Gaussian 09 GINC-KIMIK2034 CBGUSER 000210095 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:9,10,15,13,14,5,6,11,12,3,4,7,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s1;s1;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27339.inp" -scrdir="/scratch/" chk=000210095.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210095 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 2 9 10 3 4 7 5 16 17 6 18 19 6 20 21 22 23 8 24 25 11 12 26 27 28 29 30 31 13 32 14 33 15 34 15 35 36 1.5094 1.4929 1.4929 1.5556 1.5557 1.5602 1.5381 1.1035 1.1031 1.5382 1.1031 1.1035 1.542 1.1013 1.1042 1.1041 1.1013 1.5011 1.1098 1.1098 1.405 1.4051 1.1023 1.1047 1.0995 1.1023 1.0995 1.1047 1.397 1.088 1.397 1.088 1.3983 1.0888 1.3983 1.0888 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 1 1 1 3 3 4 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 6 6 20 4 4 4 5 5 22 2 2 2 8 8 24 7 7 11 1 1 1 26 26 27 1 1 1 29 29 30 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 3 4 7 4 7 7 5 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 24 25 24 25 25 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 36 36 113.7181 113.7176 109.3449 108.7991 108.8024 110.9361 103.2195 112.3833 112.3634 106.2406 110.1269 112.3119 110.0442 111.5153 106.6392 106.2825 112.2952 110.1278 111.4983 110.044 106.6299 106.9333 111.1121 110.3405 111.4801 110.1721 106.8402 106.9554 110.3606 111.0872 110.1831 111.4609 106.8315 116.0079 108.3752 108.3826 109.2623 109.2557 104.9886 120.414 120.4067 119.1427 108.3982 109.397 115.0261 106.9374 108.3129 108.4705 108.3982 115.0277 109.3953 108.313 106.9344 108.4732 120.3093 120.0027 119.688 120.3093 119.9996 119.691 120.2997 119.7925 119.9077 120.2995 119.7945 119.906 119.6313 120.1851 120.1834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 2 2 2 10 10 10 2 2 2 9 9 9 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 24 24 25 25 7 7 12 12 7 7 11 11 8 8 32 32 8 8 33 33 11 11 34 34 12 12 35 35 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 4 7 3 4 7 26 27 28 26 27 28 29 30 31 29 30 31 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 8 24 25 8 24 25 8 24 25 6 20 21 6 20 21 6 20 21 5 22 23 5 22 23 5 22 23 4 22 23 4 22 23 4 22 23 11 12 11 12 11 12 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 36 -61.083 -172.8657 63.0371 172.8866 61.104 -62.9933 168.226 51.9555 -70.3927 -63.4674 -179.7379 57.9139 -168.224 70.3937 -51.958 63.4691 -57.9133 179.7351 -84.3409 156.518 37.83 31.1076 -88.0335 153.2784 152.4012 33.2601 -85.4279 84.5217 -37.6462 -156.3125 -30.9244 -153.0923 88.2414 -152.2315 85.6007 -33.0657 -179.8687 56.8428 -56.5831 -57.8159 178.8957 65.4697 58.0882 -65.2003 -178.6262 -19.7842 -141.6459 100.0379 99.411 -22.4506 -140.7668 -142.4596 95.6788 -22.6375 19.3021 -100.558 141.1395 141.9743 22.1142 -96.1884 -99.9185 140.2214 21.9188 0.2975 120.2715 -121.3045 121.9273 -118.0987 0.3253 -119.6328 0.3412 118.7652 -91.1066 91.1111 31.7173 -146.065 146.065 -31.7173 -178.8173 1.1147 -1.0072 178.9248 178.8161 -1.117 1.0058 -178.9273 0.3981 -179.7194 -179.5341 0.3484 -0.3953 179.7224 179.538 -0.3443 0.224 -179.9349 -179.6583 0.1828 -0.2254 179.9335 179.6567 -0.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8301 LenP2D= 27838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.99D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00155 0.00270 0.00354 0.00517 0.00748 0.00788 0.01572 0.01673 0.01910 0.02046 0.02069 0.02087 0.02107 0.02112 0.02116 0.02120 0.02124 0.02277 0.03794 0.03950 0.04078 0.04812 0.05031 0.05176 0.05277 0.05443 0.05596 0.05643 0.05988 0.06699 0.06766 0.06981 0.07046 0.07072 0.07195 0.07274 0.07465 0.08811 0.08965 0.09085 0.10139 0.10820 0.13298 0.13502 0.15196 0.15903 0.15974 0.15990 0.15994 0.15998 0.16000 0.16006 0.16042 0.16113 0.16187 0.18243 0.20287 0.21960 0.21993 0.22599 0.23308 0.23831 0.24152 0.25019 0.25407 0.26964 0.27662 0.28280 0.28726 0.29783 0.30236 0.32310 0.32619 0.32642 0.32960 0.33039 0.33142 0.33201 0.33219 0.33284 0.33368 0.33378 0.33439 0.33497 0.33538 0.33678 0.33714 0.33857 0.34687 0.34922 0.34955 0.35011 0.35047 0.35136 0.37191 0.41574 0.41591 0.44849 0.45070 0.45933 0.46168 RFO step: Lambda=-4.03231939D-09. 1 2 0.00014436 0.00000002 0.00000003 0.00000003 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 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 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 2.84907 2.78879 2.79114 2.94182 2.94536 2.98900 2.93154 2.08872 2.08581 2.94062 2.08593 2.08900 2.96103 2.08885 2.08640 2.08507 2.08897 2.87018 2.09254 2.09395 2.68575 2.68556 2.08977 2.08175 2.11551 2.09035 2.11411 2.08181 2.66959 2.07379 2.66965 2.07376 2.67295 2.07148 2.67304 2.07149 2.07081 2.03865 2.02603 1.92720 1.91912 1.90548 1.93038 1.73417 1.97863 1.98684 1.82864 1.87617 1.99364 1.91950 1.98074 1.86290 1.83513 1.98719 1.88568 1.96568 1.92338 1.86583 1.82968 1.94661 1.92638 1.96355 1.91949 1.87860 1.83739 1.92847 1.94049 1.92167 1.95788 1.87860 2.04040 1.87433 1.86933 1.90152 1.90575 1.86492 2.11148 2.11395 2.05771 1.89512 1.93939 1.99557 1.87194 1.86984 1.88695 1.90161 1.99137 1.93628 1.87137 1.87590 1.88295 2.11531 2.07995 2.08787 2.11500 2.08010 2.08805 2.09740 2.09137 2.09440 2.09771 2.09141 2.09405 2.08317 2.10000 2.09997 -0.93976 -2.82522 1.25876 3.02134 1.13588 -1.06332 3.03002 0.97524 -1.16662 -0.88753 -2.94231 1.19902 -2.89212 1.30068 -0.83034 1.01931 -1.07108 3.08109 -1.22992 3.01163 0.94819 0.76776 -1.27388 2.94587 2.88239 0.84075 -1.22269 1.27557 -0.88418 -2.95384 -0.73262 -2.89237 1.32115 -2.84128 1.28216 -0.78751 -3.12403 1.01729 -0.98060 -0.95927 -3.10113 1.18416 1.00631 -1.13555 -3.13345 -0.51805 -2.64760 1.54815 1.49361 -0.63594 -2.72338 -2.70430 1.44934 -0.63810 0.43082 -1.64342 2.55492 2.60419 0.52995 -1.55490 -1.59722 2.61172 0.52688 0.05235 2.13114 -2.06041 2.17080 -2.03360 0.05804 -2.01851 0.06028 2.15192 -1.57265 1.57934 0.55511 -2.57608 2.58602 -0.54518 3.13963 -0.01255 -0.01203 3.11897 -3.14049 0.01028 0.01118 -3.12123 0.00429 3.13839 -3.12666 0.00743 -0.00260 -3.13778 3.12977 -0.00541 0.00462 3.13747 -3.12947 0.00338 -0.00545 -3.13830 3.12972 -0.00313 -0.00002 0.00000 -0.00002 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 0.00001 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 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00013 0.00011 0.00011 0.00007 0.00005 0.00005 0.00005 0.00003 0.00003 0.00006 -0.00003 0.00000 0.00003 -0.00006 -0.00003 0.00008 -0.00001 0.00002 0.00007 0.00007 0.00009 0.00005 0.00005 0.00007 0.00006 0.00006 0.00008 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 -0.00005 0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00004 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 2.84901 2.78878 2.79108 2.94182 2.94537 2.98901 2.93156 2.08871 2.08580 2.94061 2.08593 2.08899 2.96103 2.08885 2.08640 2.08507 2.08898 2.87019 2.09255 2.09395 2.68575 2.68556 2.08976 2.08176 2.11552 2.09036 2.11412 2.08181 2.66960 2.07379 2.66965 2.07377 2.67295 2.07149 2.67304 2.07149 2.07081 2.03865 2.02597 1.92721 1.91915 1.90551 1.93030 1.73421 1.97863 1.98685 1.82865 1.87615 1.99364 1.91951 1.98075 1.86290 1.83515 1.98719 1.88568 1.96569 1.92336 1.86584 1.82971 1.94661 1.92638 1.96354 1.91950 1.87859 1.83739 1.92846 1.94050 1.92169 1.95787 1.87860 2.04041 1.87433 1.86929 1.90157 1.90571 1.86491 2.11150 2.11394 2.05770 1.89511 1.93943 1.99557 1.87193 1.86982 1.88695 1.90163 1.99135 1.93627 1.87137 1.87591 1.88294 2.11531 2.07995 2.08787 2.11501 2.08009 2.08806 2.09740 2.09136 2.09439 2.09771 2.09141 2.09405 2.08317 2.10000 2.09998 -0.93976 -2.82529 1.25871 3.02139 1.13587 -1.06332 3.03037 0.97558 -1.16630 -0.88726 -2.94205 1.19926 -2.89224 1.30054 -0.83044 1.01923 -1.07116 3.08104 -1.23007 3.01148 0.94806 0.76767 -1.27397 2.94579 2.88233 0.84069 -1.22273 1.27570 -0.88407 -2.95374 -0.73255 -2.89232 1.32120 -2.84123 1.28219 -0.78748 -3.12397 1.01727 -0.98060 -0.95924 -3.10119 1.18412 1.00638 -1.13556 -3.13343 -0.51798 -2.64753 1.54824 1.49366 -0.63589 -2.72331 -2.70423 1.44940 -0.63802 0.43079 -1.64347 2.55488 2.60418 0.52992 -1.55492 -1.59724 2.61168 0.52684 0.05233 2.13111 -2.06044 2.17079 -2.03362 0.05803 -2.01854 0.06024 2.15188 -1.57266 1.57931 0.55516 -2.57606 2.58606 -0.54515 3.13965 -0.01259 -0.01199 3.11895 -3.14050 0.01027 0.01117 -3.12126 0.00426 3.13836 -3.12663 0.00747 -0.00261 -3.13777 3.12977 -0.00539 0.00461 3.13748 -3.12947 0.00339 -0.00543 -3.13829 3.12972 -0.00314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000887 0.000144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.981822e-09 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 2 9 10 3 4 7 5 16 17 6 18 19 6 20 21 22 23 8 24 25 11 12 26 27 28 29 30 31 13 32 14 33 15 34 15 35 36 1.5077 1.4758 1.477 1.5567 1.5586 1.5817 1.5513 1.1053 1.1038 1.5561 1.1038 1.1055 1.5669 1.1054 1.1041 1.1034 1.1054 1.5188 1.1073 1.1081 1.4212 1.4211 1.1059 1.1016 1.1195 1.1062 1.1187 1.1016 1.4127 1.0974 1.4127 1.0974 1.4145 1.0962 1.4145 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 1 3 3 4 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 6 6 20 4 4 4 5 5 22 2 2 2 8 8 24 7 7 11 1 1 1 26 26 27 1 1 1 29 29 30 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 3 4 7 4 7 7 5 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 24 25 24 25 25 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 36 36 116.8061 116.0828 110.4203 109.9576 109.1759 110.6027 99.3609 113.3671 113.8377 104.7731 107.4968 114.2273 109.9794 113.4881 106.7365 105.1453 113.8576 108.0415 112.6254 110.2018 106.9044 104.8331 111.5323 110.3736 112.5033 109.9787 107.636 105.2746 110.4932 111.1821 110.1037 112.1783 107.6361 116.9061 107.3911 107.1046 108.9488 109.1912 106.8521 120.979 121.1206 117.8978 108.5825 111.1191 114.338 107.2542 107.1337 108.1145 108.9541 114.0969 110.9407 107.2213 107.4811 107.8852 121.1983 119.1726 119.6264 121.1805 119.1807 119.6367 120.1722 119.8264 120.0 120.19 119.8289 119.98 119.3571 120.3213 120.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 2 2 2 10 10 10 2 2 2 9 9 9 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 4 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 24 24 25 25 7 7 12 12 7 7 11 11 8 8 32 32 8 8 33 33 11 11 34 34 12 12 35 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 4 7 3 4 7 26 27 28 26 27 28 29 30 31 29 30 31 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 8 24 25 8 24 25 8 24 25 6 20 21 6 20 21 6 20 21 5 22 23 5 22 23 5 22 23 4 22 23 4 22 23 4 22 23 11 12 11 12 11 12 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 -53.8445 -161.8733 72.1215 173.1101 65.0813 -60.9239 173.6075 55.877 -66.8422 -50.8517 -168.5822 68.6987 -165.7064 74.5235 -47.5749 58.402 -61.3682 176.5334 -70.469 172.5537 54.3273 43.9895 -72.9878 168.7858 165.1488 48.1716 -70.0548 73.0848 -50.6595 -169.2428 -41.976 -165.7204 75.6963 -162.7931 73.4626 -45.1207 -178.9937 58.2867 -56.1843 -54.9622 -177.6819 67.8472 57.6572 -65.0624 -179.5334 -29.6821 -151.6962 88.7024 85.5774 -36.4368 -156.0382 -154.9448 83.0411 -36.5604 24.6844 -94.161 146.3861 149.2094 30.364 -89.089 -91.5138 149.6408 30.1878 2.9996 122.1052 -118.0526 124.3778 -116.5166 3.3256 -115.6519 3.4537 123.2959 -90.1059 90.4898 31.8055 -147.5988 148.168 -31.2362 179.8877 -0.7189 -0.6893 178.7041 -179.9371 0.5889 0.6408 -178.8332 0.246 179.8167 -179.1447 0.426 -0.149 -179.7818 179.3227 -0.3101 0.2644 179.7637 -179.3055 0.1937 -0.3122 -179.8115 179.32 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:9,10,15,13,14,5,6,11,12,3,4,7,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s1;s1;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.509440 0.000000 2.492342 1.555631 0.000000 2.492435 1.555682 2.438644 0.000000 3.149340 2.474721 1.538140 2.475388 0.000000 3.152308 2.475513 2.474963 1.538230 1.542046 0.000000 2.528997 1.560240 2.588989 2.588731 3.833334 3.832995 0.000000 3.900877 2.596447 3.118118 3.120251 4.255023 4.254106 1.501080 0.000000 1.492898 2.513959 2.984770 3.853636 3.941116 4.394728 3.049722 4.443596 0.000000 1.492903 2.513956 3.853577 2.985073 4.392267 3.944675 3.049271 4.444949 2.435995 0.000000 4.744021 3.448182 4.153474 3.370880 4.979811 4.588239 2.522453 1.405033 5.543332 4.984496 0.000000 4.742306 3.448154 3.369246 4.157062 4.591057 4.980372 2.522397 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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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.15949 0.83078 0.83308 0.79194 1.03562 1.05805 0.88635 0.24475 0.26519 0.01228 1.17450 0.81390 0.73581 0.49608 0.78037 0.85841 0.87757 -0.07368 -0.05359 -0.01709 1.17427 0.81407 0.72191 0.65496 0.92427 0.85597 0.88979 0.21908 0.10121 0.16141 1.17427 0.81407 0.72190 0.65480 0.92417 0.86275 0.88309 0.21944 0.10921 0.15268 1.17429 0.81423 0.72611 0.60375 0.91767 0.88567 0.85815 0.21943 0.14296 0.09489 1.17429 0.81423 0.72611 0.60357 0.91715 0.87842 0.86593 0.21821 0.13163 0.10711 1.17421 0.81403 0.71650 0.73936 0.86982 0.89436 0.92890 0.07505 0.17085 0.27073 1.17438 0.81388 0.75694 0.37481 0.89593 0.77587 0.92321 -0.12103 0.14292 -0.25454 1.17427 0.81429 0.73303 0.69470 0.93566 0.91046 0.83726 0.23228 0.18888 0.12822 1.17427 0.81429 0.73301 0.69466 0.93698 0.88963 0.85675 0.23344 0.17374 0.14223 1.17435 0.81399 0.75192 0.53738 0.91213 0.78944 0.93098 0.09117 0.23757 0.18944 1.17435 0.81399 0.75191 0.53730 0.91255 0.78806 0.93195 0.09485 0.23084 0.19229 1.17438 0.81411 0.75506 0.51230 0.91014 0.77586 0.93666 0.05560 0.21815 0.09625 1.17438 0.81411 0.75507 0.51225 0.90963 0.77660 0.93640 0.05071 0.22847 0.09081 1.17438 0.81415 0.75421 0.52082 0.92232 0.78592 0.91649 0.16044 0.23254 -0.03291 0.51674 0.24281 0.51837 0.28101 0.51834 0.28134 0.51679 0.24281 0.51816 0.27269 0.51683 0.25711 0.51689 0.25726 0.51815 0.27261 0.51389 0.27009 0.51390 0.27020 0.51404 0.26213 0.51543 0.26238 0.51758 0.28302 0.51405 0.26217 0.51758 0.28290 0.51543 0.26249 0.52104 0.23279 0.52104 0.23277 0.52019 0.25273 0.52019 0.25277 0.52012 0.24827 0.0318 -0.7332 0.0564 0.7360 -91.7852 -93.9738 -86.3798 5.7409 -0.5050 0.6435 -1.0722 -3.2609 4.3332 5.7409 -0.5050 0.6435 48.3072 -0.4153 -0.4393 -4.0389 4.1363 -0.6058 13.9773 -2.3574 -0.9541 1.4942 -3027.0170 -950.5585 -701.0290 64.4318 -20.6188 -30.5658 7.0578 -12.6925 12.1796 -706.2821 -600.0999 -286.0397 9.1990 -4.1821 -6.3118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:9,10,15,13,14,5,6,11,12,3,4,7,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s1;s1;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507662 0.000000 2.509720 1.556742 0.000000 2.499209 1.558616 2.375297 0.000000 2.987079 2.462030 1.551304 2.482211 0.000000 3.015437 2.473479 2.471095 1.556107 1.566908 0.000000 2.540301 1.581711 2.622684 2.631305 3.901721 3.909493 0.000000 3.935193 2.642524 3.160045 3.194487 4.455674 4.458655 1.518832 0.000000 1.475764 2.541202 2.986037 3.846792 3.640845 4.173237 3.190806 4.585681 0.000000 1.477008 2.532337 3.870753 3.066759 4.260293 3.841520 3.067039 4.498873 2.424965 0.000000 4.799303 3.504086 4.180378 3.462822 5.207823 4.828371 2.559090 1.421236 5.703961 5.085476 0.000000 4.791105 3.509208 3.438807 4.231489 4.839149 5.219189 2.560791 1.421136 5.126691 5.599054 2.435082 0.000000 6.135988 4.760382 5.156433 4.608707 6.135105 5.812273 3.862112 2.468936 6.989700 6.491902 1.412688 2.818396 0.000000 6.129698 4.764367 4.574539 5.212971 5.825090 6.142242 3.863114 2.468659 6.525852 6.902748 2.817975 1.412717 2.441988 0.000000 6.709449 5.286193 5.326350 5.375642 6.411049 6.407176 4.378645 2.859814 7.347476 7.290515 2.450506 2.450791 1.414463 1.414510 0.000000 3.443777 2.163281 1.105301 2.668003 2.190884 2.925759 2.740474 2.694699 3.964155 4.679048 3.633256 2.722427 4.380928 3.659353 4.396171 0.000000 2.780241 2.247654 1.103761 3.396607 2.233767 3.438096 3.013001 3.638596 2.665817 4.219878 4.864189 3.627719 5.810855 4.820729 5.797844 1.772744 0.000000 2.734188 2.244868 3.388759 1.103826 3.420231 2.227440 3.045200 3.727685 4.200012 2.730416 3.739660 4.957460 4.947004 5.924302 5.925076 3.738735 4.333240 0.000000 3.437346 2.172221 2.703130 1.105453 2.994909 2.198081 2.739463 2.729564 4.683611 3.991584 2.709141 3.718579 3.672249 4.471664 4.456752 2.522301 3.764221 1.774848 0.000000 4.075224 3.404365 2.210681 3.284367 1.105370 2.236706 4.697866 4.975666 4.620401 5.359328 5.669638 5.133165 6.391971 5.920620 6.507893 2.422472 2.752272 4.268306 3.517218 0.000000 2.919680 2.950887 2.195015 3.196939 1.104077 2.203715 4.449080 5.248343 3.292517 4.196950 6.100879 5.632089 7.116538 6.718357 7.394153 3.076819 2.460951 3.957728 3.922858 1.783346 0.000000 3.020412 3.012969 3.234980 2.200250 2.204797 1.103371 4.508263 5.290066 4.174540 3.610273 5.652981 6.145720 6.728373 7.149014 7.411157 3.895657 4.048997 2.427340 3.065378 2.945248 2.324230 0.000000 4.100165 3.389896 3.226656 2.210561 2.232692 1.105438 4.669855 4.929588 5.263349 4.843024 5.072366 5.626293 5.851069 6.339266 6.443020 3.373591 4.232885 2.780726 2.398536 2.407999 2.977766 1.782832 0.000000 2.740375 2.185173 3.546557 2.888517 4.628986 4.326464 1.107324 2.150647 3.542006 2.683895 2.687823 3.399399 4.074343 4.576240 4.851834 3.746423 3.991806 2.883838 3.073780 5.511576 5.108481 4.753658 5.084551 0.000000 2.719223 2.181881 2.897986 3.551443 4.317014 4.637108 1.108071 2.154329 2.814271 3.340623 3.403365 2.692544 4.581617 4.079675 4.857619 3.125688 2.865772 4.000344 3.762001 5.104175 4.687884 5.171307 5.485749 1.779159 0.000000 2.107350 3.464598 3.951120 4.573507 4.320462 4.749012 4.172392 5.621473 1.105856 2.583545 6.669889 6.221325 7.994876 7.623650 8.417557 4.984872 3.640208 4.756880 5.518536 5.309383 3.747912 4.500210 5.850611 4.342130 3.815210 0.000000 2.136109 2.798409 2.619651 4.094767 3.204892 4.127507 3.608343 4.798067 1.101616 3.385733 6.013456 5.083884 7.190378 6.431066 7.375134 3.608340 2.003770 4.677682 4.853626 4.029852 2.756090 4.237434 5.159330 4.219428 3.193814 1.777402 0.000000 2.189255 2.936066 3.480299 4.395963 4.462362 4.996013 2.999244 4.360999 1.119482 2.818712 5.550341 4.813559 6.809423 6.221679 7.101002 4.273612 3.040500 4.720264 5.082542 5.392397 4.264405 5.119365 6.057496 3.300262 2.297432 1.790415 1.798240 0.000000 2.113413 3.452484 4.601852 3.933057 4.772422 4.404373 4.116865 5.577062 2.649375 1.106165 6.190415 6.620304 7.595583 7.950870 8.382740 5.523539 4.832854 3.557301 4.941011 5.872404 4.465545 3.923240 5.418056 3.760194 4.253470 2.322117 3.604820 3.166683 0.000000 2.186870 2.980117 4.392032 3.714684 5.076364 4.738705 2.918277 4.340870 2.756462 1.118739 4.926281 5.443638 6.331310 6.742672 7.127461 5.079130 4.632744 3.367034 4.456290 6.153203 5.090819 4.645814 5.711245 2.290383 3.022530 2.974258 3.809761 2.690583 1.791072 0.000000 2.135007 2.726096 4.143731 2.667880 4.347046 3.535431 3.307834 4.535973 3.391659 1.101645 4.826549 5.782226 6.200820 6.972695 7.156861 4.824090 4.734977 1.981285 3.547862 5.401844 4.444857 3.265665 4.391801 2.783920 3.886301 3.599655 4.237375 3.833172 1.780262 1.795047 0.000000 4.665008 3.549867 4.532674 3.236948 5.378862 4.706784 2.759493 2.178234 5.745459 4.663160 1.097404 3.431057 2.175484 3.915279 3.441816 4.186654 5.313780 3.186168 2.607067 5.957913 6.214426 5.382127 4.956618 2.487961 3.732305 6.601521 6.208946 5.664136 5.745449 4.510344 4.219492 0.000000 4.649566 3.558182 3.235121 4.583645 4.723936 5.397900 2.762473 2.178221 4.676077 5.614669 3.431131 1.097388 3.915709 2.175608 3.442107 2.683527 3.084642 5.387093 4.283886 5.014894 5.366635 6.270017 5.925512 3.730053 2.492152 5.768256 4.490113 4.298386 6.544056 5.468936 5.989281 4.339947 0.000000 6.900002 5.563484 6.052215 5.178447 6.890938 6.374118 4.734769 3.457261 7.865924 7.110404 2.176633 3.914532 1.096182 3.437467 2.180099 5.299794 6.787927 5.356559 4.200518 7.130220 7.893766 7.244182 6.289700 4.774088 5.529844 8.828755 8.125095 7.721089 8.202918 6.953252 6.679838 2.500405 5.011819 0.000000 6.890267 5.569726 5.152862 6.114003 6.394238 6.902989 4.736446 3.457058 7.121657 7.768959 3.914114 2.176688 3.437328 1.096184 2.179928 4.214478 5.228882 6.899636 5.406720 6.364769 7.246236 7.929036 7.081879 5.524702 4.779512 8.223839 6.900072 6.781375 8.782005 7.610816 7.919734 5.011384 2.500636 4.346495 0.000000 7.789208 6.349462 6.305371 6.356413 7.320676 7.315315 5.474467 3.955636 8.423252 8.372553 3.444841 3.445050 2.183247 2.183272 1.095824 5.319075 6.764932 6.897601 5.381666 7.310713 8.331735 8.342563 7.242913 5.926290 5.932296 9.499170 8.411483 8.172614 9.466561 8.208465 8.203782 4.347680 4.347881 2.515784 2.515473 0.000000 1.0453606 0.3608064 0.3447565 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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8279 LenP2D= 27686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.81D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -599.652981239565 -599.756302644700 -0.103321405135 -599.963080932865 -0.206778288165 -599.964043964858 -0.000963031993 -599.968421558295 -0.004377593437 -599.968628295851 -0.000206737556 -599.968648679654 -0.000020383803 -599.968652173184 -0.000003493530 -599.968777046683 -0.000124873499 -599.968777552040 -0.000000505357 -599.968777528224 0.000000023816 -599.968777580862 -0.000000052638 -599.968777582934 -0.000000002071 -599.968777583259 -0.000000000325 -599.968777583258 0.000000000001 -599.968777583275 -0.000000000017 -599.968777583 16 5.971701965359e+02 -3.447931169111e+03 1.223099976188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25244023e-02 -2.88449093e-01 2.21745999e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000980737 -0.011853767 0.000906112 -0.001158091 0.002572499 -0.000114391 0.003266666 -0.000151680 0.000670978 0.003399222 -0.000427530 -0.000544794 -0.006575252 0.006462753 0.006725257 -0.006351865 0.005649305 -0.007920369 -0.002825828 -0.012806158 0.000902534 -0.008666441 -0.008098199 0.000404078 -0.008712720 0.014123019 -0.003112898 -0.008751005 0.014663859 0.000842403 0.000034760 0.000398792 -0.003457565 -0.000092370 0.000876694 0.003404301 0.005064491 0.001387932 -0.009979190 0.004779676 0.002803426 0.009738874 0.009186892 0.003610509 -0.000166962 0.000410068 -0.000858957 -0.002039183 0.002667599 0.001593638 -0.000226333 0.002664689 0.001627912 0.000064302 0.000354580 -0.000422834 0.002080412 0.001075050 0.002217622 0.001601985 -0.000320565 0.000110444 -0.000183205 -0.000336984 0.000145156 0.000176373 0.001139602 0.001930241 -0.001860778 0.000226725 0.002182471 -0.000610200 0.000088398 0.002464428 0.000311409 -0.001804961 -0.001895566 -0.000465208 -0.001741044 -0.004500587 -0.000900319 0.005335422 -0.008288646 -0.000037339 -0.001812737 -0.001807966 0.000691467 0.005247687 -0.008283082 0.001308295 -0.001733573 -0.004289497 0.001565737 -0.002955881 -0.002550202 -0.004393163 -0.003058142 -0.001800502 0.004709527 0.002709914 0.000361387 -0.004375078 0.002602713 0.001030493 0.004338923 0.005662566 0.001822594 -0.000055996 0.014663859 0.004490093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.977937622395 -599.977951012060 -0.000013389665 -599.977950994228 0.000000017832 -599.977951062927 -0.000000068699 -599.977951063834 -0.000000000907 -599.977951064198 -0.000000000364 -599.977951064238 -0.000000000040 -599.977951064221 0.000000000018 -599.977951064 8 5.966625873461e+02 -3.429212619070e+03 1.214046885284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.981999 -9.930276 -9.909573 -9.905353 -9.905305 -9.901629 -9.901595 -9.900360 -9.898427 -9.898364 -9.890516 -9.878643 -9.877892 -9.876733 -9.876204 -0.830183 -0.771786 -0.737696 -0.694660 -0.668405 -0.642657 -0.639583 -0.616266 -0.591739 -0.560463 -0.540227 -0.521589 -0.492404 -0.472026 -0.449724 -0.435888 -0.413871 -0.406281 -0.398550 -0.397129 -0.390306 -0.377473 -0.367534 -0.355013 -0.352516 -0.342593 -0.335152 -0.327286 -0.317434 -0.316144 -0.299127 -0.292586 -0.292186 -0.282163 -0.280019 -0.276652 -0.265890 -0.256160 -0.220052 -0.214825 -0.150846 -0.033066 -0.032382 0.075918 0.079712 0.088299 0.096663 0.100131 0.102423 0.111660 0.121377 0.130881 0.131321 0.137679 0.140855 0.141994 0.144382 0.148323 0.152672 0.161118 0.166386 0.166777 0.175438 0.180693 0.181994 0.189308 0.201031 0.211474 0.215337 0.226133 0.231340 0.236857 0.239550 0.250052 0.257812 0.275406 0.280780 0.284484 0.288277 0.292968 0.296671 0.304788 0.307467 0.313978 0.326041 0.337193 0.341699 0.348914 0.355812 0.357146 0.369099 0.369574 0.375885 0.380449 0.387972 0.393907 0.411890 0.414734 0.418392 0.432981 0.437299 0.442336 0.446449 0.457889 0.461591 0.472196 0.478490 0.481653 0.527644 0.533105 0.536987 0.544877 0.593908 0.599752 0.612169 0.623873 0.640968 0.665790 0.667571 0.676742 0.695854 0.702506 0.721143 0.745014 0.785566 0.834486 0.882799 0.908498 0.915458 0.928231 0.934616 0.959540 0.967249 0.985026 0.997206 1.017191 1.021276 1.039521 1.054296 1.061701 1.084189 1.096307 1.103835 1.128603 1.136945 1.152031 1.168330 1.174921 1.206559 1.223464 1.233465 1.246721 1.266469 1.271127 1.298695 1.316717 1.353025 1.371747 1.419943 1.508459 1.529633 1.550763 22.338221 22.497788 22.549795 22.559948 22.565808 22.609362 22.636033 22.644143 22.666806 22.682931 22.684893 22.722164 22.725882 22.785856 31.560510 22.049781 15.961279 15.955576 15.957366 15.957690 15.956129 15.955559 15.956320 15.954500 15.955012 15.955659 15.956315 15.956456 15.958598 15.958532 1.675580 1.480133 1.405982 1.487487 1.598215 1.503638 1.374547 1.461474 1.483765 1.420317 1.425260 1.457529 1.333347 1.298302 1.076264 0.987367 1.106623 1.231039 1.215890 1.186300 1.053071 1.026237 1.190156 1.212772 1.114573 1.112421 1.149744 1.115623 1.125661 1.079218 1.302515 1.356079 1.354593 1.257724 1.310088 1.378423 1.284259 1.196821 1.144788 1.207930 1.704770 1.374046 1.428202 1.141662 1.089025 1.201609 1.343321 1.356702 1.285697 1.113172 1.133281 1.124623 1.111147 1.220858 1.116619 1.111277 1.299943 1.182875 1.221732 1.297760 1.186784 1.088488 1.191736 1.308409 1.106175 1.232122 1.209773 1.542304 1.633470 1.121462 1.198625 1.322419 1.255474 1.222020 1.226044 1.433630 1.385602 1.414998 1.471456 1.256571 1.496574 1.444550 1.327348 1.434973 1.572095 1.408513 1.803478 1.311659 1.565752 1.645326 1.873394 1.964442 1.336224 1.967302 1.626585 1.989110 2.164403 1.858045 2.103714 1.772928 1.644857 2.237409 2.448206 2.587397 2.412266 2.150326 2.082289 2.257996 2.105565 1.920844 2.006635 1.740083 2.100364 2.029965 1.913921 3.114528 2.119595 2.170236 1.929078 2.031635 2.233171 2.320820 2.157881 2.275856 2.251768 2.609936 2.802724 2.836916 2.898930 2.901326 3.028881 2.961526 3.028249 2.938392 2.943038 2.976571 2.973752 2.940533 2.677586 2.748303 2.640885 2.752668 2.816811 2.706966 2.603262 2.675972 2.617016 2.694213 2.653488 2.698409 2.702155 2.775789 2.746564 2.917544 2.711743 2.736026 2.752515 3.014486 2.889332 3.123855 3.771059 3.184202 57.408278 57.411182 57.411207 57.406419 57.396188 57.397456 57.406018 57.407844 57.394809 57.392401 57.381477 57.385595 57.390731 57.381369 80.070061 5.966625873461D+02 PT5244.600S 2017-11-11T11:23:46.000+01:00 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.117512 0.407712 -0.516946 -0.516375 -0.437140 -0.436661 -0.653812 0.517628 -0.649041 -0.649009 -0.428382 -0.428095 -0.248503 -0.248437 -0.248365 0.240454 0.200621 0.200322 0.240401 0.209149 0.226061 0.225855 0.209238 0.216024 0.215907 0.223825 0.222192 0.199401 0.223785 0.199515 0.222085 0.246174 0.246195 0.227082 0.227046 0.231607 0.00000 -9.90163 -9.90160 -9.90036 -9.89843 -9.89836 -9.89052 -9.87864 -9.87789 -9.87673 -9.87620 -0.83018 -0.77179 -0.73770 -0.69466 -0.66841 -0.64266 -0.63958 -0.61627 -0.59174 -0.56046 -0.54023 -0.52159 -0.49240 -0.47203 -0.44972 -0.43589 -0.41387 -0.40628 -0.39855 -0.39713 -0.39031 -0.37747 -0.36753 -0.35501 -0.35252 -0.34259 -0.33515 -0.32729 -0.31743 -0.31614 -0.29913 -0.29259 -0.29219 -0.28216 -0.28002 -0.27665 -0.26589 -0.25616 -0.22005 -0.21483 -0.15085 -0.03307 -0.03238 0.07592 0.07971 0.08830 0.09666 0.10013 0.10242 0.11166 0.12138 0.13088 0.13132 0.13768 0.14085 0.14199 0.14438 0.14832 0.15267 0.16112 0.16639 0.16678 0.17544 0.18069 0.18199 0.18931 0.20103 0.21147 0.21534 0.22613 0.23134 0.23686 0.23955 0.25005 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.15936 0.83096 0.82264 0.76381 1.02533 1.09104 0.89930 0.22610 0.28224 0.02308 1.17452 0.81392 0.73460 0.50198 0.77403 0.85177 0.88069 -0.05918 -0.05230 -0.04010 1.17429 0.81411 0.72169 0.66719 0.91233 0.85645 0.89207 0.20050 0.12851 0.17590 1.17430 0.81410 0.72243 0.65934 0.91188 0.85989 0.88513 0.21155 0.13510 0.16159 1.17432 0.81424 0.72453 0.62025 0.90563 0.88806 0.85228 0.19239 0.14049 0.10573 1.17433 0.81425 0.72513 0.61596 0.90751 0.88065 0.85613 0.18708 0.12947 0.11208 1.17424 0.81405 0.71669 0.73743 0.85864 0.89044 0.93015 0.07731 0.16750 0.27914 1.17442 0.81393 0.75561 0.40083 0.88896 0.76879 0.91423 -0.11742 0.15599 -0.24992 1.17428 0.81433 0.73206 0.69827 0.92142 0.91773 0.83969 0.21529 0.20667 0.12354 1.17428 0.81432 0.73204 0.69560 0.93183 0.88024 0.86671 0.23017 0.16995 0.14985 1.17439 0.81403 0.75163 0.55274 0.90490 0.78166 0.92480 0.08108 0.24115 0.18027 1.17439 0.81403 0.75170 0.55201 0.90565 0.78044 0.92548 0.08252 0.23672 0.17816 1.17442 0.81414 0.75476 0.52385 0.90297 0.77050 0.93015 0.05493 0.22642 0.09093 1.17442 0.81414 0.75475 0.52340 0.90239 0.77085 0.93026 0.04963 0.23261 0.09068 1.17441 0.81418 0.75395 0.53520 0.91717 0.77855 0.90842 0.15499 0.23775 -0.03098 0.51482 0.25035 0.51736 0.26671 0.51750 0.27670 0.51537 0.24766 0.51579 0.28838 0.51577 0.25967 0.51601 0.25896 0.51599 0.28830 0.51412 0.26893 0.51314 0.27641 0.51292 0.27124 0.51601 0.24882 0.51058 0.29894 0.51303 0.26829 0.51103 0.29424 0.51600 0.25673 0.51680 0.25096 0.51678 0.25243 0.51652 0.26064 0.51652 0.26071 0.51614 0.25723 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.123861 0.420063 -0.543033 -0.535305 -0.417923 -0.402587 -0.645584 0.494576 -0.643272 -0.644969 -0.406661 -0.401109 -0.243067 -0.243115 -0.243647 0.234829 0.215928 0.205796 0.236975 0.195822 0.224558 0.225030 0.195713 0.216950 0.210450 0.215841 0.235166 0.190482 0.218679 0.194729 0.227272 0.232237 0.230791 0.222843 0.222774 0.226628 0.00000 -8.77849689e-02 -2.36447133e-01 3.64889891e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2231 -0.6010 0.0927 0.6477 -90.6181 -94.7977 -86.6600 5.7128 -0.6502 0.6413 0.0738 -4.1058 4.0319 5.7128 -0.6502 0.6413 39.9014 4.3982 -0.1383 -6.0348 4.5519 0.8355 13.4874 -2.2055 -0.8777 0.5095 -3193.7795 -912.1258 -693.4906 115.6620 -18.5948 11.6456 3.9219 -8.5117 9.3845 -748.3760 -633.7264 -279.5889 8.2059 -3.0026 6.3771 0 -599.9779511 4.835E-9 4.243E-6 0.0549004,-3.0525537,2.9976534,4.2473039,-0.4834081,0.4767667 C01 [X(C14H21N1)] -0.087785 -0.2364471 0.036489 @ 0.000013841 -0.000008876 -0.000009766 -0.000012983 -0.000001097 -0.000001042 -0.000000603 -0.000001853 0.000006627 -0.000000273 -0.000002477 -0.000005528 0.000000316 0.000004891 -0.000008719 0.000001682 0.000000529 -0.000003474 -0.000005046 -0.000003579 0.000001535 -0.000000282 -0.000002079 0.000004664 -0.000000415 0.000002852 -0.000003227 0.000003252 0.000015632 0.000007826 0.000000941 0.000002065 0.000002926 -0.000001866 0.000000623 0.000004113 0.000002761 -0.000002390 0.000004020 -0.000000210 0.000002920 0.000006828 0.000002795 -0.000000653 0.000005124 -0.000001017 0.000000324 -0.000000938 -0.000001870 0.000003538 -0.000003614 0.000002527 -0.000003503 -0.000003968 -0.000001767 -0.000000813 -0.000000644 -0.000001306 0.000001783 -0.000005827 -0.000000538 0.000001425 -0.000004147 0.000003031 -0.000001982 -0.000007831 0.000002491 0.000000955 -0.000005596 -0.000005373 -0.000005336 0.000000890 -0.000001796 0.000002651 0.000001234 -0.000000428 0.000001239 -0.000003054 -0.000005650 0.000001353 0.000000278 -0.000001856 0.000003161 -0.000000899 -0.000001411 -0.000002233 -0.000002077 0.000005794 -0.000003350 0.000001841 0.000004891 -0.000001504 -0.000000862 0.000003108 -0.000004259 0.000003157 -0.000004122 0.000002220 0.000003490 0.000003244 -0.000003248 0.000004912 -0.000002573 0.000001572 0.000005806 0.000000710 -0.000000504 0.000005942 182.15649999999994 AuxInfo=1/0/N:9,10,15,13,14,5,6,11,12,3,4,7,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s1;s1;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000210095 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:9,10,15,13,14,5,6,11,12,3,4,7,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s1;s1;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28408.inp" -scrdir="/scratch/" chk=000210095-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 000210095 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000060 0.076619 0.028886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.221213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.5252043808 192 444 192 56 56 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 36 36 36 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 0 182.15649999999994 AuxInfo=1/0/N:9,10,15,13,14,5,6,11,12,3,4,7,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s1;s1;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507662 0.000000 2.509719 1.556741 0.000000 2.499209 1.558617 2.375296 0.000000 2.987078 2.462029 1.551304 2.482210 0.000000 3.015437 2.473479 2.471095 1.556107 1.566908 0.000000 2.540301 1.581711 2.622683 2.631305 3.901721 3.909492 0.000000 3.935193 2.642524 3.160044 3.194487 4.455674 4.458655 1.518832 0.000000 1.475764 2.541201 2.986037 3.846792 3.640845 4.173237 3.190806 4.585680 0.000000 1.477008 2.532338 3.870753 3.066759 4.260293 3.841520 3.067039 4.498874 2.424965 0.000000 4.799303 3.504086 4.180378 3.462822 5.207823 4.828371 2.559091 1.421236 5.703961 5.085476 0.000000 4.791106 3.509209 3.438808 4.231489 4.839150 5.219190 2.560791 1.421136 5.126691 5.599054 2.435083 0.000000 6.135988 4.760382 5.156433 4.608707 6.135105 5.812273 3.862112 2.468936 6.989699 6.491902 1.412688 2.818396 0.000000 6.129698 4.764367 4.574539 5.212970 5.825090 6.142242 3.863114 2.468658 6.525851 6.902748 2.817975 1.412716 2.441987 0.000000 6.709449 5.286194 5.326350 5.375642 6.411049 6.407176 4.378645 2.859814 7.347476 7.290515 2.450506 2.450791 1.414463 1.414510 0.000000 3.443777 2.163281 1.105301 2.668004 2.190884 2.925759 2.740473 2.694699 3.964154 4.679048 3.633257 2.722427 4.380928 3.659353 4.396171 0.000000 2.780241 2.247653 1.103761 3.396606 2.233767 3.438096 3.013000 3.638595 2.665816 4.219878 4.864189 3.627720 5.810855 4.820729 5.797844 1.772744 0.000000 2.734188 2.244868 3.388759 1.103826 3.420230 2.227440 3.045200 3.727686 4.200012 2.730416 3.739660 4.957460 4.947004 5.924302 5.925077 3.738736 4.333239 0.000000 3.437346 2.172222 2.703130 1.105454 2.994909 2.198081 2.739463 2.729564 4.683611 3.991585 2.709142 3.718580 3.672249 4.471663 4.456752 2.522302 3.764221 1.774848 0.000000 4.075224 3.404365 2.210681 3.284367 1.105370 2.236706 4.697865 4.975666 4.620401 5.359328 5.669638 5.133165 6.391971 5.920619 6.507893 2.422472 2.752272 4.268307 3.517218 0.000000 2.919680 2.950886 2.195015 3.196939 1.104077 2.203715 4.449079 5.248342 3.292517 4.196950 6.100879 5.632089 7.116538 6.718357 7.394153 3.076819 2.460950 3.957728 3.922858 1.783346 0.000000 3.020411 3.012969 3.234980 2.200250 2.204796 1.103370 4.508263 5.290066 4.174540 3.610273 5.652981 6.145721 6.728372 7.149013 7.411157 3.895657 4.048996 2.427340 3.065378 2.945247 2.324230 0.000000 4.100164 3.389896 3.226655 2.210561 2.232691 1.105438 4.669855 4.929589 5.263349 4.843024 5.072367 5.626294 5.851069 6.339266 6.443021 3.373591 4.232884 2.780727 2.398537 2.407999 2.977765 1.782831 0.000000 2.740375 2.185173 3.546557 2.888517 4.628986 4.326463 1.107325 2.150648 3.542005 2.683895 2.687824 3.399399 4.074343 4.576240 4.851835 3.746423 3.991805 2.883838 3.073780 5.511575 5.108481 4.753657 5.084551 0.000000 2.719224 2.181880 2.897986 3.551443 4.317014 4.637108 1.108071 2.154329 2.814270 3.340624 3.403365 2.692545 4.581617 4.079675 4.857619 3.125688 2.865772 4.000344 3.762001 5.104175 4.687883 5.171307 5.485749 1.779158 0.000000 2.107351 3.464598 3.951120 4.573507 4.320462 4.749012 4.172392 5.621473 1.105857 2.583546 6.669889 6.221326 7.994876 7.623650 8.417558 4.984872 3.640207 4.756880 5.518536 5.309382 3.747912 4.500210 5.850611 4.342130 3.815211 0.000000 2.136110 2.798409 2.619651 4.094768 3.204892 4.127507 3.608343 4.798067 1.101617 3.385734 6.013457 5.083884 7.190378 6.431067 7.375134 3.608340 2.003770 4.677682 4.853627 4.029851 2.756089 4.237434 5.159329 4.219428 3.193815 1.777402 0.000000 2.189255 2.936066 3.480299 4.395964 4.462362 4.996013 2.999244 4.361000 1.119482 2.818712 5.550342 4.813560 6.809424 6.221679 7.101003 4.273612 3.040501 4.720265 5.082543 5.392396 4.264405 5.119365 6.057497 3.300262 2.297433 1.790415 1.798241 0.000000 2.113414 3.452485 4.601852 3.933057 4.772422 4.404373 4.116866 5.577063 2.649376 1.106165 6.190415 6.620305 7.595583 7.950871 8.382741 5.523540 4.832854 3.557302 4.941012 5.872404 4.465545 3.923240 5.418056 3.760194 4.253471 2.322117 3.604820 3.166684 0.000000 2.186870 2.980117 4.392032 3.714684 5.076364 4.738705 2.918277 4.340871 2.756461 1.118738 4.926281 5.443638 6.331310 6.742672 7.127462 5.079130 4.632743 3.367034 4.456291 6.153203 5.090818 4.645814 5.711245 2.290383 3.022529 2.974258 3.809761 2.690583 1.791072 0.000000 2.135007 2.726096 4.143731 2.667880 4.347046 3.535430 3.307835 4.535974 3.391659 1.101644 4.826549 5.782227 6.200821 6.972696 7.156862 4.824090 4.734976 1.981286 3.547863 5.401844 4.444857 3.265665 4.391801 2.783921 3.886302 3.599655 4.237376 3.833173 1.780262 1.795048 0.000000 4.665008 3.549867 4.532673 3.236947 5.378861 4.706784 2.759493 2.178234 5.745458 4.663160 1.097404 3.431057 2.175484 3.915278 3.441816 4.186654 5.313779 3.186168 2.607066 5.957913 6.214426 5.382126 4.956618 2.487961 3.732305 6.601521 6.208946 5.664137 5.745450 4.510344 4.219492 0.000000 4.649566 3.558182 3.235121 4.583645 4.723936 5.397900 2.762472 2.178220 4.676077 5.614669 3.431130 1.097388 3.915708 2.175608 3.442107 2.683527 3.084642 5.387092 4.283886 5.014893 5.366635 6.270016 5.925512 3.730053 2.492152 5.768256 4.490113 4.298387 6.544056 5.468936 5.989282 4.339946 0.000000 6.900002 5.563484 6.052215 5.178446 6.890938 6.374118 4.734769 3.457261 7.865924 7.110404 2.176633 3.914532 1.096182 3.437467 2.180099 5.299794 6.787927 5.356559 4.200517 7.130219 7.893766 7.244182 6.289700 4.774089 5.529843 8.828755 8.125095 7.721090 8.202919 6.953252 6.679838 2.500405 5.011819 0.000000 6.890267 5.569725 5.152861 6.114003 6.394238 6.902988 4.736445 3.457057 7.121656 7.768959 3.914114 2.176688 3.437328 1.096185 2.179928 4.214478 5.228882 6.899636 5.406719 6.364768 7.246236 7.929035 7.081879 5.524702 4.779512 8.223839 6.900072 6.781375 8.782005 7.610816 7.919734 5.011384 2.500636 4.346495 0.000000 7.789208 6.349462 6.305371 6.356413 7.320676 7.315315 5.474467 3.955636 8.423252 8.372553 3.444841 3.445050 2.183247 2.183272 1.095823 5.319075 6.764933 6.897601 5.381666 7.310714 8.331735 8.342563 7.242914 5.926290 5.932296 9.499170 8.411483 8.172614 9.466561 8.208465 8.203782 4.347680 4.347881 2.515785 2.515474 0.000000 C14H21N 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 0 182.15649999999994 AuxInfo=1/0/N:9,10,15,13,14,5,6,11,12,3,4,7,8,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,13.3/rA:36NCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s1;s1;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0453606 0.3608064 0.3447565 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= 8778 NPrTT= 43743 LenC2= 8279 LenP2D= 27686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.81D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -599.676028173873 -599.773316510712 -0.097288336839 -599.972268045810 -0.198951535097 -599.973517696522 -0.001249650713 -599.977963220843 -0.004445524321 -599.978093595575 -0.000130374732 -599.978105751172 -0.000012155597 -599.978109717209 -0.000003966037 -599.977931439232 0.000178277977 -599.977932100182 -0.000000660950 -599.977932053537 0.000000046645 -599.977932135087 -0.000000081551 -599.977932138443 -0.000000003356 -599.977932138752 -0.000000000309 -599.977932138783 -0.000000000030 -599.977932138774 0.000000000009 -599.977932139 16 5.966625871422e+02 -3.429212583252e+03 1.214046859591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257530. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.62D-15 1.00D-09 XBig12= 3.04D+02 9.53D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.62D-15 1.00D-09 XBig12= 4.92D+01 1.86D+00. 108 vectors produced by pass 2 Test12= 7.62D-15 1.00D-09 XBig12= 1.83D-01 6.83D-02. 108 vectors produced by pass 3 Test12= 7.62D-15 1.00D-09 XBig12= 3.32D-05 6.82D-04. 48 vectors produced by pass 4 Test12= 7.62D-15 1.00D-09 XBig12= 9.68D-09 1.36D-05. 3 vectors produced by pass 5 Test12= 7.62D-15 1.00D-09 XBig12= 8.64D-13 6.55D-08. 1 vectors produced by pass 6 Test12= 7.62D-15 1.00D-09 XBig12= 3.68D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 484 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.713 15.217 120.533 0.047 -0.022 145.957 320.044 39.851 189.784 0.240 -0.232 284.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2410.100S 2017-11-11T11:34:04.000+01:00 -13.98199 -9.93027 -9.90958 -9.90535 -9.90531 -9.90163 -9.90160 -9.90037 -9.89843 -9.89837 -9.89053 -9.87865 -9.87788 -9.87673 -9.87620 -0.83018 -0.77179 -0.73769 -0.69466 -0.66841 -0.64266 -0.63958 -0.61626 -0.59174 -0.56046 -0.54023 -0.52159 -0.49240 -0.47203 -0.44973 -0.43589 -0.41387 -0.40629 -0.39855 -0.39713 -0.39031 -0.37747 -0.36754 -0.35502 -0.35252 -0.34259 -0.33515 -0.32729 -0.31743 -0.31615 -0.29913 -0.29259 -0.29219 -0.28216 -0.28002 -0.27665 -0.26589 -0.25616 -0.22005 -0.21483 -0.15084 -0.03307 -0.03239 0.07591 0.07971 0.08830 0.09667 0.10013 0.10243 0.11166 0.12138 0.13088 0.13131 0.13768 0.14086 0.14199 0.14438 0.14832 0.15267 0.16112 0.16639 0.16678 0.17544 0.18069 0.18200 0.18931 0.20104 0.21147 0.21534 0.22614 0.23134 0.23686 0.23954 0.25005 0.25781 0.27541 0.28078 0.28448 0.28826 0.29296 0.29667 0.30477 0.30747 0.31397 0.32604 0.33718 0.34170 0.34891 0.35581 0.35714 0.36910 0.36957 0.37589 0.38044 0.38797 0.39390 0.41190 0.41473 0.41838 0.43297 0.43729 0.44232 0.44645 0.45789 0.46158 0.47220 0.47849 0.48165 0.52764 0.53309 0.53698 0.54490 0.59389 0.59976 0.61218 0.62387 0.64097 0.66580 0.66757 0.67675 0.69585 0.70251 0.72111 0.74502 0.78557 0.83447 0.88279 0.90850 0.91545 0.92822 0.93462 0.95955 0.96726 0.98503 0.99720 1.01718 1.02128 1.03952 1.05430 1.06170 1.08419 1.09630 1.10384 1.12860 1.13695 1.15204 1.16833 1.17492 1.20656 1.22347 1.23346 1.24672 1.26647 1.27113 1.29870 1.31672 1.35302 1.37174 1.41993 1.50846 1.52964 1.55077 22.33822 22.49779 22.54979 22.55994 22.56581 22.60936 22.63603 22.64415 22.66681 22.68293 22.68490 22.72216 22.72588 22.78585 31.56052 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.123988 0.420466 -0.543104 -0.535493 -0.418093 -0.402379 -0.645831 0.494469 -0.643294 -0.644891 -0.406630 -0.401021 -0.243059 -0.243131 -0.243644 0.234882 0.215931 0.205802 0.236972 0.195850 0.224600 0.224991 0.195696 0.216979 0.210523 0.215839 0.235178 0.190480 0.218663 0.194707 0.227249 0.232231 0.230794 0.222834 0.222792 0.226628 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 N C C C C C C C C C C C C C C -0.123988 0.420466 -0.092290 -0.092718 0.002357 0.018308 -0.218329 0.494469 -0.001797 -0.004272 -0.174398 -0.170226 -0.020225 -0.020339 -0.017016 0.00000 -8.83817199e-02 -2.37886437e-01 2.46708904e-02 1.96713264e+02 1.52168939e+01 1.20533055e+02 4.74353936e-02 -2.22717575e-02 1.45956554e+02 -16.3566 -5.4869 -3.3110 -0.0006 0.0005 0.0006 26.0615 59.1025 66.4236 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0199 58.9220 66.2706 71.9610 106.0052 133.8117 178.0241 197.3966 214.4041 234.5933 238.8238 333.3841 344.2749 376.1788 404.9594 420.1809 443.9082 454.0147 462.0577 585.3036 608.2505 617.6450 637.2617 664.2929 706.7548 764.7281 775.3322 799.9484 820.2050 853.3757 855.4201 873.0424 889.1775 916.3831 958.0638 970.1523 973.8410 989.5190 991.0865 997.1279 1025.4423 1026.6564 1042.2578 1044.8935 1060.9940 1086.2159 1087.2707 1106.6742 1134.4079 1170.1760 1173.4748 1183.4979 1187.7827 1192.7091 1202.0795 1218.3591 1224.9067 1255.1108 1267.3151 1284.0796 1289.4594 1306.4681 1318.2518 1326.3383 1329.1357 1382.0358 1418.6005 1439.3132 1441.8974 1458.5556 1462.4360 1465.4467 1469.9265 1475.7431 1480.5320 1483.1186 1486.9599 1494.4415 1504.2905 1588.4965 1611.4685 2853.8168 2867.9436 2975.3154 2998.2239 3005.9795 3009.5414 3013.5103 3018.8862 3021.5688 3030.3490 3047.6982 3062.2526 3068.3764 3085.9715 3088.5521 3092.4251 3113.6398 3113.8853 3130.5993 3141.0567 3160.5333 3.2930 2.2907 3.2654 4.0601 1.7939 2.8451 3.3323 1.1768 1.7622 1.4573 3.8587 2.1822 2.0770 3.5221 2.8473 2.1610 2.6796 2.2593 3.6354 4.2809 3.4171 6.1223 2.7629 2.3507 1.7221 1.9754 1.4720 1.7448 3.3551 1.2907 3.0515 1.8170 2.5128 1.4560 1.9153 1.9037 1.3906 5.8500 1.3347 1.7969 1.6820 2.1484 1.4618 3.8030 1.6974 1.3570 1.8323 1.7548 1.4166 1.1191 1.3266 1.6199 1.1265 1.9397 1.5891 2.6339 1.2902 2.1008 1.7204 1.3104 1.3774 1.4767 1.3100 1.6310 1.2842 7.0101 1.1420 2.1349 1.1507 1.0710 1.0844 1.0784 1.0666 1.1011 1.6392 1.2896 1.0787 1.0614 1.0796 5.9202 6.1285 1.0577 1.0584 1.0585 1.0586 1.0601 1.0612 1.0751 1.0728 1.0664 1.1013 1.1014 1.1014 1.1031 1.1040 1.0953 1.0958 1.0854 1.0877 1.0909 1.0958 1.1014 0.0010 0.0047 0.0084 0.0124 0.0119 0.0300 0.0622 0.0270 0.0477 0.0473 0.1297 0.1429 0.1450 0.2937 0.2751 0.2248 0.3111 0.2744 0.4573 0.8641 0.7449 1.3761 0.6611 0.6112 0.5068 0.6807 0.5214 0.6579 1.3298 0.5538 1.3156 0.8160 1.1705 0.7204 1.0358 1.0557 0.7770 3.3748 0.7725 1.0526 1.0421 1.3342 0.9356 2.4464 1.1258 0.9434 1.2762 1.2662 1.0740 0.9029 1.0763 1.3368 0.9364 1.6257 1.3529 2.3035 1.1406 1.9499 1.6280 1.2730 1.3493 1.4851 1.3413 1.6904 1.3367 7.8888 1.3540 2.6058 1.4095 1.3424 1.3664 1.3645 1.3578 1.4129 2.1170 1.6713 1.4052 1.3967 1.4394 8.8016 9.3766 5.0754 5.1289 5.5208 5.6067 5.6438 5.6631 5.7521 5.7606 5.7362 5.9588 6.0277 6.0853 6.1192 6.1947 6.1558 6.1744 6.1999 6.2137 6.2994 6.3701 6.4819 0.0063 0.2133 0.0188 0.1221 0.0582 0.8357 0.0161 0.9032 0.1590 0.1961 2.1378 0.4930 0.6026 18.7999 0.0013 0.2850 0.3582 2.7161 5.4365 7.9653 4.8266 0.1133 1.2633 9.8204 54.7041 30.6055 7.8146 1.1202 10.8660 0.3026 5.5655 0.6623 5.1748 1.1050 16.7879 4.4118 0.0194 0.9896 2.6797 62.6588 0.5955 9.7253 10.3468 6.7462 3.8554 13.0301 15.5786 0.4633 11.6494 0.0103 0.1434 13.0221 0.7016 11.7420 4.1755 2.5923 5.0971 3.1068 1.8132 8.4691 4.7606 1.2642 46.5909 11.4694 0.7592 0.4818 2.8957 5.4119 11.1349 8.4982 5.6448 5.5409 2.3091 17.9776 35.1264 2.0045 11.1149 13.9350 7.0777 1.4225 21.5744 63.5350 167.1828 33.6760 10.6335 75.1922 46.3561 58.0231 50.4509 37.3530 13.2711 14.3608 2.0137 15.8883 110.7683 43.1812 12.4678 12.2561 4.1371 10.3842 46.6869 26.0294 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 0.06 -0.08 -0.01 0.08 0.09 0.02 0.09 -0.04 0.00 0.03 0.04 -0.01 0.03 0.00 0.00 0.15 0.00 0.00 0.06 -0.06 -0.08 -0.11 0.04 0.08 -0.12 -0.03 -0.13 0.02 0.04 0.13 0.02 -0.03 -0.13 -0.07 0.04 0.13 -0.07 0.00 0.00 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