Gaussian 09 GINC-KIMIK2028 CBGUSER 000232618 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.14579999999995 0 1 AuxInfo=1/0/N:14,10,13,12,8,6,7,3,4,11,5,9,2,1/E:(6,7)(8,9)/rA:41NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s11;s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30567.inp" -scrdir="/scratch/" chk=000232618.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232618 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 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 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 11 29 3 4 5 15 6 16 17 7 18 19 9 20 21 8 22 23 8 24 25 26 27 10 28 30 31 32 12 33 34 13 35 36 14 37 38 39 40 41 1.4936 1.4948 1.0242 1.5435 1.5427 1.5422 1.1196 1.5351 1.1056 1.1051 1.5347 1.1061 1.1055 1.5457 1.1065 1.1057 1.5353 1.1071 1.1054 1.5353 1.1053 1.1071 1.1052 1.1066 1.5408 1.1224 1.0947 1.0943 1.0948 1.5374 1.1117 1.1127 1.5341 1.1091 1.1062 1.5271 1.1075 1.108 1.0957 1.0959 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 3 3 3 4 4 5 2 2 2 6 6 16 2 2 2 7 7 18 2 2 2 9 9 20 3 3 3 8 8 22 4 4 4 8 8 24 6 6 6 7 7 26 1 1 1 5 5 10 9 9 9 30 30 31 1 1 1 12 12 33 11 11 11 13 13 35 12 12 12 14 14 37 13 13 13 39 39 40 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 11 29 29 4 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 5 10 28 10 28 28 30 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 113.399 110.3991 110.1225 110.0738 110.1329 108.5092 111.1695 108.5177 108.3655 111.0253 109.9982 109.953 109.7723 109.699 106.2808 111.0586 109.7012 110.0444 109.84 109.8019 106.2811 112.49 109.5038 109.9515 109.7447 109.3773 105.5383 111.3503 109.6603 109.8856 109.6873 109.9701 106.1525 111.2487 109.925 109.677 109.9845 109.7238 106.1527 111.0544 110.0003 109.7228 110.015 109.7197 106.2119 108.3692 113.3127 107.5754 109.888 108.9577 108.6385 111.54 111.968 111.2045 107.4974 107.1337 107.2429 109.0972 113.1343 107.8214 110.1209 109.872 106.72 111.1574 109.4385 110.3918 110.1422 110.0281 105.5329 111.5912 110.0133 109.8478 109.6856 109.6266 105.9176 111.2066 111.6591 111.5493 107.4635 107.4132 107.3197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 29 29 29 9 9 9 29 29 29 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 5 5 5 28 28 28 1 1 1 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 10 28 5 10 28 12 33 34 12 33 34 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 1 10 28 1 10 28 1 10 28 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 30 31 32 30 31 32 30 31 32 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 39 40 41 39 40 41 39 40 41 169.6352 -68.1288 51.9734 -66.2499 55.986 176.0882 179.6827 56.7405 -61.0325 55.4175 -67.5247 174.7023 56.6447 -65.0607 178.2271 179.5651 57.8597 -58.8524 -61.9702 176.3244 59.6122 -56.7844 -178.3966 65.0119 -179.0942 59.2935 -57.2979 61.8253 -59.7869 -176.3784 165.7724 43.46 -72.0654 -71.952 165.7356 50.2102 47.2195 -75.0929 169.3817 -56.2528 65.3318 -178.3487 65.5845 -172.8309 -56.5114 -177.9838 -56.3992 59.9203 56.4603 178.5332 -65.1146 177.9914 -59.9357 56.4165 -65.4774 56.5955 172.9477 -68.8543 166.8427 47.9204 53.3219 -70.9811 170.0966 168.6592 44.3562 -74.5661 55.2727 177.3054 -66.2001 -66.2962 55.7365 172.2309 177.3197 -60.6476 55.8469 -55.3347 -177.3588 66.14 -177.3731 60.6028 -55.8984 66.2129 -55.8112 -172.3124 57.8632 -62.6519 177.3919 179.2498 58.7348 -61.2215 -61.632 177.853 57.8967 176.1809 54.3008 -61.4307 -59.0941 179.0257 63.2943 58.1777 -63.7025 -179.434 179.7368 57.7512 -58.4669 -58.7934 179.221 63.0029 57.1382 -64.8474 178.9345 179.6328 -60.3383 59.7422 -58.1928 61.836 -178.0835 57.7088 177.7377 -62.1819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 9591 NPrTT= 46735 LenC2= 8635 LenP2D= 27669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.63D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00174 0.00234 0.00291 0.00303 0.00348 0.00400 0.00463 0.00494 0.00507 0.01236 0.01686 0.01866 0.01927 0.03407 0.03450 0.03513 0.03543 0.03606 0.03822 0.03913 0.04116 0.04216 0.04448 0.04707 0.04756 0.04789 0.04806 0.04825 0.04879 0.04973 0.05339 0.05405 0.05459 0.05482 0.05497 0.05542 0.05605 0.05949 0.06035 0.06538 0.07867 0.08073 0.08098 0.08240 0.08310 0.08357 0.08391 0.08452 0.08668 0.08984 0.09314 0.12004 0.12042 0.12170 0.12252 0.12394 0.12602 0.12752 0.14651 0.15728 0.15852 0.15955 0.15965 0.16010 0.16018 0.16214 0.17048 0.18524 0.19920 0.20885 0.21703 0.21881 0.22402 0.23327 0.24630 0.27206 0.27521 0.27749 0.28086 0.28258 0.28753 0.28946 0.29109 0.29315 0.29634 0.30414 0.30860 0.31645 0.32157 0.32312 0.32527 0.32694 0.32741 0.32817 0.32862 0.32897 0.32942 0.32980 0.33000 0.33037 0.33066 0.33082 0.33104 0.33121 0.33162 0.33271 0.33918 0.34125 0.34149 0.34191 0.34277 0.34311 0.34584 0.36371 0.41650 0.47867 RFO step: Lambda=-1.29338716D-06 EMin= 6.94534414D-04 1 2 3 0.01367695 0.00009027 0.00000000 0.00005834 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.80817 2.79492 1.94925 2.93090 2.93102 2.92599 2.09810 2.92357 2.10114 2.09585 2.92490 2.09194 2.10145 2.92861 2.10324 2.09851 2.92410 2.09754 2.09367 2.92229 2.09379 2.09753 2.09341 2.09821 2.93802 2.09612 2.08892 2.09354 2.09101 2.91386 2.11596 2.09589 2.92107 2.09266 2.10004 2.91746 2.09659 2.09642 2.08931 2.09096 2.09064 2.04042 1.93965 1.94719 1.92254 1.92691 1.89919 1.96223 1.87677 1.87392 1.96278 1.90223 1.91337 1.90285 1.91976 1.85988 1.95532 1.92188 1.90159 1.90843 1.90682 1.86766 2.01875 1.90019 1.90770 1.88763 1.89021 1.85222 1.94020 1.90568 1.92290 1.90318 1.92555 1.86456 1.94710 1.92136 1.90229 1.92403 1.90350 1.86344 1.93565 1.92589 1.90466 1.92575 1.90524 1.86508 1.91312 1.99100 1.85384 1.92563 1.89513 1.88143 1.94443 1.92923 1.93850 1.88678 1.88102 1.88157 1.93819 1.98479 1.87759 1.89639 1.90679 1.85720 1.97208 1.89574 1.90804 1.92206 1.90428 1.85815 1.96925 1.90933 1.90527 1.91131 1.91060 1.85454 1.94583 1.93711 1.93669 1.88165 1.88197 1.87787 2.95309 -1.16104 0.90883 -1.06729 1.10177 -3.11154 -3.00346 1.13436 -0.91769 1.02049 -1.12488 3.10626 0.95048 -1.16167 3.09199 3.12793 1.01578 -1.01375 -1.10285 3.06818 1.03866 -0.94661 -3.07456 1.16527 -3.10365 1.05158 -0.99177 1.12053 -1.00741 -3.05077 3.01819 0.88928 -1.12680 -1.11039 3.04389 1.02780 0.95028 -1.17862 3.08848 -0.96770 1.13274 -3.10785 1.14409 -3.03866 -0.99606 -3.10561 -1.00517 1.03742 0.96846 3.11033 -1.13450 3.10409 -1.03723 1.00113 -1.14040 1.00146 3.03982 -1.00631 3.07021 1.01186 1.12928 -1.07739 -3.13574 3.12943 0.92276 -1.13559 0.96087 3.10023 -1.13860 -1.14105 0.99832 3.04267 3.09949 -1.04433 1.00002 -0.96513 -3.10458 1.13400 -3.10547 1.03827 -1.00634 1.13712 -1.00233 -3.04694 0.96083 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0.00017 -0.00003 -0.00027 -0.00022 -0.00017 0.00002 0.00008 -0.00010 0.00000 -0.00003 0.00003 0.00013 0.00008 -0.00016 0.00015 -0.00010 -0.00012 -0.00003 -0.00006 0.00004 -0.00002 0.00008 -0.00001 0.00003 0.00004 -0.00002 0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00128 0.00144 0.00130 0.00160 0.00176 0.00162 0.00296 0.00260 0.00282 0.00263 0.00227 0.00249 -0.00042 -0.00023 -0.00012 -0.00031 -0.00011 -0.00001 0.00020 0.00039 0.00050 0.00094 0.00147 0.00123 0.00132 0.00184 0.00161 0.00095 0.00148 0.00124 0.01143 0.01064 0.01106 0.01153 0.01074 0.01116 0.01111 0.01032 0.01074 -0.00014 -0.00016 -0.00014 -0.00037 -0.00040 -0.00037 -0.00042 -0.00045 -0.00043 -0.00053 -0.00036 -0.00048 -0.00102 -0.00085 -0.00097 -0.00080 -0.00063 -0.00075 0.00773 0.00734 0.00784 0.00817 0.00779 0.00828 0.00790 0.00752 0.00801 0.00036 0.00029 0.00035 0.00033 0.00026 0.00032 0.00026 0.00019 0.00025 -0.00020 -0.00011 -0.00017 -0.00039 -0.00031 -0.00037 -0.00025 -0.00017 -0.00023 0.00144 0.00138 0.00135 0.00202 0.00196 0.00193 0.00150 0.00144 0.00141 -0.00097 -0.00088 -0.00086 -0.00067 -0.00058 -0.00056 -0.00079 -0.00070 -0.00068 -0.00002 -0.00010 -0.00008 -0.00014 -0.00021 -0.00020 -0.00011 -0.00019 -0.00017 -0.00029 -0.00027 -0.00027 -0.00020 -0.00018 -0.00018 -0.00024 -0.00022 -0.00023 2.80805 2.79485 1.94922 2.93086 2.93098 2.92607 2.09805 2.92352 2.10112 2.09586 2.92489 2.09185 2.10141 2.92855 2.10328 2.09853 2.92416 2.09753 2.09366 2.92218 2.09379 2.09752 2.09340 2.09822 2.93807 2.09613 2.08890 2.09353 2.09099 2.91390 2.11593 2.09589 2.92110 2.09265 2.10001 2.91745 2.09659 2.09642 2.08930 2.09093 2.09062 2.04030 1.93984 1.94736 1.92280 1.92632 1.89945 1.96250 1.87600 1.87449 1.96296 1.90202 1.91344 1.90272 1.91986 1.85986 1.95536 1.92164 1.90171 1.90812 1.90696 1.86792 2.01953 1.89991 1.90750 1.88799 1.88963 1.85209 1.94000 1.90579 1.92286 1.90321 1.92568 1.86454 1.94739 1.92137 1.90217 1.92400 1.90338 1.86340 1.93550 1.92589 1.90473 1.92578 1.90528 1.86510 1.91362 1.99117 1.85380 1.92537 1.89491 1.88125 1.94445 1.92931 1.93841 1.88678 1.88100 1.88161 1.93832 1.98488 1.87743 1.89653 1.90669 1.85708 1.97205 1.89567 1.90808 1.92204 1.90437 1.85814 1.96929 1.90938 1.90525 1.91133 1.91055 1.85452 1.94583 1.93710 1.93669 1.88166 1.88195 1.87787 2.95437 -1.15959 0.91014 -1.06569 1.10353 -3.10993 -3.00050 1.13696 -0.91487 1.02312 -1.12260 3.10875 0.95006 -1.16190 3.09187 3.12762 1.01566 -1.01375 -1.10266 3.06857 1.03916 -0.94567 -3.07309 1.16650 -3.10234 1.05343 -0.99016 1.12148 -1.00594 -3.04953 3.02962 0.89992 -1.11574 -1.09887 3.05462 1.03896 0.96139 -1.16830 3.09922 -0.96783 1.13258 -3.10799 1.14372 -3.03905 -0.99644 -3.10603 -1.00562 1.03699 0.96793 3.10997 -1.13498 3.10307 -1.03808 1.00016 -1.14121 1.00083 3.03907 -0.99858 3.07755 1.01969 1.13746 -1.06960 -3.12746 3.13734 0.93028 -1.12758 0.96122 3.10052 -1.13825 -1.14071 0.99858 3.04300 3.09975 -1.04413 1.00028 -0.96532 -3.10469 1.13382 -3.10585 1.03797 -1.00671 1.13687 -1.00249 -3.04717 0.96227 -1.13600 3.05938 3.12519 1.02691 -1.06090 -1.09176 3.09315 1.00534 3.13787 0.99986 -1.02100 -0.94950 -3.08751 1.17482 1.06981 -1.06819 -3.08905 -3.13892 1.01198 -1.01058 -1.01570 3.13520 1.11263 1.01786 -1.11443 -3.13699 3.13887 -1.04633 1.04079 -1.01313 1.08486 -3.11121 1.01352 3.11151 -1.08456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.054746 0.013688 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -6.466461e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 11 29 3 4 5 15 6 16 17 7 18 19 9 20 21 8 22 23 8 24 25 26 27 10 28 30 31 32 12 33 34 13 35 36 14 37 38 39 40 41 1.486 1.479 1.0315 1.551 1.551 1.5484 1.1103 1.5471 1.1119 1.1091 1.5478 1.107 1.112 1.5498 1.113 1.1105 1.5474 1.11 1.1079 1.5464 1.108 1.11 1.1078 1.1103 1.5547 1.1092 1.1054 1.1079 1.1065 1.5419 1.1197 1.1091 1.5458 1.1074 1.1113 1.5439 1.1095 1.1094 1.1056 1.1065 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 3 3 3 4 4 5 2 2 2 6 6 16 2 2 2 7 7 18 2 2 2 9 9 20 3 3 3 8 8 22 4 4 4 8 8 24 6 6 6 7 7 26 1 1 1 5 5 10 9 9 9 30 30 31 1 1 1 12 12 33 11 11 11 13 13 35 12 12 12 14 14 37 13 13 13 39 39 40 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 11 29 29 4 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 5 10 28 10 28 28 30 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 116.9075 111.1336 111.5659 110.1536 110.4036 108.8153 112.4277 107.5307 107.3679 112.459 108.9895 109.6278 109.0255 109.9942 106.5635 112.0317 110.1155 108.9533 109.3447 109.2525 107.0093 115.666 108.873 109.3029 108.1535 108.301 106.1244 111.1654 109.1876 110.1741 109.0444 110.3261 106.8315 111.5606 110.0857 108.9933 110.2388 109.0626 106.7672 110.9045 110.3455 109.1291 110.3375 109.1621 106.8614 109.6137 114.0758 106.217 110.3308 108.5828 107.7979 111.4078 110.537 111.0681 108.1047 107.7748 107.8062 111.0502 113.7203 107.5781 108.6549 109.2509 106.4099 112.992 108.6177 109.3224 110.1259 109.1075 106.4641 112.8299 109.3968 109.1641 109.5097 109.4693 106.2572 111.4878 110.988 110.964 107.8107 107.8288 107.5941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 29 29 29 9 9 9 29 29 29 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 5 5 5 28 28 28 1 1 1 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 10 28 5 10 28 12 33 34 12 33 34 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 1 10 28 1 10 28 1 10 28 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 30 31 32 30 31 32 30 31 32 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 39 40 41 39 40 41 39 40 169.1995 -66.5225 52.0724 -61.1512 63.1268 -178.2784 -172.0856 64.994 -52.5797 58.4698 -64.4506 177.9757 54.4584 -66.5588 177.158 179.217 58.1997 -58.0835 -63.1888 175.7939 59.5108 -54.237 -176.1595 66.7649 -177.8262 60.2514 -56.8243 64.2019 -57.7206 -174.7962 172.9293 50.9522 -64.561 -63.6209 174.4019 58.8887 54.4472 -67.53 176.9568 -55.445 64.9011 -178.0669 65.5516 -174.1022 -57.0703 -177.9382 -57.592 59.44 55.4885 178.2085 -65.002 177.851 -59.429 57.3604 -65.3404 57.3796 174.1691 -57.6571 175.9099 57.9751 64.7031 -61.7298 -179.6647 179.3034 52.8704 -65.0644 55.0537 177.6303 -65.2369 -65.3771 57.1995 174.3323 177.5878 -59.8356 57.2972 -55.2978 -177.8791 64.9732 -177.9302 59.4886 -57.6591 65.1521 -57.4291 -174.5768 55.0516 -65.1674 175.2117 178.9444 58.7255 -60.8955 -62.6392 177.1418 57.5209 179.8422 57.3381 -58.4496 -54.3638 -176.8679 67.3443 61.341 -61.1631 -176.9508 -179.8456 57.9879 -57.8974 -58.1875 179.6461 63.7607 58.3253 -63.8411 -179.7265 179.8603 -59.9345 59.6484 -58.0367 62.1684 -178.2486 58.0843 178.2895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,10,13,12,8,6,7,3,4,11,5,9,2,1/E:(6,7)(8,9)/rA:41NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s11;s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061936 0.000000 4.307649 1.543468 0.000000 3.948192 1.542693 2.529175 0.000000 2.464809 1.542187 2.529671 2.544911 0.000000 5.327556 2.537508 1.535087 2.958632 3.897432 0.000000 5.039752 2.537079 2.960256 1.534729 3.907249 2.531407 0.000000 5.875065 2.973607 2.535693 2.533876 4.396493 1.535303 1.535321 0.000000 1.493600 2.567369 3.905493 3.174172 1.545740 5.092402 4.554575 5.423079 0.000000 2.534997 3.901875 5.056032 4.419458 2.526577 6.391724 5.900096 6.721960 1.540752 0.000000 1.494839 4.342225 5.695588 4.920308 3.823736 6.578157 5.917385 6.963747 2.497744 3.116372 0.000000 2.470241 5.239838 6.420447 5.982566 4.922721 7.147678 6.754788 7.695413 3.832220 4.486536 1.537440 0.000000 3.838274 6.577782 7.840334 7.117361 6.278085 8.487895 7.822316 8.897812 5.028597 5.507014 2.533689 1.534057 0.000000 5.001113 7.636455 8.759986 8.286243 7.445789 9.294067 8.846340 9.817903 6.333776 6.862015 3.894986 2.531662 1.527060 0.000000 2.625695 1.119633 2.175564 2.174998 2.172556 2.784138 2.782766 3.345720 2.699767 4.192556 3.796460 4.451288 5.785660 6.733386 0.000000 4.947794 2.184471 1.105626 2.813754 2.754931 2.174211 3.381917 2.826413 4.255675 5.166743 6.353417 7.226744 8.641361 9.643727 3.097275 0.000000 4.264325 2.183531 1.105144 3.491502 2.762084 2.172909 3.962539 3.490700 4.111931 5.168524 5.714198 6.263085 7.753317 8.555115 2.504169 1.768855 0.000000 3.614147 2.180308 3.490512 1.106069 2.781426 3.962289 2.175095 3.491369 2.828216 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4.085398 5.203765 1.122356 2.176910 2.665455 4.093478 5.081637 6.468692 2.839565 4.560684 4.663124 2.067761 3.186988 3.099447 2.609820 5.317734 6.192151 4.574085 4.184594 6.127564 5.542430 0.000000 1.024178 3.502270 4.482180 4.638692 2.721043 5.608302 5.732963 6.373704 2.084745 2.730793 2.082518 2.640624 4.095232 5.082293 3.110858 5.096261 4.190430 4.468278 5.241638 2.478161 3.660680 5.422254 6.418343 6.604019 5.556525 7.246679 6.906005 2.984901 0.000000 2.802210 4.736194 6.004003 5.134770 3.493311 7.264372 6.562821 7.529670 2.193373 1.094725 2.818552 4.189878 4.953459 6.361482 4.863346 6.190717 6.120169 4.561240 5.310709 3.842110 3.682192 7.409053 8.153604 7.063826 6.680829 8.519174 7.759920 2.536767 3.063880 0.000000 2.844325 4.276808 5.194359 5.071736 2.782432 6.629249 6.533011 7.169881 2.198397 1.094323 3.575226 4.714323 5.828316 7.054506 4.561205 5.272256 5.091022 4.868927 5.146977 2.678234 2.912829 6.862878 7.356484 7.208131 6.763168 8.217417 7.323985 3.106243 2.625777 1.765317 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1.109137 2.180672 2.776401 3.976968 6.913091 5.839397 5.274670 6.632074 4.995725 5.964827 5.907757 7.440142 7.005134 5.568697 7.665452 7.949432 4.286042 2.898235 4.927159 5.288652 6.026776 3.099354 2.537593 0.000000 2.736271 5.577031 6.601907 6.532194 5.094379 7.439913 7.376179 8.167834 4.134517 4.594069 2.184650 1.106234 2.177035 2.760383 4.840742 7.379426 6.268846 6.138361 7.314918 4.926771 6.053659 6.958798 8.280192 8.181895 6.885269 8.867196 8.884262 4.650196 2.469799 4.354116 4.560755 5.678602 2.550749 3.104080 1.763825 0.000000 4.159877 7.071409 8.380078 7.588326 6.552528 9.165745 8.445355 9.557054 5.181521 5.347892 2.763602 2.177831 1.107549 2.167494 6.403577 9.088655 8.293669 6.859654 8.329676 6.711352 7.346283 8.727879 10.136464 9.002731 7.922192 10.227932 10.247013 5.265379 4.352199 4.622420 5.638341 6.287475 2.544938 3.089370 3.098643 2.548899 0.000000 4.120763 6.573929 7.916859 6.883790 6.429830 8.443893 7.480983 8.672133 5.152536 5.751323 2.766940 2.176052 1.108003 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15944 0.83088 0.83767 0.79188 0.95925 1.14154 0.92306 0.16944 0.36024 0.11607 1.17431 0.81411 0.72240 0.54326 0.88095 0.88104 0.85760 0.00323 0.05725 -0.01402 1.17429 0.81419 0.72257 0.63039 0.88538 0.87904 0.89894 0.13998 0.12553 0.19320 1.17429 0.81420 0.72321 0.62258 0.90180 0.88020 0.88209 0.17983 0.13172 0.14482 1.17431 0.81405 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0.28316 0.51095 0.26077 0.51665 0.26249 0.51530 0.27501 0.51473 0.26298 0.51705 0.30705 0.51463 0.28441 0.51106 0.27695 0.51500 0.30535 0.51487 0.29281 0.51437 0.29092 0.51563 0.26636 0.51509 0.27285 0.51473 0.27055 -0.7985 -0.7903 -0.0896 1.1270 -90.0510 -90.5111 -90.0043 0.2614 -0.5359 -1.0316 0.1378 -0.3223 0.1845 0.2614 -0.5359 -1.0316 12.3256 5.5419 4.1064 6.9692 -5.5981 -1.5106 3.0976 -2.2898 1.9240 4.6819 -5576.8157 -1237.9693 -531.8252 15.0275 105.8883 6.4641 -59.1442 90.0182 -66.8864 -1137.0807 -1016.0242 -292.3210 -29.3892 29.2766 7.2237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,10,13,12,8,6,7,3,4,11,5,9,2,1/E:(6,7)(8,9)/rA:41NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s11;s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.034962 0.000000 4.400059 1.550965 0.000000 3.738020 1.551031 2.543389 0.000000 2.481149 1.548367 2.545069 2.575968 0.000000 5.413925 2.575320 1.547087 2.984460 3.935938 0.000000 4.887051 2.569521 2.973935 1.547793 3.952516 2.548204 0.000000 5.834332 3.011834 2.552749 2.558558 4.438810 1.547368 1.546412 0.000000 1.486020 2.622560 3.964069 3.182889 1.549755 5.192704 4.619858 5.491833 0.000000 2.551561 3.968965 5.087621 4.555078 2.548180 6.472335 6.059804 6.838873 1.554735 0.000000 1.479008 4.350849 5.795555 4.727643 3.848601 6.690772 5.785990 6.938071 2.526853 3.169315 0.000000 2.490654 5.131717 6.470111 5.571061 4.938763 7.140017 6.332602 7.460913 3.863076 4.604355 1.541948 0.000000 3.876142 6.559748 7.952227 6.810731 6.330853 8.575360 7.524682 8.766935 5.094939 5.628242 2.574680 1.545762 0.000000 5.064494 7.550835 8.836259 7.851705 7.500482 9.289780 8.354892 9.535958 6.411575 7.032872 3.952896 2.573855 1.543856 0.000000 2.626137 1.110268 2.179205 2.162365 2.157883 2.836107 2.817583 3.396614 2.803653 4.256130 3.874767 4.364894 5.828839 6.677742 0.000000 5.004787 2.182664 1.111873 2.827732 2.760159 2.179736 3.390442 2.832632 4.255594 5.168401 6.394988 7.249682 8.702097 9.693222 3.093615 0.000000 4.472347 2.188872 1.109077 3.505857 2.768085 2.190184 3.981035 3.514199 4.192276 5.159623 5.927344 6.506655 8.038164 8.853520 2.507462 1.780281 0.000000 3.295056 2.193664 3.507470 1.107006 2.831154 3.985517 2.180886 3.510829 2.850565 4.242820 3.998329 4.884309 5.985575 7.091011 2.482235 3.842302 4.352089 0.000000 4.404091 2.182374 2.829072 1.112040 2.787822 3.402344 2.183430 2.841606 3.500600 4.616787 5.396568 6.420084 7.621080 8.761013 3.080952 2.659215 3.838530 1.783905 0.000000 2.747801 2.179693 2.700273 3.524307 1.112986 4.168589 4.742203 5.001425 2.171470 2.778646 4.183783 5.126683 6.579314 7.659318 2.528967 2.984110 2.455183 3.859728 3.775251 0.000000 3.430653 2.183430 2.816989 2.808411 1.110481 4.242366 4.233561 4.590409 2.171568 2.707085 4.674565 5.901133 7.218369 8.466226 3.080213 2.572414 3.166440 3.170007 2.560249 1.777192 0.000000 5.267378 2.854934 2.180432 3.395048 4.269176 1.109970 2.825403 2.178818 5.356606 6.721108 6.467981 6.681812 8.103826 8.662034 2.665680 3.093326 2.502653 4.215373 4.082143 4.408057 4.816249 0.000000 6.379055 3.531897 2.191628 3.990349 4.732789 1.107922 3.512210 2.193821 6.104413 7.278316 7.706815 8.148056 9.608505 10.288851 3.845183 2.499904 2.528694 5.035175 4.230107 4.815845 4.913760 1.780927 0.000000 5.606640 3.527259 3.981607 2.191162 4.760107 3.511858 1.107984 2.191909 5.261920 6.647392 6.333269 6.913240 7.962167 8.811132 3.822925 4.220323 5.031421 2.516990 2.504817 5.654412 4.905425 3.835029 4.358691 0.000000 4.697516 2.845653 3.382252 2.178522 4.281251 2.823542 1.109966 2.178213 4.776410 6.304971 5.482890 5.770758 6.931773 7.605648 2.640921 4.069231 4.210019 2.487764 3.094332 4.970391 4.804841 2.647206 3.835376 1.780231 0.000000 6.708540 4.018772 3.515742 3.520027 5.496541 2.193967 2.193022 1.107786 6.494925 7.887809 7.738848 8.112912 9.368065 10.011216 4.225227 3.842627 4.358601 4.350890 3.850281 6.022097 5.694359 2.502931 2.538498 2.533984 2.503682 0.000000 6.346265 3.417309 2.830903 2.836099 4.621150 2.180183 2.179773 1.110327 5.753161 6.957014 7.481282 8.176405 9.477074 10.356034 4.075363 2.657676 3.839880 3.839421 2.667275 5.227827 4.501492 3.091956 2.504815 2.505460 3.091865 1.781448 0.000000 2.087894 2.849863 4.302887 2.820944 2.174334 5.359739 4.257009 5.339599 1.109222 2.168369 2.687721 4.070620 5.125867 6.498556 3.117614 4.520689 4.776478 2.200930 3.063231 3.083871 2.520622 5.580194 6.334889 4.693508 4.481701 6.309998 5.548493 0.000000 1.031498 3.350258 4.469809 4.376690 2.712369 5.541486 5.463817 6.213203 2.092258 2.813690 2.091169 2.713860 4.160708 5.187735 2.855094 5.128332 4.283556 4.125543 5.041525 2.542739 3.714555 5.321521 6.411809 6.298795 5.233280 7.077961 6.755824 2.967755 0.000000 2.806509 4.816461 6.058754 5.250946 3.520635 7.373684 6.722579 7.655470 2.212179 1.105410 2.868735 4.317800 5.080923 6.547373 4.964387 6.199407 6.154020 4.735160 5.370943 3.785858 3.742455 7.545335 8.237896 7.226561 6.880574 8.670462 7.820490 2.540252 3.150124 0.000000 2.869712 4.272886 5.175153 5.162611 2.789668 6.629909 6.618234 7.226783 2.202960 1.107854 3.628683 4.872378 5.970288 7.269594 4.490097 5.284435 5.010201 5.005909 5.268559 2.559088 3.024556 6.834731 7.341030 7.327027 6.819050 8.275866 7.373270 3.096746 2.717422 1.791756 0.000000 3.499424 4.252160 5.233972 4.653623 2.814797 6.649553 6.200306 6.903510 2.208714 1.106514 4.135915 5.621128 6.600036 8.042526 4.783379 5.079723 5.408252 4.429097 4.447011 3.170509 2.512485 7.066804 7.389942 6.693534 6.625237 7.986489 6.844373 2.502313 3.830009 1.786925 1.789257 0.000000 2.184860 5.139260 6.542964 5.572525 4.346028 7.577172 6.753205 7.871567 2.903190 2.959940 1.119716 2.176211 2.767791 4.216037 4.781624 7.043958 6.598939 4.853138 6.106832 4.570620 5.046108 7.416796 8.555928 7.283049 6.533674 8.726472 8.335225 3.151597 2.540166 2.335488 3.338501 3.938639 0.000000 2.099610 4.430881 5.962892 4.429917 4.071006 6.760524 5.450961 6.756539 2.711760 3.463905 1.109097 2.176099 2.828286 4.256999 4.072479 6.491155 6.289563 3.517227 5.045569 4.660260 4.762351 6.610393 7.824316 5.821532 5.200252 7.530100 7.250266 2.397650 2.979117 3.110307 4.188233 4.233207 1.784807 0.000000 2.707777 4.767733 6.056436 5.106612 4.916514 6.511488 5.634104 6.765419 4.073039 5.116529 2.166607 1.107389 2.189445 2.815261 3.883241 6.919667 6.169327 4.463097 6.064819 5.182635 5.921410 5.962091 7.534116 6.207482 4.943668 7.314809 7.568211 4.179041 3.016435 5.001085 5.437302 6.072239 3.086920 2.500112 0.000000 2.729131 5.365504 6.549930 6.075668 5.091023 7.274125 6.847028 7.811397 4.171493 4.776335 2.178659 1.111294 2.179213 2.801959 4.544873 7.369622 6.397012 5.543194 6.930075 5.034792 6.105109 6.757458 8.205620 7.551498 6.272970 8.472226 8.550097 4.636923 2.513592 4.569487 4.787998 5.859732 2.551696 3.092945 1.777314 0.000000 4.173144 7.077742 8.476372 7.403504 6.614084 9.249769 8.273949 9.497371 5.269824 5.491660 2.804993 2.181608 1.109467 2.181395 6.437377 9.154244 8.503789 6.576873 8.121156 6.793459 7.435205 8.845504 10.264905 8.725689 7.773109 10.174969 10.139362 5.372672 4.369595 4.788610 5.768146 6.458862 2.533687 3.168960 3.101723 2.533408 0.000000 4.167071 6.646590 8.111921 6.642123 6.491283 8.673235 7.312068 8.668062 5.201869 5.798788 2.800587 2.178525 1.109377 2.180806 5.998084 8.807535 8.344238 5.706434 7.407858 6.913775 7.296268 8.263257 9.747068 7.602267 6.755098 9.243494 9.337517 4.992732 4.683945 5.209336 6.325834 6.661802 3.075229 2.599279 2.542507 3.093738 1.775040 0.000000 6.005597 8.546939 9.873100 8.756827 8.457598 10.323929 9.258153 10.497770 7.282981 7.807035 4.772134 3.537613 2.203718 1.105616 7.707732 10.704672 9.922576 7.930327 9.634250 8.654968 9.382897 9.709317 11.338756 9.636386 8.516924 10.957091 11.301792 7.292786 6.177866 7.210037 8.085874 8.785339 4.893758 4.952945 3.831703 3.818135 2.528325 2.527955 0.000000 5.226517 7.752602 8.936731 8.254959 7.643115 9.433203 8.786796 9.850070 6.641156 7.183803 4.277683 2.841376 2.198068 1.106486 6.837775 9.825138 8.816157 7.595236 9.178824 7.640971 8.650396 8.759593 10.374831 9.353248 8.027678 10.340265 10.691527 6.903661 5.128549 6.749534 7.251842 8.247529 4.453740 4.821583 3.176078 2.615767 2.547824 3.107591 1.787478 0.000000 5.221121 7.358311 8.589464 7.574915 7.535920 8.865014 7.881743 9.047961 6.586361 7.421825 4.274125 2.838699 2.197636 1.106317 6.423146 9.500605 8.661244 6.850133 8.549741 7.748322 8.529922 8.167632 9.859557 8.308116 7.040139 9.419322 9.929347 6.609740 5.400081 7.055161 7.704757 8.407488 4.783736 4.464868 2.629110 3.164467 3.107675 2.546452 1.787547 1.785576 0.000000 0.9016648 0.2580410 0.2208302 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= 188 188 188 188 188 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 9591 NPrTT= 46735 LenC2= 8660 LenP2D= 27702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.66D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -565.108262239384 -565.229568239905 -0.121306000521 -565.523283976870 -0.293715736964 -565.524265882177 -0.000981905307 -565.527297011898 -0.003031129722 -565.527352980211 -0.000055968313 -565.527362888364 -0.000009908153 -565.527588482900 -0.000225594536 -565.527589107082 -0.000000624182 -565.527589097613 0.000000009469 -565.527589147147 -0.000000049534 -565.527589147585 -0.000000000438 -565.527589147620 -0.000000000035 -565.527589147638 -0.000000000017 -565.527589148 14 5.626376795676e+02 -3.182195824826e+03 1.118794804235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739278. IVT= 133868 IEndB= 133868 NGot= 939524096 MDV= 760492159 LenX= 760492159 LenY= 760454082 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14160673e-01 -3.10921551e-01 -3.52594569e-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 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 1 1 1 1 1 1 1 1 1 1 -0.003215024 0.002433235 -0.019517206 0.000202951 -0.004037863 0.003761169 -0.002863576 0.003120663 0.002047086 -0.005360760 0.002684534 -0.000780779 -0.001795271 0.005485980 -0.003702230 0.005876743 0.000721340 0.005809496 0.001624036 0.002804715 -0.007336192 0.003350915 0.005136762 -0.000174813 0.003508675 -0.001741603 0.005175820 -0.002015165 0.000677847 -0.005673360 0.010562354 0.005296788 0.009233699 0.002081536 0.001013862 -0.006589063 -0.001595317 -0.000119471 -0.000176854 -0.005066389 0.002893619 -0.001118257 0.002632483 -0.005306475 -0.001502120 0.001915624 -0.002276822 -0.002117210 -0.001651863 -0.000661937 0.001959057 -0.000231961 0.000823647 -0.001468009 0.002792247 -0.002649043 0.000652335 -0.003330778 -0.000444627 0.002717840 0.002029409 -0.000705884 -0.002358650 -0.001883345 0.000806847 -0.000599183 0.001928359 0.000425450 0.001316921 0.000909052 0.000691599 -0.002012804 -0.001098843 0.000548882 0.001644507 0.000994640 0.001799028 -0.000098563 0.000526680 -0.002444672 -0.000485930 -0.002273465 -0.002954517 0.008424097 -0.000291924 -0.003460917 0.006408905 -0.006616105 -0.000338451 -0.003252669 0.000302539 -0.002325222 0.008588259 0.004998695 -0.003586278 -0.004705135 -0.003334641 -0.001713011 0.000009798 -0.000270493 -0.000713585 0.002720317 0.000526132 -0.000924796 -0.002247699 -0.001449115 -0.003107642 0.001223495 -0.000194337 -0.001389858 0.000133229 0.001252748 0.000317376 -0.000193742 -0.006098562 0.002371066 -0.002507682 -0.001336140 -0.004139504 0.005351976 0.003957256 0.004988939 0.001440144 0.019517206 0.003767494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -565.531137851992 -565.531140302523 -0.000002450531 -565.531751755394 -0.000611452871 -565.531754153098 -0.000002397703 -565.531754156026 -0.000000002928 -565.531754181896 -0.000000025870 -565.531754184774 -0.000000002878 -565.531754184882 -0.000000000108 -565.531754184906 -0.000000000023 -565.531754185 9 5.622992916331e+02 -3.174996376249e+03 1.115396163304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739278. IVT= 133868 IEndB= 133868 NGot= 939524096 MDV= 760492159 LenX= 760492159 LenY= 760454082 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -13.967264 -9.917008 -9.908934 -9.887524 -9.883000 -9.878935 -9.878633 -9.878085 -9.877620 -9.877507 -9.876930 -9.875416 -9.875344 -9.873729 -0.811981 -0.739639 -0.711416 -0.686645 -0.656075 -0.651511 -0.624996 -0.593694 -0.551178 -0.534747 -0.522157 -0.513833 -0.498536 -0.476416 -0.421294 -0.413200 -0.409815 -0.397603 -0.379975 -0.376737 -0.371835 -0.365959 -0.361836 -0.350985 -0.344576 -0.331001 -0.326124 -0.318284 -0.316014 -0.305375 -0.300534 -0.293213 -0.284512 -0.282773 -0.280917 -0.277351 -0.272508 -0.268184 -0.255049 -0.241477 -0.237274 -0.157142 0.071920 0.090743 0.093481 0.095560 0.101291 0.110000 0.112791 0.117872 0.121193 0.127524 0.134486 0.142308 0.144927 0.149377 0.152325 0.157270 0.160632 0.166484 0.169207 0.176355 0.177406 0.181940 0.185709 0.193285 0.199455 0.200491 0.201489 0.208177 0.209774 0.210986 0.216655 0.218998 0.228462 0.230435 0.235170 0.244027 0.246875 0.248432 0.249896 0.266659 0.269630 0.280604 0.287077 0.293346 0.303999 0.309112 0.312548 0.314574 0.319927 0.329075 0.331072 0.341346 0.361721 0.364766 0.372787 0.379358 0.381386 0.389281 0.395768 0.407449 0.416832 0.435866 0.442225 0.451399 0.460602 0.474360 0.485765 0.492892 0.499817 0.506045 0.511769 0.523481 0.536539 0.552140 0.578724 0.605179 0.647273 0.682984 0.729042 0.746861 0.773279 0.797406 0.823676 0.854800 0.860530 0.871238 0.910177 0.945388 0.957257 0.962940 0.972102 0.982085 0.993300 1.009271 1.015910 1.020189 1.037843 1.045282 1.063725 1.073238 1.084594 1.085723 1.105838 1.109305 1.117329 1.125424 1.146799 1.153988 1.166424 1.182057 1.185684 1.200028 1.204597 1.212019 1.234973 1.252922 1.283751 1.311430 1.350936 1.406251 1.419004 1.465354 1.534672 1.595595 22.471078 22.513496 22.565728 22.599983 22.614131 22.624391 22.650445 22.665874 22.676178 22.684787 22.695695 22.703802 22.723171 31.540396 22.048648 15.960013 15.959110 15.959102 15.957768 15.956961 15.958414 15.957773 15.958955 15.958167 15.958278 15.956415 15.957757 15.957790 1.704420 1.300575 1.347823 1.412872 1.408963 1.397427 1.460745 1.415767 1.465623 1.311870 1.376107 1.256412 1.333162 1.073530 1.060152 1.005413 0.907341 1.107266 1.002085 1.052568 0.987730 1.080166 1.041210 1.098861 1.135801 1.103548 1.160360 1.202909 1.146247 1.210989 1.126939 1.291485 1.175153 1.122772 1.199817 1.239444 1.067153 1.307402 1.085897 1.388249 1.368999 1.703242 1.121717 0.969106 1.138816 1.059295 1.056832 1.025046 1.036204 1.035004 1.100161 1.223838 1.010416 1.092938 1.075990 0.990102 1.025616 1.042958 1.157133 1.071668 1.248395 1.239103 1.229310 0.834627 1.411073 1.064845 1.247483 1.237558 1.276802 1.220166 1.326852 1.284553 1.253842 1.282251 1.144419 1.225940 1.387754 1.646868 1.554440 1.413746 1.195261 1.420487 1.442192 1.275253 1.308633 1.554602 1.292634 1.119904 1.490358 1.446156 1.594245 1.782200 1.495178 1.584514 1.547717 1.437396 1.736687 1.455623 1.917853 1.373863 1.669827 2.243200 2.126380 2.187841 1.920017 2.198982 1.758192 2.261514 2.561478 2.366908 2.240819 2.180492 2.428583 2.309382 2.299975 2.333897 2.059537 1.765427 2.039129 1.960942 1.611499 1.795372 2.310136 2.310243 2.472241 2.797721 3.044579 2.743828 3.010993 2.954478 3.039663 3.024387 3.074204 3.022484 3.064190 2.623775 2.848672 2.824408 2.968036 2.870114 2.818316 2.779669 2.614228 2.600233 2.668568 2.626325 2.590060 2.640358 2.707843 2.706565 2.677994 2.650448 2.645852 2.608918 2.731188 2.700794 2.672106 2.653970 2.677416 2.716284 2.862269 2.820992 2.847580 2.876726 3.035312 3.532784 57.418876 57.415571 57.416262 57.405768 57.411695 57.409964 57.386486 57.392377 57.373553 57.364782 57.394009 57.386744 57.381976 80.072671 5.622992916331D+02 PT4095.900S 2017-12-20T01:40:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H H H H H H H H -0.289468 0.079879 -0.463515 -0.454736 -0.531619 -0.409634 -0.410463 -0.388357 -0.051005 -0.745671 -0.360160 -0.370751 -0.345516 -0.703844 0.231715 0.190430 0.196650 0.192845 0.191029 0.197513 0.194206 0.196123 0.193639 0.194111 0.196179 0.197187 0.189362 0.202426 0.228282 0.220858 0.209684 0.222290 0.175904 0.200959 0.211985 0.179656 0.192325 0.194714 0.218014 0.212057 0.214716 0.00000 -9.87893 -9.87863 -9.87809 -9.87762 -9.87751 -9.87693 -9.87542 -9.87534 -9.87373 -0.81198 -0.73964 -0.71142 -0.68664 -0.65607 -0.65151 -0.62500 -0.59369 -0.55118 -0.53475 -0.52216 -0.51383 -0.49854 -0.47642 -0.42129 -0.41320 -0.40981 -0.39760 -0.37998 -0.37674 -0.37183 -0.36596 -0.36184 -0.35098 -0.34458 -0.33100 -0.32612 -0.31828 -0.31601 -0.30538 -0.30053 -0.29321 -0.28451 -0.28277 -0.28092 -0.27735 -0.27251 -0.26818 -0.25505 -0.24148 -0.23727 -0.15714 0.07192 0.09074 0.09348 0.09556 0.10129 0.11000 0.11279 0.11787 0.12119 0.12752 0.13449 0.14231 0.14493 0.14938 0.15232 0.15727 0.16063 0.16648 0.16921 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1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15935 0.83099 0.83011 0.77715 0.96717 1.15539 0.92175 0.16982 0.38447 0.10780 1.17432 0.81412 0.72255 0.54835 0.87743 0.87302 0.86461 -0.00606 0.03281 0.02494 1.17431 0.81420 0.72154 0.63865 0.87633 0.87389 0.90154 0.12373 0.12277 0.20020 1.17430 0.81421 0.72234 0.63551 0.90550 0.87208 0.87668 0.19378 0.11372 0.15129 1.17432 0.81407 0.72207 0.67251 0.87021 0.88186 0.89851 0.13145 0.13581 0.20514 1.17431 0.81424 0.72243 0.62834 0.90430 0.87229 0.87423 0.17054 0.11776 0.12421 1.17431 0.81424 0.72254 0.63002 0.87129 0.87623 0.90360 0.10463 0.14101 0.16725 1.17431 0.81428 0.72392 0.62068 0.87682 0.90916 0.86373 0.13754 0.17479 0.08674 1.17439 0.81411 0.72988 0.55429 0.84226 0.84210 0.89071 0.00966 0.05268 0.14798 1.17427 0.81427 0.72451 0.69520 0.91450 0.87494 0.91181 0.22939 0.15453 0.23265 1.17434 0.81425 0.73170 0.61665 0.82408 0.90253 0.89685 0.06579 0.16130 0.16570 1.17431 0.81421 0.72546 0.61235 0.87605 0.89150 0.88546 0.08861 0.14756 0.14821 1.17431 0.81431 0.72448 0.60427 0.86886 0.88882 0.89240 0.09759 0.12309 0.15484 1.17426 0.81437 0.72512 0.68410 0.90660 0.89048 0.90178 0.20848 0.18291 0.20252 0.51300 0.26383 0.51319 0.30270 0.51550 0.29218 0.51695 0.27704 0.51313 0.30452 0.51292 0.29975 0.51292 0.29272 0.51358 0.29456 0.51536 0.29271 0.51533 0.29245 0.51327 0.29506 0.51554 0.28874 0.51341 0.30175 0.51935 0.27048 0.50619 0.26405 0.51194 0.26706 0.51004 0.28910 0.51006 0.27440 0.51413 0.31516 0.51593 0.28534 0.51190 0.27833 0.51306 0.31168 0.51394 0.29524 0.51379 0.29420 0.51138 0.27399 0.51089 0.28072 0.51080 0.27776 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 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 H H H H H H H H H H -0.304006 0.073930 -0.447153 -0.459426 -0.505974 -0.402657 -0.405113 -0.381953 -0.058052 -0.726063 -0.353198 -0.363720 -0.342982 -0.690618 0.223164 0.184112 0.192326 0.206009 0.182349 0.187335 0.194355 0.191863 0.191934 0.192218 0.191670 0.195726 0.184839 0.210170 0.229754 0.221005 0.200864 0.215536 0.170710 0.198726 0.209764 0.175261 0.190823 0.192011 0.214632 0.208386 0.211445 0.00000 -2.81163378e-01 -2.71724233e-01 3.01231145e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7146 -0.6907 0.0766 0.9968 -90.4442 -91.2349 -89.5352 0.1361 -0.7202 -0.7939 -0.0394 -0.8301 0.8696 0.1361 -0.7202 -0.7939 12.2757 8.0408 4.3510 8.6534 -3.3067 -1.6732 3.5731 -1.9679 1.0883 4.5763 -5381.8950 -1442.1066 -462.6354 26.4170 22.4765 21.3327 -42.3876 11.0920 -50.7615 -1145.3723 -973.2344 -312.5673 -20.9941 5.2807 9.6085 0 -565.5317542 4.587E-9 7.052E-6 -0.029316,-0.6171893,0.6465053,0.101215,-0.5354688,-0.5902385 C01 [X(C13H27N1)] -0.2811634 -0.2717242 0.0301231 @ -0.000012225 0.000003872 -0.000000666 -0.000009814 -0.000008653 0.000005367 0.000014163 -0.000004758 -0.000002664 -0.000004588 0.000002793 0.000001213 0.000007794 0.000007319 -0.000008993 0.000007151 -0.000000421 -0.000004248 -0.000020236 0.000001727 -0.000011956 0.000008969 -0.000003130 -0.000002594 0.000003646 -0.000007635 -0.000008692 -0.000004337 0.000004192 -0.000011080 0.000010062 -0.000001286 0.000008465 0.000005847 0.000001231 0.000012563 -0.000004268 0.000001761 0.000008871 -0.000000486 0.000000967 0.000017726 0.000003552 -0.000003144 0.000000536 0.000001266 -0.000004019 -0.000013670 0.000003299 -0.000006027 -0.000013728 0.000000788 0.000011426 -0.000006481 -0.000010537 0.000008990 -0.000001653 0.000000964 -0.000005499 -0.000009113 -0.000000505 0.000000107 -0.000011404 0.000004350 -0.000009413 -0.000004881 0.000002328 -0.000003943 -0.000007069 -0.000000626 0.000005461 0.000003632 0.000003567 -0.000001143 0.000006091 -0.000002078 -0.000000944 -0.000002217 -0.000003601 0.000004107 -0.000013137 -0.000003431 0.000003567 -0.000003584 0.000002333 -0.000005271 -0.000003778 0.000000250 0.000002803 -0.000005078 0.000001666 0.000000118 -0.000008421 -0.000005216 0.000003218 -0.000009037 -0.000003069 0.000001312 0.000000122 -0.000004249 0.000003679 0.000004955 -0.000000551 -0.000001374 0.000009312 0.000002720 -0.000003042 0.000005970 0.000000208 0.000001963 0.000011701 -0.000002382 0.000004339 0.000014006 0.000002114 0.000000900 0.000019796 0.000003864 -0.000003560 0.000014349 0.000001299 -0.000002590 0.000019467 170.14579999999995 AuxInfo=1/0/N:14,10,13,12,8,6,7,3,4,11,5,9,2,1/E:(6,7)(8,9)/rA:41NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s11;s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232618 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,10,13,12,8,6,7,3,4,11,5,9,2,1/E:(6,7)(8,9)/rA:41NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s11;s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31837.inp" -scrdir="/scratch/" chk=000232618-Freq.chk nprocshared=4 mem=3GB #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 000232618 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 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 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 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 (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| 0.000444 0.000109 0.090935 0.027033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.786078e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.7691540643 194 444 194 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 170.14579999999995 AuxInfo=1/0/N:14,10,13,12,8,6,7,3,4,11,5,9,2,1/E:(6,7)(8,9)/rA:41NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s11;s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.034963 0.000000 4.400059 1.550965 0.000000 3.738020 1.551031 2.543389 0.000000 2.481149 1.548367 2.545069 2.575968 0.000000 5.413926 2.575320 1.547087 2.984460 3.935938 0.000000 4.887051 2.569521 2.973935 1.547792 3.952515 2.548204 0.000000 5.834333 3.011834 2.552750 2.558558 4.438810 1.547368 1.546412 0.000000 1.486020 2.622560 3.964069 3.182889 1.549755 5.192704 4.619858 5.491833 0.000000 2.551561 3.968965 5.087621 4.555078 2.548181 6.472336 6.059804 6.838873 1.554735 0.000000 1.479008 4.350849 5.795555 4.727643 3.848600 6.690771 5.785990 6.938071 2.526853 3.169314 0.000000 2.490653 5.131717 6.470111 5.571060 4.938763 7.140017 6.332601 7.460913 3.863076 4.604355 1.541949 0.000000 3.876143 6.559749 7.952227 6.810731 6.330853 8.575360 7.524682 8.766936 5.094939 5.628243 2.574681 1.545763 0.000000 5.064494 7.550835 8.836259 7.851705 7.500482 9.289780 8.354892 9.535959 6.411576 7.032872 3.952896 2.573855 1.543856 0.000000 2.626137 1.110267 2.179204 2.162364 2.157882 2.836107 2.817583 3.396614 2.803652 4.256130 3.874766 4.364894 5.828839 6.677742 0.000000 5.004788 2.182664 1.111873 2.827732 2.760159 2.179736 3.390442 2.832632 4.255594 5.168401 6.394988 7.249681 8.702097 9.693222 3.093615 0.000000 4.472346 2.188872 1.109077 3.505857 2.768084 2.190185 3.981035 3.514199 4.192275 5.159623 5.927343 6.506655 8.038164 8.853520 2.507462 1.780281 0.000000 3.295056 2.193664 3.507471 1.107007 2.831154 3.985518 2.180886 3.510830 2.850565 4.242820 3.998329 4.884309 5.985576 7.091011 2.482235 3.842303 4.352090 0.000000 4.404091 2.182374 2.829072 1.112040 2.787821 3.402345 2.183429 2.841607 3.500600 4.616788 5.396567 6.420084 7.621080 8.761012 3.080951 2.659216 3.838530 1.783905 0.000000 2.747801 2.179694 2.700273 3.524307 1.112986 4.168589 4.742203 5.001425 2.171470 2.778646 4.183782 5.126683 6.579314 7.659318 2.528967 2.984110 2.455183 3.859728 3.775251 0.000000 3.430653 2.183430 2.816989 2.808411 1.110481 4.242366 4.233561 4.590409 2.171568 2.707086 4.674564 5.901133 7.218369 8.466226 3.080212 2.572413 3.166440 3.170006 2.560249 1.777192 0.000000 5.267378 2.854934 2.180432 3.395047 4.269176 1.109969 2.825403 2.178818 5.356606 6.721108 6.467981 6.681812 8.103826 8.662034 2.665680 3.093326 2.502653 4.215374 4.082143 4.408057 4.816248 0.000000 6.379056 3.531897 2.191628 3.990349 4.732789 1.107922 3.512210 2.193821 6.104413 7.278317 7.706815 8.148056 9.608506 10.288851 3.845183 2.499903 2.528695 5.035176 4.230107 4.815845 4.913759 1.780927 0.000000 5.606640 3.527259 3.981608 2.191162 4.760106 3.511858 1.107984 2.191909 5.261920 6.647392 6.333269 6.913239 7.962167 8.811132 3.822925 4.220323 5.031422 2.516990 2.504817 5.654412 4.905424 3.835029 4.358691 0.000000 4.697516 2.845653 3.382252 2.178522 4.281250 2.823541 1.109966 2.178213 4.776410 6.304971 5.482890 5.770758 6.931773 7.605648 2.640921 4.069231 4.210019 2.487765 3.094332 4.970391 4.804841 2.647206 3.835375 1.780231 0.000000 6.708541 4.018773 3.515743 3.520027 5.496541 2.193967 2.193023 1.107786 6.494926 7.887809 7.738849 8.112913 9.368066 10.011216 4.225228 3.842628 4.358602 4.350890 3.850281 6.022098 5.694359 2.502932 2.538499 2.533985 2.503682 0.000000 6.346265 3.417309 2.830903 2.836099 4.621150 2.180184 2.179773 1.110326 5.753161 6.957014 7.481282 8.176404 9.477074 10.356034 4.075363 2.657676 3.839880 3.839422 2.667275 5.227827 4.501492 3.091956 2.504815 2.505461 3.091865 1.781448 0.000000 2.087894 2.849864 4.302887 2.820944 2.174334 5.359739 4.257009 5.339599 1.109222 2.168370 2.687720 4.070619 5.125867 6.498555 3.117613 4.520690 4.776477 2.200930 3.063231 3.083871 2.520622 5.580194 6.334889 4.693508 4.481701 6.309998 5.548494 0.000000 1.031498 3.350258 4.469809 4.376690 2.712370 5.541487 5.463817 6.213203 2.092258 2.813690 2.091168 2.713860 4.160708 5.187735 2.855094 5.128332 4.283556 4.125543 5.041525 2.542739 3.714555 5.321521 6.411809 6.298795 5.233280 7.077961 6.755824 2.967754 0.000000 2.806509 4.816461 6.058754 5.250946 3.520635 7.373684 6.722579 7.655471 2.212179 1.105409 2.868736 4.317800 5.080924 6.547373 4.964387 6.199406 6.154020 4.735160 5.370943 3.785858 3.742455 7.545335 8.237896 7.226561 6.880574 8.670463 7.820490 2.540252 3.150124 0.000000 2.869712 4.272886 5.175152 5.162611 2.789669 6.629909 6.618234 7.226783 2.202960 1.107854 3.628683 4.872378 5.970288 7.269594 4.490097 5.284434 5.010200 5.005910 5.268559 2.559088 3.024556 6.834731 7.341029 7.327027 6.819050 8.275866 7.373270 3.096746 2.717422 1.791756 0.000000 3.499425 4.252161 5.233973 4.653624 2.814797 6.649554 6.200307 6.903510 2.208714 1.106513 4.135915 5.621128 6.600036 8.042527 4.783379 5.079723 5.408252 4.429097 4.447012 3.170510 2.512486 7.066804 7.389943 6.693534 6.625237 7.986490 6.844374 2.502314 3.830009 1.786924 1.789258 0.000000 2.184859 5.139261 6.542964 5.572525 4.346028 7.577172 6.753205 7.871567 2.903190 2.959941 1.119716 2.176211 2.767791 4.216037 4.781623 7.043958 6.598939 4.853138 6.106832 4.570620 5.046108 7.416796 8.555928 7.283049 6.533675 8.726472 8.335225 3.151597 2.540166 2.335489 3.338502 3.938639 0.000000 2.099610 4.430881 5.962891 4.429916 4.071005 6.760524 5.450961 6.756540 2.711760 3.463905 1.109097 2.176099 2.828286 4.256999 4.072478 6.491154 6.289562 3.517227 5.045568 4.660260 4.762350 6.610393 7.824315 5.821531 5.200252 7.530100 7.250266 2.397650 2.979117 3.110308 4.188233 4.233207 1.784807 0.000000 2.707776 4.767732 6.056435 5.106612 4.916514 6.511488 5.634103 6.765419 4.073038 5.116529 2.166607 1.107389 2.189446 2.815261 3.883241 6.919666 6.169326 4.463097 6.064818 5.182634 5.921409 5.962090 7.534116 6.207481 4.943668 7.314809 7.568211 4.179041 3.016434 5.001085 5.437302 6.072239 3.086920 2.500112 0.000000 2.729131 5.365504 6.549929 6.075668 5.091023 7.274124 6.847028 7.811397 4.171493 4.776335 2.178658 1.111294 2.179213 2.801959 4.544873 7.369622 6.397011 5.543194 6.930075 5.034791 6.105109 6.757458 8.205620 7.551498 6.272970 8.472227 8.550096 4.636922 2.513592 4.569487 4.787997 5.859731 2.551695 3.092945 1.777314 0.000000 4.173143 7.077742 8.476371 7.403504 6.614084 9.249768 8.273949 9.497371 5.269823 5.491659 2.804993 2.181608 1.109467 2.181396 6.437377 9.154244 8.503789 6.576872 8.121155 6.793459 7.435204 8.845504 10.264905 8.725689 7.773109 10.174969 10.139361 5.372671 4.369595 4.788610 5.768146 6.458861 2.533686 3.168960 3.101723 2.533408 0.000000 4.167071 6.646589 8.111920 6.642122 6.491283 8.673235 7.312067 8.668062 5.201869 5.798787 2.800587 2.178524 1.109376 2.180806 5.998083 8.807534 8.344237 5.706434 7.407857 6.913775 7.296267 8.263257 9.747068 7.602266 6.755098 9.243494 9.337517 4.992731 4.683945 5.209335 6.325833 6.661802 3.075228 2.599278 2.542508 3.093738 1.775040 0.000000 6.005597 8.546939 9.873100 8.756827 8.457598 10.323929 9.258153 10.497770 7.282981 7.807036 4.772135 3.537613 2.203718 1.105616 7.707732 10.704672 9.922575 7.930327 9.634250 8.654968 9.382897 9.709317 11.338757 9.636386 8.516924 10.957092 11.301792 7.292786 6.177866 7.210038 8.085874 8.785340 4.893758 4.952946 3.831703 3.818135 2.528326 2.527956 0.000000 5.226518 7.752603 8.936732 8.254960 7.643116 9.433204 8.786796 9.850071 6.641156 7.183804 4.277685 2.841377 2.198069 1.106487 6.837776 9.825139 8.816157 7.595237 9.178824 7.640971 8.650397 8.759593 10.374831 9.353249 8.027679 10.340266 10.691527 6.903661 5.128550 6.749535 7.251843 8.247529 4.453741 4.821584 3.176079 2.615768 2.547825 3.107592 1.787478 0.000000 5.221122 7.358311 8.589464 7.574916 7.535921 8.865014 7.881744 9.047962 6.586362 7.421826 4.274126 2.838699 2.197636 1.106317 6.423146 9.500605 8.661244 6.850134 8.549741 7.748322 8.529922 8.167633 9.859558 8.308117 7.040139 9.419323 9.929348 6.609740 5.400081 7.055162 7.704758 8.407488 4.783736 4.464868 2.629111 3.164467 3.107675 2.546453 1.787547 1.785576 0.000000 C13H27N 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 0 170.14579999999995 AuxInfo=1/0/N:14,10,13,12,8,6,7,3,4,11,5,9,2,1/E:(6,7)(8,9)/rA:41NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s11;s12;s13;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9016647 0.2580410 0.2208302 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= 9591 NPrTT= 46735 LenC2= 8660 LenP2D= 27702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.66D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -565.127677792234 -565.244627808005 -0.116950015771 -565.527283870638 -0.282656062633 -565.528067521885 -0.000783651248 -565.531113284570 -0.003045762684 -565.531164468461 -0.000051183892 -565.531173858963 -0.000009390501 -565.531535152604 -0.000361293641 -565.531536565639 -0.000001413036 -565.531536557286 0.000000008353 -565.531536621838 -0.000000064551 -565.531536623360 -0.000000001522 -565.531536623451 -0.000000000092 -565.531536623464 -0.000000000013 -565.531536623474 -0.000000000009 -565.531536623 15 5.623002291377e+02 -3.174997302175e+03 1.115396382349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739610. IVT= 134200 IEndB= 134200 NGot= 402653184 MDV= 223620915 LenX= 223620915 LenY= 223582838 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= 18915 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182617199. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 1.22D+02 1.99D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 9.03D+00 4.14D-01. 123 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 2.26D-02 1.33D-02. 123 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 3.08D-06 1.41D-04. 42 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 7.15D-11 5.99D-07. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 2.65D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 537 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.255 -0.744 145.079 -2.220 -0.216 128.192 225.445 3.198 219.428 0.491 1.084 218.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2245.500S 2017-12-20T01:49:55.000+01:00 -13.96728 -9.91701 -9.90894 -9.88752 -9.88300 -9.87893 -9.87861 -9.87808 -9.87760 -9.87749 -9.87691 -9.87542 -9.87532 -9.87370 -0.81199 -0.73961 -0.71141 -0.68664 -0.65607 -0.65151 -0.62500 -0.59369 -0.55118 -0.53474 -0.52216 -0.51383 -0.49854 -0.47641 -0.42129 -0.41319 -0.40976 -0.39760 -0.37998 -0.37673 -0.37183 -0.36596 -0.36184 -0.35099 -0.34457 -0.33100 -0.32612 -0.31829 -0.31602 -0.30538 -0.30054 -0.29321 -0.28451 -0.28278 -0.28092 -0.27735 -0.27251 -0.26819 -0.25505 -0.24148 -0.23727 -0.15716 0.07191 0.09074 0.09350 0.09556 0.10129 0.11000 0.11279 0.11788 0.12121 0.12753 0.13451 0.14231 0.14493 0.14939 0.15233 0.15727 0.16063 0.16648 0.16920 0.17636 0.17741 0.18194 0.18571 0.19328 0.19945 0.20049 0.20148 0.20818 0.20979 0.21099 0.21665 0.21899 0.22846 0.23043 0.23517 0.24403 0.24687 0.24843 0.24989 0.26669 0.26964 0.28060 0.28708 0.29335 0.30399 0.30909 0.31255 0.31458 0.31994 0.32910 0.33108 0.34135 0.36173 0.36482 0.37279 0.37938 0.38138 0.38942 0.39577 0.40746 0.41683 0.43587 0.44223 0.45140 0.46063 0.47439 0.48577 0.49290 0.49982 0.50604 0.51177 0.52350 0.53656 0.55216 0.57877 0.60519 0.64731 0.68299 0.72905 0.74686 0.77338 0.79744 0.82369 0.85482 0.86055 0.87126 0.91022 0.94539 0.95728 0.96294 0.97211 0.98208 0.99331 1.00928 1.01591 1.02019 1.03784 1.04527 1.06374 1.07323 1.08459 1.08572 1.10584 1.10931 1.11733 1.12544 1.14680 1.15400 1.16643 1.18205 1.18568 1.20003 1.20461 1.21203 1.23497 1.25292 1.28375 1.31142 1.35094 1.40625 1.41899 1.46535 1.53466 1.59559 22.47109 22.51350 22.56573 22.59998 22.61415 22.62440 22.65044 22.66588 22.67618 22.68480 22.69571 22.70382 22.72318 31.54038 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 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 H H H H H H H H H H -0.303886 0.074526 -0.447423 -0.459202 -0.506172 -0.402564 -0.405328 -0.381688 -0.057987 -0.726132 -0.353379 -0.363669 -0.342865 -0.690664 0.223057 0.184084 0.192346 0.205920 0.182214 0.187373 0.194366 0.191773 0.191912 0.192224 0.191640 0.195696 0.184740 0.210155 0.229745 0.221023 0.200903 0.215556 0.170735 0.198744 0.209756 0.175239 0.190782 0.191971 0.214640 0.208388 0.211453 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 N C C C C C C C C C C C C C -0.074141 0.297583 -0.070993 -0.071068 -0.124433 -0.018879 -0.021464 -0.001251 0.152168 -0.088650 0.016099 0.021325 0.039887 -0.056183 0.00000 -2.78320575e-01 2.71756207e-01 -5.13432773e-02 1.66254856e+02 -7.44348237e-01 1.45078737e+02 -2.22039964e+00 -2.15825676e-01 1.28191989e+02 -26.6080 -8.9935 -7.0029 -0.0006 0.0003 0.0004 24.5217 30.3296 40.1411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2654 27.1877 39.4605 64.4866 86.5864 111.8020 113.4015 140.6498 156.9182 219.6545 219.8501 229.9164 238.2811 253.6794 280.1902 312.0244 358.0448 392.6227 420.0341 432.3263 451.6141 464.3210 525.2804 552.9896 653.2761 735.5941 767.8186 783.4219 800.3284 824.4806 839.3597 855.8955 888.5357 896.6491 905.8598 913.8027 924.8482 935.2283 968.9996 1014.3214 1021.4383 1039.5118 1047.4687 1057.3997 1074.6728 1078.5509 1098.4129 1101.4199 1112.6648 1117.4187 1130.5468 1148.0075 1172.5915 1191.4929 1205.8929 1229.1543 1243.3344 1255.1930 1258.7142 1271.2144 1273.9340 1278.8710 1283.4250 1292.3504 1312.9978 1326.2892 1333.0994 1334.3861 1338.9872 1342.7179 1347.0835 1351.4563 1361.0657 1372.4922 1379.0187 1390.5722 1438.4292 1453.8231 1458.9461 1460.5339 1462.9905 1465.4510 1466.9261 1470.4631 1473.1879 1474.7188 1475.8616 1478.0538 1485.2524 1493.9589 2854.1526 2936.4129 2942.4662 2946.4477 2956.9473 2960.5327 2961.7926 2964.2644 2964.6457 2966.2761 2970.1837 2972.7163 2979.3318 2990.9019 3001.1337 3005.9667 3011.8862 3020.6064 3022.1212 3024.1410 3036.9324 3039.8068 3060.2034 3069.3812 3069.7238 3071.8034 3409.3283 3.3401 2.4715 1.7843 3.0526 2.9785 2.0523 2.6128 2.4965 2.5631 1.3020 1.4090 2.6671 1.1411 2.6647 3.1914 1.7604 2.8424 2.6715 2.0588 2.9703 2.2769 1.9483 2.8923 1.8866 1.5903 1.0737 2.3891 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