Gaussian 09 GINC-KIMIK2021 CBGUSER 000110801 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,11,12,10,16,15,14,9,7,8,5,6,13,4,3,2,1/E:(2,3)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22205.inp" -scrdir="/scratch/" chk=000110801.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110801 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 6 13 13 4 6 7 10 5 11 12 8 9 18 8 19 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 35 36 16 37 38 17 39 40 41 42 43 1.4169 1.3723 1.2234 1.559 1.5588 1.5551 1.5172 1.5521 1.5423 1.5417 1.5478 1.5452 1.0926 1.54 1.0971 1.5381 1.0946 1.0958 1.0954 1.0951 1.095 1.095 1.0947 1.0947 1.0953 1.0959 1.0964 1.0916 1.096 1.0919 1.0962 1.5117 1.5277 1.0958 1.0957 1.528 1.0972 1.0973 1.5203 1.0962 1.0962 1.0946 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 1 1 2 13 13 13 15 15 35 14 14 14 16 16 37 15 15 15 17 17 39 16 16 16 41 41 42 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 6 7 10 7 10 10 5 11 12 11 12 12 8 9 18 9 18 18 3 8 19 8 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 14 14 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 41 42 43 42 43 43 116.0562 102.341 102.747 117.1393 107.7937 113.1456 112.5617 91.3999 115.465 115.6797 114.0773 114.1179 106.0391 103.786 103.5049 115.6635 106.3275 113.2205 113.2643 112.5302 111.7907 108.0726 102.7846 110.5648 111.0881 102.7779 113.2909 111.9722 111.6128 110.6036 106.667 102.7248 110.3311 111.4043 110.5821 114.1826 107.5951 102.8827 111.4876 112.5616 110.8296 111.7486 107.3789 111.3506 111.3298 110.8854 107.7745 107.6464 107.6797 110.6158 110.2296 114.84 107.6243 106.7253 106.4677 110.6397 114.5613 110.3213 106.6418 107.6689 106.6874 125.3607 109.4055 125.2338 112.0103 107.9739 108.2221 109.805 109.7093 109.0533 111.3432 109.7217 109.6004 109.8015 109.5991 106.6616 111.4939 109.8379 109.8907 109.2415 109.0518 107.2229 110.9901 111.0066 110.2615 108.3153 108.0887 108.0727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 13 13 13 6 6 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 2 2 2 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 8 19 2 14 5 11 12 5 11 12 5 11 12 1 8 19 1 8 19 1 8 19 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 8 9 18 8 9 18 8 9 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 41 42 43 41 42 43 41 42 43 -176.8704 -61.7926 60.7589 -0.0055 179.9178 -56.1241 61.4983 -173.8527 55.6049 173.2273 -62.1237 179.5226 -62.855 61.794 158.299 37.8856 -80.7471 50.3946 -70.0188 171.3485 -74.7347 164.8518 46.2192 -36.6579 -157.2434 82.0666 70.9645 -49.621 -170.311 -163.5587 75.8559 -44.8342 -59.6997 60.599 -179.5363 -178.4058 -58.1071 61.7577 59.0812 179.3799 -60.7553 55.3707 -55.5224 -179.9982 -63.445 -174.3381 61.1861 174.4401 63.5469 -60.9289 70.1269 -170.9662 -50.7345 174.1574 -66.9357 53.296 -59.3909 59.516 179.7477 -71.5144 49.0575 169.45 -175.6944 -55.1225 65.2701 57.8786 178.4505 -61.157 -34.6967 83.209 -157.3522 74.1137 -167.9806 -48.5418 -160.8896 -42.984 76.4549 35.7643 -83.0553 156.2037 -73.2453 167.9352 47.1942 161.7849 42.9653 -77.7757 -122.9994 119.2724 -2.2338 -2.078 -119.8062 118.6877 116.1872 -1.5409 -123.0471 0.6941 119.9723 -120.3024 122.4265 -118.2954 1.4299 -118.9845 0.2936 120.0189 179.0603 -59.9191 57.9931 -1.0164 120.0042 -122.0836 178.3949 -59.8395 56.9665 58.4384 -179.7959 -62.9899 -61.401 60.3647 177.1707 -178.4276 60.3345 -57.3932 59.853 -61.3849 -179.1125 -56.9985 -178.2364 64.0359 -60.1707 60.3513 -179.9144 61.4138 -178.0642 -58.3299 178.3066 -61.1715 58.5629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59088 LenC2= 10633 LenP2D= 34160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.11D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00231 0.00242 0.00384 0.00400 0.00459 0.00496 0.00556 0.00690 0.00934 0.02043 0.02117 0.02242 0.02780 0.02983 0.03544 0.03583 0.03600 0.03769 0.03809 0.04277 0.04349 0.04511 0.04822 0.04843 0.04901 0.05018 0.05100 0.05115 0.05165 0.05237 0.05305 0.05502 0.05547 0.05548 0.05566 0.05623 0.05641 0.05675 0.05854 0.06078 0.06191 0.06655 0.06755 0.06892 0.07010 0.07548 0.08082 0.08343 0.08358 0.09100 0.09407 0.09501 0.10490 0.11258 0.11962 0.12197 0.12213 0.13239 0.13790 0.15805 0.15971 0.15998 0.16000 0.16000 0.16001 0.16005 0.16007 0.16024 0.16073 0.16184 0.16302 0.17766 0.19970 0.21836 0.21900 0.22175 0.22696 0.23624 0.25252 0.25590 0.26080 0.26254 0.27347 0.27996 0.28077 0.28558 0.28884 0.29095 0.29733 0.29881 0.30454 0.30880 0.31581 0.33974 0.33990 0.34021 0.34055 0.34091 0.34106 0.34109 0.34122 0.34131 0.34155 0.34174 0.34186 0.34212 0.34231 0.34252 0.34269 0.34276 0.34281 0.34292 0.34321 0.34340 0.34524 0.34582 0.34588 0.34793 0.36182 0.41534 0.53171 0.91574 RFO step: Lambda=-7.05545963D-08. 1 2 3 0.00178292 0.00000233 0.00000000 0.00000138 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.82648 2.64382 2.36808 3.00804 2.94293 2.96028 2.89265 2.97604 2.92934 2.92399 2.94467 2.94272 2.08546 2.95382 2.08573 2.96880 2.08266 2.08803 2.08382 2.08689 2.08747 2.08767 2.08960 2.09128 2.08962 2.09132 2.09100 2.08404 2.09100 2.08344 2.09151 2.87504 2.91225 2.09486 2.09287 2.91890 2.09220 2.09157 2.91798 2.09660 2.09683 2.09053 2.09045 2.08900 2.03254 1.74403 1.77799 2.05656 1.86924 1.99022 1.99566 1.62647 2.00287 1.98433 1.99104 1.99051 1.86640 1.79040 1.79318 2.01052 1.86616 1.98776 1.99340 1.91427 1.96728 1.85356 1.82643 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2.08960 2.09130 2.09097 2.08399 2.09100 2.08341 2.09149 2.87488 2.91214 2.09486 2.09291 2.91889 2.09220 2.09155 2.91792 2.09658 2.09680 2.09052 2.09042 2.08897 2.03281 1.74430 1.77792 2.05654 1.86909 1.99013 1.99573 1.62645 2.00296 1.98426 1.99109 1.99051 1.86636 1.79047 1.79303 2.01044 1.86622 1.98785 1.99341 1.91426 1.96719 1.85375 1.82632 1.95270 1.95166 1.81861 1.93172 1.92396 1.96470 1.95072 1.87480 1.79221 1.97076 1.94996 1.93995 1.93580 1.87591 1.79419 1.94750 1.94207 1.94999 1.95960 1.87189 1.93998 1.94976 1.93065 1.88515 1.87812 1.87734 1.92860 1.91881 1.99081 1.87111 1.87777 1.87203 1.92912 1.98257 1.91881 1.87795 1.87302 1.87836 2.15144 1.92699 2.20475 1.97454 1.88190 1.88945 1.93169 1.93920 1.84117 1.96110 1.90980 1.90772 1.91633 1.91719 1.84827 1.96307 1.91184 1.90942 1.91104 1.91022 1.85512 1.93676 1.93575 1.94631 1.87754 1.88217 1.88261 2.76193 -1.49410 0.64875 0.00258 3.13804 -0.98170 1.08490 -3.04194 0.93784 3.00443 -1.12240 3.13635 -1.08024 1.07611 2.78050 0.66609 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-1.01363 3.11213 -1.08519 1.01340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.008640 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542092e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 6 13 13 4 6 7 10 5 11 12 8 9 18 8 19 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 35 36 16 37 38 17 39 40 41 42 43 1.4957 1.399 1.2531 1.5918 1.5573 1.5665 1.5307 1.5749 1.5501 1.5473 1.5583 1.5572 1.1036 1.5631 1.1037 1.571 1.1021 1.1049 1.1027 1.1043 1.1046 1.1047 1.1058 1.1067 1.1058 1.1067 1.1065 1.1028 1.1065 1.1025 1.1068 1.5214 1.5411 1.1086 1.1075 1.5446 1.1071 1.1068 1.5441 1.1095 1.1096 1.1063 1.1062 1.1055 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 1 1 2 13 13 13 15 15 35 14 14 14 16 16 37 15 15 15 17 17 39 16 16 16 41 41 42 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 6 7 10 7 10 10 5 11 12 11 12 12 8 9 18 9 18 18 3 8 19 8 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 14 14 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 41 42 43 42 43 43 116.456 99.9258 101.8715 117.8322 107.0993 114.0312 114.3428 93.19 114.7561 113.6938 114.0781 114.048 106.937 102.5825 102.7416 115.1941 106.9232 113.8905 114.2137 109.6794 112.717 106.2011 104.6465 111.8845 111.819 104.2022 110.6738 110.2398 112.5665 111.7679 107.4176 102.6802 112.9166 111.721 111.1534 110.9152 107.4859 102.7957 111.5801 111.2761 111.7248 112.2801 107.2532 111.1507 111.7172 110.6135 108.0114 107.6119 107.5624 110.5024 109.9416 114.0637 107.205 107.5904 107.2567 110.5343 113.5927 109.9377 107.5964 107.3156 107.6228 123.266 110.4109 126.3221 113.1226 107.8269 108.2611 110.6762 111.1079 105.4996 112.3635 109.4243 109.3008 109.7991 109.8462 105.8994 112.4728 109.5422 109.403 109.493 109.4476 106.2919 110.9701 110.9073 111.5152 107.5768 107.8406 107.8655 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 13 13 13 6 6 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 2 2 2 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 15 39 39 39 40 40 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 6 6 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 8 19 2 14 5 11 12 5 11 12 5 11 12 1 8 19 1 8 19 1 8 19 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 8 9 18 8 9 18 8 9 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 41 42 43 41 42 43 41 42 158.3169 -85.5247 37.2431 0.1574 179.8027 -56.2651 62.1378 -174.31 53.7219 172.1247 -64.323 179.6866 -61.9106 61.6417 159.3479 38.1912 -83.072 53.5447 -67.6119 171.1248 -73.9978 164.8455 43.5823 -33.5385 -154.7768 86.5297 70.8771 -50.3613 -169.0548 -161.7631 76.9985 -41.695 -60.638 60.0902 179.8808 -177.3064 -56.5782 63.2124 58.9781 179.7062 -60.5032 55.3165 -55.5538 179.6206 -63.6489 -174.5193 60.6551 173.0652 62.1949 -62.6307 64.4959 -177.3655 -56.8593 170.3497 -71.5117 48.9945 -62.5898 55.5488 176.055 -72.3997 48.6548 169.3084 -177.6106 -56.5561 64.0976 55.3112 176.3657 -62.9806 -33.4398 86.3422 -152.3546 74.2657 -165.9523 -44.6491 -158.6025 -38.8205 82.4827 36.8409 -83.028 157.2164 -70.7523 169.3788 49.6233 162.3071 42.4382 -77.3173 -122.4514 116.5496 -2.9739 -3.3239 -124.3229 116.1536 117.9826 -3.0164 -122.5399 -1.6148 118.1539 -121.2964 118.3552 -121.8761 -1.3264 -120.6481 -0.8794 119.6703 177.1962 -60.0787 53.6063 -3.1718 119.5533 -126.7617 177.7252 -60.0354 55.5133 56.5974 178.8368 -65.6146 -60.2654 61.9739 177.5226 -179.7024 58.2912 -57.8523 58.2708 -63.7356 -179.8791 -57.8 -179.8065 64.0501 -59.8806 59.6316 179.87 62.1537 -178.334 -58.0957 178.2946 -62.1931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,11,12,10,16,15,14,9,7,8,5,6,13,4,3,2,1/E:(2,3)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307165 0.000000 2.475912 4.261139 0.000000 3.696631 4.951831 1.558979 0.000000 3.459444 4.404228 2.226594 1.552119 0.000000 1.416945 2.716676 1.558778 2.428780 2.411952 0.000000 2.841661 4.845578 1.555053 2.432782 2.410987 2.515844 0.000000 2.449381 2.876381 2.421542 2.439220 1.547823 1.540019 2.927063 0.000000 3.470912 4.921114 2.416981 2.432428 1.545156 2.936827 1.538058 2.475473 0.000000 3.158689 5.052301 1.517195 2.624911 3.695909 2.567267 2.555486 3.804754 3.792287 0.000000 4.368519 5.092169 2.622348 1.542300 2.596340 2.960318 3.874825 2.975444 3.861767 3.246353 0.000000 5.012317 6.465418 2.624974 1.541743 2.596470 3.874470 2.977623 3.867529 2.969910 3.240623 2.463660 0.000000 1.372317 1.223357 3.739856 4.753752 4.288724 2.366270 4.113075 2.934898 4.456827 4.425384 5.190807 6.176591 0.000000 2.355228 2.432231 4.816173 6.017154 5.526501 3.676723 4.877697 4.298954 5.362525 5.310197 6.600731 7.335049 1.511718 0.000000 3.714868 2.821122 6.185302 7.258555 6.653234 4.883435 6.314606 5.281560 6.623580 6.714611 7.679988 8.653210 2.519971 1.527713 0.000000 4.878660 4.335951 7.334783 8.522400 7.916033 6.175974 7.275966 6.639074 7.674593 7.752791 9.059411 9.839506 3.873280 2.523481 1.528019 0.000000 6.193305 5.213633 8.667829 9.764207 9.084638 7.400802 8.671181 7.726683 8.949603 9.129825 10.187985 11.138722 5.038876 3.876230 2.519613 1.520288 0.000000 4.442851 5.043499 3.275031 2.252014 1.092551 3.389280 3.390436 2.218763 2.216920 4.692423 2.943172 2.941715 5.110687 6.373822 7.378836 8.670654 9.751658 0.000000 2.043489 2.685025 2.198825 2.838617 3.141680 1.097096 3.479655 2.188855 3.940081 2.733598 2.790893 4.301645 2.630867 4.005585 5.046316 6.408240 7.540822 3.991527 0.000000 2.450290 4.585605 2.227629 3.402908 3.189477 2.711555 1.094577 3.285256 2.191783 2.981627 4.740835 4.066460 3.653345 4.119301 5.590251 6.406121 7.841757 4.177088 3.709384 0.000000 3.821148 5.911429 2.212255 2.872252 3.156385 3.488470 1.095788 3.942005 2.180034 2.732103 4.336617 2.846677 5.135200 5.796355 7.273246 8.141507 9.577872 4.009963 4.347177 1.756946 0.000000 3.179658 2.897265 3.172611 2.871127 2.184944 2.181237 3.941245 1.095446 3.437501 4.408079 2.835702 4.314115 3.363701 4.828558 5.592643 7.047261 7.991902 2.473877 2.320025 4.352793 4.906747 0.000000 2.534878 2.667372 3.195675 3.393924 2.198232 2.225458 3.268128 1.095113 2.628630 4.586093 4.058904 4.706401 2.700057 3.871629 4.734622 6.030392 7.067847 2.687781 2.973478 3.350501 4.326903 1.767639 0.000000 4.534937 6.003373 3.171328 2.876500 2.196848 3.953133 2.182312 3.446131 1.095027 4.392180 4.323493 2.841035 5.548204 6.405513 7.672559 8.671056 9.952070 2.490538 4.903815 2.915839 2.313053 4.300871 3.611790 0.000000 3.456856 4.683968 3.181918 3.392856 2.210186 3.276089 2.193812 2.636221 1.095022 4.561386 4.710584 4.056979 4.204419 4.939085 6.094811 7.067200 8.290922 2.710152 4.336121 2.347107 2.925143 3.620355 2.315124 1.764783 0.000000 4.132560 6.101368 2.170179 2.904734 4.122159 3.522599 2.812339 4.573651 4.053359 1.094720 3.626689 2.958095 5.447959 6.269425 7.715174 8.690446 10.103443 5.032300 3.760306 3.377621 2.549164 5.205110 5.359128 4.397548 4.938471 0.000000 3.570367 5.085585 2.169905 2.911030 4.129753 2.817980 3.512947 4.073241 4.567196 1.094701 2.971679 3.625366 4.652854 5.653082 6.936736 8.057982 9.355379 5.041650 2.540854 3.959893 3.766980 4.423778 4.971153 5.198878 5.344936 1.768742 0.000000 2.912079 4.961310 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13227 0.85933 0.94174 0.89994 0.99992 1.20676 1.25968 0.12970 0.36775 0.45281 1.13247 0.85920 0.97378 0.84619 1.31562 1.07219 1.01473 0.42514 0.19609 0.37068 1.17435 0.81384 0.71863 0.54997 0.84338 0.85993 0.87899 -0.05959 -0.05691 -0.03883 1.17437 0.81397 0.72069 0.48826 0.85969 0.85590 0.85912 -0.08908 -0.03612 -0.01102 1.17434 0.81399 0.72193 0.59873 0.86273 0.88251 0.87206 0.09088 0.12159 0.09064 1.17436 0.81396 0.73978 0.57507 0.76122 0.86955 0.94674 -0.01526 0.07197 0.18749 1.17425 0.81414 0.71959 0.64153 0.93750 0.89205 0.84693 0.28917 0.17073 0.09429 1.17425 0.81413 0.72298 0.62645 0.88795 0.91699 0.87585 0.12860 0.24253 0.14312 1.17427 0.81416 0.72283 0.61822 0.92282 0.85850 0.89115 0.25044 0.09095 0.15518 1.17417 0.81422 0.72352 0.71968 0.92851 0.91835 0.89456 0.24802 0.22938 0.18482 1.17420 0.81422 0.72296 0.71869 0.92731 0.89469 0.90616 0.24962 0.18701 0.20589 1.17421 0.81421 0.72343 0.71901 0.88052 0.92078 0.92569 0.17208 0.23341 0.23875 1.17457 0.81391 0.80480 0.23776 0.86370 0.87651 0.72618 0.05562 0.07794 0.15744 1.17420 0.81412 0.72583 0.63777 0.86824 0.90251 0.93583 0.08203 0.16766 0.22489 1.17425 0.81426 0.72595 0.59431 0.85406 0.89026 0.93351 0.03743 0.10460 0.21957 1.17425 0.81427 0.72571 0.58882 0.86647 0.88832 0.92214 0.04389 0.13829 0.19051 1.17422 0.81433 0.72652 0.67082 0.88976 0.90943 0.92428 0.15970 0.19869 0.23138 0.52490 0.21989 0.52287 0.20625 0.51739 0.24121 0.52063 0.24252 0.51932 0.21994 0.51720 0.25506 0.52202 0.24015 0.52051 0.26909 0.51579 0.26269 0.51644 0.26988 0.51355 0.25469 0.51480 0.26804 0.51408 0.26702 0.52008 0.23816 0.51495 0.26957 0.51895 0.23994 0.51409 0.26777 0.51218 0.25149 0.51208 0.24664 0.51640 0.27092 0.51616 0.27228 0.51952 0.28327 0.51957 0.28454 0.51527 0.27069 0.51522 0.27096 0.51615 0.26625 0.8159 1.5169 0.1679 1.7306 -99.8824 -110.4183 -103.9356 -5.3197 -0.4876 -0.0581 4.8630 -5.6728 0.8098 -5.3197 -0.4876 -0.0581 7.1843 1.4342 0.3463 13.5880 9.1576 -0.0311 -3.1751 -3.6352 3.1686 1.0686 -7040.5396 -770.0672 -685.1414 -39.4144 47.8152 -9.7017 -4.6919 23.5211 2.4483 -1297.8150 -1262.4112 -238.9360 -6.2477 13.3173 2.9267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,11,12,10,16,15,14,9,7,8,5,6,13,4,3,2,1/E:(2,3)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334742 0.000000 2.496247 4.244240 0.000000 3.745488 5.070858 1.591784 0.000000 3.553823 4.844312 2.300639 1.574854 0.000000 1.495707 2.768147 1.557333 2.411154 2.437362 0.000000 2.842164 5.012631 1.566510 2.452276 2.444724 2.512738 0.000000 2.546789 3.371605 2.469733 2.444895 1.558252 1.563095 2.937240 0.000000 3.557097 5.398375 2.475815 2.446808 1.557218 2.976111 1.571020 2.503149 0.000000 3.171488 4.758513 1.530726 2.674341 3.780669 2.590362 2.602668 3.867623 3.869196 0.000000 4.416863 5.076327 2.646366 1.550138 2.622032 2.934835 3.895736 2.981781 3.885320 3.279481 0.000000 5.040141 6.573186 2.628201 1.547311 2.619223 3.853153 2.984251 3.879717 2.966127 3.254613 2.488893 0.000000 1.399048 1.253133 3.757700 4.870130 4.607448 2.461503 4.235287 3.283083 4.803122 4.263954 5.235612 6.273531 0.000000 2.399302 2.478623 4.858090 6.136575 5.802407 3.792642 4.998368 4.577362 5.673995 5.211497 6.666234 7.432793 1.521405 0.000000 3.778355 2.898428 6.224358 7.420022 7.072287 5.015012 6.499572 5.702758 7.096467 6.505226 7.745879 8.793010 2.555607 1.541097 0.000000 4.962921 4.429429 7.407356 8.696645 8.301094 6.331698 7.467753 7.012310 8.113542 7.622594 9.154248 9.992489 3.927438 2.563633 1.544616 0.000000 6.305706 5.336780 8.755035 9.983643 9.585057 7.581558 8.924923 8.206578 9.518672 8.940037 10.296258 11.339172 5.122912 3.941975 2.567790 1.544129 0.000000 4.558736 5.595098 3.353775 2.275458 1.103576 3.423965 3.443429 2.244753 2.247770 4.778104 2.963377 2.975387 5.496295 6.712553 7.907758 9.153085 10.385735 0.000000 2.092017 2.420871 2.219199 2.855096 3.191204 1.103719 3.496085 2.223489 3.995511 2.765503 2.791680 4.313925 2.543347 4.000279 4.987446 6.414212 7.526415 4.043988 0.000000 2.376218 4.691112 2.210791 3.407093 3.206224 2.673118 1.102095 3.259135 2.238660 3.008566 4.734729 4.077430 3.710410 4.190523 5.725508 6.558142 8.052758 4.219648 3.677537 0.000000 3.796486 6.006165 2.207362 2.913244 3.218133 3.480309 1.104937 3.969673 2.230803 2.741449 4.376170 2.877933 5.193387 5.852196 7.373585 8.255042 9.741922 4.096936 4.357267 1.778911 0.000000 3.267138 3.345682 3.258889 2.937189 2.232105 2.214325 3.979627 1.102708 3.484958 4.508513 2.909252 4.393299 3.654071 5.056808 5.959838 7.366258 8.415213 2.525855 2.371868 4.335945 4.970953 0.000000 2.559477 3.378376 3.198789 3.397780 2.218426 2.212523 3.223265 1.104333 2.637205 4.599985 4.080184 4.717160 3.135832 4.193661 5.295881 6.492880 7.694533 2.761639 2.975976 3.252293 4.303853 1.779696 0.000000 4.623118 6.492853 3.227932 2.893381 2.215971 3.992869 2.230037 3.482836 1.104644 4.463755 4.348530 2.834593 5.897549 6.727600 8.170811 9.140150 10.566795 2.525836 4.961097 2.994234 2.389717 4.362779 3.646098 0.000000 3.573331 5.326828 3.255919 3.413233 2.212212 3.341894 2.237099 2.666461 1.104748 4.659867 4.737706 4.061674 4.668289 5.361890 6.738782 7.655001 9.047215 2.725683 4.408608 2.412923 2.982411 3.645971 2.323563 1.778934 0.000000 4.150243 5.855775 2.187995 2.960701 4.206891 3.548335 2.866395 4.638122 4.124257 1.105768 3.671738 2.974511 5.318811 6.185784 7.523493 8.567601 9.920507 5.118179 3.801296 3.427902 2.567600 5.315449 5.378578 4.461436 5.029495 0.000000 3.598057 4.660633 2.195781 2.965775 4.218773 2.845489 3.565910 4.141852 4.648983 1.106659 3.007921 3.650063 4.433227 5.515121 6.637917 7.858008 9.058975 5.127189 2.576359 3.985936 3.791272 4.533788 4.999610 5.274381 5.447542 1.790020 0.000000 2.906064 4.583618 2.181217 3.613739 4.467194 2.879486 2.869943 4.318757 4.323388 1.105782 4.273764 4.249250 3.900658 4.579055 5.870157 6.856369 8.195058 5.533766 3.082959 2.864540 3.018942 5.030374 4.856567 4.998263 4.932082 1.784769 1.784923 0.000000 4.831157 5.482580 2.942127 2.197583 3.569069 3.449723 4.324662 3.886707 4.633292 3.023088 1.106681 2.749142 5.631507 7.019309 8.075617 9.469738 10.596766 4.004272 3.120640 5.143994 4.627700 3.860770 4.981440 5.048242 5.555969 3.283938 2.489727 4.051632 0.000000 5.380780 5.947377 3.592306 2.190273 2.967464 3.887019 4.635453 3.572642 4.319771 4.296855 1.106509 2.680898 6.178981 7.627067 8.682417 10.105999 11.224809 2.896168 3.793363 5.554130 5.049295 3.339338 4.618302 4.588985 5.163913 4.539790 4.047989 5.326014 1.781440 0.000000 4.062199 4.252018 2.936250 2.239037 2.857145 2.619388 4.263844 2.627701 4.234581 3.623169 1.102826 3.490608 4.622355 6.119115 7.049773 8.517791 9.563051 3.214457 2.198911 4.918021 4.945089 2.246980 3.702227 4.894882 4.898479 4.273791 3.225536 4.452692 1.782877 1.778930 0.000000 5.476114 6.942902 2.985975 2.195368 3.572372 4.307549 3.594412 4.635024 3.928993 3.072770 2.687304 1.106510 6.672923 7.828541 9.158966 10.364333 11.691652 3.991226 4.574066 4.625392 3.322059 5.080069 5.547524 3.841924 5.030772 2.560151 3.292294 4.113772 2.479659 2.948939 3.743649 0.000000 5.147162 6.967106 2.847330 2.230521 2.899332 4.199450 2.614748 4.238758 2.638200 3.480637 3.487787 1.102508 6.481660 7.475961 8.920893 10.000781 11.417493 3.317661 4.859980 3.683801 2.206900 4.949776 4.885287 2.236710 3.707516 3.048838 4.145863 4.305102 3.759639 3.733784 4.405036 1.782550 0.000000 5.862507 7.221661 3.572621 2.187937 2.903503 4.585752 3.875098 4.288172 3.457232 4.306667 2.743451 1.106779 7.034388 8.257222 9.577704 10.818644 12.134590 2.833899 4.998750 4.971532 3.822648 4.628318 5.114508 3.138841 4.478232 4.050919 4.583681 5.323733 3.139153 2.466554 3.752617 1.782786 1.783068 0.000000 2.639867 3.155947 5.041254 6.261698 5.694421 4.053600 4.858463 4.563760 5.360563 5.610032 6.979396 7.497368 2.139208 1.108550 2.193235 2.799354 4.242157 6.551848 4.509841 3.957856 5.719531 5.156987 3.952790 6.370885 4.860228 6.508982 6.077629 5.021889 7.451816 7.876192 6.501885 8.016512 7.418798 8.280552 0.000000 2.596413 3.195667 4.797447 6.240031 6.115392 4.026463 4.895189 5.069276 5.838997 4.869041 6.847976 7.404950 2.144103 1.107498 2.197914 2.834229 4.271039 7.114251 4.246355 4.024214 5.590016 5.662824 4.814524 6.834205 5.643073 5.763317 5.232661 4.054666 7.061457 7.872809 6.425547 7.689328 7.376368 8.325024 1.763974 0.000000 4.074009 2.872313 6.354174 7.548181 7.401524 5.161487 6.857847 6.019647 7.568148 6.433881 7.697234 8.929910 2.805768 2.176142 1.107145 2.184060 2.803060 8.259388 4.909698 6.171757 7.696890 6.176138 5.798315 8.651634 7.350579 7.471695 6.400070 5.795286 7.901926 8.663732 6.960703 9.179425 9.153112 9.734375 3.102340 2.543886 0.000000 4.076763 2.774594 6.511455 7.530246 7.022610 5.146663 6.812974 5.560600 7.181972 6.986467 7.770305 8.974675 2.768701 2.174300 1.106813 2.184417 2.799966 7.742450 5.096374 6.117297 7.776366 5.667753 5.070188 8.268627 6.748607 8.038611 7.076790 6.491126 8.210004 8.620747 6.982668 9.423231 9.161374 9.661212 2.560203 3.103510 1.766976 0.000000 5.086101 4.888822 7.400849 8.805568 8.554776 6.505496 7.427844 7.372518 8.258142 7.426643 9.325235 10.008434 4.227948 2.796142 2.182485 1.109472 2.181421 9.483877 6.603110 6.477404 8.100360 7.825171 6.934933 9.247830 7.878470 8.302112 7.698114 6.548554 9.540017 10.331237 8.777094 10.297599 9.961090 10.907892 3.115266 2.612324 2.542034 3.099192 0.000000 5.084012 4.829573 7.532584 8.785958 8.223268 6.489770 7.381201 6.997063 7.899105 7.908278 9.382419 10.044139 4.199895 2.790540 2.180778 1.109596 2.180928 9.030959 6.740498 6.420009 8.171119 7.425332 6.331753 8.883774 7.312271 8.813833 8.268318 7.170331 9.794524 10.291581 8.791516 10.512232 9.963919 10.837990 2.567531 3.157886 3.097899 2.542656 1.775622 0.000000 6.528825 5.369045 8.890692 10.124465 9.875096 7.723970 9.228614 8.475117 9.916274 8.929197 10.306954 11.489845 5.295384 4.267313 2.833340 2.197913 1.106262 10.701114 7.521403 8.412713 10.026775 8.616581 8.091744 10.983251 9.550748 9.921000 8.928558 8.179614 10.511589 11.258244 9.545501 11.751598 11.641974 12.303931 4.807912 4.490758 2.616179 3.158540 2.547339 3.107430 0.000000 6.525228 5.312974 8.999217 10.105261 9.585734 7.708641 9.188930 8.146810 9.615701 9.333801 10.356959 11.519056 5.270967 4.261852 2.830403 2.197084 1.106217 10.297626 7.640964 8.366449 10.082375 8.251188 7.576355 10.674861 9.084836 10.353345 9.425285 8.686178 10.742323 11.219621 9.556831 11.939073 11.642357 12.239582 4.468923 4.828679 3.160271 2.609756 3.107155 2.546018 1.785119 0.000000 7.158965 6.377562 9.602845 10.881645 10.459640 8.499607 9.659797 9.128365 10.278475 9.759594 11.273884 12.192839 6.061019 4.761433 3.533005 2.204179 1.105451 11.272675 8.508452 8.726774 10.426410 9.397961 8.565398 11.295974 9.760426 10.697364 9.938885 8.954143 11.569506 12.214013 10.578192 12.549961 12.202995 13.012156 4.925916 4.964361 3.820877 3.817776 2.529019 2.528062 1.787503 1.787749 0.000000 1.1865777 0.1838280 0.1815430 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59088 LenC2= 10539 LenP2D= 33770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.23D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.154915988772 -736.331827493693 -0.176911504921 -736.510682101331 -0.178854607638 -735.185393195937 1.325288905395 -736.492106529362 -1.306713333425 -736.650781382641 -0.158674853280 -736.651253323499 -0.000471940858 -736.651725587184 -0.000472263685 -736.651756962913 -0.000031375729 -736.651563880226 0.000193082687 -736.651564784516 -0.000000904290 -736.651564645734 0.000000138783 -736.651565396471 -0.000000750738 -736.651565488287 -0.000000091816 -736.651565489778 -0.000000001491 -736.651565489909 -0.000000000131 -736.651565489940 -0.000000000031 -736.651565490 17 7.338093265269e+02 -4.351732988475e+03 1.562814578136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21015522e-01 5.96783211e-01 6.60609677e-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 37 38 39 40 41 42 43 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012244429 0.027235827 -0.002129089 0.004112006 -0.042775339 -0.003001516 -0.007068560 0.021093754 -0.015868239 0.001691309 -0.006423005 0.003771181 -0.001890425 -0.006506621 0.014888136 0.030806407 -0.014109112 0.002953175 -0.002960751 0.001352162 -0.000614805 0.015384328 -0.013690975 0.003835596 0.005581641 -0.001038337 0.008655017 -0.000337539 -0.000197199 -0.003072348 -0.001848185 0.000468336 -0.000261443 -0.003210109 0.002817807 -0.000505726 -0.020135841 0.035755876 0.000511071 -0.002284134 -0.008938614 -0.000439628 0.000926884 0.003742205 0.000945329 0.001157452 -0.003520414 -0.000531106 -0.005743943 0.001923860 0.000488207 0.004029962 -0.005446260 0.003943694 -0.000151691 -0.002989539 -0.005351102 -0.005476776 0.001064617 -0.004188402 0.003899914 0.003519651 -0.004984641 -0.003228970 -0.005208446 0.000097994 -0.004203294 0.001326738 0.001377927 0.004758971 0.000739685 0.005068396 -0.003689441 -0.002903106 0.004883906 0.005699456 0.004395278 0.000142944 0.000501866 -0.004398793 -0.006964598 -0.005087412 0.004023012 -0.001532859 0.003677614 0.002409901 -0.005503108 0.004993158 -0.003040597 0.002787331 -0.007286442 -0.003101548 -0.000596965 0.002993690 0.000694438 -0.006288652 -0.002326934 0.005808265 0.004676990 0.003441939 -0.005394720 0.001759268 0.001550859 0.007669031 0.003038225 0.001486288 0.007809838 -0.002537884 -0.000552107 -0.004152658 -0.004307903 0.000297097 -0.004604256 0.003841255 0.000537538 0.006110827 -0.005622539 0.002105493 0.005699725 0.005802459 -0.001873717 -0.004765146 -0.005220178 -0.000495737 -0.004983508 0.005153011 -0.007537433 0.002527360 0.000901620 0.042775339 0.008237911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.666594466614 -736.666614923190 -0.000020456576 -736.666614953607 -0.000000030416 -736.666614973407 -0.000000019800 -736.666614985091 -0.000000011685 -736.666614988794 -0.000000003703 -736.666614988849 -0.000000000055 -736.666614988817 0.000000000032 -736.666614989 8 7.327794083956e+02 -4.307421052400e+03 1.541364897810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794793 -18.753058 -10.020460 -9.947159 -9.909087 -9.908495 -9.907607 -9.896068 -9.891217 -9.890144 -9.889277 -9.885463 -9.882055 -9.880117 -9.879597 -9.879511 -9.879259 -0.997184 -0.921269 -0.796811 -0.726897 -0.690125 -0.681197 -0.676137 -0.662878 -0.611044 -0.604811 -0.584871 -0.564396 -0.546858 -0.519062 -0.501685 -0.465826 -0.461037 -0.435925 -0.428843 -0.424530 -0.416473 -0.402851 -0.392744 -0.387344 -0.379457 -0.370598 -0.363572 -0.357793 -0.348373 -0.341294 -0.340336 -0.334075 -0.329656 -0.327764 -0.317299 -0.308174 -0.303933 -0.299802 -0.292575 -0.288888 -0.285410 -0.279594 -0.278206 -0.273794 -0.272005 -0.249509 -0.247763 -0.239020 -0.219615 -0.038424 0.056215 0.068009 0.083024 0.084929 0.091901 0.095352 0.106136 0.113367 0.119262 0.122063 0.125339 0.128258 0.134047 0.135013 0.137710 0.143926 0.148542 0.154731 0.155622 0.158913 0.164256 0.167417 0.171516 0.178043 0.180552 0.186535 0.188852 0.193489 0.193859 0.197892 0.200879 0.206781 0.212698 0.219991 0.224678 0.227319 0.238069 0.243201 0.244278 0.251616 0.261764 0.266939 0.271265 0.277824 0.278801 0.283623 0.293646 0.298263 0.307355 0.309212 0.312125 0.320197 0.326703 0.330301 0.344493 0.348564 0.361427 0.369364 0.375420 0.387543 0.403009 0.404141 0.410255 0.414439 0.414952 0.416636 0.433628 0.449219 0.458672 0.469289 0.475267 0.475596 0.493463 0.502891 0.506179 0.518669 0.520732 0.525386 0.553173 0.555356 0.572228 0.592953 0.610360 0.624065 0.643678 0.675242 0.681681 0.695454 0.709191 0.749884 0.775705 0.821593 0.850671 0.860311 0.874927 0.877402 0.918980 0.921697 0.930942 0.946532 0.964349 0.973086 0.983581 0.989236 1.020322 1.030241 1.032928 1.054367 1.062796 1.074428 1.081626 1.086152 1.096746 1.106714 1.117663 1.129389 1.145000 1.152929 1.159914 1.174672 1.176749 1.184737 1.192724 1.200777 1.239656 1.247823 1.254754 1.278182 1.292412 1.303036 1.341135 1.362612 1.403261 1.454135 1.480305 1.515516 1.697347 1.829065 22.410756 22.453405 22.535373 22.589026 22.607101 22.622104 22.635615 22.651009 22.660487 22.666220 22.673048 22.689715 22.693059 22.702908 22.723808 41.539775 41.567367 29.115208 29.116984 15.957124 15.958664 15.959890 15.955778 15.958189 15.958237 15.958997 15.958189 15.956531 15.957859 15.957197 15.956066 15.957702 15.956015 15.955924 2.480281 2.798702 1.306730 1.386688 1.445421 1.373883 1.386764 1.420796 1.483068 1.419102 1.454378 1.366126 1.510002 1.312334 1.514559 1.282411 1.322643 1.433996 1.074437 1.097736 1.189854 1.559581 1.150145 1.033644 1.364459 1.356702 1.068383 1.112333 1.106126 1.060686 1.119682 1.230427 1.143503 1.167068 1.186187 1.372929 1.574452 1.367320 1.327197 1.237530 1.385630 1.571912 1.096831 1.432457 1.354853 1.424954 1.566053 1.958127 2.406070 2.248886 1.924286 1.155138 1.084441 1.107678 1.057526 1.167459 1.352994 1.199652 1.005465 1.204750 1.169349 1.255637 1.115777 1.179345 1.250562 1.188324 1.161243 1.269667 1.108348 1.123319 1.305836 1.024686 1.490746 1.109316 0.829719 1.265534 1.279907 1.245341 1.378906 1.149706 1.320577 1.168939 1.348121 1.606507 1.194788 1.360828 1.313114 1.635163 1.474186 1.553980 1.518152 1.656833 1.494890 1.241052 1.620629 1.458379 1.218081 1.575226 1.523560 1.712296 1.612311 1.549724 1.466183 1.476312 1.628354 1.485750 1.919801 2.060513 1.930821 1.740336 2.384632 2.261439 2.083218 2.190163 2.018237 1.506426 2.344814 2.303765 2.026093 2.590789 2.434694 2.381014 1.944904 2.415199 2.148272 2.059815 2.703417 1.919039 1.853985 1.871555 1.864192 1.958983 1.966256 2.012473 2.074004 1.697973 2.055227 2.046075 2.146688 2.531441 2.389647 2.449000 2.621393 2.933744 2.866365 2.806255 2.892290 3.042749 2.917956 3.072576 3.163869 2.918897 3.090305 3.098904 2.630255 2.978441 2.748898 2.876711 2.947821 2.706583 2.768669 2.686484 2.794276 2.615947 2.739529 2.567451 2.671511 2.738661 2.799421 2.679535 2.787752 2.793147 2.621634 2.629399 2.838992 2.981380 2.886727 2.882707 2.710840 2.733698 2.732593 3.103731 3.108124 2.865301 3.098082 3.135677 5.134520 5.193469 57.406541 57.416959 57.412994 57.405619 57.404071 57.400687 57.412598 57.403155 57.384453 57.398219 57.376622 57.389183 57.392051 57.378330 57.387722 105.847283 105.840942 7.327794083956D+02 PT3545.800S Wed Aug 9 19:58:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.249913 -0.206094 0.316243 0.364234 -0.229408 -0.124888 -0.580178 -0.532844 -0.498521 -0.835239 -0.800761 -0.802092 0.211569 -0.533077 -0.348193 -0.352686 -0.699150 0.255217 0.270881 0.241397 0.236853 0.260745 0.227740 0.237833 0.210398 0.221515 0.213679 0.231759 0.217164 0.218900 0.241757 0.215475 0.241109 0.218138 0.236334 0.241287 0.212674 0.211561 0.197210 0.195893 0.214046 0.213825 0.217603 0.00000 -9.90850 -9.90761 -9.89607 -9.89122 -9.89014 -9.88928 -9.88546 -9.88206 -9.88012 -9.87960 -9.87951 -9.87926 -0.99718 -0.92127 -0.79681 -0.72690 -0.69012 -0.68120 -0.67614 -0.66288 -0.61104 -0.60481 -0.58487 -0.56440 -0.54686 -0.51906 -0.50168 -0.46583 -0.46104 -0.43592 -0.42884 -0.42453 -0.41647 -0.40285 -0.39274 -0.38734 -0.37946 -0.37060 -0.36357 -0.35779 -0.34837 -0.34129 -0.34034 -0.33408 -0.32966 -0.32776 -0.31730 -0.30817 -0.30393 -0.29980 -0.29257 -0.28889 -0.28541 -0.27959 -0.27821 -0.27379 -0.27201 -0.24951 -0.24776 -0.23902 -0.21961 -0.03842 0.05622 0.06801 0.08302 0.08493 0.09190 0.09535 0.10614 0.11337 0.11926 0.12206 0.12534 0.12826 0.13405 0.13501 0.13771 0.14393 0.14854 0.15473 0.15562 0.15891 0.16426 0.16742 0.17152 0.17804 0.18055 0.18653 0.18885 0.19349 0.19386 0.19789 0.20088 0.20678 0.21270 0.21999 0.22468 0.22732 0.23807 0.24320 0.24428 0.25162 0.26176 0.26694 0.27126 0.27782 0.27880 0.28362 0.29365 0.29826 0.30736 0.30921 0.31212 0.32020 0.32670 0.33030 0.34449 0.34856 0.36143 0.36936 0.37542 0.38754 0.40301 0.40414 0.41025 0.41444 0.41495 0.41664 0.43363 0.44922 0.45867 0.46929 0.47527 0.47560 0.49346 0.50289 0.50618 0.51867 0.52073 0.52539 0.55317 0.55536 0.57223 0.59295 0.61036 0.62407 0.64368 0.67524 0.68168 0.69545 0.70919 0.74988 0.77571 0.82159 0.85067 0.86031 0.87493 0.87740 0.91898 0.92170 0.93094 0.94653 0.96435 0.97309 0.98358 0.98924 1.02032 1.03024 1.03293 1.05437 1.06280 1.07443 1.08163 1.08615 1.09675 1.10671 1.11766 1.12939 1.14500 1.15293 1.15991 1.17467 1.17675 1.18474 1.19272 1.20078 1.23966 1.24782 1.25475 1.27818 1.29241 1.30304 1.34114 1.36261 1.40326 1.45414 1.48031 1.51552 1.69735 1.82907 22.41076 22.45341 22.53537 22.58903 22.60710 22.62210 22.63562 22.65101 22.66049 22.66622 22.67305 22.68972 22.69306 22.70291 22.72381 41.53977 41.56737 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 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13240 0.85926 0.94659 0.92048 0.97695 1.19350 1.24619 0.16321 0.39503 0.46247 1.13253 0.85916 0.97574 0.85826 1.31206 1.04874 1.01652 0.44550 0.22511 0.36794 1.17439 0.81387 0.71787 0.55975 0.83856 0.85262 0.87143 -0.04196 -0.05593 -0.03135 1.17443 0.81397 0.71966 0.50526 0.85116 0.84780 0.84750 -0.06183 -0.04067 -0.00804 1.17438 0.81404 0.72259 0.59799 0.86031 0.87320 0.86188 0.12154 0.09943 0.07922 1.17449 0.81391 0.74042 0.60977 0.73221 0.86518 0.92957 -0.01731 0.06127 0.18435 1.17430 0.81416 0.71859 0.65593 0.93107 0.88367 0.83831 0.25686 0.17334 0.10532 1.17429 0.81415 0.72282 0.63991 0.87542 0.91197 0.87375 0.12186 0.24115 0.14838 1.17432 0.81419 0.72239 0.63478 0.91334 0.85052 0.88304 0.23329 0.09714 0.15939 1.17421 0.81426 0.72155 0.73433 0.92426 0.91397 0.88328 0.24598 0.23296 0.18049 1.17424 0.81425 0.72138 0.72843 0.92224 0.88788 0.90086 0.24812 0.18347 0.20378 1.17424 0.81423 0.72186 0.72935 0.87771 0.91292 0.91992 0.17482 0.22864 0.23809 1.17468 0.81392 0.80648 0.25913 0.85004 0.85167 0.72198 0.04573 0.07265 0.16256 1.17424 0.81415 0.72450 0.65411 0.86034 0.89904 0.92678 0.08180 0.17446 0.21234 1.17429 0.81428 0.72509 0.60720 0.84247 0.89261 0.92390 0.03806 0.12074 0.20218 1.17431 0.81429 0.72402 0.60839 0.85425 0.88506 0.91115 0.04333 0.14835 0.17970 1.17426 0.81436 0.72481 0.68567 0.87841 0.90540 0.91600 0.15830 0.20693 0.22852 0.51889 0.23960 0.51648 0.20703 0.51357 0.24392 0.51668 0.25699 0.51585 0.22770 0.51232 0.27510 0.51739 0.25142 0.51611 0.27928 0.51111 0.27047 0.51095 0.27611 0.50890 0.26249 0.51046 0.27531 0.51030 0.27616 0.51540 0.24549 0.51084 0.27677 0.51468 0.24851 0.51016 0.27668 0.50649 0.25727 0.50703 0.25265 0.51217 0.27992 0.51173 0.27660 0.51412 0.29353 0.51400 0.29466 0.51062 0.27732 0.51064 0.27695 0.51138 0.27296 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296074 -0.241552 0.300756 0.350764 -0.204585 -0.093868 -0.551542 -0.523697 -0.482402 -0.825289 -0.784651 -0.791789 0.241166 -0.521747 -0.340815 -0.342852 -0.692660 0.241510 0.276493 0.242511 0.226321 0.256451 0.212577 0.231192 0.204615 0.218427 0.212939 0.228613 0.214229 0.213535 0.239110 0.212390 0.236812 0.213155 0.236237 0.240321 0.207916 0.211663 0.192352 0.191334 0.212064 0.212414 0.215655 0.00000 3.39839279e-01 6.13330839e-01 2.36379573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8638 1.5589 0.6008 1.8808 -99.1052 -110.0474 -104.6612 -5.6002 -1.7784 -2.1915 5.4994 -5.4428 -0.0566 -5.6002 -1.7784 -2.1915 -4.0742 3.3530 -5.0624 11.9550 8.5989 2.9649 -1.1845 -1.4212 1.9466 3.2877 -7308.1577 -768.8279 -719.3633 -15.2866 -64.1129 15.5428 -26.8588 -69.3942 -10.6037 -1351.0185 -1329.8855 -251.7614 -20.6886 -24.0059 9.1000 0 -736.666615 5.351E-9 1.866E-5 4.0886509,-4.0465666,-0.0420843,-4.1636046,-1.3221624,-1.6293141 C01 [X(C15H26O2)] 0.3398393 0.6133308 0.2363796 @ 0.000046701 0.000010756 0.000000751 -0.000020502 0.000040637 0.000025026 0.000027929 -0.000044679 0.000009812 0.000026043 0.000015461 0.000009535 -0.000042866 -0.000028486 0.000008725 -0.000035047 0.000028145 -0.000012434 -0.000025912 -0.000014903 -0.000008462 0.000022671 0.000034468 -0.000001709 0.000025935 0.000016250 -0.000046292 -0.000009293 -0.000011002 -0.000005070 0.000009880 -0.000024268 0.000019113 0.000001655 -0.000011671 0.000011503 -0.000059673 -0.000015109 0.000017154 0.000001079 -0.000077196 -0.000020797 0.000028606 0.000034682 0.000007937 -0.000023977 -0.000003726 -0.000005126 0.000012654 0.000012601 0.000013381 0.000002122 0.000021069 0.000003444 0.000019442 0.000010504 0.000008596 0.000002617 0.000018352 -0.000008468 -0.000013554 -0.000010725 -0.000016162 -0.000004910 0.000013074 0.000020355 0.000016654 -0.000000112 0.000000624 -0.000000971 0.000020018 -0.000008557 0.000015641 0.000015480 -0.000019138 -0.000017396 -0.000016924 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AuxInfo=1/0/N:17,11,12,10,16,15,14,9,7,8,5,6,13,4,3,2,1/E:(2,3)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000110801 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,11,12,10,16,15,14,9,7,8,5,6,13,4,3,2,1/E:(2,3)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22379.inp" -scrdir="/scratch/" chk=000110801-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 000110801 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000480 0.000132 0.090818 0.026289 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.489377e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.6101166076 222 512 222 66 66 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,11,12,10,16,15,14,9,7,8,5,6,13,4,3,2,1/E:(2,3)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334743 0.000000 2.496247 4.244240 0.000000 3.745488 5.070858 1.591784 0.000000 3.553823 4.844312 2.300640 1.574854 0.000000 1.495707 2.768147 1.557333 2.411154 2.437362 0.000000 2.842164 5.012631 1.566511 2.452276 2.444724 2.512738 0.000000 2.546790 3.371606 2.469733 2.444894 1.558252 1.563096 2.937241 0.000000 3.557096 5.398375 2.475815 2.446808 1.557218 2.976111 1.571020 2.503149 0.000000 3.171488 4.758514 1.530725 2.674341 3.780670 2.590363 2.602668 3.867624 3.869196 0.000000 4.416863 5.076328 2.646366 1.550138 2.622032 2.934836 3.895736 2.981781 3.885320 3.279482 0.000000 5.040140 6.573186 2.628201 1.547311 2.619223 3.853153 2.984250 3.879716 2.966127 3.254613 2.488892 0.000000 1.399049 1.253132 3.757700 4.870130 4.607448 2.461503 4.235288 3.283084 4.803122 4.263955 5.235613 6.273531 0.000000 2.399302 2.478623 4.858089 6.136575 5.802407 3.792642 4.998368 4.577362 5.673995 5.211497 6.666235 7.432792 1.521405 0.000000 3.778355 2.898427 6.224357 7.420021 7.072287 5.015011 6.499572 5.702758 7.096467 6.505227 7.745879 8.793009 2.555607 1.541097 0.000000 4.962921 4.429428 7.407356 8.696644 8.301093 6.331697 7.467754 7.012310 8.113542 7.622594 9.154248 9.992488 3.927438 2.563633 1.544616 0.000000 6.305707 5.336780 8.755035 9.983643 9.585057 7.581558 8.924924 8.206579 9.518672 8.940038 10.296259 11.339171 5.122912 3.941975 2.567791 1.544130 0.000000 4.558736 5.595098 3.353775 2.275457 1.103576 3.423965 3.443429 2.244752 2.247770 4.778104 2.963377 2.975386 5.496296 6.712552 7.907758 9.153085 10.385735 0.000000 2.092017 2.420872 2.219199 2.855096 3.191204 1.103719 3.496085 2.223490 3.995511 2.765503 2.791681 4.313925 2.543347 4.000278 4.987446 6.414212 7.526415 4.043988 0.000000 2.376218 4.691112 2.210792 3.407093 3.206224 2.673118 1.102096 3.259136 2.238660 3.008567 4.734730 4.077430 3.710410 4.190522 5.725507 6.558142 8.052758 4.219649 3.677538 0.000000 3.796486 6.006165 2.207362 2.913244 3.218133 3.480309 1.104937 3.969673 2.230804 2.741449 4.376170 2.877934 5.193387 5.852196 7.373585 8.255041 9.741922 4.096936 4.357266 1.778911 0.000000 3.267137 3.345682 3.258889 2.937189 2.232104 2.214325 3.979627 1.102707 3.484958 4.508513 2.909252 4.393298 3.654071 5.056808 5.959837 7.366258 8.415214 2.525854 2.371868 4.335945 4.970952 0.000000 2.559477 3.378376 3.198789 3.397780 2.218426 2.212523 3.223265 1.104333 2.637205 4.599985 4.080184 4.717159 3.135833 4.193661 5.295880 6.492880 7.694533 2.761639 2.975976 3.252294 4.303854 1.779696 0.000000 4.623117 6.492853 3.227932 2.893381 2.215971 3.992869 2.230036 3.482836 1.104644 4.463755 4.348530 2.834592 5.897550 6.727600 8.170811 9.140150 10.566795 2.525837 4.961097 2.994234 2.389717 4.362779 3.646098 0.000000 3.573330 5.326828 3.255919 3.413233 2.212212 3.341893 2.237098 2.666460 1.104747 4.659867 4.737706 4.061673 4.668289 5.361889 6.738782 7.655001 9.047215 2.725683 4.408608 2.412923 2.982411 3.645970 2.323564 1.778934 0.000000 4.150243 5.855775 2.187994 2.960701 4.206892 3.548335 2.866395 4.638122 4.124258 1.105768 3.671738 2.974511 5.318811 6.185784 7.523493 8.567601 9.920508 5.118179 3.801295 3.427903 2.567599 5.315448 5.378578 4.461436 5.029494 0.000000 3.598057 4.660633 2.195780 2.965775 4.218774 2.845489 3.565911 4.141852 4.648983 1.106659 3.007921 3.650063 4.433227 5.515121 6.637917 7.858008 9.058975 5.127189 2.576359 3.985937 3.791271 4.533788 4.999610 5.274381 5.447542 1.790020 0.000000 2.906064 4.583619 2.181217 3.613739 4.467194 2.879486 2.869943 4.318758 4.323388 1.105782 4.273764 4.249249 3.900658 4.579055 5.870157 6.856369 8.195058 5.533766 3.082959 2.864541 3.018941 5.030374 4.856567 4.998263 4.932081 1.784769 1.784923 0.000000 4.831157 5.482581 2.942127 2.197583 3.569069 3.449724 4.324662 3.886707 4.633292 3.023088 1.106681 2.749141 5.631508 7.019309 8.075617 9.469738 10.596766 4.004272 3.120640 5.143995 4.627699 3.860769 4.981440 5.048242 5.555969 3.283937 2.489727 4.051632 0.000000 5.380780 5.947377 3.592306 2.190274 2.967465 3.887020 4.635454 3.572642 4.319771 4.296856 1.106509 2.680898 6.178982 7.627067 8.682417 10.105999 11.224810 2.896168 3.793364 5.554131 5.049295 3.339338 4.618303 4.588986 5.163914 4.539790 4.047989 5.326015 1.781440 0.000000 4.062199 4.252019 2.936250 2.239036 2.857145 2.619388 4.263845 2.627701 4.234582 3.623169 1.102826 3.490607 4.622355 6.119115 7.049773 8.517792 9.563051 3.214457 2.198911 4.918022 4.945089 2.246981 3.702228 4.894882 4.898479 4.273791 3.225536 4.452692 1.782877 1.778930 0.000000 5.476114 6.942902 2.985975 2.195369 3.572373 4.307549 3.594412 4.635024 3.928994 3.072769 2.687304 1.106510 6.672923 7.828540 9.158966 10.364333 11.691652 3.991227 4.574066 4.625393 3.322059 5.080069 5.547524 3.841924 5.030772 2.560151 3.292294 4.113771 2.479658 2.948939 3.743649 0.000000 5.147161 6.967106 2.847330 2.230521 2.899333 4.199449 2.614747 4.238757 2.638200 3.480636 3.487786 1.102508 6.481660 7.475960 8.920892 10.000780 11.417493 3.317661 4.859980 3.683801 2.206900 4.949775 4.885287 2.236709 3.707515 3.048838 4.145863 4.305102 3.759638 3.733784 4.405035 1.782550 0.000000 5.862507 7.221661 3.572621 2.187938 2.903503 4.585752 3.875097 4.288171 3.457231 4.306667 2.743451 1.106779 7.034388 8.257222 9.577704 10.818644 12.134591 2.833899 4.998751 4.971533 3.822648 4.628318 5.114508 3.138840 4.478231 4.050919 4.583681 5.323733 3.139153 2.466555 3.752617 1.782787 1.783068 0.000000 2.639868 3.155947 5.041254 6.261698 5.694421 4.053600 4.858463 4.563761 5.360563 5.610033 6.979396 7.497368 2.139208 1.108550 2.193234 2.799354 4.242157 6.551848 4.509841 3.957857 5.719532 5.156987 3.952790 6.370885 4.860228 6.508983 6.077629 5.021890 7.451816 7.876192 6.501886 8.016513 7.418798 8.280552 0.000000 2.596414 3.195666 4.797447 6.240031 6.115393 4.026463 4.895190 5.069277 5.838998 4.869041 6.847977 7.404950 2.144103 1.107498 2.197914 2.834229 4.271039 7.114251 4.246355 4.024215 5.590016 5.662824 4.814524 6.834205 5.643073 5.763317 5.232661 4.054666 7.061457 7.872810 6.425547 7.689328 7.376368 8.325024 1.763975 0.000000 4.074010 2.872313 6.354174 7.548181 7.401524 5.161487 6.857848 6.019647 7.568148 6.433882 7.697235 8.929910 2.805768 2.176143 1.107146 2.184059 2.803060 8.259388 4.909698 6.171758 7.696890 6.176138 5.798315 8.651634 7.350579 7.471695 6.400070 5.795286 7.901926 8.663733 6.960703 9.179426 9.153112 9.734375 3.102340 2.543886 0.000000 4.076763 2.774593 6.511454 7.530246 7.022609 5.146662 6.812974 5.560601 7.181972 6.986468 7.770306 8.974675 2.768701 2.174300 1.106813 2.184417 2.799966 7.742450 5.096374 6.117297 7.776366 5.667753 5.070188 8.268626 6.748606 8.038611 7.076790 6.491126 8.210004 8.620748 6.982668 9.423231 9.161373 9.661212 2.560203 3.103510 1.766976 0.000000 5.086101 4.888821 7.400849 8.805568 8.554776 6.505496 7.427844 7.372519 8.258142 7.426643 9.325235 10.008434 4.227948 2.796143 2.182485 1.109472 2.181422 9.483877 6.603110 6.477404 8.100360 7.825170 6.934933 9.247830 7.878470 8.302112 7.698114 6.548554 9.540016 10.331237 8.777094 10.297599 9.961089 10.907892 3.115266 2.612323 2.542033 3.099192 0.000000 5.084011 4.829572 7.532583 8.785957 8.223268 6.489769 7.381202 6.997063 7.899105 7.908278 9.382419 10.044138 4.199895 2.790540 2.180777 1.109595 2.180928 9.030959 6.740497 6.420009 8.171118 7.425332 6.331753 8.883774 7.312271 8.813833 8.268318 7.170331 9.794523 10.291581 8.791516 10.512232 9.963918 10.837989 2.567531 3.157886 3.097898 2.542655 1.775622 0.000000 6.528825 5.369045 8.890692 10.124465 9.875096 7.723969 9.228614 8.475118 9.916274 8.929197 10.306955 11.489845 5.295384 4.267313 2.833341 2.197914 1.106263 10.701114 7.521402 8.412713 10.026775 8.616581 8.091744 10.983251 9.550748 9.921000 8.928558 8.179614 10.511589 11.258244 9.545501 11.751598 11.641974 12.303931 4.807912 4.490758 2.616178 3.158540 2.547340 3.107430 0.000000 6.525229 5.312974 8.999217 10.105261 9.585734 7.708641 9.188931 8.146811 9.615701 9.333801 10.356960 11.519056 5.270967 4.261852 2.830403 2.197084 1.106217 10.297626 7.640964 8.366449 10.082374 8.251188 7.576355 10.674861 9.084836 10.353345 9.425285 8.686179 10.742323 11.219622 9.556832 11.939073 11.642357 12.239582 4.468923 4.828679 3.160271 2.609756 3.107155 2.546018 1.785119 0.000000 7.158965 6.377561 9.602845 10.881644 10.459640 8.499606 9.659797 9.128365 10.278475 9.759594 11.273884 12.192838 6.061018 4.761433 3.533004 2.204178 1.105449 11.272674 8.508451 8.726773 10.426409 9.397961 8.565397 11.295974 9.760426 10.697363 9.938885 8.954143 11.569505 12.214013 10.578192 12.549961 12.202994 13.012156 4.925916 4.964360 3.820876 3.817776 2.529019 2.528061 1.787503 1.787749 0.000000 C15H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,11,12,10,16,15,14,9,7,8,5,6,13,4,3,2,1/E:(2,3)/CRV:13.3,16.1/rA:43OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1865776 0.1838280 0.1815430 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59088 LenC2= 10539 LenP2D= 33770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.23D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 214 214 214 214 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.193494077523 -736.357130206123 -0.163636128601 -736.480212219328 -0.123082013204 -735.403920588570 1.076291630758 -736.553159910782 -1.149239322212 -736.657677272929 -0.104517362147 -736.665611763314 -0.007934490385 -736.666372303246 -0.000760539932 -736.666453946057 -0.000081642811 -736.666443801155 0.000010144902 -736.666442417114 0.000001384041 -736.666444361950 -0.000001944836 -736.666444415839 -0.000000053889 -736.666444473590 -0.000000057751 -736.666444476890 -0.000000003300 -736.666444477050 -0.000000000161 -736.666444477010 0.000000000040 -736.666444477 17 7.327802163867e+02 -4.307421927419e+03 1.541365149947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311925043. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.58D+02 3.53D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.28D+01 2.20D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.19D-01 3.54D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.73D-05 5.21D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.30D-09 3.77D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.39D-13 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 574 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.900 0.052 147.963 0.400 -0.685 140.425 265.518 -5.615 269.721 1.137 -6.011 233.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3246.300S Wed Aug 9 20:12:37 2017 -18.79477 -18.75306 -10.02045 -9.94715 -9.90907 -9.90850 -9.90761 -9.89605 -9.89122 -9.89015 -9.88927 -9.88545 -9.88205 -9.88012 -9.87960 -9.87950 -9.87926 -0.99718 -0.92126 -0.79681 -0.72690 -0.69012 -0.68120 -0.67613 -0.66287 -0.61104 -0.60481 -0.58487 -0.56440 -0.54685 -0.51906 -0.50168 -0.46582 -0.46103 -0.43593 -0.42884 -0.42453 -0.41646 -0.40284 -0.39274 -0.38734 -0.37945 -0.37060 -0.36356 -0.35779 -0.34837 -0.34129 -0.34033 -0.33407 -0.32966 -0.32777 -0.31730 -0.30817 -0.30393 -0.29980 -0.29257 -0.28889 -0.28541 -0.27959 -0.27821 -0.27380 -0.27201 -0.24951 -0.24777 -0.23901 -0.21961 -0.03841 0.05623 0.06801 0.08303 0.08494 0.09191 0.09538 0.10614 0.11337 0.11926 0.12206 0.12534 0.12826 0.13405 0.13501 0.13770 0.14394 0.14853 0.15473 0.15562 0.15892 0.16425 0.16742 0.17152 0.17805 0.18055 0.18653 0.18886 0.19350 0.19387 0.19790 0.20089 0.20679 0.21270 0.22000 0.22468 0.22732 0.23810 0.24320 0.24429 0.25162 0.26178 0.26694 0.27126 0.27782 0.27880 0.28362 0.29367 0.29828 0.30738 0.30921 0.31215 0.32020 0.32670 0.33031 0.34449 0.34856 0.36144 0.36936 0.37542 0.38756 0.40302 0.40417 0.41027 0.41446 0.41496 0.41665 0.43362 0.44924 0.45872 0.46929 0.47526 0.47563 0.49349 0.50290 0.50619 0.51866 0.52074 0.52541 0.55318 0.55539 0.57226 0.59295 0.61037 0.62403 0.64372 0.67536 0.68169 0.69546 0.70928 0.75001 0.77578 0.82167 0.85071 0.86032 0.87494 0.87741 0.91901 0.92170 0.93095 0.94653 0.96435 0.97309 0.98358 0.98924 1.02033 1.03027 1.03295 1.05438 1.06282 1.07443 1.08164 1.08616 1.09675 1.10672 1.11766 1.12939 1.14501 1.15293 1.15992 1.17467 1.17675 1.18476 1.19274 1.20078 1.23968 1.24782 1.25475 1.27820 1.29241 1.30304 1.34112 1.36263 1.40328 1.45415 1.48032 1.51551 1.69738 1.82912 22.41076 22.45341 22.53537 22.58903 22.60710 22.62211 22.63562 22.65102 22.66049 22.66622 22.67305 22.68973 22.69307 22.70292 22.72381 41.53978 41.56739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296208 -0.241642 0.300062 0.351914 -0.205259 -0.094015 -0.551481 -0.523015 -0.481838 -0.825092 -0.784608 -0.792240 0.241507 -0.521796 -0.340852 -0.342919 -0.692638 0.241504 0.276613 0.242420 0.226281 0.256272 0.212429 0.230988 0.204531 0.218410 0.212916 0.228586 0.214234 0.213509 0.239080 0.212394 0.236799 0.213133 0.236223 0.240314 0.207928 0.211683 0.192380 0.191358 0.212060 0.212418 0.215655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.296208 -0.241642 0.300062 0.351914 0.036245 0.182599 -0.082780 -0.054314 -0.046319 -0.165180 -0.117784 -0.129914 0.241507 -0.045258 0.078759 0.040819 -0.052505 0.00000 3.40092751e-01 -6.53387531e-01 7.17818391e-02 1.99900472e+02 5.24491587e-02 1.47963197e+02 4.00422287e-01 -6.84852828e-01 1.40424567e+02 -22.0417 -12.5260 -9.7366 0.0005 0.0006 0.0007 12.8674 29.1895 40.9314 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.3126 27.9120 40.8705 43.0545 84.1319 102.2617 112.7030 148.7534 179.6327 186.6843 208.2168 219.3107 222.2597 226.4270 230.7129 248.2760 294.8856 302.9058 316.1785 349.0192 378.1183 407.4393 416.6925 464.0328 497.2209 533.3567 548.9350 572.8613 580.6038 627.4323 668.8998 724.1789 732.2586 777.6629 789.3159 805.6891 830.2290 875.9231 879.8434 905.5484 910.5959 919.4338 934.4869 938.3869 943.8815 954.9996 972.3757 989.3016 1005.9508 1033.8973 1037.4908 1045.7838 1077.6710 1083.1426 1096.7446 1104.8630 1107.7089 1134.2089 1139.3784 1151.2111 1160.3560 1196.9634 1204.0016 1205.1096 1220.4536 1227.9004 1247.1267 1260.1027 1265.6794 1272.3940 1273.1027 1288.0139 1295.8263 1301.2786 1318.3057 1330.6591 1352.1682 1364.1201 1380.1752 1383.6870 1390.1278 1400.0852 1439.3805 1457.1839 1461.3507 1467.0413 1470.8863 1472.4724 1475.2972 1475.9897 1476.1145 1484.4091 1487.1435 1487.4404 1495.1667 1499.3793 1635.1709 2962.7871 2970.4540 2974.0608 2974.9696 2979.2890 2983.4365 2994.9978 3000.9072 3005.9263 3015.9953 3017.4495 3028.4518 3037.5514 3049.7178 3053.6121 3055.1035 3058.0145 3059.7360 3061.7299 3066.6259 3072.3643 3073.5366 3077.8768 3085.3158 3086.0374 3091.5625 2.1034 5.7870 2.5973 3.5858 2.8647 2.7061 2.0284 1.5631 2.8341 1.8839 1.1675 1.3099 1.9497 1.3850 2.0548 2.3240 3.3689 3.4740 2.4711 2.2617 2.7041 1.9874 2.8825 2.6255 2.7975 3.6503 2.9445 4.0794 3.4904 3.9263 4.5020 1.1087 2.5461 2.6221 1.2764 1.7705 2.1408 2.5550 3.2184 1.9010 2.3752 1.2888 1.7880 1.5788 1.5835 1.9888 2.3474 1.6513 2.1055 2.8169 1.9065 2.1725 1.2604 2.0186 2.5747 1.5045 1.5925 2.4823 2.5251 2.1630 1.7872 1.9076 1.4978 1.6144 1.7817 1.8224 1.7958 1.4207 1.6912 1.7642 1.2183 1.0612 1.5011 1.6494 2.0626 1.5125 1.3282 1.7009 1.2132 1.2321 1.2207 1.1932 1.0866 1.0700 1.0647 1.0706 1.0633 1.0542 1.0640 1.0559 1.0422 1.0540 1.0776 1.0826 1.0655 1.0625 9.8906 1.0590 1.0359 1.0363 1.0374 1.0374 1.0612 1.0599 1.0602 1.0998 1.0653 1.0617 1.0987 1.0867 1.0903 1.0999 1.1010 1.1027 1.0979 1.0977 1.0985 1.1010 1.0995 1.1022 1.1008 1.0978 1.0968 0.0006 0.0027 0.0026 0.0039 0.0119 0.0167 0.0152 0.0204 0.0539 0.0387 0.0298 0.0371 0.0567 0.0418 0.0644 0.0844 0.1726 0.1878 0.1455 0.1623 0.2278 0.1944 0.2949 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