Gaussian 09 GINC-KIMIK2133 CBGUSER 000030380 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:15,13,14,6,7,11,12,4,5,8,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s8;s1s2;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14694.inp" -scrdir="/scratch/" chk=000030380.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030380 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 10 3 10 26 4 5 8 6 16 17 7 18 19 7 20 21 22 23 9 24 25 11 12 27 13 28 14 29 15 30 15 31 32 1.2243 1.4515 1.3734 1.0161 1.5327 1.5326 1.5251 1.528 1.0982 1.0929 1.528 1.0952 1.0975 1.5287 1.0947 1.0961 1.0963 1.0947 1.5046 1.0974 1.0989 1.3884 1.3884 1.1026 1.3948 1.0849 1.3949 1.0861 1.3948 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 2 2 2 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 3 3 3 9 9 24 8 8 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 26 26 4 5 8 5 8 8 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 11 12 12 2 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 123.0894 118.743 118.1443 110.5966 110.5935 109.2768 101.7455 112.2368 112.2336 104.7026 110.0335 115.4589 108.4654 111.2004 106.8436 104.6822 113.9235 110.8801 110.6986 108.5157 108.026 106.1385 111.271 110.4522 111.7833 109.8164 107.4083 106.1299 110.494 111.271 109.8229 111.805 107.3496 111.6912 111.7036 110.4109 109.239 109.1044 104.4188 119.5246 119.5349 120.9405 128.1682 121.3537 110.4775 119.5274 121.7215 118.7251 119.5215 121.2727 119.2043 120.0069 120.0083 119.9835 120.0055 119.9988 119.9956 119.998 120.0035 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 26 26 26 3 3 26 26 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 24 24 25 25 8 8 12 12 8 8 11 11 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 31 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 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 5 8 4 5 8 1 27 1 27 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 24 25 9 24 25 9 24 25 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 11 12 11 12 11 12 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 -60.0042 -171.9369 64.0325 121.784 9.8513 -114.1793 0.0037 -179.7221 178.2256 -1.5002 -78.587 165.0395 44.0292 38.9245 -77.4489 161.5407 159.0924 42.7189 -78.2915 78.5171 -42.5446 -164.6553 -38.9966 -160.0583 77.831 -159.1667 79.7716 -42.339 56.9299 -65.7537 178.5202 179.9964 57.3128 -58.4133 -66.1306 171.1858 55.4597 -24.3005 -146.1178 94.6838 93.1518 -28.6656 -147.8639 -149.6425 88.5402 -30.6581 24.494 -94.5155 146.3324 147.6643 28.6548 -90.4973 -93.9504 147.04 27.8879 -0.1178 119.332 -121.6145 121.3718 -119.1784 -0.1249 -119.5194 -0.0696 118.9839 -89.9741 90.0066 34.1059 -145.9134 147.6836 -32.3357 179.9897 -1.885 0.0093 178.1346 -179.9789 0.4558 0.0015 -179.5638 -0.0112 179.5735 -178.1928 1.3919 -0.0104 -179.8863 179.564 -0.3118 0.0025 179.8918 -179.5824 0.307 0.0084 -179.8809 179.8843 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7318 LenP2D= 24913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.30D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00380 0.00451 0.00545 0.00676 0.01020 0.01396 0.01616 0.02026 0.02054 0.02155 0.02156 0.02158 0.02160 0.02173 0.02198 0.02224 0.02238 0.02290 0.04107 0.04199 0.04430 0.04641 0.04916 0.05016 0.05319 0.05412 0.05533 0.05632 0.05728 0.07131 0.07202 0.07264 0.07355 0.07785 0.08731 0.09065 0.09365 0.09673 0.11350 0.12991 0.13066 0.15140 0.15849 0.15988 0.15999 0.16001 0.16015 0.16031 0.18864 0.20459 0.21863 0.21997 0.22011 0.22030 0.22693 0.23749 0.25296 0.26964 0.27242 0.28353 0.28871 0.29816 0.31011 0.32822 0.33379 0.33834 0.33908 0.33938 0.34082 0.34107 0.34129 0.34269 0.34274 0.34370 0.34735 0.35260 0.35269 0.35287 0.35321 0.35528 0.37690 0.42298 0.42887 0.44989 0.46419 0.46516 0.47470 0.48304 0.49410 0.85287 RFO step: Lambda=-1.66657262D-07. 1 2 3 0.00168837 0.00000125 0.00000000 0.00000099 0.00000062 0.00000062 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.39343 2.82225 2.59955 1.93351 2.94607 2.93654 2.95813 2.93751 2.09242 2.08196 2.94225 2.08946 2.08942 2.96383 2.08692 2.08708 2.08944 2.08691 2.87411 2.08809 2.09179 2.68376 2.68386 2.10941 2.67106 2.07241 2.67041 2.07406 2.67258 2.07138 2.67289 2.07144 2.07093 2.19099 2.04519 2.04327 1.91808 1.87432 1.93553 1.77583 1.95464 1.99777 1.83681 1.88391 1.94724 1.93063 1.98296 1.88050 1.84002 1.97086 1.88128 1.98257 1.92138 1.86596 1.84881 1.94215 1.92651 1.95429 1.92594 1.86720 1.84386 1.93789 1.93788 1.92758 1.95698 1.86119 2.00314 1.87066 1.86070 1.92200 1.92477 1.87736 2.10282 2.11725 2.06309 2.19345 2.13522 1.95451 2.11082 2.07888 2.09336 2.11306 2.08359 2.08647 2.09837 2.09084 2.09393 2.09633 2.09243 2.09439 2.08461 2.09966 2.09885 -1.09233 -3.01032 1.07830 2.14513 0.22713 -1.96742 0.02299 -3.11558 3.06881 -0.06976 -1.31321 2.90783 0.84496 0.66904 -1.39311 2.82720 2.81046 0.74831 -1.31456 1.34471 -0.82951 -2.88663 -0.66993 -2.84415 1.38192 -2.78154 1.32742 -0.72970 0.98959 -1.15076 3.12613 3.13929 0.99894 -1.00736 -1.13415 3.00868 1.00238 -0.41831 -2.54618 1.66663 1.61210 -0.51577 -2.58614 -2.55357 1.60174 -0.46863 0.41993 -1.67018 2.54551 2.58679 0.49668 -1.57082 -1.60464 2.58843 0.52094 0.00013 2.09701 -2.11309 2.12020 -2.06610 0.00698 -2.08519 0.01169 2.08477 -1.61910 1.51603 0.49334 -2.65471 2.56256 -0.58550 3.12297 -0.03554 -0.01235 3.11232 -3.12355 0.03049 0.01172 -3.11742 0.00357 3.13496 -3.12097 0.01042 -0.00229 -3.13466 3.12684 -0.00553 0.00614 3.13573 -3.12523 0.00435 -0.00677 -3.13636 3.12559 -0.00400 -0.00010 0.00002 0.00003 0.00002 -0.00007 -0.00005 -0.00007 0.00006 0.00004 0.00001 0.00004 0.00002 0.00000 0.00001 0.00003 0.00002 0.00002 0.00002 0.00005 0.00004 0.00004 -0.00001 0.00000 0.00005 0.00004 0.00002 0.00004 0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00005 0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00015 -0.00002 0.00001 -0.00003 -0.00002 -0.00010 -0.00007 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00005 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00019 0.00000 0.00002 -0.00004 -0.00003 0.00003 0.00007 -0.00003 0.00006 -0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00005 0.00012 -0.00002 0.00007 -0.00005 -0.00015 0.00004 0.00002 0.00033 -0.00005 -0.00015 -0.00017 0.00002 0.00011 0.00006 -0.00024 -0.00002 0.00007 0.00002 -0.00004 0.00005 0.00006 0.00000 -0.00009 -0.00001 -0.00005 0.00005 -0.00001 0.00008 -0.00006 0.00006 0.00023 0.00015 -0.00005 -0.00008 -0.00033 -0.00006 -0.00003 0.00009 0.00011 -0.00003 -0.00007 -0.00004 0.00014 -0.00010 -0.00005 0.00012 -0.00007 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00021 0.00004 0.00016 0.00047 0.00030 0.00042 0.00028 0.00019 0.00003 -0.00007 -0.00041 -0.00038 -0.00038 -0.00022 -0.00019 -0.00019 -0.00038 -0.00035 -0.00035 0.00021 0.00042 0.00024 0.00008 0.00029 0.00010 0.00017 0.00038 0.00019 -0.00017 -0.00032 -0.00012 -0.00016 -0.00030 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-0.00047 -0.00021 -0.00049 -0.00027 -0.00027 -0.00054 -0.00032 -0.00058 -0.00011 -0.00038 -0.00071 -0.00024 -0.00051 -0.00058 -0.00011 -0.00038 -0.00098 -0.00077 -0.00075 -0.00103 -0.00082 -0.00080 -0.00113 -0.00092 -0.00090 0.00104 0.00109 0.00108 0.00120 0.00124 0.00124 0.00103 0.00107 0.00107 0.00131 0.00167 0.00155 0.00112 0.00148 0.00136 0.00123 0.00158 0.00147 -0.00144 -0.00183 -0.00172 -0.00156 -0.00194 -0.00184 -0.00162 -0.00201 -0.00190 -0.00187 -0.00163 -0.00173 -0.00149 -0.00234 -0.00210 0.00032 0.00060 0.00009 0.00037 -0.00025 -0.00026 -0.00002 -0.00003 -0.00001 -0.00008 -0.00030 -0.00037 -0.00012 -0.00002 -0.00012 -0.00001 -0.00013 -0.00018 -0.00006 -0.00011 0.00020 0.00025 0.00010 0.00015 2.39325 2.82236 2.59958 1.93353 2.94577 2.93625 2.95788 2.93775 2.09253 2.08196 2.94234 2.08952 2.08940 2.96386 2.08699 2.08714 2.08948 2.08696 2.87435 2.08819 2.09193 2.68369 2.68382 2.10958 2.67118 2.07244 2.67052 2.07405 2.67265 2.07140 2.67295 2.07148 2.07096 2.19085 2.04518 2.04324 1.91815 1.87449 1.93542 1.77579 1.95455 1.99778 1.83696 1.88390 1.94723 1.93081 1.98284 1.88034 1.83995 1.97093 1.88130 1.98220 1.92158 1.86613 1.84877 1.94206 1.92670 1.95432 1.92590 1.86715 1.84367 1.93772 1.93812 1.92746 1.95717 1.86125 2.00323 1.87093 1.86105 1.92163 1.92471 1.87708 2.10255 2.11734 2.06328 2.19347 2.13541 1.95431 2.11076 2.07903 2.09327 2.11293 2.08384 2.08635 2.09831 2.09089 2.09394 2.09634 2.09244 2.09436 2.08467 2.09966 2.09879 -1.09221 -3.01028 1.07829 2.14743 0.22936 -1.96526 0.02409 -3.11472 3.06774 -0.07107 -1.31362 2.90714 0.84448 0.66882 -1.39360 2.82693 2.81019 0.74777 -1.31489 1.34413 -0.82962 -2.88701 -0.67063 -2.84439 1.38141 -2.78213 1.32731 -0.73008 0.98861 -1.15153 3.12537 3.13826 0.99812 -1.00816 -1.13528 3.00776 1.00148 -0.41726 -2.54509 1.66772 1.61330 -0.51452 -2.58490 -2.55254 1.60281 -0.46757 0.42124 -1.66851 2.54706 2.58791 0.49816 -1.56946 -1.60342 2.59002 0.52240 -0.00131 2.09519 -2.11481 2.11864 -2.06804 0.00515 -2.08681 0.00969 2.08288 -1.62097 1.51440 0.49161 -2.65621 2.56022 -0.58760 3.12329 -0.03494 -0.01226 3.11269 -3.12380 0.03023 0.01170 -3.11745 0.00356 3.13488 -3.12126 0.01006 -0.00241 -3.13468 3.12673 -0.00554 0.00601 3.13554 -3.12530 0.00424 -0.00657 -3.13611 3.12569 -0.00386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.007385 0.001688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.014313e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 10 3 10 26 4 5 8 6 16 17 7 18 19 7 20 21 22 23 9 24 25 11 12 27 13 28 14 29 15 30 15 31 32 1.2665 1.4935 1.3756 1.0232 1.559 1.554 1.5654 1.5545 1.1073 1.1017 1.557 1.1057 1.1057 1.5684 1.1043 1.1044 1.1057 1.1043 1.5209 1.105 1.1069 1.4202 1.4202 1.1163 1.4135 1.0967 1.4131 1.0975 1.4143 1.0961 1.4144 1.0962 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 10 2 2 2 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 3 3 3 9 9 24 8 8 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 26 26 4 5 8 5 8 8 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 11 12 12 2 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 125.5344 117.1808 117.0708 109.898 107.3909 110.8974 101.7477 111.9927 114.4635 105.2415 107.94 111.5685 110.6168 113.6155 107.745 105.4254 112.9217 107.7894 113.5931 110.0872 106.9119 105.929 111.2768 110.381 111.9725 110.3481 106.9826 105.6454 111.0332 111.0326 110.4423 112.1269 106.6386 114.7712 107.1809 106.6104 110.1222 110.2814 107.5646 120.4828 121.3097 118.2064 125.6754 122.3393 111.9851 120.9412 119.1112 119.9405 121.0693 119.3809 119.5461 120.2278 119.7966 119.9731 120.111 119.8872 119.9997 119.4396 120.3018 120.255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 26 26 26 3 3 26 26 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 24 24 25 25 8 8 12 12 8 8 11 11 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 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 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 5 8 4 5 8 1 27 1 27 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 24 25 9 24 25 9 24 25 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 11 12 11 12 11 12 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 -62.5857 -172.4789 61.7823 122.907 13.0139 -112.725 1.3174 -178.5098 175.8301 -3.9971 -75.2411 166.6064 48.4124 38.3332 -79.8194 161.9867 161.0275 42.875 -75.3189 77.0464 -47.5274 -165.3917 -38.384 -162.9578 79.1779 -159.3706 76.0556 -41.8087 56.6995 -65.9337 179.1139 179.8683 57.2351 -57.7174 -64.982 172.3848 57.4323 -23.9672 -145.8852 95.4911 92.3667 -29.5513 -148.175 -146.3089 91.773 -26.8507 24.0604 -95.694 145.8471 148.2122 28.4578 -90.0011 -91.9393 148.3063 29.8474 0.0072 120.1499 -121.0713 121.4786 -118.3787 0.4001 -119.4727 0.6701 119.4488 -92.7674 86.8623 28.2665 -152.1039 146.8238 -33.5466 178.9331 -2.0362 -0.7079 178.3229 -178.966 1.7469 0.6718 -178.6153 0.2044 179.6199 -178.8183 0.5972 -0.131 -179.6027 179.1549 -0.3168 0.3518 179.6639 -179.0627 0.2495 -0.3879 -179.7004 179.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,6,7,11,12,4,5,8,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s8;s1s2;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337371 0.000000 2.933381 1.451465 0.000000 3.096699 2.453839 1.532749 0.000000 4.411963 2.453668 1.532596 2.377929 0.000000 4.163774 3.024268 2.423402 1.527985 2.443254 0.000000 4.865869 3.022921 2.422929 2.443411 1.527961 1.528715 0.000000 3.136737 2.427826 1.525119 2.538620 2.538445 3.783368 3.783228 0.000000 3.892873 2.880453 2.507218 3.875169 3.073059 4.900377 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0.79536 -0.07799 -0.24206 0.10617 1.17446 0.81420 0.79424 0.35749 0.74373 0.87545 0.92802 0.16521 0.13267 0.12219 1.17434 0.81397 0.75350 0.53216 0.90156 0.93996 0.79998 0.08259 0.20319 0.19797 1.17433 0.81399 0.75226 0.52609 0.90447 0.93119 0.80779 0.08788 0.17411 0.23499 1.17438 0.81409 0.75509 0.51059 0.89997 0.93139 0.79478 0.06189 0.08427 0.22458 1.17438 0.81410 0.75480 0.51098 0.90036 0.93372 0.79240 0.06855 0.11702 0.19284 1.17437 0.81414 0.75430 0.52030 0.91206 0.91468 0.80142 0.16539 -0.02393 0.21686 0.51859 0.27025 0.51513 0.20758 0.51908 0.23286 0.51796 0.26051 0.52010 0.26334 0.52031 0.24566 0.52134 0.25433 0.52011 0.25576 0.51307 0.21158 0.51708 0.26691 0.49762 0.19506 0.52059 0.31692 0.52117 0.21853 0.52198 0.24183 0.52132 0.24749 0.52147 0.24942 0.52086 0.24728 0.1099 3.1476 -2.2666 3.8803 -88.9112 -94.1232 -87.1097 -5.5129 -0.7965 6.7222 1.1369 -4.0752 2.9383 -5.5129 -0.7965 6.7222 33.9513 24.7791 -3.5541 29.7678 7.9632 -14.0248 -4.2724 -6.8105 -9.0858 -5.2093 -2871.8368 -1159.5014 -369.9548 26.2296 -77.2983 -29.6307 45.2507 13.2076 5.0457 -661.2001 -572.6505 -241.0355 19.9128 10.4571 6.3722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,6,7,11,12,4,5,8,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s8;s1s2;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351311 0.000000 2.988189 1.493469 0.000000 3.188935 2.499156 1.558995 0.000000 4.461244 2.456121 1.553953 2.414897 0.000000 4.224679 3.046084 2.474061 1.554461 2.490199 0.000000 4.918288 3.025637 2.475074 2.492868 1.556969 1.568389 0.000000 3.215567 2.519653 1.565375 2.590112 2.622946 3.872410 3.889831 0.000000 3.964095 3.036473 2.599746 3.969077 3.218100 5.049184 4.692313 1.520916 0.000000 1.266549 1.375621 2.551634 3.140619 3.787754 3.859601 4.222004 3.158128 3.665608 0.000000 3.786561 3.332409 3.475635 4.827165 4.303006 5.923587 5.658076 2.553729 1.420182 3.511067 0.000000 5.330969 4.035251 3.435128 4.807452 3.431776 5.673614 4.985788 2.564228 1.420236 4.902721 2.437345 0.000000 5.042915 4.456190 4.715113 6.152909 5.281131 7.137737 6.671657 3.857780 2.465567 4.648744 1.413465 2.818515 0.000000 6.288868 5.005621 4.686021 6.137901 4.598368 6.931779 6.111356 3.865435 2.466874 5.775315 2.821097 1.413122 2.442785 0.000000 6.172964 5.184579 5.218217 6.717363 5.408530 7.582941 6.872519 4.376458 2.855668 5.672440 2.451696 2.450104 1.414270 1.414435 0.000000 3.948634 3.429308 2.172536 1.107262 2.787550 2.203293 3.019483 2.675249 4.138694 4.080225 5.174133 4.827825 6.499406 6.226972 6.952132 0.000000 2.506831 2.687757 2.215193 1.101726 3.395499 2.236575 3.422530 2.984350 4.374605 2.808101 4.978769 5.432489 6.358800 6.721157 7.121343 1.784218 0.000000 4.878097 2.649122 2.230632 3.411504 1.105696 3.431855 2.241599 3.049552 3.109407 4.009664 4.059255 3.074774 4.790256 3.989657 4.764182 3.850047 4.292483 0.000000 5.145582 3.392698 2.164982 2.777610 1.105674 3.005576 2.197536 2.711813 3.334074 4.653859 4.632291 3.264578 5.581185 4.509116 5.535326 2.699299 3.832748 1.776613 0.000000 5.094836 4.126684 3.387914 2.209481 3.266097 1.104349 2.230597 4.619704 5.886999 4.880181 6.858201 6.425243 8.094982 7.731213 8.484248 2.403528 2.808155 4.262361 3.490050 0.000000 4.045943 3.075982 3.024874 2.198164 3.236625 1.104437 2.210037 4.491652 5.600295 3.623032 6.265267 6.355811 7.463418 7.540332 8.035909 3.064842 2.427451 4.002015 3.955623 1.775349 0.000000 5.091821 3.057815 3.036291 3.245526 2.209619 2.212175 1.105681 4.524080 5.127790 4.193502 5.900083 5.438162 6.802219 6.405645 7.030104 3.972913 3.993566 2.448582 3.067980 2.955876 2.338632 0.000000 5.969107 4.102194 3.385700 3.266814 2.208603 2.232530 1.104343 4.637174 5.411988 5.318013 6.502280 5.478818 7.458438 6.583936 7.497798 3.502439 4.257949 2.798103 2.393154 2.397565 2.961376 1.772389 0.000000 2.561169 2.781719 2.166386 2.771442 3.535927 4.238608 4.596074 1.104970 2.165746 2.918775 2.685096 3.426215 4.080006 4.603261 4.868989 2.885499 2.742355 4.025271 3.705274 4.958231 4.705007 5.191283 5.418813 0.000000 4.118563 3.444026 2.160173 2.766984 2.808520 4.021213 4.042866 1.106927 2.169241 4.167875 3.405001 2.726535 4.591836 4.113362 4.880277 2.400182 3.322561 3.388600 2.453831 4.544641 4.837863 4.872914 4.568222 1.784510 0.000000 3.227114 1.023169 2.161798 3.261047 2.505893 3.428351 2.989540 3.215883 3.381513 2.054332 3.614433 4.127912 4.486992 4.912018 5.069285 4.183683 3.594507 2.317413 3.552465 4.525154 3.388986 2.712102 4.020897 3.661277 4.098851 0.000000 2.088715 2.070763 3.485269 4.132050 4.498136 4.597886 4.817484 4.136855 4.375469 1.116253 3.971578 5.532464 4.865836 6.209185 5.925173 5.128385 3.810572 4.518010 5.461836 5.645029 4.175122 4.540161 5.918110 3.949557 5.184721 2.263556 0.000000 2.981489 3.176243 3.551113 4.699639 4.679677 5.872513 5.864949 2.748250 2.176019 2.923821 1.096674 3.431100 2.178968 3.917604 3.444167 5.142182 4.607129 4.595281 5.125432 6.820414 6.072702 6.073917 6.806736 2.461296 3.715452 3.633834 3.368356 0.000000 5.829872 4.394939 3.482909 4.666900 3.147905 5.417211 4.654367 2.770601 2.179721 5.422951 3.433779 1.097544 3.915944 2.175120 3.441170 4.507388 5.447352 2.933901 2.656172 6.025569 6.239319 5.249905 4.950273 3.762731 2.536438 4.503063 6.144887 4.339970 0.000000 5.340643 5.055000 5.529478 6.918071 6.202675 7.908272 7.515667 4.729742 3.454423 4.995569 2.176965 3.914577 1.096127 3.437732 2.179590 7.338441 6.995144 5.703708 6.589523 8.902080 8.121785 7.557793 8.362257 4.773890 5.535180 5.066512 5.028860 2.505524 5.011958 0.000000 7.323933 5.899067 5.484989 6.893984 5.144687 7.574909 6.613353 4.740641 3.455958 6.771009 3.917191 2.177659 3.437917 1.096159 2.180050 6.905051 7.573662 4.474637 4.916453 8.306468 8.246832 6.913397 6.933429 5.556278 4.819273 5.724819 7.194204 5.013625 2.500565 4.346313 0.000000 7.144004 6.164827 6.279125 7.793262 6.391514 8.610216 7.827114 5.472341 3.951549 6.611674 3.445828 3.444296 2.182917 2.182564 1.095886 8.040001 8.195767 5.661126 6.517248 9.521438 9.037628 7.915912 8.420707 5.944034 5.956306 5.960335 6.751711 4.350557 4.346627 2.514828 2.514675 0.000000 1.0316182 0.4106079 0.3335818 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7283 LenP2D= 24630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.370802793395 -634.369641032448 0.001161760946 -634.582629509756 -0.212988477307 -634.492837162230 0.089792347526 -634.686477993808 -0.193640831578 -634.701265787052 -0.014787793245 -634.701928420366 -0.000662633314 -634.702097659180 -0.000169238814 -634.702113555982 -0.000015896802 -634.701893196043 0.000220359939 -634.701893639990 -0.000000443947 -634.701893668358 -0.000000028368 -634.701893772925 -0.000000104567 -634.701893777198 -0.000000004273 -634.701893777577 -0.000000000379 -634.701893777640 -0.000000000063 -634.701893777636 0.000000000004 -634.701893778 17 6.324935465321e+02 -3.501930348246e+03 1.222336631978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 4160749568 MDV= 4015778101 LenX= 4015778101 LenY= 4015743804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.32361467e-02 1.23835563e+00 -8.91732644e-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 8 7 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 -0.010824535 -0.023588197 0.050544993 -0.006483258 -0.006694239 -0.007849687 0.000587645 0.006221011 0.020439871 -0.012927632 0.000158504 0.007452147 0.000396304 0.005685726 -0.008880688 -0.014271164 -0.003075176 -0.001383193 -0.004228995 0.009179986 -0.010754114 0.013242864 -0.002377612 0.016014393 -0.023752364 -0.002019533 0.016882704 0.009732291 0.018141669 -0.050568432 0.008999934 -0.012828228 -0.005481189 0.008656740 0.012381710 -0.001452568 0.005499031 -0.009500685 -0.005192458 0.005717294 0.011802544 -0.000912443 0.012593673 0.001121456 -0.006646618 0.004867785 0.001625757 0.005779065 0.004329601 -0.006775621 0.001266220 0.008013989 0.000638440 -0.001229902 0.004534190 -0.001299932 0.005376212 -0.005915840 0.001433737 0.002469404 -0.004247574 -0.003651946 -0.002495357 -0.000808920 0.001323094 -0.006649903 -0.001345404 0.006191531 -0.001513272 -0.005121074 -0.006210474 -0.002219497 -0.004402516 0.006344434 0.000978428 0.001853068 -0.000038028 -0.004708777 0.001813866 -0.004481420 -0.010294905 -0.005540356 -0.004670502 0.002571556 -0.004455751 0.004067586 0.003752294 0.003358596 -0.005527496 -0.002463124 0.003725535 0.005923220 -0.000155381 0.006402977 0.000498682 -0.002675780 0.050568432 0.010634006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.718016692349 -634.718070905501 -0.000054213152 -634.718070404901 0.000000500600 -634.717960929408 0.000109475494 -634.717959604245 0.000001325163 -634.717961639001 -0.000002034757 -634.717961680132 -0.000000041130 -634.717961737371 -0.000000057239 -634.717961738053 -0.000000000682 -634.717961738213 -0.000000000161 -634.717961738218 -0.000000000005 -634.717961738 11 6.313971558343e+02 -3.457142395744e+03 1.200636243907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 4160749568 MDV= 4015778101 LenX= 4015778101 LenY= 4015743804 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= 17020 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 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 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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 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 1 O 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 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 1.13253 0.85921 0.97148 0.87171 1.02482 1.23384 1.11498 0.39180 0.39542 0.28663 1.15922 0.83108 0.82816 0.72090 1.15118 0.97189 0.97489 0.48575 0.05777 0.17253 1.17450 0.81394 0.73836 0.48175 0.89276 0.82201 0.80138 -0.04407 -0.04604 -0.07379 1.17430 0.81415 0.72301 0.65335 0.83192 0.93690 0.88967 0.08013 0.24641 0.14447 1.17430 0.81413 0.72291 0.66588 0.88412 0.86652 0.90824 0.13814 0.15127 0.24835 1.17432 0.81426 0.72360 0.61986 0.89146 0.87847 0.87849 0.14760 0.14140 0.14844 1.17432 0.81424 0.72342 0.62031 0.83842 0.90511 0.90247 0.07682 0.19123 0.19663 1.17424 0.81408 0.71811 0.72989 0.85302 0.95147 0.87921 0.06568 0.30773 0.16606 1.17442 0.81394 0.75521 0.39829 0.88019 0.91215 0.78152 -0.08521 -0.25834 0.12728 1.17455 0.81428 0.79557 0.37415 0.72961 0.85935 0.92079 0.17624 0.12418 0.11636 1.17440 0.81402 0.75308 0.56082 0.89344 0.93100 0.78486 0.09008 0.19295 0.21084 1.17439 0.81404 0.75161 0.55242 0.89574 0.92068 0.79574 0.08783 0.16729 0.23833 1.17442 0.81413 0.75496 0.52329 0.89211 0.92623 0.78485 0.06137 0.08016 0.22529 1.17442 0.81414 0.75458 0.52344 0.89208 0.92782 0.78405 0.06332 0.10626 0.20390 1.17442 0.81418 0.75432 0.53706 0.90633 0.90654 0.79025 0.16133 -0.02397 0.22475 0.51463 0.28295 0.51063 0.21547 0.51453 0.24159 0.51471 0.27214 0.51543 0.27671 0.51597 0.25411 0.51659 0.26359 0.51554 0.26846 0.50840 0.22852 0.51266 0.28229 0.49626 0.19893 0.51217 0.32067 0.51500 0.23250 0.51693 0.26024 0.51629 0.25790 0.51650 0.25993 0.51610 0.25641 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 O N 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 -0.282434 -0.353382 0.439198 -0.494305 -0.573866 -0.417899 -0.442969 -0.659503 0.500565 -0.085062 -0.405491 -0.398062 -0.236800 -0.244007 -0.245217 0.202416 0.273892 0.243876 0.213153 0.207854 0.229925 0.219826 0.215994 0.263073 0.205049 0.304817 0.167159 0.252500 0.222824 0.225818 0.223568 0.227490 0.00000 2.01527551e-02 1.33960133e+00 -8.89422943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0512 3.4049 -2.2607 4.0874 -88.0813 -95.2152 -86.9271 -5.9255 -0.8433 6.2360 1.9933 -5.1407 3.1474 -5.9255 -0.8433 6.2360 34.4764 28.6698 -4.3993 30.7070 8.6346 -15.9244 -8.2680 -7.9602 -8.2358 -5.0027 -3054.1846 -1191.6695 -382.0783 31.7986 -98.5223 -23.3339 35.1446 -0.4039 1.8531 -695.9039 -615.2601 -242.2958 15.9816 4.6838 12.7392 0 -634.7179617 9.586E-9 3.989E-5 1.4819424,-3.8219789,2.3400365,-4.4054722,-0.626995,4.636288 C01 [X(C13H17N1O1)] 0.0201528 1.3396013 -0.8894229 @ 0.000007342 0.000069743 -0.000074634 -0.000072995 0.000022644 -0.000032374 -0.000007344 0.000047264 0.000056275 0.000104160 0.000008726 -0.000018382 0.000021167 -0.000048764 0.000085011 -0.000017103 -0.000009322 -0.000048794 -0.000027093 0.000041222 -0.000010793 -0.000132622 0.000013141 -0.000087755 0.000093972 0.000007396 -0.000045412 -0.000006703 -0.000100019 0.000144964 -0.000059179 -0.000000303 0.000062378 -0.000061921 -0.000007721 0.000027614 0.000019494 -0.000029196 -0.000021705 0.000018104 0.000006658 -0.000008751 -0.000000865 -0.000001846 -0.000003990 0.000009290 0.000000232 0.000043086 0.000006399 -0.000009643 -0.000006419 0.000004258 0.000009952 -0.000028314 0.000007020 -0.000013933 0.000017116 -0.000008326 0.000019329 0.000027897 -0.000024389 0.000005904 -0.000014806 0.000015416 -0.000022190 -0.000014314 -0.000006948 0.000026499 -0.000014434 0.000018273 -0.000040397 0.000013738 0.000017349 0.000013484 0.000046600 0.000052050 0.000001183 -0.000008080 -0.000000832 0.000007676 -0.000067049 -0.000010280 -0.000020649 -0.000018391 0.000011278 0.000014254 -0.000001110 0.000002634 -0.000014696 -0.000002964 0.000009578 0.000007437 0.000001506 0.000018817 -0.000004063 0.000002285 186.14519999999993 AuxInfo=1/0/N:15,13,14,6,7,11,12,4,5,8,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s8;s1s2;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000030380 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,13,14,6,7,11,12,4,5,8,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s8;s1s2;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17876.inp" -scrdir="/scratch/" chk=000030380-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 000030380 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000055 0.049649 0.012651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.750941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.3910362058 184 428 184 55 55 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 32 32 32 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 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,6,7,11,12,4,5,8,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s8;s1s2;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351310 0.000000 2.988189 1.493470 0.000000 3.188935 2.499156 1.558995 0.000000 4.461244 2.456121 1.553953 2.414897 0.000000 4.224679 3.046084 2.474062 1.554462 2.490199 0.000000 4.918288 3.025637 2.475074 2.492868 1.556969 1.568388 0.000000 3.215567 2.519653 1.565375 2.590112 2.622947 3.872411 3.889831 0.000000 3.964095 3.036472 2.599745 3.969077 3.218100 5.049184 4.692313 1.520915 0.000000 1.266548 1.375621 2.551635 3.140619 3.787755 3.859601 4.222005 3.158128 3.665608 0.000000 3.786561 3.332409 3.475635 4.827166 4.303007 5.923588 5.658077 2.553729 1.420183 3.511067 0.000000 5.330970 4.035251 3.435128 4.807452 3.431777 5.673614 4.985788 2.564228 1.420236 4.902721 2.437346 0.000000 5.042915 4.456190 4.715113 6.152909 5.281131 7.137737 6.671657 3.857779 2.465567 4.648744 1.413465 2.818515 0.000000 6.288868 5.005621 4.686021 6.137901 4.598368 6.931779 6.111356 3.865435 2.466874 5.775315 2.821097 1.413121 2.442785 0.000000 6.172964 5.184579 5.218217 6.717363 5.408530 7.582941 6.872518 4.376457 2.855668 5.672440 2.451696 2.450104 1.414270 1.414435 0.000000 3.948633 3.429308 2.172536 1.107262 2.787550 2.203294 3.019482 2.675249 4.138693 4.080225 5.174133 4.827825 6.499406 6.226972 6.952131 0.000000 2.506830 2.687757 2.215193 1.101726 3.395500 2.236576 3.422531 2.984350 4.374605 2.808101 4.978769 5.432489 6.358799 6.721156 7.121342 1.784218 0.000000 4.878098 2.649123 2.230632 3.411505 1.105697 3.431856 2.241599 3.049553 3.109406 4.009665 4.059256 3.074775 4.790255 3.989656 4.764182 3.850047 4.292484 0.000000 5.145581 3.392697 2.164981 2.777609 1.105674 3.005576 2.197536 2.711813 3.334073 4.653859 4.632291 3.264578 5.581185 4.509116 5.535325 2.699299 3.832747 1.776613 0.000000 5.094835 4.126683 3.387914 2.209480 3.266097 1.104349 2.230596 4.619704 5.886998 4.880181 6.858201 6.425243 8.094981 7.731212 8.484247 2.403528 2.808156 4.262361 3.490050 0.000000 4.045943 3.075982 3.024874 2.198164 3.236624 1.104437 2.210038 4.491652 5.600295 3.623032 6.265268 6.355812 7.463418 7.540332 8.035909 3.064842 2.427452 4.002015 3.955623 1.775349 0.000000 5.091821 3.057815 3.036291 3.245526 2.209619 2.212174 1.105682 4.524081 5.127790 4.193503 5.900083 5.438163 6.802220 6.405645 7.030104 3.972913 3.993567 2.448582 3.067981 2.955876 2.338632 0.000000 5.969106 4.102193 3.385700 3.266814 2.208603 2.232530 1.104342 4.637174 5.411988 5.318013 6.502280 5.478819 7.458438 6.583936 7.497798 3.502440 4.257949 2.798103 2.393154 2.397565 2.961375 1.772388 0.000000 2.561170 2.781719 2.166386 2.771442 3.535927 4.238608 4.596074 1.104970 2.165746 2.918776 2.685096 3.426215 4.080006 4.603261 4.868989 2.885499 2.742354 4.025271 3.705273 4.958231 4.705008 5.191283 5.418813 0.000000 4.118563 3.444025 2.160172 2.766983 2.808520 4.021213 4.042866 1.106926 2.169240 4.167874 3.405001 2.726535 4.591836 4.113362 4.880277 2.400182 3.322561 3.388600 2.453831 4.544641 4.837863 4.872914 4.568222 1.784509 0.000000 3.227113 1.023170 2.161799 3.261047 2.505894 3.428351 2.989540 3.215883 3.381513 2.054333 3.614433 4.127913 4.486992 4.912018 5.069285 4.183683 3.594507 2.317414 3.552465 4.525154 3.388986 2.712103 4.020897 3.661277 4.098851 0.000000 2.088714 2.070763 3.485269 4.132050 4.498136 4.597886 4.817484 4.136856 4.375469 1.116253 3.971578 5.532464 4.865837 6.209185 5.925174 5.128384 3.810572 4.518010 5.461835 5.645028 4.175122 4.540161 5.918109 3.949558 5.184720 2.263556 0.000000 2.981490 3.176243 3.551114 4.699639 4.679678 5.872514 5.864950 2.748251 2.176019 2.923821 1.096674 3.431100 2.178967 3.917604 3.444167 5.142183 4.607129 4.595281 5.125432 6.820414 6.072703 6.073917 6.806736 2.461297 3.715452 3.633834 3.368357 0.000000 5.829872 4.394939 3.482909 4.666900 3.147905 5.417211 4.654367 2.770601 2.179721 5.422952 3.433779 1.097545 3.915944 2.175121 3.441170 4.507388 5.447352 2.933901 2.656172 6.025569 6.239319 5.249906 4.950273 3.762731 2.536438 4.503063 6.144888 4.339970 0.000000 5.340643 5.054999 5.529478 6.918071 6.202675 7.908272 7.515666 4.729741 3.454423 4.995569 2.176964 3.914577 1.096127 3.437732 2.179590 7.338440 6.995143 5.703708 6.589523 8.902080 8.121785 7.557793 8.362256 4.773890 5.535179 5.066511 5.028860 2.505523 5.011958 0.000000 7.323933 5.899066 5.484988 6.893984 5.144687 7.574908 6.613353 4.740640 3.455957 6.771009 3.917191 2.177658 3.437916 1.096158 2.180050 6.905050 7.573662 4.474636 4.916452 8.306467 8.246832 6.913397 6.933428 5.556277 4.819273 5.724819 7.194204 5.013624 2.500565 4.346313 0.000000 7.144004 6.164827 6.279124 7.793262 6.391514 8.610216 7.827114 5.472340 3.951550 6.611675 3.445828 3.444295 2.182917 2.182564 1.095887 8.040001 8.195766 5.661126 6.517248 9.521438 9.037628 7.915913 8.420707 5.944033 5.956306 5.960335 6.751712 4.350556 4.346628 2.514828 2.514675 0.000000 C13H17NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,6,7,11,12,4,5,8,10,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s8;s1s2;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0316181 0.4106079 0.3335818 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= 7750 NPrTT= 39147 LenC2= 7283 LenP2D= 24630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.408752916268 -634.348786697031 0.059966219238 -634.576702394194 -0.227915697163 -634.526994252434 0.049708141760 -634.683091163567 -0.156096911133 -634.717436677601 -0.034345514034 -634.717751156543 -0.000314478942 -634.718054244266 -0.000303087723 -634.718085349011 -0.000031104745 -634.718087927591 -0.000002578580 -634.717930087898 0.000157839693 -634.717930672029 -0.000000584132 -634.717930494548 0.000000177481 -634.717930787186 -0.000000292638 -634.717930816112 -0.000000028926 -634.717930817425 -0.000000001313 -634.717930817645 -0.000000000220 -634.717930817647 -0.000000000003 -634.717930817658 -0.000000000011 -634.717930818 19 6.313973301033e+02 -3.457142534339e+03 1.200636237213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023811. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 2.50D+02 6.70D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 6.65D+01 1.48D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 2.43D-01 4.17D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 1.01D-04 8.31D-04. 50 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 1.04D-08 8.94D-06. 3 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 8.08D-13 5.86D-08. 2 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 4.04D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 439 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.927 0.391 148.296 17.001 -1.559 106.374 252.646 7.694 295.258 47.787 4.422 196.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1960.900S Mon May 1 19:20:57 2017 -18.73349 -14.02804 -9.99233 -9.95361 -9.91197 -9.90503 -9.90397 -9.90364 -9.90254 -9.90219 -9.89942 -9.89836 -9.89655 -9.89238 -9.88930 -0.94078 -0.85081 -0.77478 -0.75501 -0.70257 -0.67092 -0.65688 -0.64676 -0.59948 -0.56532 -0.54280 -0.53018 -0.51555 -0.49975 -0.47062 -0.45562 -0.43222 -0.42422 -0.40909 -0.40525 -0.38803 -0.37678 -0.37025 -0.36315 -0.35458 -0.34576 -0.33159 -0.32718 -0.31323 -0.31229 -0.30165 -0.29840 -0.29752 -0.29079 -0.28054 -0.27639 -0.22577 -0.22060 -0.21292 -0.19925 -0.03640 -0.03536 -0.02701 0.04624 0.07725 0.08856 0.09237 0.09540 0.09817 0.10336 0.12308 0.12809 0.13291 0.13685 0.13825 0.13890 0.14579 0.14820 0.16207 0.17170 0.17660 0.18655 0.19213 0.19625 0.21306 0.21494 0.22533 0.23308 0.24116 0.24758 0.26060 0.26519 0.26964 0.27517 0.28203 0.28896 0.29652 0.30590 0.31547 0.31881 0.32031 0.33374 0.33630 0.34726 0.35266 0.36046 0.36250 0.36803 0.37520 0.38422 0.38598 0.39671 0.40276 0.41256 0.42643 0.43232 0.43783 0.44662 0.45620 0.46521 0.48214 0.49660 0.51361 0.51939 0.54672 0.55061 0.57856 0.58844 0.60452 0.61945 0.62762 0.63323 0.65013 0.66253 0.67777 0.69726 0.72119 0.75158 0.77887 0.79615 0.79972 0.80757 0.83464 0.87187 0.90785 0.92295 0.93455 0.94395 0.97775 0.98494 1.00171 1.01239 1.03411 1.04145 1.04990 1.05836 1.08354 1.10514 1.12309 1.13757 1.16709 1.17373 1.18102 1.19486 1.21459 1.25794 1.28594 1.31815 1.33752 1.41172 1.48016 1.50839 1.51382 1.70198 22.32832 22.41811 22.48761 22.55766 22.55815 22.61519 22.61807 22.64866 22.66793 22.68202 22.69650 22.70133 22.78654 31.48747 41.54052 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 O N 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 -0.282421 -0.353386 0.439194 -0.494224 -0.573733 -0.417890 -0.443061 -0.659495 0.500681 -0.085117 -0.405560 -0.398069 -0.236805 -0.244026 -0.245205 0.202388 0.273875 0.243848 0.213111 0.207853 0.229925 0.219840 0.216003 0.263049 0.205040 0.304821 0.167162 0.252510 0.222818 0.225815 0.223577 0.227483 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 O N C C C C C C C C C C C C C -0.282421 -0.048565 0.439194 -0.017961 -0.116774 0.019887 -0.007217 -0.191406 0.500681 0.082045 -0.153050 -0.175252 -0.010990 -0.020449 -0.017722 0.00000 1.80815075e-02 -1.31846297e+00 -9.20490683e-01 1.64927129e+02 3.91047851e-01 1.48295835e+02 1.70010254e+01 -1.55865099e+00 1.06374239e+02 -12.0283 -8.8760 -0.0006 -0.0005 0.0006 5.4445 29.9787 58.3407 63.0409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8865 58.1266 63.0244 70.6772 82.1237 145.0540 171.6879 203.5898 222.0396 259.5833 327.1676 360.6917 396.7815 408.5332 425.0268 475.3787 562.6040 569.2812 617.5041 628.8128 649.5641 682.3085 711.0901 761.8268 786.8956 799.5633 817.5565 825.5850 860.9450 876.2851 891.8628 918.7994 931.8523 961.5206 965.0349 981.2857 990.1330 996.8063 1004.9192 1026.9233 1034.2703 1045.6074 1075.7905 1092.6330 1119.0674 1167.0029 1171.7890 1181.4396 1189.7329 1195.6398 1214.6383 1219.8232 1227.2491 1260.3345 1280.3624 1298.3312 1307.4672 1316.5061 1328.6655 1334.6800 1370.1879 1382.0627 1439.4627 1451.9102 1467.8619 1473.1619 1476.8218 1478.8123 1483.9555 1493.1482 1590.8046 1613.4758 1632.2314 2910.2576 2993.8674 2995.1575 2999.9555 3002.9392 3017.7870 3045.3842 3060.0145 3063.6934 3077.0485 3093.7821 3112.6768 3120.9444 3133.1249 3143.2196 3161.0301 3522.0743 4.5700 1.8783 4.7675 3.9521 3.7682 2.7665 4.0348 4.0154 2.6080 4.5013 3.0649 2.6045 2.0548 2.8216 2.8810 3.5897 1.1575 5.1293 6.1304 3.2105 3.0427 2.2865 1.7241 2.0049 1.6293 2.2237 2.3616 3.5224 1.2536 2.9009 2.1137 1.7535 1.5597 1.6229 2.1221 1.3709 6.0009 1.3481 1.5851 2.2794 1.6654 3.0282 1.7360 1.9988 2.1494 1.3399 1.0857 1.3973 1.1284 1.4663 1.7682 1.9272 1.6760 1.5150 1.3169 1.3413 1.3682 1.5888 1.3810 1.3514 1.2373 6.9212 2.1309 1.3952 1.1039 1.1228 1.2418 1.1320 2.1500 1.1052 5.9318 6.0811 5.3012 1.0854 1.0601 1.0623 1.0644 1.0614 1.0654 1.1006 1.1026 1.1023 1.1020 1.1003 1.0866 1.0862 1.0916 1.0961 1.1015 1.0779 0.0024 0.0037 0.0112 0.0116 0.0150 0.0343 0.0701 0.0981 0.0758 0.1787 0.1933 0.1996 0.1906 0.2775 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