Gaussian 09 GINC-KIMIK2029 CBGUSER 000106337 EM64L-G09RevD.01 31-Jul-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 230.19929999999988 0 1 AuxInfo=1/0/N:18,13,9,8,11,16,17,15,14,12,7,5,3,2,4,6,10,19,1/CRV:6.3,7.3,9.3,10.3,18.2,19.1/rA:50N1CCCCCCCCCCC3CC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s8;s6;s8;s7;s9;s12;s14;s11;s15s16;s13;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27851.inp" -scrdir="/scratch/" chk=000106337.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 000106337 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 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 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 R45 R46 R47 R48 R49 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 18 19 3 4 20 21 5 22 23 6 24 25 7 26 27 10 28 29 12 30 31 9 11 32 33 13 34 35 19 38 39 16 36 37 14 40 18 41 42 15 43 17 44 45 17 46 47 48 49 50 1.1603 1.5314 1.531 1.0971 1.0973 1.5306 1.0972 1.0971 1.5334 1.0964 1.0966 1.531 1.0974 1.0972 1.5296 1.0978 1.0979 1.5011 1.0966 1.0969 1.5325 1.533 1.0968 1.0975 1.531 1.097 1.0963 1.4692 1.0963 1.0962 1.5018 1.0971 1.0965 1.3414 1.0872 1.5208 1.0965 1.0964 1.5009 1.0878 1.5008 1.0971 1.0965 1.3415 1.0872 1.0877 1.0947 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 10 10 28 5 5 5 12 12 30 9 9 9 11 11 32 8 8 8 13 13 34 6 6 6 19 19 38 8 8 8 16 16 36 7 7 14 9 9 9 18 18 41 12 12 15 14 14 14 17 17 44 11 11 17 15 15 16 13 13 13 48 48 49 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 13 34 35 34 35 35 19 38 39 38 39 39 16 36 37 36 37 37 14 40 40 18 41 42 41 42 42 15 43 43 17 44 45 44 45 45 17 46 46 16 47 47 48 49 50 49 50 50 113.4481 109.1621 108.7849 109.3834 109.1032 106.7397 113.4364 109.0359 108.9127 109.0417 109.4382 106.7597 111.0989 109.6677 109.5322 109.7672 109.4293 107.2642 111.1546 109.3092 109.4967 109.8376 109.9398 107.009 112.8591 109.3069 109.3118 109.4651 109.2686 106.4245 111.2388 109.7478 109.6639 108.5015 110.708 106.8729 113.3137 109.4795 109.1424 108.9215 109.084 106.6853 113.1742 109.3341 110.0332 109.3423 107.8974 106.8577 112.2686 109.5039 109.5174 109.3122 109.2323 106.857 113.2989 108.8913 108.9538 110.546 108.4656 106.4458 123.7827 116.7813 119.436 113.4853 109.3547 109.3062 108.6257 109.0027 106.8519 123.7875 119.275 116.9364 111.576 110.7982 108.5908 110.774 108.5592 106.3534 123.7325 116.716 119.5502 123.779 116.9172 119.2991 110.9075 110.8488 110.3539 108.2806 108.1627 108.1899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A91 A92 1 1 19 19 10 10 41 41 -1 -2 180.1469 estimate D2E/DX2|estimate D2E/DX2 179.9836 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 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 30 30 31 31 11 11 11 32 32 32 33 33 33 9 9 9 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 8 8 36 36 37 37 7 7 40 40 9 9 9 41 41 41 42 42 42 12 12 12 43 43 43 14 14 44 44 45 45 11 11 46 46 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 10 28 29 10 28 29 10 28 29 12 30 31 12 30 31 12 30 31 19 38 39 19 38 39 19 38 39 14 40 14 40 14 40 13 34 35 13 34 35 13 34 35 16 36 37 16 36 37 16 36 37 18 41 42 18 41 42 18 41 42 17 46 17 46 17 46 15 43 15 43 48 49 50 48 49 50 48 49 50 17 44 45 17 44 45 16 47 16 47 16 47 15 47 15 47 176.9668 55.2494 -60.8967 -60.7772 177.5054 61.3593 55.3438 -66.3735 177.4803 -177.063 61.4123 -56.0524 60.8039 -60.7208 -178.1855 -55.618 -177.1428 65.3925 179.4872 58.0779 -58.8497 -58.7987 179.792 62.8645 57.6433 -63.766 179.3064 178.6234 -59.312 56.8065 -59.9101 62.1545 178.2731 57.5523 179.6169 -64.2646 -178.6968 61.2204 -55.894 -57.5969 -177.6798 65.2059 59.8989 -60.1839 -177.2983 -179.451 58.937 -57.9311 58.5733 -63.0386 -179.9067 -57.6098 -179.2217 63.9101 119.1509 -60.9518 -120.0312 59.8662 -3.0494 176.8479 -177.5125 60.3463 -56.7221 60.6862 -61.4549 -178.5233 -55.7467 -177.8879 65.0437 56.8239 -66.6286 177.6559 178.9366 55.4842 -60.2313 -64.9746 171.573 55.8574 176.8863 55.4387 -61.2168 -60.9771 177.5753 60.9198 54.8929 -66.5546 176.7898 -117.5494 62.8786 4.9896 -174.5824 121.3431 -58.2289 -179.8645 0.5408 0.2407 -179.354 -60.2637 60.0538 179.8931 61.5908 -178.0917 -58.2524 177.6706 -62.0119 57.8274 118.9891 -4.9419 -121.399 -61.4074 174.6615 58.2044 -117.468 63.3303 6.4767 -172.725 122.9015 -56.3002 -179.2472 -0.0634 0.3134 179.4971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 300 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 50 50 50 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= 15576 NPrTT= 76737 LenC2= 12303 LenP2D= 36908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.34D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00295 0.00327 0.00333 0.00354 0.00356 0.00362 0.00375 0.00378 0.00429 0.00490 0.00638 0.00752 0.00866 0.01613 0.01627 0.01628 0.02224 0.03015 0.03184 0.03452 0.03471 0.03485 0.03488 0.03499 0.03550 0.03614 0.03874 0.04211 0.04641 0.04786 0.04789 0.04812 0.04815 0.04821 0.04849 0.04883 0.04919 0.04984 0.05379 0.05494 0.05535 0.05633 0.05729 0.05999 0.06581 0.06771 0.08058 0.08140 0.08344 0.08392 0.08413 0.08424 0.08439 0.08451 0.08490 0.09247 0.09304 0.09707 0.12078 0.12213 0.12244 0.12262 0.12269 0.12272 0.12334 0.12366 0.12786 0.12842 0.13108 0.15923 0.15959 0.15987 0.15994 0.15997 0.16015 0.16020 0.16156 0.16274 0.20445 0.20914 0.21703 0.21901 0.21904 0.21913 0.21921 0.21933 0.21945 0.21963 0.22005 0.22164 0.22211 0.22914 0.23657 0.24754 0.29073 0.29196 0.29233 0.29284 0.29308 0.29355 0.29395 0.29472 0.30133 0.31391 0.32178 0.32310 0.32356 0.33311 0.33743 0.33921 0.33940 0.33969 0.33981 0.33990 0.33993 0.33997 0.34001 0.34007 0.34014 0.34027 0.34038 0.34056 0.34062 0.34062 0.34070 0.34081 0.34085 0.34095 0.34106 0.34131 0.34230 0.34284 0.34297 0.34398 0.34723 0.35028 0.35079 0.35107 0.35137 0.35998 0.56892 0.57771 1.23771 RFO step: Lambda=-5.76249851D-09. 1 2 0.00115127 0.00000029 0.00000009 0.00000000 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 R45 R46 R47 R48 R49 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 A89 A90 A91 A92 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 2.25567 2.92095 2.91993 2.09795 2.09731 2.91879 2.09828 2.09779 2.91847 2.09773 2.09785 2.93650 2.09594 2.09736 2.93861 2.09144 2.09140 2.86193 2.09898 2.09392 2.92006 2.94285 2.09622 2.09816 2.92063 2.09894 2.09471 2.78412 2.09286 2.09287 2.86323 2.09410 2.09737 2.56692 2.08360 2.91892 2.09664 2.09650 2.87775 2.08259 2.87720 2.09060 2.09832 2.56646 2.08429 2.08223 2.09297 2.09116 2.08957 1.97489 1.90702 1.90651 1.90847 1.90840 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-0.00017 -0.00018 -0.00015 -0.00014 -0.00015 -0.00013 -0.00024 -0.00027 -0.00028 -0.00026 -0.00030 -0.00031 -0.00026 -0.00029 -0.00030 -0.00011 -0.00011 -0.00012 -0.00012 -0.00011 -0.00013 -0.00013 -0.00013 -0.00014 -0.00073 -0.00074 -0.00068 -0.00069 -0.00070 -0.00071 0.00018 0.00004 0.00003 -0.00011 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 0.00023 0.00027 0.00027 0.00036 0.00041 0.00040 0.00100 0.00080 0.00095 0.00074 0.00097 0.00077 -0.00021 0.00000 -0.00020 0.00001 2.25566 2.92095 2.91992 2.09796 2.09731 2.91878 2.09828 2.09779 2.91847 2.09772 2.09785 2.93651 2.09594 2.09736 2.93861 2.09144 2.09140 2.86192 2.09898 2.09392 2.92008 2.94285 2.09621 2.09816 2.92062 2.09894 2.09470 2.78412 2.09285 2.09287 2.86324 2.09410 2.09736 2.56692 2.08359 2.91892 2.09664 2.09650 2.87774 2.08259 2.87721 2.09060 2.09831 2.56646 2.08429 2.08222 2.09298 2.09116 2.08957 1.97488 1.90703 1.90651 1.90848 1.90840 1.85468 1.97128 1.90954 1.90827 1.90851 1.90735 1.85529 1.96756 1.90669 1.90678 1.91086 1.91125 1.85745 1.97454 1.91455 1.91000 1.89963 1.90536 1.85597 1.94881 1.91877 1.91851 1.90643 1.90599 1.86329 1.95627 1.89191 1.90934 1.92306 1.91713 1.86365 1.98047 1.91183 1.90625 1.90199 1.90267 1.85654 1.97771 1.90683 1.90647 1.90768 1.90864 1.85231 1.97338 1.91742 1.91700 1.89446 1.89486 1.86328 1.96046 1.91064 1.89299 1.91516 1.91613 1.86594 2.18439 2.02510 2.07281 1.96855 1.90405 1.91081 1.91038 1.91249 1.85403 2.18204 2.07470 2.02527 1.92862 1.91792 1.91177 1.91888 1.91401 1.87178 2.19001 2.02112 2.07117 2.17976 2.02613 2.07577 1.93317 1.93665 1.94818 1.87790 1.88291 1.88237 3.12573 3.14532 -3.13207 1.02096 -1.00431 -1.00132 -3.13147 1.12643 1.02084 -1.10931 -3.13459 -3.13469 1.01989 -1.00554 1.01855 -1.11005 -3.13548 -1.00548 -3.13408 1.12367 3.13807 1.01347 -1.01645 -1.01439 -3.13899 1.11427 1.00980 -1.11480 3.13846 -3.13771 -1.01886 1.02736 -1.01147 1.10738 -3.12959 1.01885 3.13770 -1.09927 3.11919 0.99289 -1.03313 -1.03105 3.12584 1.09982 0.98792 -1.13837 3.11879 -3.13675 1.02721 -1.01730 1.02046 -1.09877 3.13990 -1.01139 -3.13062 1.10805 2.00347 -1.09206 -2.17134 1.01631 -0.12295 3.06471 -3.10365 1.04803 -0.97117 1.04981 -1.08170 -3.10090 -0.97713 -3.10863 1.15536 1.11058 -1.02152 -3.05157 -3.03741 1.11367 -0.91638 -1.01794 3.13315 1.10309 3.11441 0.98764 -1.03447 -1.03774 3.11867 1.09657 0.98314 -1.14364 3.11744 -2.04497 1.05066 0.08456 -3.10300 2.13046 -1.05709 -3.05482 0.03259 0.03956 3.12697 -1.03945 1.04510 -3.13793 1.08375 -3.11489 -1.01473 3.11038 -1.08826 1.01190 1.97358 -0.14704 -2.19908 -1.11520 3.04737 0.99532 -1.95171 1.12954 0.16834 -3.03360 2.22229 -0.97965 3.05146 -0.02821 -0.04298 -3.12264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.004055 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961856e-08 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 R45 R46 R47 R48 R49 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 18 19 3 4 20 21 5 22 23 6 24 25 7 26 27 10 28 29 12 30 31 9 11 32 33 13 34 35 19 38 39 16 36 37 14 40 18 41 42 15 43 17 44 45 17 46 47 48 49 50 1.1936 1.5457 1.5452 1.1102 1.1098 1.5446 1.1104 1.1101 1.5444 1.1101 1.1101 1.5539 1.1091 1.1099 1.555 1.1067 1.1067 1.5145 1.1107 1.1081 1.5452 1.5573 1.1093 1.1103 1.5455 1.1107 1.1085 1.4733 1.1075 1.1075 1.5152 1.1082 1.1099 1.3584 1.1026 1.5446 1.1095 1.1094 1.5228 1.1021 1.5226 1.1063 1.1104 1.3581 1.103 1.1019 1.1076 1.1066 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 10 10 28 5 5 5 12 12 30 9 9 9 11 11 32 8 8 8 13 13 34 6 6 6 19 19 38 8 8 8 16 16 36 7 7 14 9 9 9 18 18 41 12 12 15 14 14 14 17 17 44 11 11 17 15 15 16 13 13 13 48 48 49 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 13 34 35 34 35 35 19 38 39 38 39 39 16 36 37 36 37 37 14 40 40 18 41 42 41 42 42 15 43 43 17 44 45 44 45 45 17 46 46 16 47 47 48 49 50 49 50 50 113.153 109.2641 109.2351 109.3474 109.3434 106.2655 112.9456 109.4082 109.336 109.3501 109.2833 106.3001 112.7329 109.245 109.2504 109.4842 109.5065 106.4238 113.1328 109.6961 109.4345 108.8415 109.1686 106.3389 111.6589 109.9369 109.9223 109.2302 109.2053 106.759 112.0873 108.3972 109.3974 110.1828 109.8435 106.7788 113.473 109.5414 109.2191 108.9744 109.0144 106.3727 113.3131 109.2544 109.2325 109.3016 109.3573 106.1305 113.0663 109.8602 109.8367 108.5439 108.567 106.7578 112.3288 109.4688 108.4592 109.7292 109.7875 106.9117 125.1575 116.0288 118.7631 112.7895 109.0933 109.4803 109.4573 109.5787 106.228 125.0215 118.872 116.0397 110.5056 109.8894 109.5345 109.9433 109.6623 107.2451 125.4758 115.8039 118.6698 124.8948 116.0861 118.9318 110.7616 110.9616 111.6231 107.5958 107.8832 107.852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 1 19 10 41 -1 179.0915 -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 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 30 30 31 31 11 11 11 32 32 32 33 33 33 9 9 9 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 8 8 36 36 37 37 7 7 40 40 9 9 9 41 41 41 42 42 42 12 12 12 43 43 43 14 14 44 44 45 45 11 11 46 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 10 28 29 10 28 29 10 28 29 12 30 31 12 30 31 12 30 31 19 38 39 19 38 39 19 38 39 14 40 14 40 14 40 13 34 35 13 34 35 13 34 35 16 36 37 16 36 37 16 36 37 18 41 42 18 41 42 18 41 42 17 46 17 46 17 46 15 43 15 43 48 49 50 48 49 50 48 49 50 17 44 45 17 44 45 16 47 16 47 16 47 15 47 15 -179.4563 58.4949 -57.5449 -57.3738 -179.4226 64.5376 58.4873 -63.5615 -179.6013 -179.6049 58.4355 -57.613 58.3592 -63.6005 -179.6489 -57.609 -179.5687 64.3829 179.8006 58.0689 -58.2367 -58.1179 -179.8497 63.8447 57.8597 -63.8721 179.8223 -179.7751 -58.3743 58.8657 -57.9506 63.4502 -179.3098 58.3776 179.7784 -62.9816 178.7199 56.8922 -59.189 -59.0697 179.1026 63.0214 56.6084 -65.2193 178.6995 -179.7242 58.8533 -58.289 58.4664 -62.956 179.9016 -57.9502 -179.3727 63.485 114.8182 -62.5511 -124.3815 58.2492 -7.018 175.6127 -177.8169 60.0573 -55.6354 60.159 -61.9668 -177.6595 -55.9769 -178.1027 66.2046 63.6452 -58.5131 -174.8262 -174.0159 63.8258 -52.4873 -58.3088 179.5329 63.2198 178.4491 56.5937 -59.2635 -59.4514 178.6932 62.836 56.3372 -65.5182 178.6245 -117.1267 60.2405 4.8837 -177.749 122.1068 -60.5259 -175.0383 1.8649 2.2651 179.1683 -59.5569 59.8781 -179.7911 62.0929 -178.4722 -58.1413 178.2111 -62.354 57.9769 113.0647 -8.4402 -126.0134 -63.9171 174.578 57.0049 -111.8821 64.6721 9.5909 -173.8548 127.272 -56.1738 174.8478 -1.6161 -2.4508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:18,13,9,8,11,16,17,15,14,12,7,5,3,2,4,6,10,19,1/CRV:6.3,7.3,9.3,10.3,18.2,19.1/rA:50N1CCCCCCCCCCC3CC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s8;s6;s8;s7;s9;s12;s14;s11;s15s16;s13;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.007373 0.000000 7.416750 1.531445 0.000000 4.954496 1.530951 2.560279 0.000000 8.546725 2.559815 1.530601 3.929807 0.000000 3.508591 2.526901 3.909453 1.533389 5.084326 0.000000 9.900407 3.908074 2.525444 5.085126 1.530952 6.399789 0.000000 13.256896 8.494397 8.177291 9.929278 6.890740 10.477861 7.027203 0.000000 11.856680 7.169387 6.942742 8.553716 5.787733 9.080882 6.108562 1.532465 0.000000 2.629466 3.902174 5.110361 2.552066 6.430426 1.529555 7.634124 11.951702 10.528983 0.000000 14.124904 8.941825 8.366470 10.391926 6.999604 11.128742 6.798551 1.533013 2.560880 12.594652 0.000000 11.043867 5.061559 3.858785 6.387433 2.502414 7.586428 1.501088 6.031053 5.375328 8.914068 5.623927 0.000000 11.086556 7.053210 7.157259 8.361303 6.175209 8.633175 6.828661 2.557169 1.531026 10.059983 3.929273 6.308020 0.000000 12.025750 6.054889 4.850070 7.362405 3.560592 8.570095 2.508345 5.474577 4.968842 9.890908 4.812129 1.341381 6.146268 0.000000 13.239199 7.330575 6.226730 8.710608 4.830463 9.836910 3.910208 4.866376 4.794414 11.213025 3.910408 2.508239 6.135703 1.500906 0.000000 13.632987 8.148147 7.419439 9.623134 5.974376 10.477686 5.609811 2.535074 3.038197 11.946636 1.501762 4.309052 4.448919 3.529797 2.508181 0.000000 13.481384 7.766277 6.839516 9.177961 5.452753 10.186382 4.814572 3.580528 3.672426 11.598442 2.508466 3.540068 5.140477 2.482332 1.500839 1.341499 0.000000 9.687026 5.926775 6.221760 7.116486 5.501261 7.303197 6.379592 3.919605 2.552025 8.681313 5.111041 6.198195 1.520841 6.224654 6.570650 5.377635 5.785007 0.000000 1.160258 5.016894 6.367499 3.857476 7.572419 2.490240 8.874935 12.628795 11.212944 1.469210 13.406365 10.074093 10.563927 11.056548 12.316020 12.848624 12.616513 9.162717 0.000000 6.059697 1.097118 2.156850 2.159254 2.806558 2.767911 4.211584 7.834905 6.436769 4.198779 8.402614 5.202400 6.202340 6.035717 7.244404 7.767041 7.468101 4.976645 5.155585 0.000000 5.986534 1.097253 2.152094 2.155759 2.758606 2.722116 4.183909 8.513564 7.277018 4.151655 9.013417 5.167513 7.087570 6.281952 7.442467 8.177634 7.922763 6.057252 5.090661 1.760991 0.000000 7.594119 2.155301 1.097217 2.762298 2.154636 4.171682 2.745693 9.031751 7.873489 5.196296 9.126410 4.144827 8.143971 5.242611 6.623269 8.065243 7.427445 7.265004 6.513510 3.059005 2.514113 0.000000 7.681025 2.153663 1.097147 2.804133 2.159670 4.228008 2.742554 8.324113 7.035765 5.276203 8.453815 4.131786 7.320692 4.888833 6.339342 7.578799 6.875741 6.333066 6.598158 2.483937 3.054513 1.761213 0.000000 5.280694 2.162326 2.819301 1.096363 4.254329 2.165738 5.242492 10.087295 8.663531 2.799048 10.504572 6.603367 8.527790 7.437379 8.841036 9.791432 9.252646 7.234481 4.162942 2.493560 3.063060 3.117185 2.618050 0.000000 5.257474 2.160742 2.775821 1.096558 4.193632 2.161566 5.175662 10.622874 9.306554 2.775537 10.989134 6.538812 9.205408 7.601205 8.971131 10.103852 9.598303 8.034228 4.139620 3.064702 2.518579 2.524963 3.118329 1.765797 0.000000 8.597972 2.787644 2.158234 4.230953 1.097437 5.221314 2.165294 6.019982 4.815081 6.633971 6.258128 2.732000 5.148910 3.494147 4.660083 5.399758 4.982179 4.436686 7.681374 2.586445 3.070306 3.060376 2.509397 4.458249 4.738068 0.000000 8.526843 2.796427 2.160436 4.206886 1.097172 5.181905 2.166397 6.975737 5.983693 6.574553 7.147924 2.751545 6.277518 3.973624 5.040328 6.069676 5.722948 5.701891 7.614312 3.152979 2.544066 2.500169 3.065335 4.770421 4.371257 1.764254 0.000000 3.569460 2.755575 4.202685 2.160954 5.220054 1.097845 6.600399 9.954709 8.518754 2.159616 10.707095 7.690666 7.953647 8.568240 9.783255 10.191359 9.970987 6.555702 2.732299 2.541871 3.043483 4.710542 4.419097 2.505872 3.065691 5.123779 5.385129 0.000000 3.556190 2.735657 4.158784 2.161027 5.148906 1.097859 6.528904 10.464384 9.139945 2.157108 11.151633 7.612869 8.643217 8.687784 9.875662 10.461781 10.264954 7.397042 2.721885 3.080287 2.470373 4.332574 4.721207 3.068458 2.515061 5.343591 5.011029 1.758450 0.000000 10.047355 4.206777 2.775915 5.209750 2.163553 6.578572 1.096637 7.992670 7.140574 7.710249 7.701385 2.121467 7.849109 3.196686 4.501865 6.424453 5.607500 7.398104 8.995553 4.750532 4.387687 2.541934 3.099786 5.433839 5.066192 3.070973 2.499816 6.949300 6.650979 0.000000 10.071988 4.171092 2.732292 5.183432 2.162662 6.572788 1.096877 7.239640 6.252748 7.715096 6.952535 2.149612 7.031105 2.636930 4.137110 5.866761 4.916925 6.512172 9.012712 4.375821 4.694351 3.042693 2.490860 5.107781 5.333632 2.530296 3.071009 6.718850 6.875842 1.761823 0.000000 13.831786 9.315909 9.069963 10.707227 7.847796 11.186025 8.018550 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5.889760 0.000000 1.193650 5.098024 6.433661 3.884737 7.673954 2.526660 9.005839 11.862867 10.472951 1.473295 12.885650 10.219034 9.536390 11.180300 12.420366 12.606580 12.537980 8.146963 0.000000 6.164904 1.110188 2.180370 2.180976 2.799087 2.803512 4.250060 7.091089 5.689412 4.245105 7.874880 5.237504 5.213408 6.062539 7.238140 7.457555 7.309611 3.963830 5.232133 0.000000 6.155836 1.109847 2.179741 2.180672 2.807254 2.797401 4.257303 7.776096 6.566512 4.243458 8.527976 5.237303 6.100334 6.349224 7.485992 7.904160 7.810715 5.117320 5.225658 1.776090 0.000000 7.727642 2.182367 1.110364 2.814548 2.180613 4.249670 2.814854 8.526807 7.351895 5.265650 8.857630 4.213314 7.386792 5.348470 6.734858 7.939521 7.433826 6.490245 6.609770 3.097234 2.533259 0.000000 7.728267 2.181239 1.110104 2.805862 2.179554 4.247561 2.811666 7.920386 6.592782 5.257741 8.244034 4.223950 6.684719 5.015235 6.469825 7.508371 6.917787 5.635352 6.607311 2.539284 3.095791 1.776838 0.000000 5.315859 2.179561 2.811263 1.110068 4.246827 2.181982 5.283781 9.450381 8.001691 2.787798 10.089172 6.652827 7.620511 7.500995 8.894127 9.573723 9.177016 6.260209 4.165210 2.532298 3.095519 3.145521 2.580089 0.000000 5.314177 2.179679 2.804915 1.110133 4.248341 2.182319 5.283251 9.976892 8.649717 2.791605 10.607417 6.647653 8.257008 7.729791 9.093098 9.924809 9.578679 7.052124 4.165184 3.095966 2.537492 2.582487 3.122490 1.778061 0.000000 8.721975 2.810602 2.184158 4.250077 1.109122 5.270573 2.181297 5.491651 4.273264 6.673684 5.886882 2.777618 4.498064 3.506831 4.667913 5.184865 4.861526 3.837017 7.765475 2.575930 3.138301 3.098865 2.538844 4.438668 4.785285 0.000000 8.718255 2.808119 2.181342 4.252427 1.109877 5.268976 2.186118 6.336649 5.371924 6.676567 6.721370 2.763743 5.487824 3.970980 5.031490 5.794129 5.573784 5.008341 7.764311 3.124378 2.581927 2.536279 3.096319 4.786186 4.448498 1.776113 0.000000 3.625121 2.811263 4.256313 2.185329 5.275445 1.106740 6.693273 9.152057 7.734449 2.185574 10.137215 7.784009 6.887031 8.641124 9.821333 9.887577 9.832059 5.477110 2.771599 2.586258 3.128680 4.793227 4.453994 2.541201 3.100034 5.162181 5.454406 0.000000 3.619311 2.814888 4.254540 2.185127 5.280589 1.106720 6.696006 9.700696 8.408614 2.185236 10.658666 7.783630 7.591209 8.844325 10.006347 10.233350 10.212726 6.372449 2.767283 3.144238 2.583763 4.445844 4.789671 3.099601 2.538212 5.467340 5.165689 1.776533 0.000000 10.205643 4.236995 2.792746 5.264291 2.176670 6.666062 1.110735 7.695435 6.822176 7.788692 7.600463 2.165201 7.361384 3.287777 4.631684 6.402312 5.669709 6.904263 9.110953 4.768699 4.433127 2.563323 3.112325 5.445154 5.145682 3.089464 2.536053 7.027188 6.800485 0.000000 10.235497 4.262882 2.825518 5.293447 2.187737 6.694362 1.108056 6.987776 5.972432 7.817238 6.840870 2.158860 6.639541 2.676889 4.199056 5.822264 4.936111 6.099689 9.140363 4.447193 4.797440 3.155109 2.596775 5.176613 5.473416 2.529383 3.099941 6.826292 7.056268 1.781040 0.000000 12.908077 8.583043 8.541690 9.960279 7.344763 10.316375 7.734469 1.109271 2.182865 11.781285 2.186088 6.900446 2.832158 6.433240 5.904367 3.493882 4.551376 4.273000 12.354498 7.785806 8.571472 9.460541 8.768006 10.144596 10.762394 6.401525 7.322884 9.674277 10.326136 8.745944 7.962900 0.000000 12.420950 7.790007 7.703299 9.260176 6.391239 9.673541 6.790132 1.110298 2.179457 11.201669 2.187368 5.858170 2.794790 5.619749 5.068013 2.782772 4.010240 4.230378 11.825822 7.153294 7.603680 8.504904 8.118463 9.599346 9.942087 5.605822 6.154047 9.179222 9.543520 7.697070 7.238131 1.776963 0.000000 11.357970 6.775691 6.631978 8.058751 5.610163 8.570026 6.012136 2.180221 1.110712 9.959352 2.838076 5.515120 2.181096 5.055948 5.074690 3.508296 3.878375 2.813235 10.680496 5.928091 7.033994 7.634819 6.641371 8.056266 8.903548 4.556005 5.911753 7.929521 8.793824 7.105483 6.002681 2.524276 3.095302 0.000000 10.836175 5.748458 5.503045 7.187190 4.271695 7.807892 4.701111 2.178275 1.108473 9.288767 2.802191 4.092146 2.180153 3.908488 4.007731 2.747679 3.157826 2.788721 10.094205 5.083982 5.833055 6.403706 5.742529 7.363744 7.900773 3.332847 4.376043 7.344933 7.888697 5.733988 4.960167 3.095057 2.547280 1.773840 0.000000 13.802781 8.720881 8.243106 10.116458 6.942690 10.815651 6.829713 2.191685 2.831248 12.245587 1.108152 5.820895 4.283359 4.926634 4.200956 2.158077 2.679737 5.308974 13.069504 8.056135 8.896628 9.088344 8.279893 10.138063 10.818294 6.091370 7.153463 10.300299 10.975485 7.839153 6.851824 2.541035 3.102181 2.623095 3.124522 0.000000 14.547429 9.500891 9.085916 10.978044 7.672441 11.606397 7.596061 2.179794 3.530011 13.104303 1.109878 6.401075 4.757973 5.654286 4.618421 2.160119 3.274013 6.076970 13.865363 8.901611 9.477835 9.851003 9.311524 11.157322 11.623051 6.922324 7.634849 11.133385 11.605856 8.509690 7.842646 2.452318 2.523751 3.810517 3.829431 1.781962 0.000000 3.199820 4.244167 5.269988 2.802690 6.672796 2.194279 7.814444 11.371337 9.899321 1.107492 12.205592 9.155348 9.215582 10.025823 11.380057 11.841552 11.567331 7.750894 2.105939 4.437632 4.781754 5.457516 5.147551 2.567520 3.128987 6.797709 7.031963 2.541243 3.102100 7.918443 7.744114 11.934007 11.480956 9.954981 9.424783 12.261945 13.252976 0.000000 3.200191 4.243096 5.263382 2.797841 6.672551 2.193984 7.811494 11.816767 10.433856 1.107501 12.640504 9.150365 9.753510 10.196965 11.536079 12.129425 11.889410 8.407998 2.106242 4.782376 4.441778 5.148782 5.434988 3.115977 2.566315 7.028899 6.806704 3.102164 2.544041 7.711931 7.941967 12.468217 11.773828 10.655386 9.853025 12.832673 13.650955 1.777749 0.000000 11.381541 5.369184 4.332448 6.773467 2.899932 7.902541 2.230436 5.805222 5.349643 9.277650 5.586322 1.102593 6.108715 2.121840 2.777391 4.249954 3.796993 6.199442 10.414458 5.546093 5.253666 4.511128 4.859577 7.122037 6.892469 3.223051 2.671939 8.035385 7.837379 2.579359 3.124918 6.910844 5.635959 5.871622 4.263177 6.066201 6.343503 9.538531 9.368034 0.000000 10.021544 6.100465 6.464215 7.427334 5.513272 7.557817 6.451108 2.797326 2.177488 9.051167 4.243441 6.060417 1.109494 6.225158 6.289391 4.638984 5.474188 2.181415 9.517006 5.315950 5.894310 7.366267 6.924316 7.820556 8.229361 4.639658 5.277204 6.949127 7.412791 7.356591 6.896452 3.145717 2.550797 3.094195 2.542394 4.794945 4.903415 9.372800 9.722216 5.934629 0.000000 10.551793 7.047395 7.421300 8.241224 6.582767 8.310443 7.441620 2.824261 2.182446 9.704119 4.286449 7.087601 1.109418 6.993560 7.017089 5.138213 5.922570 2.182927 10.103736 6.096979 7.059528 8.432212 7.655734 8.440862 9.165393 5.560475 6.589022 7.530830 8.340573 8.450431 7.658334 2.621323 3.127989 2.530246 3.096185 4.498035 4.914801 9.869521 10.501503 7.170555 1.774755 0.000000 12.195071 6.216882 4.991052 7.438188 3.855438 8.697349 2.776253 5.744984 5.114615 9.938831 5.129249 2.122572 6.269439 1.102059 2.237647 4.052004 2.867750 6.228825 11.168211 6.100670 6.629892 5.466829 4.820204 7.323073 7.764274 3.666821 4.484543 8.628699 9.009323 3.570963 2.438336 6.703672 6.153229 5.023298 4.196335 5.010872 6.037395 9.856509 10.186641 3.097166 6.630823 7.169535 0.000000 13.457762 7.488929 6.495189 8.944056 4.994873 10.018850 4.198413 5.004695 5.127239 11.439870 4.198808 2.684390 6.322189 2.165466 1.106300 2.683899 2.165900 6.889055 12.531559 7.427127 7.438803 6.825519 6.824922 9.184175 9.190058 4.907153 4.911038 9.985331 9.995715 4.714066 4.676276 6.055314 4.938998 5.556789 4.260552 4.677970 4.702753 11.630797 11.635854 2.443092 6.248207 7.197917 3.129286 0.000000 14.306801 8.258790 7.093351 9.613058 5.724520 10.808174 4.628656 5.747860 5.804276 12.145367 4.638132 3.293922 7.179913 2.163978 1.110382 3.300068 2.165365 7.646788 13.322901 8.166971 8.422582 7.437404 7.157270 9.658617 9.870944 5.594040 5.950861 10.751783 10.947023 5.159623 4.709600 6.698200 5.986200 5.906456 5.019541 4.723401 5.151223 12.184321 12.352487 3.579985 7.349324 7.981180 2.569341 1.784713 0.000000 13.365110 7.872338 7.288853 9.405067 5.768334 10.186813 5.568126 2.886733 3.555452 11.703163 2.228698 4.237423 4.735699 3.779145 2.772960 1.102957 2.120918 5.755992 12.586850 7.521074 7.729954 7.874009 7.682790 9.707917 9.870063 5.286086 5.563135 9.929902 10.094390 6.330931 6.055099 3.867590 2.670055 4.198601 3.093064 3.123757 2.584145 11.947695 12.082517 3.936189 4.583724 5.406753 4.532459 2.440355 3.586949 0.000000 13.584459 7.919213 7.052823 9.283171 5.732812 10.280867 5.142173 3.894209 3.881859 11.649750 2.783748 4.068957 5.393253 2.874079 2.237784 2.122845 1.101869 5.955566 12.692540 7.488287 8.204446 7.739058 6.986722 9.227666 9.815354 5.124322 6.112419 9.966803 10.517490 6.061191 5.029681 4.672266 4.532772 3.677366 3.426413 2.444522 3.554881 11.606434 12.079390 4.555025 5.850937 6.001374 2.808548 3.129347 2.566764 3.096863 0.000000 8.318348 3.970715 4.365399 5.211970 3.771019 5.519287 4.916848 4.268188 2.835168 6.970648 5.302436 5.080317 2.196682 5.413158 6.072601 5.318521 5.558099 1.107553 7.638393 3.036048 4.125367 5.401215 4.632917 5.427362 6.107716 2.779436 3.927975 4.901542 5.651001 5.850250 5.144149 4.822777 4.442697 3.177226 2.595728 5.505513 6.279011 7.130878 7.665095 5.307857 2.544435 3.108151 5.538987 6.294473 7.101776 5.502157 5.709380 0.000000 8.949986 5.315011 5.690503 6.319512 5.215933 6.513218 6.163425 4.288867 2.840354 7.799937 5.339402 6.275376 2.198498 6.285375 6.827799 5.763403 6.003293 1.106595 8.358072 4.259806 5.672026 6.787288 5.668957 6.287751 7.322801 4.141036 5.574096 5.696201 6.825881 7.182287 6.129947 4.499569 4.802970 2.627298 3.143563 5.248853 6.290874 7.770688 8.633335 6.668050 3.108053 2.550420 6.175259 7.244170 7.757527 6.210766 5.864180 1.786681 0.000000 8.029287 5.070137 5.830217 6.041681 5.451845 5.900020 6.684917 4.781270 3.538730 7.240292 6.109468 6.842811 2.206204 7.134363 7.654622 6.483068 6.946876 1.105751 7.580243 4.046336 5.129507 6.848208 6.087872 6.278050 7.031522 4.522714 5.502786 5.055706 5.971070 7.582566 6.899549 4.969367 4.917347 3.828245 3.808880 6.303264 6.948957 7.433893 8.085888 6.992743 2.531009 2.531815 7.246887 7.837497 8.687447 6.651832 7.051226 1.789274 1.788144 0.000000 0.4388673 0.1009428 0.0834905 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= 239 239 239 239 239 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 15576 NPrTT= 76737 LenC2= 12540 LenP2D= 37718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.37D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -757.622881844458 -757.772066276527 -0.149184432069 -758.036619383004 -0.264553106477 -757.247996389360 0.788622993644 -758.019442404509 -0.771446015149 -758.125896630981 -0.106454226472 -758.126058351468 -0.000161720487 -758.126153654951 -0.000095303483 -758.126172863315 -0.000019208364 -758.126264631565 -0.000091768250 -758.126264688435 -0.000000056870 -758.126264789209 -0.000000100774 -758.126264938409 -0.000000149200 -758.126264949452 -0.000000011043 -758.126264950162 -0.000000000710 -758.126264950199 -0.000000000038 -758.126264950188 0.000000000012 -758.126264950 17 7.548753472852e+02 -4.306443476115e+03 1.519209551192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18120160e+00 1.13169909e+00 -4.39185174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043794418 -0.054990183 0.023484127 0.000962294 0.003475289 -0.000969934 -0.002821013 -0.003488883 0.001928237 -0.000607621 -0.004970011 0.003110575 -0.007277121 0.001398034 -0.003882441 0.005912026 -0.001219931 0.001658509 0.005497308 -0.002326532 0.005018241 -0.003739373 -0.000711414 0.001272034 -0.001267068 -0.002991218 0.003063789 -0.003562516 -0.002892228 0.000553548 0.002003807 0.000432288 0.000524326 -0.008600527 0.004173734 -0.003914302 0.004015276 -0.000921710 -0.000259799 0.007203760 0.001591880 0.001335517 0.001947991 0.002584965 -0.002559613 0.006158152 -0.009164277 -0.002979700 0.000450890 0.007388111 0.001599965 -0.002543758 -0.000942800 -0.001093123 0.039963505 0.054386852 -0.024104819 0.002697384 -0.007153072 -0.002114632 -0.000204118 -0.001736943 0.007913025 -0.003035703 0.007537401 0.001987998 0.000850019 0.001753505 -0.007932179 -0.000358090 0.001420409 -0.008236157 -0.002624516 0.007731796 0.002068641 0.004113269 -0.005542084 -0.001771533 0.000387787 -0.000973688 0.007528306 0.001746518 -0.005422727 -0.001862674 0.000223228 -0.000520369 0.005883284 -0.006425195 0.006861211 0.002588948 0.001296736 0.000448346 -0.006483573 0.003428832 -0.006895562 -0.001990293 -0.000845853 -0.001696349 0.007928983 -0.000140085 0.001913910 -0.008387897 -0.001293192 0.007833683 0.001335761 0.000361541 0.002702891 -0.006878085 0.008347702 -0.002628665 0.003138073 -0.002083191 -0.000176708 -0.006880003 -0.004038175 0.005506573 0.002390067 0.000515160 -0.000968503 0.009428034 0.001900688 -0.001431538 0.008192203 0.004078080 -0.007517409 -0.001621237 -0.000516379 -0.000360153 -0.008852990 -0.001110876 -0.001175620 0.005468868 0.005969900 0.007967549 -0.002733922 -0.001734689 0.000413236 0.009441802 0.000170894 -0.000815320 -0.008817045 -0.004150489 0.006231549 0.002162367 -0.001630300 0.001088758 -0.007512376 -0.005798477 -0.005208073 0.000833099 0.054990183 0.009443055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.137048563075 -758.137054295660 -0.000005732585 -758.137054289678 0.000000005982 -758.137054309184 -0.000000019505 -758.137054313355 -0.000000004171 -758.137054313782 -0.000000000427 -758.137054313869 -0.000000000087 -758.137054313875 -0.000000000006 -758.137054314 8 7.537487948686e+02 -4.321337540213e+03 1.527295006110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.010871 -9.947066 -9.946883 -9.915993 -9.905248 -9.898829 -9.898324 -9.897389 -9.895710 -9.895531 -9.895233 -9.895135 -9.893551 -9.893289 -9.892211 -9.887947 -9.885831 -9.880169 -9.879079 -0.833897 -0.750896 -0.738607 -0.728925 -0.716830 -0.700657 -0.683815 -0.661544 -0.636847 -0.611249 -0.586583 -0.561694 -0.534057 -0.527221 -0.520435 -0.506413 -0.491949 -0.484391 -0.461616 -0.448202 -0.425135 -0.416840 -0.405264 -0.400897 -0.394445 -0.389588 -0.381721 -0.378869 -0.372272 -0.364545 -0.353952 -0.349762 -0.345700 -0.343194 -0.335216 -0.325941 -0.314909 -0.312247 -0.305124 -0.301094 -0.298563 -0.296881 -0.292419 -0.291140 -0.289081 -0.285507 -0.283769 -0.280989 -0.276163 -0.274914 -0.272256 -0.269729 -0.212211 -0.202532 -0.024386 -0.010478 -0.006255 0.003501 0.059163 0.070815 0.073374 0.083722 0.093470 0.096466 0.099710 0.106889 0.109376 0.115901 0.121573 0.123180 0.125762 0.127430 0.137153 0.141305 0.142947 0.146946 0.150607 0.152208 0.157192 0.158454 0.162890 0.165715 0.170056 0.174342 0.177770 0.183042 0.183668 0.185487 0.188344 0.192450 0.193667 0.198592 0.201163 0.210467 0.211752 0.216341 0.217651 0.223412 0.227505 0.235172 0.240749 0.246853 0.249865 0.256089 0.259467 0.272245 0.278818 0.280313 0.282709 0.290138 0.293411 0.295505 0.300576 0.307918 0.308862 0.309793 0.319520 0.322165 0.326624 0.333016 0.338418 0.346038 0.350354 0.355688 0.360501 0.363055 0.365072 0.375026 0.378550 0.390068 0.396197 0.400135 0.412714 0.423678 0.429559 0.435681 0.437020 0.438853 0.456063 0.457224 0.465232 0.472620 0.479905 0.485566 0.490202 0.497428 0.501145 0.513575 0.521192 0.524719 0.530984 0.542828 0.552905 0.567677 0.575012 0.616462 0.624136 0.632588 0.643478 0.654583 0.662645 0.674162 0.724923 0.769905 0.793191 0.821925 0.823530 0.838458 0.861830 0.886227 0.903238 0.905081 0.912694 0.937979 0.949041 0.957381 0.968875 0.977007 0.983398 0.997537 1.000175 1.009966 1.016720 1.032034 1.036674 1.039229 1.077159 1.088673 1.095325 1.099936 1.108431 1.121717 1.133125 1.143329 1.154052 1.155906 1.162515 1.168097 1.187586 1.205835 1.215142 1.234313 1.247005 1.276100 1.295355 1.300542 1.325976 1.331374 1.343247 1.371569 1.387504 1.423473 1.441439 1.533070 22.397715 22.439220 22.467384 22.512706 22.528599 22.567935 22.592470 22.604509 22.630476 22.636291 22.648652 22.660533 22.672151 22.676078 22.680253 22.691293 22.711044 22.749852 31.486463 22.047986 15.952553 15.954273 15.958224 15.958082 15.957311 15.958023 15.956404 15.957873 15.956444 15.956476 15.958100 15.958062 15.956909 15.957826 15.958563 15.958977 15.958214 15.957662 2.207922 1.372400 1.414649 1.370636 1.382314 1.428649 1.400700 1.469645 1.469276 1.480697 1.479705 1.497333 1.351586 1.359975 1.235911 1.233584 1.078446 1.214133 1.374958 0.843860 0.884941 0.911106 1.047858 0.981724 1.066634 1.057070 1.053568 1.060275 1.161124 1.112524 1.132249 1.119821 1.137161 1.183601 1.179294 1.219061 1.158074 1.170042 1.240913 1.352853 1.392578 1.434706 1.229616 1.239596 1.198763 1.377524 1.141796 1.098919 1.231833 1.394262 1.463290 1.059166 1.183522 1.254593 1.367451 1.773893 1.715916 1.448639 1.116298 1.064847 0.955178 0.960851 0.961383 0.955716 0.984262 1.074428 1.040555 1.075211 1.077380 1.163535 1.102003 1.075597 1.198137 1.043492 1.167221 1.058682 1.174547 1.121447 1.209819 0.986329 1.227193 1.306370 1.117740 1.217321 1.159333 1.036030 1.165699 1.202616 1.221987 1.238677 1.285696 1.297628 1.285658 1.223156 1.392838 1.413315 1.440945 1.432661 1.441432 1.495604 1.317675 1.324937 1.257897 1.262913 1.371203 1.381884 1.222450 1.189828 1.207743 1.509901 1.156946 1.371625 1.201626 1.524164 1.429522 1.363244 1.682871 1.627124 1.502606 1.471616 1.500307 1.574642 1.495662 1.504818 1.639640 1.690340 1.521516 1.505316 1.726764 1.473906 1.595978 1.894325 1.642394 2.040050 2.163119 1.835401 2.008770 1.928838 1.739654 1.752534 1.900952 2.315158 1.945474 1.900054 2.353180 1.964661 2.253364 1.903599 2.150921 1.972976 1.735493 1.428546 1.836316 2.074805 1.957379 2.264694 2.584822 1.895199 1.856689 2.582287 1.870863 2.032031 2.136867 1.836528 2.986714 2.962942 3.409979 3.099438 3.036295 2.937920 2.984097 2.908133 2.949104 3.063727 3.387777 3.061626 2.703356 2.980169 3.014178 3.021780 2.997002 2.959870 3.069992 2.940742 2.835169 2.695489 2.610529 2.641002 2.627298 2.630307 2.588620 2.636306 2.636271 2.618254 2.562424 2.591179 2.588201 2.627382 2.681063 2.570939 2.700748 2.746018 2.729830 2.637894 3.515722 2.807814 3.025107 2.721391 2.729444 2.797294 2.828496 2.822686 2.726180 2.835027 57.405623 57.410079 57.405747 57.413843 57.415370 57.414889 57.413671 57.408698 57.401348 57.391947 57.384879 57.386632 57.379843 57.380405 57.372245 57.370483 57.386544 57.401795 80.061181 7.537487948686D+02 PT5054.900S 2017-07-31T15:22:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.005579 -0.390028 -0.387254 -0.382430 -0.386329 -0.383625 -0.471958 -0.384501 -0.341340 -0.442895 -0.490615 -0.198318 -0.357308 -0.186078 -0.546095 -0.191583 -0.170233 -0.700454 -0.175118 0.206371 0.198839 0.195552 0.202174 0.204265 0.199943 0.217341 0.202697 0.225936 0.223819 0.204760 0.209033 0.204520 0.192762 0.184884 0.213941 0.204747 0.208920 0.250091 0.249305 0.236479 0.195364 0.195532 0.233494 0.206725 0.210178 0.233911 0.232153 0.209097 0.210433 0.217313 0.00000 -9.89883 -9.89832 -9.89739 -9.89571 -9.89553 -9.89523 -9.89514 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0.72532 0.61850 0.85933 0.87824 0.90856 0.06124 0.13637 0.19649 1.17431 0.81424 0.72590 0.62547 0.82914 0.90049 0.92069 0.04618 0.14066 0.20350 1.17429 0.81420 0.72505 0.65249 0.87194 0.88131 0.91314 0.09445 0.15137 0.18655 1.17433 0.81423 0.72518 0.62373 0.86052 0.88275 0.90030 0.06588 0.15411 0.17745 1.17431 0.81425 0.72509 0.61104 0.86052 0.89840 0.89456 0.04872 0.14654 0.16470 1.17425 0.81424 0.72769 0.64029 0.87508 0.87353 0.93937 0.08231 0.12208 0.18187 1.17429 0.81421 0.72453 0.66142 0.88993 0.86084 0.91288 0.15707 0.09138 0.18992 1.17447 0.81407 0.75542 0.47577 0.89968 0.75943 0.91550 0.02670 0.24207 0.11364 1.17431 0.81429 0.72466 0.60637 0.85678 0.89175 0.90029 0.04887 0.15901 0.16897 1.17449 0.81411 0.75686 0.48239 0.89394 0.75787 0.91650 0.01230 0.25062 0.12130 1.17426 0.81420 0.72574 0.68945 0.87758 0.88488 0.91858 0.12954 0.14210 0.18012 1.17448 0.81410 0.75679 0.47163 0.76641 0.89203 0.91445 0.22890 0.03001 0.11801 1.17449 0.81412 0.75670 0.47482 0.76833 0.88551 0.91667 0.23694 0.02585 0.11857 1.17427 0.81434 0.72468 0.68850 0.87864 0.91211 0.90639 0.15985 0.22477 0.21479 1.17468 0.81374 0.78832 0.33598 0.83178 0.88061 0.78279 0.18430 0.15077 0.21513 0.51295 0.28860 0.51339 0.28897 0.51338 0.29632 0.51378 0.29029 0.51331 0.29061 0.51331 0.29139 0.51297 0.27896 0.51392 0.28915 0.51266 0.26475 0.51273 0.26560 0.51092 0.29256 0.51351 0.28220 0.51421 0.28663 0.51359 0.29737 0.51314 0.30692 0.51225 0.27433 0.51308 0.28695 0.51149 0.28390 0.50494 0.24701 0.50495 0.24736 0.51575 0.26147 0.51389 0.29444 0.51395 0.29435 0.51590 0.26177 0.51264 0.28444 0.50904 0.28399 0.51555 0.26562 0.51578 0.26316 0.51089 0.28217 0.51091 0.27947 0.51142 0.27295 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 44 45 46 47 48 49 50 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.020670 -0.381627 -0.373450 -0.364461 -0.372569 -0.380593 -0.464773 -0.378481 -0.338140 -0.430709 -0.476462 -0.176752 -0.345298 -0.180382 -0.536458 -0.166814 -0.171994 -0.698323 -0.158117 0.198454 0.197637 0.190301 0.195934 0.196082 0.195307 0.208069 0.196927 0.222583 0.221669 0.196521 0.204287 0.199162 0.189045 0.179939 0.213418 0.199963 0.204602 0.248044 0.247688 0.222779 0.191670 0.191692 0.222327 0.202915 0.206976 0.218830 0.221064 0.206943 0.209620 0.215625 0.00000 1.08139352e+00 1.15956264e+00 -3.25326175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7486 2.9473 -0.8269 4.1140 -160.2705 -130.3003 -115.3031 -30.4696 5.6743 1.7869 -24.9792 4.9910 19.9882 -30.4696 5.6743 1.7869 344.1360 34.1493 5.6881 65.8695 223.8372 -48.0682 -6.1254 12.4706 -2.4728 -15.1695 -17554.9866 -3431.1935 -290.8206 -2320.0878 300.3991 -592.8655 16.9271 -39.3794 -1.8794 -3421.8345 -2217.0145 -589.2359 91.6773 -4.5406 -95.3527 0 -758.1370543 6.863E-9 3.567E-6 -18.5714235,3.7106955,14.860728,-22.6534342,4.2186977,1.3285336 C01 [X(C18H31N1)] 1.0813935 1.1595626 -0.3253262 @ 0.000010630 0.000021339 -0.000002807 -0.000001833 -0.000001790 0.000000093 0.000003601 0.000001318 -0.000000010 0.000002752 0.000008552 -0.000001860 0.000000366 0.000000482 0.000002448 -0.000003750 0.000003711 -0.000000012 -0.000004359 -0.000001919 -0.000004952 0.000002085 -0.000004171 0.000007071 -0.000006080 0.000003163 -0.000001411 -0.000003485 0.000001243 0.000001483 0.000001085 -0.000006161 -0.000004506 0.000002855 0.000006341 0.000001870 0.000001942 0.000000125 0.000000719 0.000001295 -0.000002881 0.000000410 0.000000335 -0.000001950 0.000000338 -0.000006718 0.000003449 -0.000000119 0.000007836 -0.000000673 -0.000008039 0.000000427 0.000002493 -0.000000705 -0.000009418 -0.000011201 0.000006316 0.000000770 0.000000739 0.000000379 0.000000388 0.000001915 0.000000775 0.000001072 0.000001550 0.000000910 0.000000679 0.000000512 -0.000000187 0.000000718 0.000001098 0.000001556 0.000000818 0.000001840 0.000000937 -0.000000394 -0.000000799 -0.000001323 0.000001314 0.000000721 -0.000001837 -0.000000223 0.000001180 0.000001519 0.000000622 0.000001670 0.000002178 0.000003849 0.000001081 -0.000000139 0.000002589 -0.000000547 0.000001307 -0.000005313 0.000000646 -0.000001087 0.000000918 -0.000004270 0.000000576 -0.000001045 -0.000004012 0.000000635 0.000000453 -0.000004634 -0.000000490 0.000000593 -0.000004521 -0.000000918 -0.000001937 0.000001927 -0.000003016 0.000000882 0.000003201 0.000002483 0.000002426 0.000003478 0.000001246 0.000000608 -0.000002554 -0.000002467 -0.000002368 -0.000000612 -0.000000566 -0.000005020 -0.000002387 -0.000000055 0.000000681 -0.000008591 -0.000000383 0.000002858 -0.000002493 -0.000001834 -0.000000042 -0.000000081 0.000000899 -0.000001618 -0.000004751 -0.000001837 0.000002591 -0.000002140 0.000000949 -0.000002559 0.000001010 0.000000272 -0.000002343 -0.000000888 0.000001326 -0.000001536 -0.000000758 0.000001867 230.19929999999988 AuxInfo=1/0/N:18,13,9,8,11,16,17,15,14,12,7,5,3,2,4,6,10,19,1/CRV:6.3,7.3,9.3,10.3,18.2,19.1/rA:50N1CCCCCCCCCCC3CC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s8;s6;s8;s7;s9;s12;s14;s11;s15s16;s13;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000106337 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:18,13,9,8,11,16,17,15,14,12,7,5,3,2,4,6,10,19,1/CRV:6.3,7.3,9.3,10.3,18.2,19.1/rA:50N1CCCCCCCCCCC3CC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s8;s6;s8;s7;s9;s12;s14;s11;s15s16;s13;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28745.inp" -scrdir="/scratch/" chk=000106337-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 000106337 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 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 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| 0.000137 0.000035 0.076434 0.024366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011648e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.1566839310 252 580 252 73 73 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 50 50 50 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 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:18,13,9,8,11,16,17,15,14,12,7,5,3,2,4,6,10,19,1/CRV:6.3,7.3,9.3,10.3,18.2,19.1/rA:50N1CCCCCCCCCCC3CC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s8;s6;s8;s7;s9;s12;s14;s11;s15s16;s13;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.121346 0.000000 7.520827 1.545700 0.000000 5.011821 1.545162 2.579701 0.000000 8.689175 2.576110 1.544557 3.959163 0.000000 3.567131 2.572351 3.957073 1.544390 5.148443 0.000000 10.071093 3.967450 2.585769 5.165435 1.553929 6.504819 0.000000 12.488160 7.805130 7.653559 9.237554 6.380920 9.704930 6.705430 0.000000 11.130559 6.477542 6.398179 7.852172 5.271232 8.320237 5.777028 1.545231 0.000000 2.666858 3.951283 5.144042 2.564385 6.489376 1.555046 7.729770 11.197760 9.781315 0.000000 13.599021 8.487503 8.059257 9.947000 6.679059 10.608146 6.639620 1.557288 2.594201 12.089928 0.000000 11.229524 5.121255 3.927623 6.468931 2.545218 7.693562 1.514467 5.820774 5.189415 9.018731 5.536548 0.000000 10.075953 6.105116 6.398205 7.382039 5.500186 7.575161 6.368346 2.581992 1.545529 9.023184 3.977377 6.036925 0.000000 12.182810 6.118212 4.939903 7.452311 3.598454 8.666862 2.551057 5.394320 4.910752 9.986178 4.807138 1.358354 6.039301 0.000000 13.372593 7.374022 6.314813 8.784554 4.871880 9.908676 3.975191 4.889787 4.857593 11.292272 3.976654 2.557027 6.168538 1.522839 0.000000 13.404416 7.896288 7.267700 9.392498 5.792677 10.210152 5.530732 2.552199 3.124632 11.695778 1.515157 4.266291 4.527722 3.533436 2.555091 0.000000 13.420420 7.665320 6.814615 9.104448 5.377342 10.086101 4.812133 3.623838 3.761377 11.508929 2.555120 3.543371 5.220620 2.502320 1.522551 1.358113 0.000000 8.716684 4.967050 5.440360 6.097506 4.860402 6.232493 5.933720 3.959027 2.573701 7.623765 5.167051 5.977869 1.544628 6.146842 6.636105 5.495958 5.889760 0.000000 1.193649 5.098024 6.433660 3.884737 7.673953 2.526660 9.005838 11.862867 10.472951 1.473295 12.885650 10.219034 9.536390 11.180300 12.420366 12.606580 12.537980 8.146963 0.000000 6.164903 1.110188 2.180371 2.180977 2.799087 2.803512 4.250060 7.091090 5.689412 4.245105 7.874880 5.237505 5.213409 6.062540 7.238140 7.457555 7.309612 3.963830 5.232133 0.000000 6.155836 1.109847 2.179741 2.180672 2.807254 2.797402 4.257303 7.776096 6.566512 4.243458 8.527976 5.237303 6.100334 6.349223 7.485992 7.904160 7.810715 5.117320 5.225658 1.776090 0.000000 7.727641 2.182367 1.110363 2.814548 2.180612 4.249670 2.814854 8.526807 7.351894 5.265650 8.857630 4.213314 7.386792 5.348470 6.734858 7.939520 7.433827 6.490244 6.609770 3.097234 2.533259 0.000000 7.728267 2.181239 1.110104 2.805862 2.179554 4.247562 2.811666 7.920386 6.592781 5.257741 8.244034 4.223950 6.684719 5.015235 6.469825 7.508371 6.917787 5.635351 6.607311 2.539285 3.095791 1.776838 0.000000 5.315859 2.179562 2.811263 1.110068 4.246827 2.181982 5.283781 9.450381 8.001691 2.787798 10.089172 6.652827 7.620512 7.500995 8.894127 9.573723 9.177017 6.260209 4.165210 2.532299 3.095520 3.145521 2.580089 0.000000 5.314176 2.179679 2.804914 1.110133 4.248340 2.182319 5.283250 9.976893 8.649717 2.791605 10.607417 6.647654 8.257008 7.729791 9.093098 9.924809 9.578679 7.052123 4.165184 3.095966 2.537492 2.582487 3.122490 1.778061 0.000000 8.721974 2.810602 2.184158 4.250077 1.109122 5.270574 2.181297 5.491651 4.273264 6.673684 5.886882 2.777619 4.498064 3.506831 4.667912 5.184864 4.861526 3.837016 7.765475 2.575931 3.138302 3.098865 2.538844 4.438668 4.785285 0.000000 8.718255 2.808119 2.181343 4.252428 1.109876 5.268976 2.186117 6.336649 5.371923 6.676567 6.721369 2.763743 5.487824 3.970979 5.031490 5.794129 5.573784 5.008341 7.764311 3.124378 2.581927 2.536279 3.096319 4.786187 4.448499 1.776113 0.000000 3.625121 2.811262 4.256312 2.185328 5.275444 1.106739 6.693272 9.152057 7.734448 2.185574 10.137215 7.784008 6.887030 8.641124 9.821332 9.887576 9.832058 5.477110 2.771600 2.586257 3.128679 4.793226 4.453994 2.541201 3.100033 5.162181 5.454406 0.000000 3.619311 2.814888 4.254540 2.185127 5.280589 1.106720 6.696005 9.700697 8.408614 2.185235 10.658666 7.783630 7.591209 8.844325 10.006347 10.233350 10.212726 6.372449 2.767282 3.144237 2.583763 4.445844 4.789671 3.099601 2.538212 5.467340 5.165689 1.776532 0.000000 10.205643 4.236995 2.792746 5.264291 2.176670 6.666063 1.110735 7.695435 6.822175 7.788692 7.600462 2.165200 7.361384 3.287777 4.631683 6.402312 5.669709 6.904262 9.110953 4.768699 4.433127 2.563323 3.112325 5.445154 5.145682 3.089464 2.536053 7.027187 6.800484 0.000000 10.235496 4.262882 2.825518 5.293447 2.187738 6.694363 1.108057 6.987776 5.972432 7.817238 6.840870 2.158860 6.639541 2.676889 4.199056 5.822264 4.936112 6.099688 9.140363 4.447194 4.797440 3.155109 2.596774 5.176613 5.473416 2.529382 3.099941 6.826292 7.056268 1.781040 0.000000 12.908077 8.583043 8.541690 9.960279 7.344763 10.316376 7.734469 1.109271 2.182865 11.781285 2.186088 6.900446 2.832159 6.433241 5.904367 3.493882 4.551376 4.273000 12.354498 7.785807 8.571472 9.460541 8.768006 10.144597 10.762394 6.401526 7.322884 9.674278 10.326137 8.745943 7.962900 0.000000 12.420950 7.790007 7.703300 9.260177 6.391239 9.673542 6.790132 1.110298 2.179457 11.201669 2.187369 5.858170 2.794790 5.619750 5.068013 2.782773 4.010240 4.230378 11.825822 7.153295 7.603680 8.504905 8.118463 9.599347 9.942087 5.605822 6.154047 9.179222 9.543520 7.697070 7.238132 1.776962 0.000000 11.357970 6.775691 6.631979 8.058752 5.610163 8.570026 6.012136 2.180222 1.110712 9.959352 2.838076 5.515120 2.181096 5.055948 5.074690 3.508296 3.878375 2.813235 10.680496 5.928092 7.033994 7.634818 6.641371 8.056267 8.903548 4.556005 5.911753 7.929520 8.793824 7.105482 6.002681 2.524277 3.095302 0.000000 10.836174 5.748458 5.503046 7.187190 4.271695 7.807892 4.701110 2.178275 1.108473 9.288767 2.802191 4.092146 2.180153 3.908488 4.007731 2.747679 3.157826 2.788721 10.094205 5.083982 5.833055 6.403706 5.742529 7.363744 7.900773 3.332847 4.376043 7.344932 7.888697 5.733987 4.960167 3.095057 2.547280 1.773841 0.000000 13.802781 8.720881 8.243106 10.116459 6.942691 10.815651 6.829713 2.191685 2.831248 12.245587 1.108152 5.820896 4.283359 4.926635 4.200957 2.158077 2.679737 5.308973 13.069504 8.056135 8.896628 9.088345 8.279893 10.138064 10.818294 6.091370 7.153463 10.300299 10.975485 7.839153 6.851824 2.541035 3.102181 2.623095 3.124522 0.000000 14.547429 9.500890 9.085915 10.978043 7.672441 11.606396 7.596060 2.179793 3.530012 13.104303 1.109878 6.401075 4.757973 5.654286 4.618420 2.160118 3.274011 6.076969 13.865362 8.901611 9.477835 9.851002 9.311523 11.157321 11.623050 6.922323 7.634848 11.133384 11.605856 8.509688 7.842645 2.452318 2.523750 3.810517 3.829430 1.781962 0.000000 3.199820 4.244167 5.269987 2.802689 6.672795 2.194279 7.814444 11.371337 9.899321 1.107492 12.205592 9.155348 9.215582 10.025823 11.380056 11.841551 11.567331 7.750894 2.105939 4.437632 4.781753 5.457516 5.147551 2.567520 3.128986 6.797709 7.031963 2.541243 3.102100 7.918443 7.744114 11.934008 11.480956 9.954981 9.424783 12.261945 13.252975 0.000000 3.200191 4.243096 5.263381 2.797840 6.672550 2.193984 7.811494 11.816767 10.433856 1.107501 12.640504 9.150365 9.753509 10.196965 11.536079 12.129425 11.889410 8.407997 2.106241 4.782376 4.441777 5.148781 5.434988 3.115977 2.566315 7.028899 6.806704 3.102164 2.544040 7.711931 7.941966 12.468217 11.773828 10.655386 9.853024 12.832673 13.650954 1.777749 0.000000 11.381541 5.369184 4.332448 6.773468 2.899932 7.902542 2.230436 5.805223 5.349644 9.277650 5.586322 1.102593 6.108716 2.121840 2.777391 4.249955 3.796993 6.199442 10.414458 5.546093 5.253666 4.511128 4.859577 7.122038 6.892469 3.223051 2.671938 8.035384 7.837379 2.579358 3.124917 6.910844 5.635960 5.871622 4.263177 6.066201 6.343503 9.538530 9.368034 0.000000 10.021544 6.100465 6.464216 7.427335 5.513272 7.557816 6.451108 2.797327 2.177488 9.051167 4.243442 6.060418 1.109494 6.225158 6.289392 4.638985 5.474188 2.181415 9.517006 5.315950 5.894310 7.366267 6.924316 7.820556 8.229361 4.639658 5.277203 6.949127 7.412791 7.356590 6.896452 3.145718 2.550797 3.094195 2.542394 4.794946 4.903415 9.372800 9.722215 5.934630 0.000000 10.551792 7.047395 7.421300 8.241224 6.582767 8.310442 7.441619 2.824262 2.182446 9.704119 4.286449 7.087601 1.109418 6.993560 7.017089 5.138213 5.922570 2.182926 10.103736 6.096978 7.059527 8.432211 7.655733 8.440862 9.165393 5.560474 6.589021 7.530829 8.340573 8.450430 7.658333 2.621324 3.127989 2.530246 3.096185 4.498035 4.914801 9.869521 10.501503 7.170556 1.774755 0.000000 12.195070 6.216881 4.991052 7.438188 3.855439 8.697349 2.776253 5.744984 5.114614 9.938830 5.129249 2.122573 6.269439 1.102060 2.237648 4.052004 2.867750 6.228824 11.168211 6.100670 6.629892 5.466829 4.820203 7.323072 7.764274 3.666821 4.484543 8.628698 9.009323 3.570963 2.438335 6.703672 6.153230 5.023297 4.196335 5.010872 6.037395 9.856508 10.186640 3.097166 6.630823 7.169535 0.000000 13.457763 7.488929 6.495190 8.944057 4.994873 10.018851 4.198413 5.004695 5.127239 11.439870 4.198807 2.684390 6.322190 2.165466 1.106301 2.683899 2.165900 6.889054 12.531559 7.427128 7.438803 6.825520 6.824922 9.184175 9.190059 4.907153 4.911038 9.985331 9.995715 4.714066 4.676276 6.055314 4.938999 5.556789 4.260552 4.677970 4.702752 11.630797 11.635854 2.443093 6.248207 7.197917 3.129287 0.000000 14.306801 8.258790 7.093352 9.613058 5.724521 10.808174 4.628656 5.747860 5.804276 12.145367 4.638131 3.293923 7.179913 2.163978 1.110382 3.300068 2.165365 7.646788 13.322902 8.166971 8.422583 7.437405 7.157270 9.658618 9.870945 5.594040 5.950861 10.751783 10.947023 5.159623 4.709600 6.698200 5.986200 5.906456 5.019541 4.723401 5.151222 12.184321 12.352487 3.579985 7.349324 7.981179 2.569342 1.784713 0.000000 13.365109 7.872338 7.288853 9.405067 5.768334 10.186813 5.568126 2.886733 3.555452 11.703163 2.228698 4.237423 4.735699 3.779144 2.772959 1.102957 2.120917 5.755991 12.586850 7.521074 7.729953 7.874008 7.682789 9.707917 9.870062 5.286085 5.563134 9.929901 10.094390 6.330930 6.055098 3.867591 2.670056 4.198601 3.093063 3.123757 2.584145 11.947695 12.082516 3.936189 4.583724 5.406753 4.532458 2.440354 3.586948 0.000000 13.584459 7.919213 7.052824 9.283171 5.732812 10.280867 5.142173 3.894209 3.881859 11.649750 2.783747 4.068957 5.393253 2.874079 2.237783 2.122845 1.101870 5.955566 12.692540 7.488288 8.204446 7.739058 6.986722 9.227666 9.815354 5.124321 6.112419 9.966803 10.517489 6.061191 5.029680 4.672267 4.532773 3.677366 3.426413 2.444522 3.554881 11.606433 12.079389 4.555025 5.850937 6.001374 2.808548 3.129347 2.566764 3.096863 0.000000 8.318348 3.970715 4.365399 5.211971 3.771019 5.519287 4.916848 4.268188 2.835167 6.970648 5.302436 5.080318 2.196682 5.413158 6.072601 5.318520 5.558099 1.107552 7.638393 3.036049 4.125368 5.401216 4.632918 5.427363 6.107716 2.779436 3.927976 4.901542 5.651001 5.850250 5.144149 4.822777 4.442697 3.177226 2.595728 5.505513 6.279011 7.130879 7.665095 5.307858 2.544434 3.108150 5.538986 6.294473 7.101776 5.502157 5.709379 0.000000 8.949986 5.315011 5.690503 6.319512 5.215933 6.513218 6.163425 4.288867 2.840353 7.799937 5.339402 6.275376 2.198499 6.285375 6.827798 5.763402 6.003292 1.106595 8.358072 4.259806 5.672026 6.787287 5.668956 6.287751 7.322801 4.141036 5.574096 5.696201 6.825881 7.182287 6.129946 4.499569 4.802970 2.627298 3.143564 5.248853 6.290874 7.770688 8.633335 6.668050 3.108054 2.550420 6.175258 7.244170 7.757526 6.210766 5.864180 1.786681 0.000000 8.029287 5.070137 5.830217 6.041681 5.451844 5.900020 6.684917 4.781270 3.538729 7.240292 6.109467 6.842810 2.206203 7.134362 7.654621 6.483067 6.946876 1.105751 7.580243 4.046336 5.129507 6.848207 6.087872 6.278051 7.031522 4.522714 5.502786 5.055706 5.971070 7.582566 6.899548 4.969367 4.917347 3.828245 3.808879 6.303264 6.948956 7.433894 8.085888 6.992743 2.531009 2.531814 7.246886 7.837497 8.687446 6.651832 7.051226 1.789274 1.788145 0.000000 C18H31N 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 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:18,13,9,8,11,16,17,15,14,12,7,5,3,2,4,6,10,19,1/CRV:6.3,7.3,9.3,10.3,18.2,19.1/rA:50N1CCCCCCCCCCC3CC3CC3C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s8;s6;s8;s7;s9;s12;s14;s11;s15s16;s13;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s10;s10;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4388673 0.1009428 0.0834905 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= 15576 NPrTT= 76737 LenC2= 12540 LenP2D= 37718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.37D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -757.672719796535 -757.798891145637 -0.126171349102 -758.020894023828 -0.222002878191 -756.949305259824 1.071588764004 -757.983824612073 -1.034519352248 -758.136254468312 -0.152429856239 -758.136600362858 -0.000345894546 -758.136803240575 -0.000202877717 -758.136840688692 -0.000037448117 -758.137080270486 -0.000239581794 -758.137079738459 0.000000532027 -758.137080504319 -0.000000765860 -758.137080562691 -0.000000058372 -758.137080581212 -0.000000018521 -758.137080583230 -0.000000002017 -758.137080583297 -0.000000000067 -758.137080583324 -0.000000000028 -758.137080583 17 7.537485708780e+02 -4.321337198305e+03 1.527294862913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429007. IVT= 212614 IEndB= 212614 NGot= 939524096 MDV= 431192102 LenX= 431192102 LenY= 431128157 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= 31878 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516230910. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 2.25D+02 5.91D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.99D+01 3.62D+00. 150 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.37D-01 8.33D-02. 150 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.58D-04 8.11D-04. 56 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.13D-08 3.10D-05. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 8.17D-13 9.11D-08. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.21D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 660 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.478 -8.485 204.194 4.932 -8.557 156.467 326.695 -8.870 329.901 24.379 -26.052 294.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3875.100S 2017-07-31T15:38:48.000+02:00 -14.01087 -9.94707 -9.94689 -9.91599 -9.90525 -9.89884 -9.89833 -9.89739 -9.89571 -9.89553 -9.89525 -9.89514 -9.89355 -9.89330 -9.89221 -9.88795 -9.88583 -9.88017 -9.87908 -0.83390 -0.75090 -0.73861 -0.72893 -0.71683 -0.70066 -0.68382 -0.66154 -0.63685 -0.61125 -0.58658 -0.56169 -0.53406 -0.52722 -0.52044 -0.50641 -0.49195 -0.48439 -0.46162 -0.44820 -0.42513 -0.41684 -0.40527 -0.40090 -0.39445 -0.38959 -0.38172 -0.37887 -0.37227 -0.36455 -0.35395 -0.34976 -0.34570 -0.34320 -0.33522 -0.32594 -0.31491 -0.31225 -0.30512 -0.30109 -0.29857 -0.29688 -0.29242 -0.29114 -0.28908 -0.28551 -0.28377 -0.28099 -0.27616 -0.27491 -0.27225 -0.26973 -0.21222 -0.20253 -0.02440 -0.01048 -0.00626 0.00350 0.05916 0.07081 0.07337 0.08372 0.09347 0.09646 0.09970 0.10689 0.10936 0.11590 0.12158 0.12318 0.12576 0.12743 0.13715 0.14130 0.14295 0.14694 0.15061 0.15221 0.15719 0.15845 0.16289 0.16571 0.17006 0.17434 0.17777 0.18304 0.18367 0.18549 0.18834 0.19245 0.19367 0.19859 0.20116 0.21046 0.21175 0.21634 0.21765 0.22341 0.22751 0.23517 0.24075 0.24685 0.24986 0.25609 0.25946 0.27225 0.27881 0.28030 0.28271 0.29014 0.29342 0.29551 0.30059 0.30792 0.30885 0.30978 0.31952 0.32215 0.32662 0.33301 0.33841 0.34604 0.35035 0.35568 0.36050 0.36305 0.36506 0.37501 0.37853 0.39005 0.39620 0.40012 0.41273 0.42368 0.42955 0.43568 0.43700 0.43885 0.45606 0.45722 0.46523 0.47261 0.47990 0.48557 0.49020 0.49741 0.50114 0.51357 0.52119 0.52470 0.53097 0.54283 0.55288 0.56767 0.57501 0.61646 0.62413 0.63259 0.64349 0.65457 0.66263 0.67414 0.72489 0.76990 0.79319 0.82190 0.82352 0.83845 0.86183 0.88622 0.90324 0.90508 0.91269 0.93798 0.94903 0.95738 0.96888 0.97701 0.98339 0.99754 1.00018 1.00997 1.01672 1.03203 1.03668 1.03923 1.07716 1.08867 1.09532 1.09992 1.10843 1.12172 1.13313 1.14333 1.15405 1.15591 1.16252 1.16810 1.18759 1.20583 1.21515 1.23432 1.24702 1.27610 1.29535 1.30055 1.32599 1.33139 1.34324 1.37156 1.38751 1.42347 1.44144 1.53307 22.39771 22.43921 22.46738 22.51270 22.52860 22.56793 22.59247 22.60451 22.63047 22.63629 22.64865 22.66053 22.67215 22.67608 22.68025 22.69129 22.71104 22.74984 31.48646 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 44 45 46 47 48 49 50 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.020657 -0.381683 -0.373488 -0.364497 -0.372573 -0.380609 -0.464787 -0.378486 -0.338176 -0.430716 -0.476378 -0.176760 -0.345316 -0.180433 -0.536417 -0.166914 -0.172056 -0.698295 -0.158143 0.198480 0.197657 0.190325 0.195951 0.196098 0.195325 0.208073 0.196941 0.222600 0.221688 0.196526 0.204291 0.199158 0.189058 0.179940 0.213425 0.199949 0.204590 0.248047 0.247690 0.222774 0.191670 0.191691 0.222351 0.202948 0.207005 0.218860 0.221096 0.206941 0.209613 0.215624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C C C C C C C C C C -0.020657 0.014454 0.012788 0.026925 0.032441 0.063680 -0.063970 0.009730 0.055190 0.065020 -0.071838 0.046013 0.038045 0.041918 -0.126464 0.051945 0.049041 -0.066117 -0.158143 0.00000 1.14314631e+00 -1.09666362e+00 3.33292159e-01 2.45477527e+02 -8.48478341e+00 2.04194336e+02 4.93215614e+00 -8.55735342e+00 1.56466687e+02 -7.4979 -4.0345 -0.0002 0.0004 0.0008 6.5015 11.3888 17.1433 25.3491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6127 17.0279 24.8858 29.6951 31.2368 45.2497 60.8458 69.6678 76.8541 85.4770 97.0068 106.2322 128.6795 134.9721 140.4650 152.4323 156.1922 174.2530 201.2020 220.8919 235.5954 249.6050 264.5703 315.5657 350.5316 368.8242 371.7437 386.4615 420.2186 453.4284 469.0986 499.7539 526.3704 547.8048 721.9765 725.0462 728.3618 751.3823 764.9533 787.4248 810.7955 811.9719 842.4223 883.1023 885.5281 913.2659 918.1409 921.6873 956.8648 969.0235 974.2174 979.7733 990.1150 994.5883 1000.6957 1022.9904 1035.7375 1045.3619 1064.8047 1065.2442 1073.3931 1079.5542 1080.8464 1088.1843 1101.8519 1113.0642 1118.4723 1159.2960 1177.4810 1198.9804 1207.6235 1208.5310 1210.8469 1241.7395 1247.2090 1254.4848 1266.0704 1273.4013 1276.0878 1278.7451 1281.5366 1287.5784 1289.5391 1291.9442 1293.9091 1294.6723 1300.6040 1308.3967 1322.9823 1332.5481 1335.5787 1340.3836 1350.8213 1355.8382 1357.7043 1386.8465 1446.6279 1455.7720 1457.1704 1458.3738 1460.4575 1462.4545 1463.2704 1467.1144 1469.2394 1476.3476 1477.3047 1478.7963 1485.5840 1487.9624 1679.2301 1686.8627 2196.7413 2951.1543 2952.4634 2953.5384 2954.0102 2957.6753 2957.9961 2959.3130 2963.2601 2966.2945 2966.6233 2968.8348 2985.0959 2986.9506 2995.6733 2996.2700 2996.8755 3008.6561 3009.4725 3022.1420 3023.9849 3033.7926 3035.2225 3036.5544 3041.9496 3061.3531 3062.4384 3065.1445 3065.6132 3069.0656 3073.1348 3081.8670 4.8694 4.1309 2.2446 3.9191 3.6313 3.7721 2.2782 1.9008 2.9186 2.2167 2.5505 2.6244 2.6878 2.1667 2.4474 2.1092 2.7127 2.3123 3.2769 3.2353 1.1436 2.8917 2.7442 3.0096 3.6993 2.7170 3.5200 2.7687 2.9338 3.0075 2.9033 2.2950 3.2918 3.8813 1.0621 1.0910 1.0940 1.1802 1.2568 1.4813 1.5097 1.4207 1.9228 1.6072 1.4909 1.5577 3.6593 2.2306 1.6165 1.6713 1.2420 1.2126 2.4882 1.8439 3.6768 1.8697 2.9875 2.2251 2.7667 1.9847 2.7645 2.1617 3.1741 2.1710 1.9911 1.8672 1.3754 2.2008 1.5445 1.3558 1.2873 1.3608 1.4164 1.2921 1.2923 1.2859 1.2749 1.1953 1.2406 1.2092 1.1121 1.1120 1.2184 1.1589 1.1760 1.1109 1.2162 1.3018 1.3582 1.3739 1.4402 1.4657 1.5464 1.6404 1.6006 1.2180 1.0826 1.0932 1.0824 1.0931 1.0736 1.0704 1.0803 1.0709 1.0912 1.0457 1.0702 1.0951 1.0991 1.0864 6.3976 6.6655 12.4300 1.0591 1.0588 1.0603 1.0598 1.0593 1.0628 1.0597 1.0614 1.0569 1.0390 1.0605 1.0590 1.0969 1.0589 1.0961 1.0988 1.1002 1.1008 1.0998 1.1029 1.0960 1.1016 1.1030 1.1039 1.0988 1.0948 1.0953 1.1031 1.0996 1.0876 1.0893 0.0003 0.0007 0.0008 0.0020 0.0021 0.0046 0.0050 0.0054 0.0102 0.0095 0.0141 0.0174 0.0262 0.0233 0.0285 0.0289 0.0390 0.0414 0.0782 0.0930 0.0374 0.1061 0.1132 0.1766 0.2678 0.2178 0.2866 0.2436 0.3052 0.3643 0.3764 0.3377 0.5374 0.6862 0.3262 0.3379 0.3419 0.3926 0.4333 0.5411 0.5847 0.5519 0.8040 0.7385 0.6888 0.7655 1.8175 1.1165 0.8720 0.9246 0.6945 0.6858 1.4371 1.0747 2.1693 1.1528 1.8882 1.4327 1.8482 1.3269 1.8767 1.4843 2.1848 1.5147 1.4243 1.3630 1.0138 1.7427 1.2617 1.1484 1.1061 1.1710 1.2235 1.1738 1.1844 1.1923 1.2041 1.1420 1.1903 1.1650 1.0761 1.0862 1.1938 1.1397 1.1601 1.0971 1.2122 1.3130 1.4007 1.4374 1.5136 1.5515 1.6625 1.7767 1.7384 1.3802 1.3348 1.3651 1.3541 1.3698 1.3491 1.3488 1.3628 1.3581 1.3878 1.3428 1.3761 1.4110 1.4291 1.4172 10.6290 11.1749 35.3411 5.4347 5.4377 5.4498 5.4486 5.4598 5.4789 5.4680 5.4912 5.4794 5.3877 5.5072 5.5598 5.7658 5.5987 5.7979 5.8142 5.8678 5.8739 5.9182 5.9422 5.9433 5.9796 5.9923 6.0184 6.0673 6.0494 6.0632 6.1078 6.1022 6.0520 6.0956 0.4583 0.6437 4.3036 0.1454 0.6917 1.1833 0.5734 0.3767 1.8120 1.4071 0.8929 0.1590 0.9231 0.5298 0.4589 0.8071 0.1308 0.1909 0.0800 1.2537 0.0853 2.0995 2.0124 1.1330 2.4978 0.3272 0.4625 0.6928 0.7463 0.6023 0.9541 3.7405 3.1606 2.6571 12.5390 11.0699 0.0550 2.2925 0.2145 0.1946 5.2900 0.2905 2.2904 0.0152 2.8544 6.7185 3.4573 0.7238 10.0062 11.0811 26.9089 66.4922 5.2602 6.2146 0.7682 5.1665 2.3360 7.7021 1.9292 7.9772 4.4808 0.1523 1.2321 0.5712 6.1256 0.4149 0.3551 2.8049 2.1385 0.5664 15.0525 3.5779 0.8784 0.5314 0.4804 0.1327 0.1168 0.2656 1.4368 0.3132 0.1035 0.3832 0.8830 1.0719 0.4534 0.6332 0.7327 3.8794 0.2516 0.4427 1.9627 0.4946 0.9970 0.2450 2.1495 10.4253 6.7384 14.6918 0.5250 13.4279 0.1840 0.9919 1.0826 1.0187 2.7056 10.2488 4.5964 0.6958 10.7652 28.7379 0.1061 0.8605 16.5662 0.1930 1.1061 21.0930 7.7119 18.0199 42.3388 8.1159 28.6373 190.8406 15.6870 97.3436 0.2017 0.9486 44.1875 3.5499 3.7566 3.5851 12.2036 21.7644 3.0254 13.6659 2.7785 53.0636 112.8968 67.3185 46.7572 6.1289 98.7183 55.5297 15.8635 100.4559 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.15 0.15 0.10 0.07 0.00 -0.03 0.05 -0.03 -0.05 0.07 0.01 -0.04 0.06 -0.04 -0.03 0.10 0.05 0.01 0.05 -0.05 -0.03 -0.16 -0.01 -0.02 -0.15 -0.05 -0.02 0.09 0.07 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