0.447065 -0.378212 -0.357416 -0.226719 -0.225594 -0.238050 -0.234534 -0.245013 -0.244619 0.237867 0.183681 0.245708 0.237904 0.178637 0.194498 0.251060 0.223052 0.227752 0.199885 0.223918 0.224515 0.261379 0.250332 0.221762 0.222368 0.222407 0.222688 0.225877 0.226074 0.00000 2.34183513e-01 -3.38434486e-01 4.71828487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5952 -0.8602 1.1993 1.5914 -113.5953 -108.5111 -102.5071 -4.8046 0.8787 0.7895 -5.3908 -0.3066 5.6974 -4.8046 0.8787 0.7895 -26.5244 29.8180 -6.5560 -37.1890 -48.6217 13.6552 -9.5986 4.5992 -14.2640 -4.3525 -4356.9737 -3106.2609 -633.3832 132.9536 -36.3039 126.4554 21.1540 -48.4024 10.3581 -1135.0246 -759.5959 -594.3633 -12.5880 -8.7416 61.6788 0 -768.2017814 5.503E-9 1.129E-5 -4.0079068,-0.2279751,4.2358818,-3.5721132,0.6533235,0.5869454 C01 [X(C17H20N2)] 0.2341835 -0.3384345 0.4718285 @ 0.000049910 -0.000005368 0.000017661 0.000000750 0.000004487 -0.000006388 0.000037449 -0.000014148 0.000013999 -0.000035719 -0.000003456 -0.000016730 -0.000028510 0.000031236 -0.000019008 -0.000034129 -0.000010878 -0.000005256 0.000020121 0.000013722 0.000006866 0.000001718 0.000013015 0.000005996 -0.000003621 0.000004322 0.000001738 -0.000002815 -0.000000425 -0.000002589 0.000012610 -0.000014334 -0.000014249 -0.000001982 -0.000000279 0.000005590 0.000011110 -0.000013478 0.000004971 -0.000003193 0.000003886 0.000005537 -0.000001124 0.000015999 -0.000016329 -0.000001823 -0.000003004 0.000004289 0.000003596 -0.000005764 -0.000019233 -0.000004060 -0.000001131 0.000007951 -0.000000720 0.000001939 0.000000656 -0.000006392 -0.000008662 0.000001678 0.000006193 0.000003387 -0.000000518 0.000002462 0.000001240 -0.000000855 -0.000002217 -0.000010325 0.000009351 -0.000000489 -0.000001304 0.000012756 0.000003476 0.000004867 0.000000950 -0.000013031 -0.000008038 0.000002739 0.000004987 0.000000965 0.000002386 -0.000006351 -0.000005191 0.000004197 0.000002093 -0.000005291 0.000012333 -0.000001112 0.000007456 0.000003693 -0.000003900 0.000008312 -0.000004836 0.000000010 -0.000007261 0.000003101 -0.000008254 0.000000585 -0.000010706 -0.000000981 0.000006957 0.000007676 0.000001620 0.000004318 -0.000009269 -0.000001660 -0.000004818 0.000006293 0.000002458 -0.000004342 -0.000009633 -0.000002380 -0.000000425 0.000008169 0.000003902 0.000001224 -0.000014973 232.19529999999992 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,4,5,7,8,3,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:39NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s2;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s4;s4;s5;s5;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000050319 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,4,5,7,8,3,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:39NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s2;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s4;s4;s5;s5;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28937.inp" -scrdir="/scratch/" chk=000050319-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 000050319 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000190 0.000046 0.090591 0.027796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.332732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.1282177142 230 536 230 68 68 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,4,5,7,8,3,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:39NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s2;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s4;s4;s5;s5;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.434669 0.000000 2.152108 1.453816 0.000000 1.509589 2.560311 1.559857 0.000000 1.509264 2.662941 1.589424 2.155716 0.000000 1.477788 4.546768 3.473894 2.562930 2.565994 0.000000 2.477778 5.584867 4.448604 3.887375 3.129742 1.538135 0.000000 2.471771 5.468655 4.397037 3.069745 3.878684 1.537369 2.539098 0.000000 4.517071 1.474051 2.487088 3.902025 3.387473 5.680364 6.482331 6.757297 0.000000 3.735986 6.534412 5.572780 5.031933 4.185962 2.558649 1.416054 3.365648 7.385374 0.000000 3.673427 6.236850 5.390316 3.987638 4.954704 2.562746 3.479429 1.415584 7.597638 3.831008 0.000000 2.885864 6.001779 4.710233 4.383801 3.389040 2.573587 1.417043 3.392654 6.725367 2.440464 4.557346 0.000000 2.943912 5.995319 4.770448 3.456307 4.442495 2.568031 3.281955 1.417609 7.248274 4.309866 2.440953 3.601989 0.000000 4.890033 7.676779 6.681608 6.285695 5.189717 3.864128 2.458843 4.599692 8.379791 1.413000 5.074002 2.823895 5.334983 0.000000 4.837456 7.340120 6.493230 4.991862 6.216637 3.867408 4.688792 2.459020 8.749918 5.012035 1.413969 5.601860 2.824446 6.118287 0.000000 4.271954 7.224324 5.976469 5.776659 4.565856 3.871779 2.456102 4.619191 7.799053 2.818707 5.643510 1.412406 4.781097 2.443810 6.611996 0.000000 4.303714 7.129464 5.981819 4.571325 5.811228 3.866987 4.542215 2.455564 8.441948 5.386853 2.819027 4.854152 1.411335 6.337303 2.444389 5.892128 0.000000 5.109894 7.984960 6.858675 6.603396 5.352276 4.382244 2.844606 5.120280 8.569633 2.449134 5.864925 2.451971 5.536574 1.414268 6.841209 1.414608 6.562372 0.000000 5.095251 7.740359 6.751679 5.240497 6.581737 4.380958 5.127642 2.843810 9.133201 5.686885 2.448854 5.728924 2.451676 6.685243 1.413410 6.722890 1.415543 7.154343 0.000000 2.695822 2.088395 1.104248 2.218003 2.227852 4.155008 4.988553 4.960467 2.688243 6.230023 6.084670 4.955291 5.041548 7.235302 7.087331 6.166670 6.207478 7.212359 7.144371 0.000000 2.200828 2.672854 2.219578 1.116125 2.733119 2.721160 4.185131 3.130840 4.122928 5.100332 3.669137 4.977513 3.837056 6.450602 4.696960 6.351431 4.822859 6.989599 5.196991 3.104094 0.000000 2.215194 3.244379 2.297929 1.101454 3.096056 3.190398 4.510274 3.222883 4.552973 5.730621 4.133040 4.862232 3.199058 6.962369 4.868216 6.264284 4.096450 7.193601 4.856472 2.528140 1.806484 0.000000 2.210943 3.394035 2.335444 3.094489 1.102900 3.191559 3.276914 4.524812 3.743599 4.332536 5.711802 3.110138 4.920209 5.078435 6.955364 4.078799 6.316394 4.976152 7.216502 2.543271 3.804889 3.880815 0.000000 2.201882 2.800697 2.245524 2.732461 1.116459 2.727451 3.227496 4.164960 3.457103 3.949201 5.006244 3.800608 5.017443 4.980047 6.361485 4.858138 6.365819 5.372050 6.947579 3.111965 2.886299 3.804346 1.812335 0.000000 2.148594 4.415462 3.655684 2.832135 2.804662 1.122872 2.155826 2.152768 5.563164 2.641485 2.605293 3.423535 3.445310 4.038529 4.013479 4.586537 4.600240 4.837196 4.831705 4.547963 2.565040 3.635272 3.595918 2.526277 0.000000 3.599867 1.027479 2.077417 2.740011 2.917859 4.425817 5.528051 5.347886 2.101705 6.307215 5.915234 6.170376 6.084914 7.509585 7.052973 7.391099 7.189937 7.994011 7.626906 2.969471 2.435215 3.551299 3.802651 2.694423 4.047651 0.000000 5.440183 2.118610 3.418709 4.678218 4.363507 6.514043 7.388266 7.545233 1.104448 8.206739 8.256756 7.735562 8.105199 9.234781 9.384886 8.813715 9.245515 9.515010 9.839657 3.684511 4.698611 5.294906 4.792438 4.270285 6.263005 2.403949 0.000000 4.833492 2.115269 2.753027 4.213029 3.790759 6.151862 6.914167 7.149910 1.105962 7.945449 8.108739 6.959451 7.438716 8.890145 9.193213 8.015540 8.601137 8.925637 9.418543 2.487666 4.652502 4.661638 3.959301 4.134548 6.213986 2.990436 1.781754 0.000000 4.578823 2.189368 2.851633 4.317123 3.211688 5.640126 6.205076 6.895193 1.116543 6.998893 7.771875 6.396424 7.468421 7.866401 9.018450 7.329771 8.752524 8.019826 9.461737 3.112941 4.566931 5.114126 3.347740 3.112976 5.497731 2.607799 1.797318 1.791908 0.000000 4.074716 6.582023 5.793170 5.148799 4.532045 2.751685 2.177719 3.427819 7.510991 1.097569 3.508588 3.435627 4.607871 2.177137 4.712230 3.916272 5.579501 3.441813 5.627311 6.591086 4.975760 5.888814 4.889821 4.097090 2.411155 6.190159 8.224709 8.186288 7.172770 0.000000 3.979212 6.205487 5.541548 4.269434 5.025625 2.759043 3.622529 2.177178 7.530387 3.666331 1.097551 4.901847 3.435982 4.950336 2.178332 5.924758 3.916554 5.950330 3.441682 6.380184 3.729949 4.632832 5.839898 4.831386 2.344151 5.721875 8.104146 8.173181 7.639649 3.053441 0.000000 2.545843 5.587712 4.197313 3.936966 3.109800 2.758328 2.166446 3.462304 6.294048 3.426885 4.799603 1.095477 3.349678 3.919251 5.765561 2.187780 4.624871 3.450034 5.697222 4.234990 4.729344 4.262821 2.761821 3.818467 3.756747 5.919004 7.348888 6.376460 6.072510 4.331662 5.292729 0.000000 2.676087 5.752144 4.402094 3.330888 4.070885 2.753471 3.267585 2.169388 6.876612 4.504852 3.428641 3.179989 1.095330 5.409629 3.919680 4.366861 2.184293 5.356674 3.448300 4.466546 4.004929 3.034645 4.360724 4.836651 3.798602 6.015155 7.813173 6.934912 7.066485 5.009562 4.333815 2.637035 0.000000 5.850532 8.489067 7.590378 7.186069 6.098630 4.735517 3.449111 5.401002 9.173818 2.177879 5.651339 3.919951 6.225087 1.096066 6.636562 3.438837 7.133215 2.180065 7.319203 8.209580 7.237934 7.897346 6.026675 5.751381 4.727560 8.230216 9.969091 9.754776 8.617567 2.504273 5.380042 5.015274 6.401745 0.000000 5.777668 8.065807 7.343807 5.848557 7.087435 4.740445 5.533024 3.449256 9.491652 5.651401 2.178773 6.542929 3.920491 6.723135 1.096059 7.490484 3.439585 7.573809 2.179581 8.006396 5.399565 5.760707 7.874374 7.116265 4.691666 7.674393 10.047680 10.002528 9.770178 5.182081 2.505791 6.787751 5.015693 7.098100 0.000000 4.916708 7.752394 6.462316 6.382995 5.136597 4.748134 3.446721 5.432077 8.214238 3.914969 6.543105 2.176148 5.366893 3.438158 7.432582 1.096274 6.420240 2.179241 7.381729 6.476712 7.082048 6.780288 4.477967 5.564215 5.547250 8.038861 9.267973 8.299656 7.731738 5.012534 6.914523 2.520601 4.781908 4.346360 8.354869 0.000000 4.973613 7.726248 6.529536 5.204785 6.450161 4.742227 5.313062 3.446514 8.985894 6.235916 3.915187 5.378515 2.175508 7.075749 3.438190 6.333971 1.096170 7.122624 2.179742 6.584173 5.596606 4.573184 6.853601 7.126413 5.570034 7.900749 9.819115 9.021480 9.334049 6.537806 5.012706 5.002074 2.516320 7.909260 4.346478 6.699623 0.000000 6.174513 8.979446 7.865218 7.674749 6.342799 5.478160 3.940581 6.176644 9.479857 3.443319 6.877663 3.445680 6.529045 2.182004 7.789638 2.183058 7.484665 1.095975 8.067685 8.172617 8.077673 8.256224 5.872505 6.347201 5.911264 9.004157 10.426481 9.811521 8.865027 4.347812 6.950553 4.358603 6.320594 2.514128 8.484274 2.513723 7.982021 0.000000 6.158689 8.706265 7.747327 6.223698 7.650728 5.476880 6.185164 3.939759 10.113684 6.689896 3.443188 6.733930 3.445051 7.620788 2.181086 7.661789 2.183559 8.069550 1.095949 8.096142 6.161292 5.743757 8.280892 8.031491 5.905596 8.595856 10.794192 10.368922 10.489214 6.607596 4.347963 6.682778 4.355881 8.202949 2.513519 8.271999 2.513707 8.931842 0.000000 C17H20N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:9,18,19,14,16,15,17,10,12,11,13,4,5,7,8,3,6,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:39NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s2;s7;s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s3;s4;s4;s5;s5;s6;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3934880 0.2833859 0.1889566 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= 11935 NPrTT= 60490 LenC2= 10761 LenP2D= 34561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.80D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.928674662689 -768.029890207997 -0.101215545308 -768.194113998970 -0.164223790973 -768.193897335804 0.000216663166 -768.201246692718 -0.007349356914 -768.201794618900 -0.000547926182 -768.201811536481 -0.000016917581 -768.201815964432 -0.000004427951 -768.201748624625 0.000067339807 -768.201749036066 -0.000000411441 -768.201748948909 0.000000087157 -768.201749093406 -0.000000144497 -768.201749100374 -0.000000006968 -768.201749100572 -0.000000000198 -768.201749100649 -0.000000000077 -768.201749100660 -0.000000000011 -768.201749101 16 7.641484670329e+02 -4.486522186431e+03 1.603043752583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037422. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.30D+02 9.73D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 5.97D+01 1.66D+00. 117 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.42D-01 5.02D-02. 117 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 4.60D-05 6.94D-04. 69 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.45D-08 9.87D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.38D-12 8.25D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 8.37D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 543 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.821 5.970 207.580 7.400 3.837 173.514 276.098 10.684 345.114 24.248 13.678 379.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3375.800S 2017-05-16T19:50:59.000+02:00 -13.98801 -13.98228 -9.93494 -9.92835 -9.91386 -9.91272 -9.91079 -9.90962 -9.90885 -9.90258 -9.90183 -9.90147 -9.90116 -9.90099 -9.90068 -9.90035 -9.89989 -9.89622 -9.89515 -0.86219 -0.81468 -0.77572 -0.76716 -0.71614 -0.66994 -0.66780 -0.66691 -0.65111 -0.61063 -0.60283 -0.56868 -0.54523 -0.53519 -0.53326 -0.51581 -0.49497 -0.46046 -0.45811 -0.44565 -0.42687 -0.41846 -0.40669 -0.39959 -0.39110 -0.38468 -0.38109 -0.37237 -0.36824 -0.36618 -0.36408 -0.34844 -0.34502 -0.33273 -0.32269 -0.32088 -0.31362 -0.30979 -0.29395 -0.29324 -0.29238 -0.28286 -0.28001 -0.22273 -0.22254 -0.21870 -0.20776 -0.17279 -0.16429 -0.04314 -0.03805 -0.02691 -0.02134 0.05396 0.07416 0.08599 0.08702 0.09583 0.10562 0.10687 0.11055 0.11359 0.11808 0.12425 0.13051 0.13381 0.13798 0.14181 0.14417 0.15095 0.15479 0.15680 0.16454 0.17026 0.17272 0.18772 0.18864 0.19209 0.20088 0.21151 0.21764 0.21873 0.22137 0.23601 0.24122 0.24389 0.25139 0.25480 0.26392 0.26684 0.27324 0.28339 0.28564 0.28856 0.29349 0.30707 0.31036 0.31425 0.32804 0.32879 0.33712 0.34525 0.34795 0.35409 0.36097 0.36476 0.36732 0.36922 0.37233 0.37927 0.38623 0.39447 0.39901 0.40423 0.40741 0.41153 0.42009 0.42484 0.42809 0.43164 0.44169 0.44637 0.45565 0.45836 0.48141 0.48378 0.50281 0.50573 0.51670 0.52988 0.53629 0.54505 0.56078 0.56458 0.59458 0.60264 0.61538 0.62054 0.62932 0.63327 0.64285 0.65840 0.67400 0.67601 0.69084 0.70988 0.72672 0.73554 0.75628 0.78157 0.82445 0.83516 0.85367 0.87961 0.89097 0.90020 0.91787 0.92242 0.93417 0.93862 0.94716 0.95925 0.96919 0.99588 1.01157 1.02353 1.03800 1.04995 1.05498 1.06498 1.07427 1.08856 1.09517 1.11064 1.12469 1.13474 1.14567 1.15377 1.17280 1.19662 1.20695 1.22502 1.26638 1.30391 1.31843 1.35853 1.37539 1.40236 1.50124 1.52485 1.56700 1.65542 22.28858 22.38900 22.50877 22.54164 22.56095 22.56336 22.56754 22.58160 22.59427 22.63456 22.64698 22.67191 22.69611 22.69969 22.70330 22.77416 22.80465 31.51401 31.56992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.145552 -0.300980 -0.129213 -0.428863 -0.419281 -0.377447 0.484094 0.500151 -0.636334 -0.430229 -0.447100 -0.378451 -0.357417 -0.226698 -0.225551 -0.238045 -0.234511 -0.245049 -0.244681 0.237866 0.183679 0.245667 0.237889 0.178615 0.194357 0.251072 0.223048 0.227746 0.199885 0.223917 0.224528 0.261431 0.250294 0.221752 0.222345 0.222397 0.222670 0.225896 0.226102 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 -0.145552 -0.049908 0.108652 0.000483 -0.002776 -0.183090 0.484094 0.500151 0.014345 -0.206312 -0.222572 -0.117019 -0.107123 -0.004946 -0.003206 -0.015648 -0.011841 -0.019153 -0.018578 0.00000 3.39034190e-01 2.46967528e-01 -4.64902829e-01 1.87820567e+02 5.96964137e+00 2.07579975e+02 7.40008287e+00 3.83678809e+00 1.73514487e+02 -7.4745 -4.4843 -0.0005 0.0002 0.0007 3.3442 14.5552 38.1150 46.2864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1903 38.0973 46.2834 50.4168 58.5635 77.8731 103.4733 138.3235 182.6341 192.3609 227.4323 250.2217 260.9114 281.7767 333.9940 341.9019 402.0470 407.0898 427.5331 444.4790 472.4011 510.0800 593.7734 607.1199 616.0665 618.7126 635.8155 700.2143 709.4378 710.4224 752.8623 758.9683 792.9790 835.7499 845.7398 852.3812 859.8789 871.4969 919.6196 928.9081 940.0581 968.2551 976.8647 983.2887 989.9435 991.2147 994.3286 1001.2576 1020.4359 1024.4506 1025.6370 1049.0702 1059.0203 1075.8518 1080.7975 1085.5346 1114.3456 1119.2829 1150.5866 1169.6310 1170.5185 1174.1574 1178.5634 1182.3103 1197.1115 1202.1569 1229.2806 1237.7930 1248.9060 1267.4725 1274.7990 1307.7506 1329.2682 1339.7280 1349.6190 1383.9594 1387.6523 1435.0092 1438.5174 1440.9811 1455.3730 1463.2607 1470.9803 1477.1219 1480.1286 1482.4879 1494.6787 1593.2989 1595.2316 1608.3612 1613.4465 2814.4948 2886.0442 2897.1303 2910.7978 3015.5429 3033.6831 3054.7189 3071.1242 3075.3802 3110.2919 3112.4867 3121.9780 3123.5817 3135.6059 3136.8464 3148.1697 3150.7080 3161.1855 3162.7852 3460.4752 3.7898 3.7339 4.0214 4.3410 4.0809 2.4341 3.1924 3.4887 1.4593 3.0423 2.2135 4.2304 4.2645 3.2515 3.6256 4.0972 2.8105 2.8813 1.9309 3.3764 3.4170 3.2579 2.0981 4.9312 6.2944 5.9396 3.6110 1.8946 2.0985 1.7064 1.7753 2.1973 3.4865 2.7885 3.1601 1.3037 1.2597 1.3662 1.4569 2.4406 1.8656 2.9825 1.3901 1.3720 6.1418 5.9208 1.3184 1.3119 2.6366 2.1656 2.2277 1.5997 3.7018 1.7541 1.5621 1.1896 1.4015 1.3207 3.2516 1.0822 1.1012 1.8673 1.1299 1.1524 2.5855 2.2048 1.4046 1.5436 1.8677 1.8083 1.4452 1.4141 1.2971 1.3181 1.4514 6.7438 6.0999 1.1346 2.1397 2.1752 1.2147 1.0810 1.1180 2.2737 2.2277 1.1326 1.0503 6.1105 6.2563 6.1564 6.1633 1.0807 1.0548 1.0669 1.0702 1.0769 1.0864 1.0944 1.0960 1.0995 1.0872 1.0868 1.0862 1.0864 1.0916 1.0919 1.0950 1.0950 1.1011 1.1009 1.0746 0.0004 0.0032 0.0051 0.0065 0.0082 0.0087 0.0201 0.0393 0.0287 0.0663 0.0675 0.1561 0.1710 0.1521 0.2383 0.2822 0.2677 0.2813 0.2079 0.3930 0.4493 0.4994 0.4358 1.0709 1.4075 1.3396 0.8601 0.5473 0.6223 0.5074 0.5929 0.7457 1.2917 1.1475 1.3318 0.5581 0.5488 0.6114 0.7259 1.2408 0.9713 1.6475 0.7816 0.7816 3.5462 3.4274 0.7680 0.7749 1.6176 1.3391 1.3807 1.0373 2.4461 1.1962 1.0751 0.8259 1.0254 0.9749 2.5362 0.8723 0.8889 1.5168 0.9247 0.9491 2.1831 1.8774 1.2506 1.3934 1.7164 1.7116 1.3837 1.4249 1.3503 1.3939 1.5576 7.6103 6.9204 1.3766 2.6088 2.6611 1.5159 1.3637 1.4253 2.9229 2.8755 1.4666 1.3825 9.1394 9.3802 9.3830 9.4531 5.0440 5.1765 5.2759 5.3422 5.7699 5.8907 6.0170 6.0903 6.1270 6.1966 6.2034 6.2375 6.2449 6.3237 6.3305 6.3943 6.4045 6.4833 6.4882 7.5818 0.2471 0.3720 0.5023 0.2300 0.0862 2.1854 1.3455 1.8418 0.4246 1.7414 0.8045 1.4340 0.4322 1.2036 4.3106 4.7557 0.2058 0.1604 6.0572 2.1810 2.7958 8.1099 102.4185 23.3487 0.7147 7.4117 18.9708 27.8547 15.3912 78.9500 45.6546 43.3531 5.5020 0.8267 1.4470 0.1411 0.4917 6.5175 0.5803 3.5959 7.6187 19.6677 0.0727 0.2267 0.1240 0.0736 0.2593 2.6538 8.0985 16.4174 7.4249 4.7135 13.3054 1.3706 18.0811 2.4421 6.0923 4.2687 12.4782 0.6593 0.9112 31.3941 3.8976 8.1132 29.1467 0.0209 11.9185 16.8891 34.1862 3.5562 0.5128 7.8894 0.3075 0.7453 32.1034 0.4017 5.6886 2.1559 2.7757 23.4071 47.2996 0.9507 4.1356 29.2221 6.9715 10.3178 21.6000 0.0663 2.5876 13.7167 1.8773 55.2260 90.1608 98.2421 84.9368 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