Gaussian 09 GINC-KIMIK2068 CBGUSER 000216752 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:15,23,21,22,18,16,19,20,14,13,4,5,6,7,12,8,11,17,10,9,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s10;s9;s10;s11;s13;s12;s14s16;s17;s17;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14876.inp" -scrdir="/scratch/" chk=000216752.chk nprocshared=4 mem=3GB #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 000216752 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 16 14 14 12 12 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 15.9949146 14.0030740 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 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 11 4 5 8 6 7 11 6 24 25 7 26 27 28 29 30 31 9 32 33 10 13 12 14 15 17 34 35 16 36 18 37 38 39 40 18 41 19 20 42 21 43 22 44 23 45 23 46 47 1.2215 1.5015 1.4995 1.5019 1.4906 1.4843 1.4126 1.5435 1.111 1.1114 1.544 1.1095 1.1139 1.1158 1.113 1.1216 1.107 1.5118 1.1136 1.1158 1.4085 1.4055 1.5073 1.4067 1.5028 1.5071 1.1113 1.1144 1.3947 1.0891 1.3942 1.0903 1.0965 1.0979 1.1032 1.3988 1.0878 1.4037 1.4031 1.0885 1.3961 1.0949 1.398 1.0875 1.3993 1.0883 1.3979 1.0885 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 2 2 2 6 6 24 2 2 2 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 2 2 2 9 9 32 8 8 10 9 9 12 1 1 3 10 10 10 17 17 34 9 9 16 10 10 18 11 11 11 38 38 39 13 13 18 12 12 19 14 14 16 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 8 8 7 11 11 6 24 25 24 25 25 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 9 32 33 32 33 33 10 13 13 12 14 14 3 15 15 17 34 35 34 35 35 16 36 36 18 37 37 38 39 40 39 40 40 18 41 41 19 20 20 16 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 110.2188 110.415 111.6901 111.873 117.7345 122.8763 109.1944 108.3535 113.253 109.0636 109.8656 107.0101 108.2623 113.2877 108.2376 110.6369 109.3316 107.0036 111.5054 109.4147 107.7527 110.0375 110.3651 107.6601 111.1538 107.5975 111.389 108.9875 110.692 106.848 110.9614 112.6943 107.4166 110.3965 109.2483 105.9059 122.6807 117.8415 119.4735 122.5697 119.0773 118.3407 119.4901 122.4288 117.8672 112.1261 108.8991 111.1741 110.8694 108.5298 105.0177 120.9075 119.7196 119.3728 120.9943 119.3476 119.6558 112.3304 112.3348 109.5072 108.4047 107.0883 106.9007 119.6855 120.1541 120.1604 119.903 120.4983 119.5957 119.8615 120.0387 120.0998 120.1001 119.5772 120.3225 120.0399 120.2137 119.7463 120.246 119.9258 119.8279 120.2643 119.787 119.9487 119.7537 120.106 120.1402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 32 32 33 33 8 8 13 13 8 8 10 10 9 9 9 14 14 14 9 9 12 12 1 1 1 3 3 3 10 10 34 34 35 35 9 9 36 36 10 10 37 37 13 13 41 41 12 12 20 20 12 12 19 19 17 17 43 43 17 17 44 44 19 19 45 45 20 20 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 24 25 6 24 25 7 26 27 7 26 27 9 32 33 9 32 33 4 28 29 4 28 29 5 30 31 5 30 31 1 15 1 15 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 10 13 10 13 10 13 12 14 12 14 16 36 16 36 17 34 35 17 34 35 18 37 18 37 38 39 40 38 39 40 19 20 19 20 19 20 18 41 18 41 16 42 16 42 14 42 14 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -60.4058 -179.0828 62.3609 175.7228 57.0458 -61.5105 61.6095 -61.4896 -179.9814 -175.2607 61.6402 -56.8516 -177.7192 57.8966 -58.368 59.2625 -65.1216 178.6138 -53.7991 -175.7603 67.4588 96.885 -25.0763 -141.8572 55.3568 -63.9002 179.3059 -93.5778 147.1653 30.3714 13.4543 -171.7298 160.7008 -24.4834 55.7054 177.3062 -64.0196 173.9387 -64.4605 54.2138 -69.0633 52.5375 171.2117 -58.6471 59.7754 177.0084 66.0433 -175.5342 -58.3012 -176.3581 -57.9356 59.2974 66.2115 -114.5444 -168.11 11.134 -52.0356 127.2084 0.5466 179.2492 -178.6856 0.017 -179.1555 0.7431 0.1136 -179.9877 -125.1057 111.8236 -3.411 56.1826 -66.8881 177.8773 -0.0351 179.4224 178.7227 -1.8198 -115.366 122.1028 3.4843 69.9806 -52.5506 -171.169 80.3812 -100.253 -157.6664 21.6995 -42.8156 136.5503 -0.2254 179.8085 179.8756 -0.0905 -0.0763 179.9091 -179.5322 0.4533 0.2054 -179.7801 -179.8286 0.186 179.5926 -0.2173 0.2209 -179.589 -179.5769 0.2601 -0.2091 179.6279 -0.077 -179.9073 179.7315 -0.0988 0.0534 179.9836 -179.7844 0.1458 -0.0798 -179.9555 179.7507 -0.1251 0.0915 179.9672 -179.8386 0.0371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15364 LenP2D= 48304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.03D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00169 0.00214 0.00402 0.00498 0.00676 0.00766 0.00930 0.01116 0.01460 0.01484 0.01504 0.01627 0.02001 0.02026 0.02072 0.02083 0.02087 0.02093 0.02105 0.02106 0.02108 0.02117 0.02119 0.02126 0.02134 0.02146 0.02158 0.02476 0.02620 0.03650 0.04141 0.04587 0.04748 0.05052 0.05343 0.05472 0.05582 0.05940 0.06135 0.06342 0.06507 0.07047 0.07448 0.07857 0.08734 0.08848 0.08891 0.08983 0.09074 0.09856 0.10011 0.10131 0.12616 0.13445 0.13746 0.15173 0.15698 0.15844 0.15959 0.15995 0.16000 0.16000 0.16001 0.16004 0.16007 0.16010 0.16035 0.16108 0.16489 0.18704 0.21627 0.21751 0.21996 0.22006 0.22052 0.22591 0.23216 0.23469 0.24339 0.24451 0.24955 0.25147 0.25258 0.27014 0.28301 0.28996 0.29809 0.30839 0.31285 0.31426 0.31662 0.31729 0.31942 0.31991 0.32097 0.32177 0.32215 0.32271 0.32435 0.32455 0.32491 0.32553 0.32751 0.32933 0.33207 0.33323 0.33709 0.33920 0.34081 0.34236 0.34350 0.34775 0.34924 0.34985 0.34997 0.35034 0.35088 0.35120 0.35280 0.36889 0.41308 0.41399 0.41646 0.41868 0.43677 0.45116 0.45277 0.45678 0.45781 0.45889 0.46348 0.49517 0.50055 0.86450 RFO step: Lambda=-3.99788223D-09. 1 2 3 0.00269456 0.00000522 0.00000000 0.00000308 0.00000006 0.00000006 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.40395 2.80974 2.80148 2.81648 2.79286 2.78597 2.63364 2.90913 2.09052 2.11501 2.91693 2.11865 2.08723 2.08256 2.09497 2.09781 2.07983 2.88277 2.11448 2.09308 2.69696 2.68071 2.89603 2.68075 2.89212 2.88541 2.09490 2.08617 2.66775 2.07409 2.66653 2.07215 2.08907 2.08866 2.07808 2.67036 2.07046 2.68330 2.67759 2.07095 2.66606 2.07217 2.67421 2.07413 2.67531 2.07175 2.67009 2.07131 2.07082 1.93501 1.95817 1.97017 1.98430 2.09452 2.20436 1.92570 1.89538 1.94791 1.90651 1.90457 1.88292 1.92513 1.94230 1.90038 1.90210 1.91134 1.88195 1.92496 1.87736 1.90580 1.94459 1.90466 1.90596 1.92745 1.90668 1.92705 1.89614 1.91479 1.89106 1.97586 1.94047 1.86274 1.89682 1.92537 1.85903 2.13106 2.07210 2.07998 2.13073 2.07260 2.07927 2.11897 2.11442 2.04979 1.99873 1.89846 1.89761 1.89749 1.89126 1.87670 2.12174 2.07293 2.08851 2.12237 2.07144 2.08936 1.95414 1.95521 1.87258 1.88705 1.89530 1.89813 2.08134 2.09877 2.10306 2.09857 2.11713 2.06723 2.08831 2.09553 2.09934 2.10983 2.07600 2.09734 2.11009 2.08324 2.08985 2.09788 2.09351 2.09180 2.09649 2.09169 2.09500 2.08485 2.09952 2.09882 -1.02447 -3.11354 1.09619 3.03820 0.94912 -1.12433 1.02036 -1.09301 3.11814 -3.04890 1.12091 -0.95113 -2.95947 1.18264 -0.83794 1.12215 -1.01893 -3.03951 -0.94718 -3.07116 1.14568 2.19826 0.07427 -1.99207 0.94483 -1.13963 3.06559 -2.20089 1.99784 -0.08013 -0.01820 3.12248 3.12776 -0.01475 0.96666 3.05030 -1.12689 3.04900 -1.15055 0.95545 -1.17951 0.90412 3.01013 -0.96340 1.12742 -3.09140 1.17377 -3.01860 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0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00007 -0.00001 0.00006 -0.00001 -0.00006 0.00002 -0.00007 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00005 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00006 0.00009 -0.00001 -0.00003 0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00010 0.00002 -0.00002 0.00006 0.00003 0.00002 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00002 -0.00007 0.00004 0.00005 0.00003 0.00004 -0.00005 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00007 -0.00001 0.00008 -0.00001 -0.00002 0.00003 0.00018 0.00004 -0.00016 0.00001 -0.00010 0.00001 0.00000 0.00001 -0.00001 0.00001 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-0.00362 -0.00326 -0.00365 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00006 -0.00004 0.00000 -0.00002 -0.00003 -0.00004 -0.00047 -0.00063 -0.00009 -0.00025 0.00050 0.00053 0.00011 0.00014 0.00000 -0.00003 0.00016 0.00013 -0.00004 0.00001 -0.00007 -0.00002 0.00007 -0.00002 0.00010 0.00001 -0.00005 0.00004 -0.00011 -0.00002 2.40397 2.80974 2.80148 2.81647 2.79284 2.78601 2.63361 2.90915 2.09052 2.11499 2.91694 2.11863 2.08724 2.08256 2.09496 2.09779 2.07982 2.88280 2.11447 2.09309 2.69700 2.68070 2.89602 2.68074 2.89214 2.88540 2.09490 2.08622 2.66776 2.07409 2.66655 2.07215 2.08907 2.08865 2.07807 2.67035 2.07046 2.68330 2.67763 2.07095 2.66608 2.07218 2.67419 2.07413 2.67528 2.07176 2.67011 2.07131 2.07082 1.93500 1.95823 1.97026 1.98429 2.09449 2.20440 1.92565 1.89536 1.94793 1.90651 1.90460 1.88293 1.92502 1.94231 1.90036 1.90217 1.91137 1.88197 1.92499 1.87732 1.90577 1.94459 1.90466 1.90601 1.92744 1.90669 1.92702 1.89607 1.91484 1.89111 1.97589 1.94051 1.86269 1.89681 1.92534 1.85905 2.13110 2.07206 2.07998 2.13066 2.07258 2.07935 2.11896 2.11440 2.04982 1.99892 1.89850 1.89745 1.89750 1.89117 1.87672 2.12174 2.07294 2.08850 2.12238 2.07143 2.08936 1.95412 1.95524 1.87256 1.88706 1.89528 1.89814 2.08134 2.09877 2.10306 2.09869 2.11705 2.06718 2.08831 2.09552 2.09935 2.10985 2.07610 2.09723 2.11013 2.08321 2.08985 2.09789 2.09347 2.09183 2.09649 2.09169 2.09500 2.08483 2.09954 2.09882 -1.02457 -3.11362 1.09610 3.03792 0.94888 -1.12459 1.02056 -1.09283 3.11828 -3.04855 1.12124 -0.95083 -2.95965 1.18241 -0.83818 1.12184 -1.01928 -3.03988 -0.94713 -3.07109 1.14572 2.19785 0.07388 -1.99249 0.94487 -1.13950 3.06567 -2.20035 1.99846 -0.07955 -0.01818 3.12251 3.12726 -0.01525 0.96663 3.05023 -1.12690 3.04892 -1.15066 0.95539 -1.17956 0.90404 3.01010 -0.96354 1.12724 -3.09154 1.17362 -3.01878 -0.95438 -3.05463 -0.96385 1.10056 1.15639 -1.99573 -2.96161 0.16946 -0.92949 2.20158 0.03309 3.13736 -3.09793 0.00634 -3.13203 0.00863 -0.00065 3.14000 -2.35790 1.79857 -0.24015 0.82116 -1.30556 2.93891 -0.00771 3.12794 3.09767 -0.04986 -2.05005 2.10973 0.02776 1.09245 -1.03096 -3.11292 1.02251 -2.14435 -3.13341 -0.01709 -1.09868 2.01763 -0.00390 3.14055 3.13864 -0.00009 0.00321 -3.13894 -3.13238 0.00866 0.00263 -3.13841 3.14136 0.00032 3.11547 -0.02994 -0.00156 3.13621 -3.11523 0.02419 0.00153 3.14095 0.00051 -3.14030 -3.13722 0.00516 -0.00045 -3.14156 -3.13987 0.00221 0.00061 3.14130 3.14141 -0.00108 -0.00063 -3.14133 3.14047 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.013005 0.002695 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.481047e-08 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 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 11 4 5 8 6 7 11 6 24 25 7 26 27 28 29 30 31 9 32 33 10 13 12 14 15 17 34 35 16 36 18 37 38 39 40 18 41 19 20 42 21 43 22 44 23 45 23 46 47 1.2721 1.4868 1.4825 1.4904 1.4779 1.4743 1.3937 1.5394 1.1063 1.1192 1.5436 1.1211 1.1045 1.102 1.1086 1.1101 1.1006 1.5255 1.1189 1.1076 1.4272 1.4186 1.5325 1.4186 1.5304 1.5269 1.1086 1.104 1.4117 1.0976 1.4111 1.0965 1.1055 1.1053 1.0997 1.4131 1.0956 1.4199 1.4169 1.0959 1.4108 1.0965 1.4151 1.0976 1.4157 1.0963 1.4129 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 7 2 2 2 6 6 24 2 2 2 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 2 2 2 9 9 32 8 8 10 9 9 12 1 1 3 10 10 10 17 17 34 9 9 16 10 10 18 11 11 11 38 38 39 13 13 18 12 12 19 14 14 16 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 8 8 7 11 11 6 24 25 24 25 25 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 9 32 33 32 33 33 10 13 13 12 14 14 3 15 15 17 34 35 34 35 35 16 36 36 18 37 37 38 39 40 39 40 40 18 41 41 19 20 20 16 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 110.8679 112.1947 112.8822 113.6922 120.007 126.3004 110.3347 108.597 111.6067 109.2347 109.1238 107.8832 110.3017 111.2854 108.8837 108.9824 109.5117 107.8275 110.2923 107.5648 109.1944 111.4171 109.1289 109.2035 110.4347 109.2448 110.4117 108.6407 109.7096 108.3497 113.2084 111.1807 106.7269 108.6796 110.3156 106.5148 122.1009 118.7225 119.1739 122.0818 118.751 119.1334 121.4082 121.1476 117.4442 114.5189 108.7737 108.7248 108.7179 108.3614 107.5273 121.567 118.7702 119.6628 121.6029 118.6845 119.7117 111.9639 112.0251 107.2911 108.1198 108.5929 108.7548 119.2522 120.2509 120.4967 120.2392 121.3024 118.4435 119.6515 120.0649 120.2836 120.8846 118.9462 120.1689 120.8993 119.3607 119.7398 120.1994 119.9491 119.8515 120.12 119.8451 120.0348 119.453 120.2935 120.2535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 32 32 33 33 8 8 13 13 8 8 10 10 9 9 9 14 14 14 9 9 12 12 1 1 1 3 3 3 10 10 34 34 35 35 9 9 36 36 10 10 37 37 13 13 41 41 12 12 20 20 12 12 19 19 17 17 43 43 17 17 44 44 19 19 45 45 20 20 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 24 25 6 24 25 7 26 27 7 26 27 9 32 33 9 32 33 4 28 29 4 28 29 5 30 31 5 30 31 1 15 1 15 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 10 13 10 13 10 13 12 14 12 14 16 36 16 36 17 34 35 17 34 35 18 37 18 37 38 39 40 38 39 40 19 20 19 20 19 20 18 41 18 41 16 42 16 42 14 42 14 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 -58.6975 -178.3929 62.8073 174.076 54.3806 -64.4191 58.4624 -62.6247 178.656 -174.6892 64.2236 -54.4957 -169.565 67.7605 -48.0106 64.2942 -58.3802 -174.1513 -54.2693 -175.9644 65.6426 125.9508 4.2556 -114.1373 54.1345 -65.2957 175.6456 -126.1019 114.4678 -4.5909 -1.0428 178.9048 179.2073 -0.8452 55.3855 174.769 -64.5659 174.6947 -65.9218 54.7433 -67.5811 51.8024 172.4675 -55.1985 64.5965 -177.1244 67.2522 -172.9529 -54.6737 -175.0134 -55.2184 63.0607 66.3115 -114.2893 -169.6366 9.7626 -53.2044 126.1948 1.8975 179.7624 -177.4991 0.3658 -179.4566 0.4889 -0.0395 179.906 -135.0493 103.1086 -13.7043 47.0937 -74.7483 168.4388 -0.4433 179.2134 177.4856 -2.8577 -117.4901 120.8489 1.5624 62.5622 -59.0988 -178.3853 58.7812 -122.6446 -179.3463 -0.7721 -62.7632 115.811 -0.2227 179.9399 179.8323 -0.0051 0.184 -179.8484 -179.4692 0.4984 0.1511 -179.8164 179.9881 0.0206 178.5303 -1.6796 -0.0842 179.706 -178.5178 1.3561 0.0813 179.9552 0.0291 -179.9241 -179.7585 0.2883 -0.0234 -179.9987 -179.8968 0.1279 0.0305 179.9845 179.9838 -0.0622 -0.0333 -179.9874 179.942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:15,23,21,22,18,16,19,20,14,13,4,5,6,7,12,8,11,17,10,9,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s10;s9;s10;s11;s13;s12;s14s16;s17;s17;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.593939 0.000000 2.277356 2.897106 0.000000 3.612873 1.501540 2.508241 0.000000 4.304482 1.499548 2.498283 2.461629 0.000000 2.733821 2.482156 1.490602 1.543532 2.909653 0.000000 3.624493 2.466526 1.484345 2.903834 1.544021 2.464499 0.000000 5.762701 1.501861 4.321039 2.466464 2.483734 3.822798 3.823553 0.000000 6.912969 2.483089 5.209875 3.811872 2.944102 4.962342 4.314743 1.511826 0.000000 7.693086 3.150399 5.751722 4.523679 3.684668 5.452060 4.752346 2.563001 1.408479 0.000000 1.221479 3.989684 1.412626 3.379511 3.403101 2.485407 2.544645 5.256062 6.216260 6.936115 0.000000 7.607227 3.221686 5.617893 4.347250 4.098326 5.066322 4.822073 3.036262 2.557667 1.507337 6.938113 0.000000 7.500000 3.504200 5.952970 4.767192 3.501168 5.936327 4.967587 2.499172 1.405516 2.430502 6.760560 3.833452 0.000000 8.877608 4.441218 6.870623 5.872207 4.686721 6.734883 5.703721 3.836475 2.426638 1.406739 8.027948 2.502833 2.783689 0.000000 2.391434 4.885263 2.497661 4.610073 3.878308 3.855335 2.972466 6.073666 6.794307 7.530434 1.502756 7.729503 7.103387 8.444999 0.000000 8.708494 4.698661 7.038225 6.058756 4.547935 7.128298 5.885305 3.796773 2.436067 2.815061 7.875886 4.321262 1.394690 2.417108 8.068236 0.000000 7.835124 3.899366 5.666793 5.017389 4.449761 5.323450 4.753499 4.174552 3.645718 2.500959 7.050154 1.507129 4.793799 3.013464 7.721371 5.077917 0.000000 9.334780 5.079348 7.444257 6.526441 5.053678 7.474473 6.209240 4.319933 2.809406 2.437726 8.450547 3.798083 2.415406 1.394169 8.691369 1.398817 4.334089 0.000000 6.910553 3.593268 4.672672 4.617540 3.837568 4.566029 3.733557 4.339394 4.046174 3.249836 6.049146 2.520177 5.140957 3.867475 6.634942 5.549984 1.403730 5.001464 0.000000 9.178154 5.295341 6.991108 6.394016 5.807466 6.654505 6.053780 5.455348 4.756646 3.432154 8.380723 2.527205 5.780780 3.461980 9.003961 5.796198 1.403149 4.776143 2.425861 0.000000 7.546072 4.834517 5.320023 5.753096 4.848920 5.410116 4.395062 5.695698 5.353382 4.504535 6.632630 3.804486 6.337192 4.861370 7.061723 6.593331 2.425942 5.927845 1.396093 2.796899 0.000000 9.661226 6.202741 7.435012 7.254083 6.517065 7.256026 6.478502 6.584794 5.908643 4.638755 8.806531 3.810357 6.866429 4.547532 9.317997 6.802622 2.426352 5.740732 2.796281 1.397997 2.419422 0.000000 8.930974 6.015837 6.711745 6.984879 6.116636 6.723143 5.775044 6.689656 6.162074 5.080016 8.030888 4.312031 7.110762 5.150587 8.442964 7.158860 2.804939 6.256665 2.423887 2.424512 1.399312 1.397873 0.000000 4.381113 2.130645 3.455270 1.111042 3.416815 2.176501 3.889540 2.668374 4.062973 4.635727 4.333906 4.226868 5.155189 6.038237 5.650797 6.440604 5.042258 6.813869 4.865803 6.341819 6.052457 7.290126 7.170308 0.000000 3.316046 2.192588 2.840614 1.111384 2.781027 2.187131 3.369663 2.779364 4.193316 5.157984 3.262941 5.214651 4.888482 6.461776 4.428004 6.247169 5.990524 6.926721 5.609820 7.377179 6.744296 8.270084 7.999527 1.786630 0.000000 4.091549 2.189762 2.816299 2.773177 1.109470 3.350085 2.196004 2.802002 3.371772 4.392786 3.273253 4.998429 3.574098 5.333296 3.584312 4.688329 5.491195 5.461999 4.939120 6.840642 5.931854 7.585558 7.196659 3.787469 2.632139 0.000000 5.355860 2.129513 3.452532 3.418896 1.113872 3.909152 2.182513 2.688408 2.521638 3.099133 4.372298 3.776955 2.907608 3.855319 4.613653 3.711536 4.028860 4.120275 3.522113 5.288765 4.499936 5.981954 5.653725 4.242824 3.791579 1.787293 0.000000 2.303185 3.454481 2.138358 2.192642 3.905095 1.115787 3.424307 4.648808 5.915745 6.465171 2.575279 6.028211 6.860819 7.782337 4.071317 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5.181859 4.324532 3.784263 2.573355 7.277281 1.526895 4.940246 3.046759 8.033490 5.208118 0.000000 9.846671 5.159769 7.576354 6.584796 5.255678 7.535461 6.398163 4.369586 2.844949 2.470109 8.851359 3.858065 2.437086 1.411067 9.200005 1.413095 4.412046 0.000000 7.452836 4.082266 5.308666 5.104624 4.369348 5.135562 4.400857 4.623930 4.123434 3.155731 6.575725 2.555659 5.143335 3.548456 7.136489 5.401029 1.419939 4.705851 0.000000 9.162791 5.473290 7.169474 6.307918 6.238604 6.571557 6.509002 5.576634 5.012208 3.692623 8.483539 2.566550 6.128988 3.874979 9.280369 6.242644 1.416920 5.250369 2.437300 0.000000 8.110299 5.357175 6.104261 6.274604 5.491190 6.048545 5.225177 6.013920 5.499661 4.489700 7.238304 3.858161 6.432383 4.639354 7.668707 6.543766 2.462363 5.724477 1.410816 2.819213 0.000000 9.710252 6.485492 7.782400 7.292371 7.075624 7.312274 7.098041 6.779064 6.198996 4.886350 9.012251 3.869047 7.249815 4.897222 9.701191 7.258578 2.463668 6.183704 2.820150 1.415133 2.442913 0.000000 9.232907 6.441604 7.317242 7.282467 6.762925 7.086670 6.549237 6.968759 6.407712 5.215002 8.454352 4.378422 7.385186 5.224187 8.971779 7.394870 2.851810 6.395434 2.450301 2.450671 1.415711 1.412949 0.000000 4.680045 2.117457 3.425647 1.106256 3.395290 2.171584 3.890886 2.662913 4.033182 4.540158 4.497309 4.048477 5.189746 5.957146 5.829736 6.469754 5.002226 6.792099 5.267540 6.041776 6.455831 7.106313 7.290803 0.000000 3.871597 2.165392 2.787762 1.119216 2.752246 2.179786 3.336805 2.794371 4.252471 5.181450 3.604148 5.159755 5.027747 6.518048 4.769248 6.404114 6.122104 7.046503 6.105960 7.345977 7.296295 8.367008 8.349706 1.799127 0.000000 4.601256 2.159030 2.787596 2.745698 1.121143 3.335105 2.182983 2.797356 3.516979 4.576459 3.659650 5.135955 3.781746 5.576115 4.045295 4.961726 5.880463 5.749517 5.472183 7.284059 6.597769 8.169509 7.876700 3.752869 2.577361 0.000000 5.658143 2.116032 3.427738 3.397113 1.104516 3.894327 2.177488 2.676705 2.640720 3.320155 4.570241 4.007919 3.004479 4.114233 4.851551 3.885429 4.511765 4.364996 3.976238 5.925716 5.086465 6.727085 6.378552 4.217447 3.758687 1.798651 0.000000 2.288631 3.448125 2.093272 2.196222 3.879540 1.102045 3.395604 4.655573 5.937291 6.435124 2.513726 5.917587 6.951747 7.772971 4.038530 8.209282 6.392244 8.569601 6.145209 7.440385 6.997377 8.163153 7.968291 2.566749 2.481600 4.113894 4.921530 0.000000 3.500376 2.764068 2.119104 2.171963 3.332711 1.108610 2.771472 4.106439 5.072010 5.225999 3.167733 4.521441 6.244236 6.488180 4.457318 7.336887 4.735968 7.439508 4.423634 5.754306 5.224287 6.394890 6.166708 2.462741 3.092157 4.035957 4.136042 1.802010 0.000000 4.301607 2.757946 2.117713 3.327416 2.170344 2.769285 1.110115 4.107808 4.465147 4.618415 3.230900 4.492773 5.280189 5.528274 3.661846 6.102330 4.413942 6.208693 3.483253 5.672836 4.178634 6.129791 5.499800 4.127071 4.034627 3.092812 2.466095 3.759440 2.607366 0.000000 3.951195 3.432915 2.125226 3.884130 2.177114 3.419303 1.100597 4.643435 5.070350 5.612165 2.686146 5.860154 5.494184 6.440300 2.487806 6.351394 5.987428 6.781873 5.058083 7.316360 5.737684 7.807407 7.119743 4.924212 4.128393 2.474472 2.528859 4.207254 3.776996 1.792469 0.000000 6.295933 2.162978 4.581094 2.816079 2.750705 4.244925 4.203571 1.118937 2.161606 3.476787 5.669310 4.136101 2.579591 4.605321 6.446577 3.988187 5.422429 4.819225 5.661242 6.677381 7.036628 7.882698 8.042610 3.125985 2.678391 2.601674 3.024441 4.944917 4.765239 4.721633 4.866303 0.000000 6.549461 2.097234 4.809190 2.586032 3.400650 4.002711 4.580530 1.107611 2.174216 2.856032 6.055000 2.914435 3.296961 4.197785 7.090926 4.518020 4.323708 4.877742 4.901829 5.404530 6.289876 6.693714 7.075315 2.293882 2.986854 3.747941 3.701479 4.697295 4.177562 4.757235 5.500492 1.784214 0.000000 8.513837 4.078595 6.530008 4.893134 5.190145 5.725437 5.988869 3.608579 3.185553 2.161260 7.910611 1.108574 4.397599 2.934074 8.868078 4.828670 2.155629 4.228499 3.454177 2.623787 4.617563 4.036652 4.854972 4.457320 5.743018 6.011533 5.011489 6.555379 5.250952 5.545663 6.912604 4.618781 3.170547 0.000000 6.740353 2.473305 4.752561 3.246295 3.649390 3.965636 4.309523 2.533840 2.663525 2.157204 6.129164 1.103954 4.073687 3.436677 7.122327 4.879354 2.147580 4.622113 2.851833 3.237975 4.170685 4.447771 4.826161 2.981954 4.200469 4.535388 3.707310 4.850118 3.528538 3.924402 5.299959 3.643736 2.299100 1.784595 0.000000 7.945664 3.724119 6.016328 4.842772 3.637843 6.066459 5.148066 2.706156 2.171567 3.443690 7.077602 4.757799 1.097560 3.898578 7.456252 2.175129 5.880312 3.432123 6.010744 7.116540 7.307111 8.246131 8.334063 5.272597 4.770596 3.459076 3.191177 6.912708 6.479155 5.572837 5.476533 2.281352 3.531210 5.272080 4.765396 0.000000 9.838915 5.246614 7.564894 6.561639 5.663809 7.297967 6.498709 4.749592 3.438340 2.169808 8.923071 2.717830 3.897530 1.096537 9.449353 3.434527 2.756946 2.174233 3.372807 3.230224 4.236056 4.125885 4.563448 6.562878 7.310562 6.471152 4.922557 8.326865 6.892002 5.982023 7.075253 5.582940 4.953206 2.947300 3.766470 4.995067 0.000000 3.168107 4.989870 2.846206 4.885678 3.852349 4.250482 2.981769 6.133546 6.859035 7.640441 2.197717 7.894232 7.134732 8.547937 1.105487 8.111133 8.157170 8.770471 7.288985 9.477176 7.927500 9.982488 9.284896 5.956983 4.674751 3.509038 4.457301 4.532012 4.950461 3.854098 2.290708 6.026938 6.926087 8.881553 7.187894 6.814593 9.267213 0.000000 3.186596 5.337479 2.823436 5.266557 4.326394 4.224434 2.946360 6.692485 7.309370 7.786914 2.198312 7.793862 7.796930 8.652146 1.105269 8.671010 7.734539 9.067908 6.694623 8.932452 7.054333 9.210487 8.357472 6.246728 5.406290 4.439236 4.841604 4.544620 4.562155 3.343188 2.321858 6.872146 7.407324 8.820279 7.115607 7.712894 9.191478 1.789897 0.000000 2.515757 6.086289 3.387692 5.645313 5.203962 4.619733 4.054241 7.374268 8.244218 8.915101 2.133538 8.917617 8.697629 9.908139 1.099671 9.721673 9.058785 10.286481 8.165561 10.276200 8.644124 10.665940 9.917628 6.594189 5.486306 5.003119 5.930655 4.552264 5.225324 4.708997 3.581105 7.352600 8.008652 9.871969 8.108412 8.427417 10.540333 1.790696 1.792335 0.000000 10.031861 5.646774 7.911592 6.989742 5.433360 8.069093 6.754033 4.713376 3.459552 3.949225 9.022855 5.480347 2.179860 3.438667 9.197695 1.095638 6.272409 2.183733 6.394992 7.284322 7.475838 8.254067 8.343870 7.367152 7.120079 5.504280 4.578085 9.033992 8.263648 6.902625 6.929601 4.651860 5.421950 5.899501 5.955939 2.506868 4.345239 8.537403 9.221794 10.223514 0.000000 10.843354 6.224281 8.553652 7.661770 6.245276 8.565357 7.315958 5.465473 3.940811 3.458321 9.811750 4.722176 3.434518 2.177504 10.078084 2.181672 5.068428 1.095898 5.326213 5.720462 6.161327 6.508346 6.710923 7.869480 8.132472 6.735487 5.294049 9.614137 8.427320 7.070914 7.623675 5.891819 5.953626 5.011772 5.579268 4.343264 2.503592 9.631495 9.880436 11.167312 2.521759 0.000000 6.694511 3.328485 4.461856 4.450834 3.367417 4.489287 3.408299 4.012221 3.596558 2.968495 5.727235 2.743480 4.533781 3.523908 6.202418 4.926481 2.173890 4.486886 1.096543 3.428889 2.178926 3.916682 3.444713 4.816258 5.371606 4.463824 2.940526 5.555092 3.949016 2.559667 4.017602 4.961717 4.496771 3.808526 2.808421 5.290357 3.665681 6.273924 5.796015 7.260081 5.877151 5.212134 0.000000 9.765562 5.897560 7.825388 6.654854 6.831729 7.076839 7.250092 5.785025 5.240919 3.927586 9.161068 2.770453 6.358485 4.100128 10.054689 6.466905 2.176553 5.466229 3.433184 1.097582 3.916789 2.179054 3.442825 6.230485 7.654350 7.817571 6.561367 7.885181 6.300430 6.498870 8.117120 6.857059 5.432824 2.362343 3.480579 7.343873 3.439771 10.230457 9.788193 11.043559 7.504508 5.918017 4.336148 0.000000 7.933660 5.697243 6.000749 6.591714 5.566831 6.185922 5.068962 6.510253 6.040777 5.192087 7.001387 4.731091 6.863231 5.322071 7.240467 6.969245 3.452898 6.249578 2.176387 3.915533 1.096325 3.436988 2.179741 6.923543 7.562176 6.637923 5.150539 7.121735 5.411762 3.999543 5.399522 7.460956 6.916314 5.586494 4.934291 7.661585 5.014358 7.522591 6.506438 8.182052 7.825282 6.653409 2.509207 5.013111 0.000000 10.660386 7.496309 8.800183 8.244958 8.147230 8.263078 8.168844 7.729914 7.141524 5.791273 10.014086 4.744110 8.182206 5.715324 10.733600 8.128383 3.452613 6.981639 3.916224 2.178958 3.438447 1.096090 2.179034 7.974541 9.326206 9.236388 7.808579 9.062873 7.312136 7.194632 8.888512 8.835593 7.557589 4.715544 5.344967 9.199055 4.845367 11.047048 10.232797 11.678254 9.107947 7.214406 5.012749 2.505081 4.345729 0.000000 9.875499 7.426974 8.057367 8.227669 7.658462 7.904046 7.306250 8.022709 7.460474 6.279153 9.105835 5.474224 8.393208 6.207910 9.536688 8.342632 3.947642 7.311901 3.444123 3.445045 2.184082 2.181165 1.095833 8.263899 9.296795 8.770407 7.267938 8.747334 6.953255 6.221687 7.792201 9.086580 8.150973 5.930318 5.898776 9.337248 5.498411 9.904139 8.833101 10.437730 9.250925 7.536347 4.351462 4.348994 2.514185 2.513682 0.000000 0.3232624 0.1599476 0.1241909 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= 269 269 269 270 270 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15136 LenP2D= 47343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.49D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.554681774772 -959.594252912199 -0.039571137426 -959.803610985724 -0.209358073526 -959.197410030798 0.606200954927 -959.898421722515 -0.701011691717 -959.947424178106 -0.049002455592 -959.949579377649 -0.002155199542 -959.949699640873 -0.000120263225 -959.949716330505 -0.000016689632 -959.949889576567 -0.000173246062 -959.949897272290 -0.000007695723 -959.949892577022 0.000004695268 -959.949898089400 -0.000005512378 -959.949898288312 -0.000000198911 -959.949898290809 -0.000000002497 -959.949898290975 -0.000000000166 -959.949898290997 -0.000000000022 -959.949898291 17 9.557021952848e+02 -6.035199534776e+03 2.218021484069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.41380653e-01 -6.01843586e-01 -6.22585721e-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 8 7 7 6 6 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 -0.051851875 -0.000262551 0.048230302 -0.012335956 -0.012447796 0.002826163 0.003707555 -0.012958519 -0.001504209 0.008491879 0.008367621 -0.000636492 0.013545153 0.008515357 -0.000636018 -0.005428337 0.010021693 0.004980308 0.002431720 0.009093670 -0.003180065 0.004970005 0.010028870 0.007060581 -0.009019544 -0.006150405 0.004179441 0.001163553 0.000015785 0.002992576 0.045823821 0.008949185 -0.027723432 -0.007623557 0.003485247 0.020145809 -0.003185838 -0.003344762 -0.000062297 0.004075692 0.004025792 0.000012636 -0.008233711 -0.001507042 -0.013499633 0.000139937 -0.009190875 -0.006671635 0.001184325 -0.003739898 0.009512606 0.008020349 -0.003357895 -0.006096772 -0.007964923 -0.002405673 -0.000476739 0.002303010 -0.000785816 0.000537955 -0.006788752 0.004169827 -0.004976115 0.010473300 0.003612015 -0.001381703 0.002235475 0.007926162 -0.005699222 -0.000060537 0.000146149 -0.002708583 -0.001699653 -0.002997060 -0.002991398 -0.004988902 -0.002938910 0.001810776 -0.004243695 0.001828015 0.003340561 0.004697051 -0.002703804 -0.008010351 -0.000694320 -0.004819822 -0.000414876 -0.008265108 -0.007424660 -0.001607404 -0.001392207 -0.000215901 0.004009555 -0.001933635 -0.000467587 -0.002942198 -0.003577763 0.001332157 -0.003222037 0.002024615 0.001544363 -0.003543362 0.004251154 -0.003065530 -0.006193415 -0.004781929 -0.002180927 0.001068805 0.002650912 0.002285939 -0.000081157 0.003481926 -0.004576549 -0.002581418 0.003982949 0.002653581 -0.002338138 0.001226426 -0.000068271 0.003912238 -0.000355764 -0.004586840 -0.003102173 0.003918126 -0.001550196 -0.002947827 0.003590419 -0.000997856 0.002943565 0.003877746 -0.003128726 0.004193068 -0.004125068 0.003015446 -0.002786394 0.004909783 0.002046380 -0.000511518 0.001374195 0.004810615 -0.003230364 0.051851875 0.009141668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.965612233883 -959.965643017876 -0.000030783993 -959.965642868799 0.000000149077 -959.965643119203 -0.000000250404 -959.965643165355 -0.000000046152 -959.965643172475 -0.000000007120 -959.965643172794 -0.000000000319 -959.965643172812 -0.000000000018 -959.965643172840 -0.000000000028 -959.965643173 9 9.549842775249e+02 -5.949372756466e+03 2.175481868340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 V V V V V V V V V V V V V V V V -18.720532 -14.026899 -14.003160 -9.992991 -9.942175 -9.932260 -9.930337 -9.928620 -9.926825 -9.916556 -9.915584 -9.913761 -9.907034 -9.906777 -9.906544 -9.904987 -9.904660 -9.903776 -9.902606 -9.901840 -9.900461 -9.899639 -9.898677 -0.935541 -0.870389 -0.834282 -0.784284 -0.772338 -0.714144 -0.708570 -0.702105 -0.677111 -0.672102 -0.669679 -0.645987 -0.615535 -0.601722 -0.589185 -0.547484 -0.543742 -0.542089 -0.525852 -0.512364 -0.488508 -0.460307 -0.453156 -0.440714 -0.434603 -0.431241 -0.425348 -0.418224 -0.410992 -0.407455 -0.402124 -0.396970 -0.389725 -0.376236 -0.372825 -0.370878 -0.366605 -0.362496 -0.357856 -0.348030 -0.345800 -0.340801 -0.335166 -0.325061 -0.320440 -0.319293 -0.311223 -0.309598 -0.305566 -0.300348 -0.296436 -0.290796 -0.289065 -0.228151 -0.223666 -0.222899 -0.210054 -0.200746 -0.192050 -0.178647 -0.044418 -0.040370 -0.036420 -0.031029 -0.014988 0.060315 0.069460 0.077541 0.086769 0.088424 0.090769 0.092802 0.100910 0.104745 0.110808 0.116357 0.121181 0.124009 0.128958 0.131926 0.133436 0.135399 0.136217 0.138336 0.141415 0.146014 0.153362 0.157668 0.160848 0.166680 0.170725 0.172076 0.177437 0.183298 0.189071 0.192054 0.194717 0.202189 0.208135 0.214528 0.218939 0.222674 0.223152 0.234057 0.235444 0.241053 0.251712 0.254474 0.259899 0.264385 0.276270 0.279642 0.283871 0.286666 0.289454 0.296852 0.302113 0.311783 0.314969 0.320159 0.322128 0.326184 0.337413 0.339182 0.345435 0.347756 0.356366 0.360596 0.366024 0.367495 0.369217 0.372542 0.374615 0.382797 0.390111 0.394918 0.399504 0.406577 0.408207 0.414751 0.416352 0.419255 0.429249 0.432758 0.436041 0.444850 0.452996 0.458950 0.462348 0.465156 0.477083 0.481132 0.492476 0.504271 0.510953 0.513156 0.519881 0.533205 0.535597 0.544747 0.561392 0.572421 0.592967 0.607244 0.619422 0.627853 0.630382 0.639705 0.645082 0.667623 0.671494 0.681034 0.696876 0.717609 0.721334 0.740036 0.743471 0.771866 0.776488 0.807436 0.811932 0.840392 0.843414 0.859420 0.870030 0.876209 0.891623 0.907933 0.910886 0.915714 0.923297 0.935013 0.942748 0.955792 0.969165 0.992776 0.998030 1.004776 1.017548 1.025672 1.030613 1.039558 1.061823 1.064551 1.076363 1.080210 1.089973 1.108006 1.118975 1.134422 1.160944 1.166201 1.176703 1.191431 1.200502 1.208243 1.218251 1.231290 1.253204 1.275645 1.290238 1.309807 1.320613 1.363453 1.382598 1.418580 1.459135 1.498803 1.503098 1.512810 1.576079 1.659030 22.307354 22.374336 22.402986 22.504407 22.542049 22.553906 22.558646 22.571560 22.585241 22.606121 22.617125 22.645587 22.650716 22.671262 22.680269 22.683943 22.699295 22.728403 22.785764 22.797009 31.485777 31.530855 41.559332 29.118004 22.046596 22.049139 15.959355 15.957273 15.956927 15.957366 15.957677 15.957087 15.954950 15.954358 15.955592 15.954946 15.954960 15.956094 15.955971 15.955707 15.956318 15.954939 15.954052 15.954169 15.955090 15.955217 2.386320 1.836802 1.978298 1.481658 1.494503 1.496800 1.452016 1.558878 1.577252 1.607953 1.637494 1.560560 1.571982 1.550350 1.537112 1.415324 1.520103 1.444529 1.449020 1.428429 1.265779 1.019403 1.118007 1.258080 1.243327 1.271891 1.124776 1.210457 1.292455 1.345495 1.409306 1.161392 1.341779 1.124243 1.187328 1.192796 1.228642 1.229075 1.271969 1.240651 1.223015 1.388114 1.672911 1.288982 1.170799 1.232451 1.276514 1.450424 1.366538 1.534983 1.353730 1.507427 1.452119 1.133929 1.148451 1.198157 1.224974 1.980784 2.357437 1.676376 1.411640 1.370325 1.394824 1.444308 2.089972 1.148416 1.427415 1.223692 1.288152 1.398324 1.353358 1.381305 1.389917 1.251646 1.189194 1.241626 1.231785 1.344372 1.193859 1.264921 1.082756 1.264162 1.229439 1.199925 1.299178 1.401252 1.268974 1.205584 1.202334 1.308890 1.281824 1.310384 1.252798 1.353164 1.142742 1.455288 1.383049 1.511151 1.445943 1.540556 1.210090 1.268922 1.358679 1.117044 1.092940 1.215440 1.331431 1.776387 1.315892 1.286790 1.402993 1.420158 1.342303 1.524277 1.468313 1.578737 1.445051 1.717330 1.806219 1.880645 1.499619 1.930522 1.787184 1.815451 1.877176 1.488979 1.750243 1.664913 1.865924 1.830929 1.958908 1.766258 1.729762 2.061047 1.744468 1.916666 1.967965 1.732388 1.926895 1.962735 1.690004 1.954522 2.172579 1.979814 2.196198 2.171157 1.907218 1.924029 1.937910 2.312640 2.170714 2.081996 2.270661 2.755322 2.271017 2.246498 2.060663 1.920185 1.932136 2.150227 2.233458 2.066219 1.950272 2.183003 2.512017 2.404108 3.334916 2.174898 2.165782 2.262536 2.321909 2.020775 2.590271 2.310706 2.748969 2.300345 2.266336 2.517492 2.507567 2.260395 2.303291 2.598799 2.677052 2.718864 2.662914 2.662475 2.805221 2.907011 2.821150 2.883139 2.909872 2.822258 2.835322 2.850854 2.842962 2.903119 2.913256 2.966490 2.915477 2.918276 2.868326 2.946585 2.752126 2.680188 2.786122 2.872348 2.724020 2.732163 2.641226 2.644670 2.679748 2.728605 2.824368 2.778163 2.752551 2.727266 2.634608 2.716474 3.077735 2.802710 2.784482 2.783899 2.810390 3.069526 2.782437 3.017350 3.362581 3.013937 2.970300 2.989047 3.826645 5.118766 57.409012 57.406462 57.406428 57.405305 57.412245 57.408445 57.408106 57.411610 57.403808 57.379292 57.386321 57.398729 57.396155 57.391180 57.399529 57.392461 57.399474 57.391975 57.382320 57.385494 80.073790 80.073078 105.846220 9.549842775249D+02 PT13391.100S 2017-11-22T01:14:47.000+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 42 43 44 45 46 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6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13252 0.85922 0.97093 0.86388 1.18806 1.03432 1.15485 0.37821 0.38295 0.32946 1.15943 0.83085 0.83118 0.76028 1.02768 1.07338 0.90143 0.20759 0.25948 0.03685 1.15921 0.83113 0.82287 0.66895 0.96702 1.15416 0.95769 0.05377 0.40246 0.08669 1.17433 0.81418 0.73241 0.62449 0.87055 0.89411 0.86856 0.13829 0.10842 0.12297 1.17432 0.81417 0.73119 0.62683 0.91519 0.89093 0.83038 0.15772 0.10443 0.08756 1.17427 0.81419 0.73021 0.64668 0.94321 0.90309 0.80310 0.15734 0.12636 0.09192 1.17429 0.81416 0.73015 0.66264 0.87821 0.89655 0.87030 0.11381 0.14192 0.12356 1.17431 0.81407 0.72689 0.70425 0.87449 0.85275 0.91496 0.13412 0.18679 0.18144 1.17438 0.81385 0.75077 0.43140 0.87321 0.88933 0.82182 -0.07328 -0.09088 0.10341 1.17442 0.81382 0.75319 0.45328 0.88595 0.86574 0.81873 -0.11286 -0.02285 0.06127 1.17458 0.81425 0.79368 0.23164 0.83009 0.74441 0.89475 0.06067 0.16302 0.06307 1.17419 0.81407 0.71562 0.75956 0.95375 0.85748 0.89248 0.25740 0.09413 0.18765 1.17440 0.81401 0.75285 0.54529 0.90118 0.88685 0.82231 0.19064 0.14444 0.18933 1.17438 0.81398 0.75166 0.55951 0.89986 0.89407 0.82243 0.19931 0.09818 0.15370 1.17420 0.81430 0.72596 0.71467 0.93661 0.92311 0.87525 0.26439 0.20455 0.16068 1.17441 0.81414 0.75337 0.53459 0.88306 0.89705 0.82692 0.02231 0.15998 0.19038 1.17442 0.81396 0.75677 0.39422 0.86284 0.85122 0.85781 -0.09850 -0.01232 -0.11331 1.17441 0.81413 0.75445 0.53962 0.89746 0.88122 0.82680 0.11871 0.03882 0.19899 1.17438 0.81397 0.75176 0.55331 0.87708 0.87273 0.86455 0.22893 0.11045 0.11745 1.17440 0.81405 0.75065 0.56366 0.86805 0.86821 0.87556 0.17528 0.14609 0.23361 1.17441 0.81413 0.75463 0.52660 0.86598 0.86405 0.87461 0.09771 0.07467 0.18444 1.17442 0.81415 0.75537 0.52072 0.87669 0.86503 0.86069 0.17526 0.11658 0.06410 1.17442 0.81417 0.75419 0.53849 0.86188 0.87614 0.86533 0.07774 0.17575 0.11300 0.51487 0.27129 0.50995 0.29133 0.50940 0.30264 0.51348 0.25078 0.50464 0.23513 0.51164 0.26386 0.51157 0.26393 0.51618 0.25448 0.51271 0.28058 0.51454 0.25897 0.51107 0.26606 0.50845 0.23139 0.51687 0.24704 0.51508 0.23986 0.50684 0.26244 0.50681 0.25832 0.50567 0.22656 0.51606 0.25650 0.51605 0.25670 0.51645 0.25075 0.51656 0.25153 0.51653 0.26139 0.51632 0.25954 0.51604 0.25688 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 O N N C C 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 -0.294392 -0.088155 -0.103948 -0.348314 -0.332722 -0.390378 -0.405597 -0.564066 0.306001 0.309317 0.229848 -0.706336 -0.421304 -0.367062 -0.793734 -0.256197 0.512887 -0.244599 -0.364606 -0.469559 -0.231237 -0.223015 -0.251113 0.213846 0.198717 0.187963 0.235734 0.260228 0.224491 0.224496 0.229337 0.206713 0.226490 0.222875 0.260166 0.236086 0.245061 0.230727 0.234875 0.267763 0.227440 0.227252 0.232802 0.231908 0.222085 0.224140 0.227087 0.00000 1.04272867e+00 -8.34291664e-01 -7.08721019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6504 -2.1206 -1.8014 3.8427 -158.6278 -135.5098 -129.6364 14.6787 13.2928 -3.4583 -17.3698 5.7482 11.6216 14.6787 13.2928 -3.4583 230.9745 -24.3644 13.2799 35.1555 -53.9423 -69.3993 0.3932 1.0368 -33.4871 28.2819 -8526.6901 -3416.5296 -1079.0501 623.1423 627.4701 272.3423 53.7871 151.2203 24.4891 -1863.9425 -1397.7267 -733.8151 -46.5348 -4.6962 37.2213 0 -959.9656432 5.002E-9 6.591E-6 -12.9140269,4.2736273,8.6403996,10.9132545,9.88285,-2.5711958 C01 [X(C20H24N2O1)] 1.0427287 -0.8342917 -0.708721 @ -0.000012662 -0.000007044 0.000018505 -0.000005266 -0.000000083 0.000003116 -0.000008512 0.000008827 0.000002403 0.000006681 -0.000009168 0.000000194 0.000003369 -0.000007626 0.000006840 -0.000000974 0.000002847 -0.000000313 -0.000002913 -0.000005184 0.000006344 0.000001560 0.000003294 0.000003117 0.000002975 -0.000007694 0.000008089 0.000016037 0.000005388 -0.000006884 0.000019185 -0.000011717 -0.000000101 0.000007686 0.000016555 -0.000005853 -0.000000443 0.000004768 0.000009050 -0.000002631 0.000012913 0.000000005 -0.000006783 -0.000008864 0.000001230 0.000011849 0.000000596 0.000000191 -0.000002605 -0.000001147 0.000000741 -0.000001387 -0.000004994 -0.000002722 -0.000004821 -0.000000136 -0.000005344 0.000000817 0.000009960 -0.000008528 -0.000004708 0.000004030 -0.000010883 -0.000002171 0.000006490 -0.000008523 -0.000009028 0.000005056 -0.000012821 0.000004792 0.000002972 0.000003267 0.000005034 0.000001006 0.000006919 0.000002860 -0.000001896 0.000006747 0.000000525 -0.000002849 0.000003222 0.000000734 -0.000003271 -0.000000261 -0.000000092 -0.000002796 -0.000001846 -0.000004165 -0.000008007 0.000000952 -0.000001065 -0.000006140 0.000005880 0.000007331 0.000002449 0.000006328 0.000005124 0.000004444 0.000001751 -0.000000814 0.000004672 -0.000001106 -0.000001133 0.000004758 -0.000003980 0.000006252 -0.000001263 0.000007022 0.000000652 0.000003299 -0.000005325 -0.000004546 -0.000012409 0.000007607 -0.000006615 -0.000012122 0.000003133 -0.000003660 -0.000011608 0.000007571 0.000004515 -0.000000241 0.000004228 0.000003056 0.000003353 -0.000001075 -0.000002507 -0.000001262 -0.000003595 0.000000721 0.000008590 -0.000009405 -0.000009201 -0.000001486 -0.000008184 -0.000004508 0.000009416 -0.000014036 -0.000008545 0.000003323 -0.000013669 284.2267999999998 AuxInfo=1/0/N:15,23,21,22,18,16,19,20,14,13,4,5,6,7,12,8,11,17,10,9,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s10;s9;s10;s11;s13;s12;s14s16;s17;s17;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000216752 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:15,23,21,22,18,16,19,20,14,13,4,5,6,7,12,8,11,17,10,9,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s10;s9;s10;s11;s13;s12;s14s16;s17;s17;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15960.inp" -scrdir="/scratch/" chk=000216752-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 000216752 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 16 14 14 12 12 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 15.9949146 14.0030740 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 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000480 0.000080 0.085608 0.025236 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.828255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.9409808663 278 648 278 83 83 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 47 47 47 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 0 284.2267999999998 AuxInfo=1/0/N:15,23,21,22,18,16,19,20,14,13,4,5,6,7,12,8,11,17,10,9,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s10;s9;s10;s11;s13;s12;s14s16;s17;s17;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.921094 0.000000 2.325600 2.875374 0.000000 3.973698 1.486848 2.476334 0.000000 4.655459 1.482477 2.478941 2.445159 0.000000 2.802531 2.484235 1.477917 1.539445 2.902880 0.000000 3.708322 2.483603 1.474273 2.900450 1.543575 2.471587 0.000000 6.219391 1.490420 4.300373 2.471092 2.477373 3.825199 3.832407 0.000000 7.388138 2.518028 5.256798 3.833695 3.047680 4.985880 4.407775 1.525497 0.000000 8.014412 3.201778 5.802766 4.505116 3.834241 5.437848 4.895185 2.584156 1.427168 0.000000 1.272118 4.194382 1.393663 3.595139 3.650214 2.487305 2.559014 5.551382 6.556554 7.173685 0.000000 7.723011 3.270384 5.630470 4.262023 4.234845 4.989168 4.970509 3.052104 2.590119 1.532511 7.021713 0.000000 8.145709 3.554640 6.050978 4.851631 3.625050 6.017827 5.073720 2.533656 1.418570 2.454163 7.238128 3.877385 0.000000 9.233589 4.505534 6.959298 5.876336 4.871082 6.741939 5.881555 3.867637 2.448849 1.418592 8.305406 2.545152 2.801030 0.000000 2.444296 5.107137 2.500123 4.830022 4.158502 3.874736 2.976740 6.408116 7.204191 7.847630 1.530442 7.890310 7.668743 8.817544 0.000000 9.353105 4.773935 7.175582 6.152600 4.723917 7.222978 6.042711 3.848471 2.470220 2.853612 8.368604 4.384806 1.411712 2.441490 8.668410 0.000000 8.034102 4.145712 5.931631 5.112622 4.835584 5.439634 5.181859 4.324532 3.784263 2.573355 7.277281 1.526895 4.940246 3.046760 8.033491 5.208118 0.000000 9.846670 5.159768 7.576353 6.584796 5.255677 7.535460 6.398162 4.369585 2.844949 2.470109 8.851359 3.858065 2.437086 1.411066 9.200004 1.413095 4.412045 0.000000 7.452835 4.082265 5.308666 5.104623 4.369348 5.135562 4.400856 4.623929 4.123434 3.155731 6.575724 2.555659 5.143335 3.548457 7.136489 5.401029 1.419940 4.705851 0.000000 9.162791 5.473290 7.169474 6.307918 6.238604 6.571557 6.509002 5.576633 5.012208 3.692623 8.483538 2.566550 6.128988 3.874979 9.280369 6.242644 1.416920 5.250368 2.437301 0.000000 8.110299 5.357175 6.104261 6.274604 5.491190 6.048546 5.225178 6.013920 5.499661 4.489700 7.238303 3.858161 6.432383 4.639354 7.668708 6.543765 2.462363 5.724477 1.410816 2.819213 0.000000 9.710253 6.485493 7.782401 7.292372 7.075624 7.312275 7.098042 6.779064 6.198998 4.886351 9.012251 3.869048 7.249816 4.897222 9.701192 7.258578 2.463668 6.183704 2.820150 1.415134 2.442913 0.000000 9.232907 6.441604 7.317243 7.282467 6.762924 7.086670 6.549237 6.968758 6.407712 5.215002 8.454351 4.378422 7.385186 5.224187 8.971779 7.394871 2.851810 6.395434 2.450302 2.450671 1.415711 1.412949 0.000000 4.680045 2.117458 3.425648 1.106256 3.395291 2.171584 3.890887 2.662914 4.033183 4.540159 4.497309 4.048478 5.189746 5.957147 5.829737 6.469754 5.002226 6.792099 5.267540 6.041777 6.455832 7.106314 7.290803 0.000000 3.871597 2.165391 2.787761 1.119217 2.752246 2.179785 3.336804 2.794371 4.252471 5.181450 3.604148 5.159754 5.027747 6.518048 4.769247 6.404113 6.122104 7.046502 6.105960 7.345977 7.296295 8.367008 8.349706 1.799127 0.000000 4.601256 2.159030 2.787595 2.745698 1.121143 3.335105 2.182983 2.797357 3.516979 4.576459 3.659649 5.135955 3.781746 5.576115 4.045294 4.961726 5.880463 5.749517 5.472183 7.284059 6.597769 8.169509 7.876700 3.752870 2.577361 0.000000 5.658143 2.116031 3.427737 3.397113 1.104515 3.894327 2.177488 2.676704 2.640719 3.320155 4.570241 4.007919 3.004479 4.114233 4.851551 3.885429 4.511765 4.364995 3.976238 5.925716 5.086465 6.727085 6.378552 4.217447 3.758687 1.798651 0.000000 2.288632 3.448125 2.093272 2.196221 3.879540 1.102044 3.395604 4.655573 5.937290 6.435124 2.513726 5.917586 6.951747 7.772971 4.038530 8.209282 6.392244 8.569600 6.145208 7.440385 6.997376 8.163153 7.968290 2.566749 2.481599 4.113893 4.921529 0.000000 3.500377 2.764068 2.119105 2.171963 3.332711 1.108610 2.771472 4.106438 5.072009 5.225998 3.167733 4.521440 6.244236 6.488180 4.457319 7.336886 4.735968 7.439507 4.423633 5.754306 5.224287 6.394890 6.166708 2.462741 3.092156 4.035957 4.136041 1.802009 0.000000 4.301606 2.757945 2.117713 3.327416 2.170343 2.769285 1.110114 4.107807 4.465147 4.618414 3.230899 4.492773 5.280189 5.528275 3.661846 6.102329 4.413942 6.208692 3.483253 5.672836 4.178635 6.129792 5.499800 4.127070 4.034626 3.092811 2.466094 3.759439 2.607366 0.000000 3.951195 3.432915 2.125226 3.884131 2.177114 3.419304 1.100597 4.643435 5.070350 5.612165 2.686146 5.860154 5.494184 6.440301 2.487806 6.351394 5.987428 6.781873 5.058082 7.316359 5.737684 7.807407 7.119742 4.924213 4.128393 2.474472 2.528859 4.207254 3.776996 1.792469 0.000000 6.295933 2.162978 4.581094 2.816079 2.750705 4.244924 4.203572 1.118937 2.161605 3.476787 5.669310 4.136101 2.579590 4.605321 6.446577 3.988186 5.422429 4.819224 5.661242 6.677381 7.036628 7.882698 8.042610 3.125985 2.678391 2.601674 3.024441 4.944917 4.765239 4.721632 4.866304 0.000000 6.549460 2.097234 4.809190 2.586032 3.400650 4.002711 4.580530 1.107611 2.174216 2.856032 6.054999 2.914435 3.296961 4.197785 7.090926 4.518020 4.323709 4.877742 4.901829 5.404531 6.289876 6.693715 7.075316 2.293882 2.986854 3.747941 3.701479 4.697294 4.177562 4.757235 5.500492 1.784214 0.000000 8.513838 4.078596 6.530008 4.893134 5.190145 5.725437 5.988869 3.608579 3.185554 2.161260 7.910611 1.108574 4.397600 2.934074 8.868078 4.828670 2.155629 4.228499 3.454176 2.623787 4.617563 4.036652 4.854972 4.457320 5.743018 6.011533 5.011489 6.555379 5.250951 5.545663 6.912604 4.618781 3.170548 0.000000 6.740353 2.473305 4.752561 3.246295 3.649389 3.965637 4.309523 2.533840 2.663525 2.157203 6.129164 1.103953 4.073687 3.436677 7.122328 4.879353 2.147580 4.622112 2.851833 3.237975 4.170685 4.447771 4.826161 2.981955 4.200469 4.535388 3.707309 4.850118 3.528538 3.924402 5.299960 3.643736 2.299100 1.784594 0.000000 7.945663 3.724119 6.016327 4.842772 3.637843 6.066459 5.148065 2.706156 2.171567 3.443690 7.077602 4.757799 1.097560 3.898578 7.456251 2.175129 5.880312 3.432123 6.010744 7.116540 7.307111 8.246131 8.334063 5.272597 4.770596 3.459076 3.191177 6.912708 6.479154 5.572836 5.476533 2.281351 3.531210 5.272080 4.765396 0.000000 9.838915 5.246614 7.564894 6.561639 5.663808 7.297967 6.498709 4.749591 3.438340 2.169808 8.923071 2.717830 3.897530 1.096537 9.449353 3.434527 2.756946 2.174233 3.372808 3.230224 4.236055 4.125885 4.563449 6.562879 7.310562 6.471152 4.922557 8.326864 6.892001 5.982023 7.075253 5.582939 4.953206 2.947299 3.766470 4.995067 0.000000 3.168107 4.989870 2.846206 4.885678 3.852350 4.250483 2.981769 6.133547 6.859035 7.640441 2.197717 7.894232 7.134732 8.547937 1.105486 8.111132 8.157170 8.770470 7.288985 9.477176 7.927500 9.982488 9.284896 5.956983 4.674751 3.509037 4.457301 4.532012 4.950462 3.854098 2.290708 6.026939 6.926087 8.881553 7.187894 6.814593 9.267213 0.000000 3.186595 5.337479 2.823435 5.266556 4.326394 4.224434 2.946359 6.692484 7.309370 7.786913 2.198312 7.793861 7.796930 8.652146 1.105269 8.671010 7.734539 9.067907 6.694623 8.932452 7.054333 9.210488 8.357472 6.246727 5.406289 4.439235 4.841603 4.544620 4.562155 3.343188 2.321858 6.872146 7.407324 8.820278 7.115607 7.712893 9.191478 1.789896 0.000000 2.515756 6.086289 3.387692 5.645312 5.203962 4.619733 4.054241 7.374268 8.244218 8.915100 2.133538 8.917617 8.697628 9.908139 1.099670 9.721672 9.058785 10.286480 8.165561 10.276200 8.644124 10.665940 9.917628 6.594189 5.486305 5.003118 5.930655 4.552264 5.225325 4.708997 3.581105 7.352600 8.008651 9.871968 8.108412 8.427416 10.540332 1.790695 1.792335 0.000000 10.031860 5.646773 7.911592 6.989742 5.433360 8.069093 6.754033 4.713375 3.459552 3.949225 9.022854 5.480347 2.179860 3.438666 9.197695 1.095637 6.272409 2.183733 6.394992 7.284321 7.475837 8.254067 8.343870 7.367152 7.120079 5.504280 4.578085 9.033991 8.263647 6.902625 6.929601 4.651860 5.421950 5.899500 5.955938 2.506867 4.345238 8.537403 9.221794 10.223513 0.000000 10.843354 6.224281 8.553652 7.661770 6.245276 8.565357 7.315959 5.465473 3.940811 3.458321 9.811750 4.722176 3.434518 2.177503 10.078084 2.181672 5.068428 1.095898 5.326213 5.720462 6.161327 6.508346 6.710923 7.869481 8.132472 6.735487 5.294049 9.614137 8.427319 7.070915 7.623675 5.891819 5.953626 5.011772 5.579268 4.343264 2.503592 9.631496 9.880436 11.167312 2.521759 0.000000 6.694511 3.328485 4.461857 4.450834 3.367417 4.489287 3.408300 4.012221 3.596559 2.968495 5.727235 2.743480 4.533782 3.523908 6.202418 4.926481 2.173890 4.486885 1.096543 3.428889 2.178926 3.916683 3.444713 4.816259 5.371606 4.463824 2.940526 5.555092 3.949016 2.559668 4.017602 4.961717 4.496772 3.808526 2.808422 5.290356 3.665681 6.273924 5.796015 7.260081 5.877151 5.212134 0.000000 9.765562 5.897560 7.825388 6.654854 6.831728 7.076839 7.250092 5.785024 5.240919 3.927586 9.161067 2.770453 6.358486 4.100129 10.054689 6.466905 2.176553 5.466229 3.433184 1.097582 3.916789 2.179055 3.442826 6.230485 7.654350 7.817571 6.561367 7.885180 6.300429 6.498870 8.117120 6.857059 5.432824 2.362343 3.480579 7.343873 3.439771 10.230457 9.788193 11.043558 7.504507 5.918017 4.336148 0.000000 7.933660 5.697244 6.000750 6.591714 5.566831 6.185923 5.068962 6.510253 6.040778 5.192088 7.001387 4.731092 6.863231 5.322072 7.240468 6.969246 3.452899 6.249578 2.176388 3.915533 1.096326 3.436988 2.179741 6.923544 7.562177 6.637923 5.150540 7.121735 5.411763 3.999544 5.399522 7.460957 6.916315 5.586494 4.934292 7.661585 5.014358 7.522592 6.506438 8.182052 7.825282 6.653410 2.509207 5.013111 0.000000 10.660386 7.496309 8.800184 8.244958 8.147230 8.263078 8.168845 7.729914 7.141525 5.791273 10.014086 4.744110 8.182207 5.715325 10.733600 8.128384 3.452613 6.981638 3.916225 2.178959 3.438447 1.096090 2.179034 7.974542 9.326207 9.236388 7.808579 9.062873 7.312136 7.194632 8.888512 8.835593 7.557590 4.715544 5.344968 9.199055 4.845367 11.047049 10.232798 11.678254 9.107947 7.214406 5.012749 2.505081 4.345729 0.000000 9.875498 7.426974 8.057368 8.227669 7.658462 7.904046 7.306250 8.022708 7.460474 6.279153 9.105834 5.474224 8.393208 6.207910 9.536689 8.342632 3.947642 7.311901 3.444123 3.445045 2.184082 2.181165 1.095833 8.263899 9.296794 8.770407 7.267938 8.747333 6.953255 6.221687 7.792200 9.086579 8.150973 5.930317 5.898777 9.337248 5.498411 9.904138 8.833101 10.437729 9.250925 7.536348 4.351461 4.348994 2.514185 2.513682 0.000000 C20H24N2O 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 0 284.2267999999998 AuxInfo=1/0/N:15,23,21,22,18,16,19,20,14,13,4,5,6,7,12,8,11,17,10,9,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s10;s9;s10;s11;s13;s12;s14s16;s17;s17;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3232623 0.1599476 0.1241909 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= 17391 NPrTT= 88126 LenC2= 15136 LenP2D= 47343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.49D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.577853999157 -959.563892824276 0.013961174881 -959.795157956413 -0.231265132137 -959.268428542592 0.526729413821 -959.923337304586 -0.654908761994 -959.963108855507 -0.039771550921 -959.965614735301 -0.002505879794 -959.965682128646 -0.000067393346 -959.965691772259 -0.000009643612 -959.965502700057 0.000189072201 -959.965510598112 -0.000007898054 -959.965507401744 0.000003196368 -959.965511032534 -0.000003630790 -959.965511163157 -0.000000130623 -959.965511165013 -0.000000001857 -959.965511165581 -0.000000000568 -959.965511165656 -0.000000000075 -959.965511166 17 9.549847968378e+02 -5.949373201786e+03 2.175481912916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.87D+02 7.54D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.16D+02 1.94D+00. 141 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.37D-01 4.14D-02. 141 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 6.18D-05 5.54D-04. 79 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.20D-08 1.05D-05. 5 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.37D-12 7.44D-08. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.79D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 651 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.045 12.142 234.514 1.586 -5.541 187.934 436.827 43.907 401.190 12.049 -16.950 360.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8404.500S 2017-11-22T01:50:02.000+01:00 -18.72053 -14.02691 -14.00312 -9.99300 -9.94218 -9.93225 -9.93034 -9.92861 -9.92683 -9.91654 -9.91557 -9.91377 -9.90703 -9.90677 -9.90654 -9.90499 -9.90466 -9.90378 -9.90261 -9.90183 -9.90047 -9.89963 -9.89868 -0.93554 -0.87039 -0.83428 -0.78427 -0.77233 -0.71414 -0.70857 -0.70210 -0.67711 -0.67211 -0.66968 -0.64599 -0.61554 -0.60172 -0.58918 -0.54748 -0.54374 -0.54209 -0.52585 -0.51236 -0.48851 -0.46030 -0.45315 -0.44071 -0.43460 -0.43124 -0.42535 -0.41822 -0.41099 -0.40746 -0.40212 -0.39697 -0.38973 -0.37624 -0.37283 -0.37088 -0.36660 -0.36250 -0.35786 -0.34803 -0.34580 -0.34080 -0.33517 -0.32506 -0.32044 -0.31929 -0.31122 -0.30960 -0.30557 -0.30035 -0.29644 -0.29080 -0.28907 -0.22815 -0.22367 -0.22290 -0.21005 -0.20075 -0.19205 -0.17863 -0.04442 -0.04036 -0.03642 -0.03103 -0.01500 0.06032 0.06947 0.07753 0.08677 0.08843 0.09077 0.09281 0.10091 0.10474 0.11081 0.11636 0.12118 0.12401 0.12896 0.13193 0.13344 0.13540 0.13622 0.13834 0.14141 0.14602 0.15336 0.15767 0.16084 0.16668 0.17073 0.17208 0.17744 0.18329 0.18906 0.19206 0.19472 0.20219 0.20813 0.21453 0.21894 0.22268 0.22315 0.23405 0.23544 0.24105 0.25170 0.25446 0.25990 0.26438 0.27625 0.27963 0.28387 0.28665 0.28943 0.29684 0.30212 0.31179 0.31497 0.32016 0.32213 0.32621 0.33740 0.33918 0.34545 0.34774 0.35637 0.36060 0.36602 0.36749 0.36923 0.37255 0.37462 0.38280 0.39010 0.39492 0.39951 0.40658 0.40822 0.41476 0.41636 0.41927 0.42925 0.43277 0.43605 0.44485 0.45299 0.45890 0.46233 0.46514 0.47709 0.48115 0.49247 0.50427 0.51096 0.51317 0.51991 0.53321 0.53560 0.54475 0.56139 0.57243 0.59297 0.60725 0.61944 0.62788 0.63039 0.63970 0.64511 0.66762 0.67149 0.68105 0.69688 0.71762 0.72135 0.74003 0.74349 0.77186 0.77650 0.80743 0.81196 0.84042 0.84342 0.85941 0.87004 0.87623 0.89162 0.90794 0.91088 0.91572 0.92330 0.93502 0.94275 0.95579 0.96917 0.99277 0.99803 1.00478 1.01756 1.02569 1.03062 1.03957 1.06182 1.06456 1.07636 1.08023 1.08997 1.10801 1.11895 1.13442 1.16095 1.16621 1.17671 1.19144 1.20050 1.20825 1.21826 1.23130 1.25320 1.27564 1.29024 1.30980 1.32061 1.36345 1.38259 1.41857 1.45913 1.49881 1.50310 1.51281 1.57609 1.65905 22.30736 22.37434 22.40298 22.50441 22.54205 22.55391 22.55865 22.57156 22.58525 22.60612 22.61712 22.64559 22.65072 22.67126 22.68027 22.68395 22.69930 22.72841 22.78576 22.79702 31.48577 31.53089 41.55933 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 O N N C C 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 -0.294353 -0.088067 -0.103920 -0.348345 -0.332671 -0.390268 -0.405649 -0.564060 0.305978 0.309722 0.229687 -0.706471 -0.421348 -0.367070 -0.793662 -0.256209 0.512754 -0.244615 -0.364447 -0.469505 -0.231272 -0.222992 -0.251088 0.213842 0.198690 0.187938 0.235704 0.260206 0.224456 0.224513 0.229355 0.206690 0.226430 0.222890 0.260148 0.236078 0.245040 0.230714 0.234872 0.267769 0.227424 0.227225 0.232694 0.231896 0.222091 0.224132 0.227073 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 20 21 22 23 O N N C C C C C C C C C C C C C C C C C C C C -0.294353 -0.088067 -0.103920 0.064187 0.090971 0.094394 0.048219 -0.130940 0.305978 0.309722 0.229687 -0.223433 -0.185270 -0.122030 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