Gaussian 09 GINC-KIMIK2075 CBGUSER 000259049 EM64L-G09RevD.01 21-Feb-2018 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 226.16599999999988 0 1 AuxInfo=1/0/N:18,13,17,12,16,10,6,8,15,7,5,9,14,4,11,3,2,1/CRV:15.3,17.1/rA:47OO1NCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s3s8;s7;s1s2s3;s10;s12;s1;s14;s15;s16;s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12583.inp" -scrdir="/scratch/" chk=000259049.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 000259049 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 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 14 11 4 9 11 5 7 19 6 20 21 8 22 23 10 24 25 9 26 27 28 29 12 30 31 13 32 33 34 35 36 15 37 38 16 39 40 17 41 42 18 43 44 45 46 47 1.3886 1.4621 1.2163 1.4999 1.4934 1.4017 1.5459 1.5425 1.1264 1.5337 1.1085 1.1054 1.534 1.1067 1.1071 1.5334 1.1074 1.107 1.5362 1.1082 1.1058 1.1152 1.1129 1.5348 1.1069 1.1089 1.5271 1.1076 1.1074 1.0963 1.0959 1.0955 1.5253 1.1045 1.1043 1.532 1.1079 1.1109 1.5354 1.1079 1.1071 1.5268 1.1082 1.1076 1.0959 1.0961 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 11 4 4 9 3 3 3 5 5 7 4 4 4 6 6 20 5 5 5 8 8 22 4 4 4 10 10 24 6 6 6 9 9 26 3 3 3 8 8 28 7 7 7 12 12 30 1 1 2 10 10 10 13 13 32 12 12 12 34 34 35 1 1 1 15 15 37 14 14 14 16 16 39 15 15 15 17 17 41 16 16 16 18 18 43 17 17 17 45 45 46 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 9 11 11 5 7 19 7 19 19 6 20 21 20 21 21 8 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 2 3 3 13 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 45 46 47 46 47 47 116.3649 115.3407 119.7615 115.5809 110.2843 109.7906 107.7295 111.8153 108.633 108.475 112.5876 108.8429 109.7705 109.5643 110.1141 105.7226 111.3132 109.7234 109.9401 109.834 109.9233 105.9668 111.928 108.7203 110.4742 109.9267 109.9178 105.6767 111.0944 109.9696 110.3501 109.7503 109.7032 105.839 111.7482 109.1564 107.0297 110.7158 110.8683 107.1446 111.4847 110.1403 109.6478 109.9484 109.9892 105.4572 122.4141 110.8079 126.6051 111.5946 109.8865 109.9773 109.6525 109.6877 105.8817 111.5605 111.6241 111.2318 107.3002 107.4344 107.4604 109.1985 108.99 100.7485 112.7167 113.4792 110.9636 111.0701 109.691 109.3021 110.6799 110.4124 105.5319 111.2609 109.955 110.1721 109.6254 109.7197 105.9695 111.6548 109.7926 109.9056 109.7326 109.7724 105.816 111.1315 111.6205 111.6969 107.3394 107.4046 107.4152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 14 14 11 11 11 9 9 9 11 11 11 4 4 4 11 11 11 4 4 9 9 3 3 3 7 7 7 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 1 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 14 14 14 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 3 15 37 38 5 7 19 5 7 19 8 28 29 8 28 29 1 2 1 2 6 20 21 6 20 21 6 20 21 10 24 25 10 24 25 10 24 25 8 22 23 8 22 23 8 22 23 9 26 27 9 26 27 9 26 27 12 30 31 12 30 31 12 30 31 3 28 29 3 28 29 3 28 29 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 36 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 45 46 47 45 46 47 45 46 47 7.3668 -168.146 79.5832 -43.9406 -160.7132 52.0609 -71.5844 170.471 -93.1379 143.2168 25.2721 -53.5277 -176.3302 68.0259 93.1536 -29.6489 -145.2928 -16.1585 168.5609 -161.2777 23.4417 -51.6632 70.0179 -174.7097 70.8 -167.5189 -52.2465 -169.5182 -47.8372 67.4353 -66.6654 171.7109 56.1755 170.59 48.9662 -66.5691 50.8153 -70.8084 173.6562 53.9602 175.7481 -68.089 -67.3105 54.4775 170.6404 176.8143 -61.3977 54.7652 -53.8795 67.8248 -175.7836 -175.6032 -53.8989 62.4927 68.1794 -170.1164 -53.7248 -177.8994 -55.5635 60.0541 -56.9721 65.3638 -179.0186 58.9445 -178.7196 -63.102 53.0198 174.9295 -66.2897 -68.8124 53.0973 171.8781 175.2999 -62.7904 55.9904 -179.8265 -57.9683 58.2079 57.7273 179.5854 -64.2384 -57.9773 63.8808 -179.943 59.8014 -60.238 179.7436 -62.1918 177.7689 57.7505 -178.0661 61.8945 -58.1239 169.3662 46.694 -68.5635 -69.3471 167.9807 52.7233 57.8623 -64.8099 179.9327 179.3966 57.7489 -58.688 -58.5044 179.848 63.411 57.9743 -63.6733 179.8897 179.8739 -58.1908 57.8098 -58.2867 63.6485 179.6491 57.6963 179.6316 -64.3679 179.8835 60.0895 -60.1882 57.9137 -61.8803 177.842 -57.9757 -177.7698 61.9525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 282 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= 13861 NPrTT= 68361 LenC2= 12050 LenP2D= 37320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.73D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00278 0.00298 0.00326 0.00330 0.00342 0.00407 0.00411 0.00427 0.00505 0.00551 0.00858 0.00954 0.01672 0.01828 0.02243 0.02583 0.03395 0.03474 0.03481 0.03492 0.03516 0.03651 0.04001 0.04252 0.04391 0.04554 0.04753 0.04766 0.04799 0.04807 0.04815 0.04845 0.04877 0.05067 0.05247 0.05480 0.05492 0.05529 0.05553 0.05564 0.05646 0.05765 0.06081 0.06808 0.07025 0.07926 0.08010 0.08177 0.08275 0.08324 0.08357 0.08368 0.08381 0.08394 0.08533 0.09131 0.10410 0.11672 0.12015 0.12080 0.12201 0.12211 0.12238 0.12239 0.12372 0.13809 0.13896 0.15267 0.15906 0.15998 0.16000 0.16001 0.16007 0.16051 0.17804 0.20891 0.21581 0.21770 0.21899 0.21904 0.21919 0.22057 0.23020 0.24671 0.24953 0.26772 0.27078 0.28082 0.28098 0.28274 0.28752 0.28948 0.29110 0.29224 0.29546 0.29708 0.29851 0.30660 0.31294 0.31467 0.32087 0.32229 0.32264 0.32505 0.32726 0.32766 0.32790 0.32794 0.32822 0.32841 0.32855 0.32863 0.32878 0.32879 0.32904 0.32920 0.32929 0.32942 0.33030 0.33090 0.33136 0.33199 0.33274 0.34101 0.34121 0.34128 0.34146 0.34158 0.34262 0.35334 0.38304 0.42832 0.51748 0.80329 RFO step: Lambda=-1.77269562D-07. 1 2 3 0.00179238 0.00000161 0.00000000 0.00000742 0.00000738 0.00000738 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.67197 2.81092 2.38960 2.81955 2.79899 2.60712 2.93707 2.93706 2.08251 2.92539 2.09416 2.09223 2.92206 2.09065 2.09515 2.91791 2.09671 2.09475 2.91930 2.09310 2.09180 2.08172 2.09732 2.92022 2.09630 2.09547 2.91774 2.09686 2.09678 2.09081 2.09101 2.08936 2.90010 2.08816 2.08563 2.92228 2.09399 2.09081 2.92176 2.09736 2.09862 2.91732 2.09519 2.09601 2.08923 2.09087 2.09113 2.00783 2.04715 2.16654 2.06944 1.90266 1.95127 1.85784 1.96769 1.89850 1.88188 1.96917 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2.09731 2.92025 2.09631 2.09545 2.91778 2.09685 2.09677 2.09079 2.09100 2.08935 2.90012 2.08814 2.08565 2.92232 2.09398 2.09079 2.92182 2.09735 2.09860 2.91737 2.09517 2.09601 2.08921 2.09086 2.09112 2.00776 2.04713 2.16660 2.06941 1.90240 1.95094 1.85815 1.96760 1.89856 1.88224 1.96888 1.89257 1.90101 1.89847 1.92867 1.87138 1.92426 1.91787 1.92270 1.92555 1.91138 1.86116 1.98645 1.87412 1.92897 1.90743 1.90847 1.85332 1.93419 1.91429 1.93313 1.90227 1.90373 1.87503 1.93487 1.87382 1.90937 1.94847 1.91311 1.88290 1.96964 1.90837 1.91044 1.91182 1.90792 1.85194 2.14377 1.94852 2.19083 1.96947 1.90660 1.90778 1.91100 1.91160 1.85379 1.93623 1.93656 1.94742 1.87739 1.88196 1.88150 1.94465 1.89987 1.80976 1.93392 1.94857 1.92305 1.95092 1.90514 1.89839 1.91641 1.91503 1.87633 1.96767 1.91201 1.91527 1.90377 1.90432 1.85750 1.97012 1.90312 1.90515 1.91346 1.91304 1.85539 1.94561 1.93711 1.93781 1.88115 1.88119 1.87820 0.05474 -3.09832 1.47707 -0.66079 -2.70782 0.91670 -1.27005 2.96188 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-1.01760 -3.11479 1.08013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000016 0.007880 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.685202e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 14 11 4 9 11 5 7 19 6 20 21 8 22 23 10 24 25 9 26 27 28 29 12 30 31 13 32 33 34 35 36 15 37 38 16 39 40 17 41 42 18 43 44 45 46 47 1.4139 1.4875 1.2645 1.492 1.4812 1.3796 1.5542 1.5542 1.102 1.5481 1.1082 1.1072 1.5463 1.1063 1.1087 1.5441 1.1095 1.1085 1.5448 1.1076 1.1069 1.1016 1.1099 1.5453 1.1093 1.1089 1.544 1.1096 1.1096 1.1064 1.1065 1.1056 1.5347 1.105 1.1037 1.5464 1.1081 1.1064 1.5461 1.1099 1.1105 1.5438 1.1087 1.1092 1.1056 1.1064 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 11 4 4 9 3 3 3 5 5 7 4 4 4 6 6 20 5 5 5 8 8 22 4 4 4 10 10 24 6 6 6 9 9 26 3 3 3 8 8 28 7 7 7 12 12 30 1 1 2 10 10 10 13 13 32 12 12 12 34 34 35 1 1 1 15 15 37 14 14 14 16 16 39 15 15 15 17 17 41 16 16 16 18 18 43 17 17 17 45 45 46 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 9 11 11 5 7 19 7 19 19 6 20 21 20 21 21 8 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 2 3 3 13 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 45 46 47 46 47 47 115.04 117.2931 124.1337 118.5701 109.0143 111.7993 106.4464 112.7404 108.7763 107.8236 112.8249 108.4238 108.9309 108.7645 110.5092 107.2116 110.2568 109.8882 110.1638 110.3293 109.5137 106.6242 113.8262 107.3643 110.5273 109.2793 109.3528 106.1876 110.8244 109.683 110.7642 108.9965 109.0652 107.4269 110.8531 107.366 109.4054 111.6316 109.6227 107.877 112.8527 109.3369 109.4629 109.5379 109.32 106.1064 122.8364 111.6329 125.5269 112.8399 109.2444 109.3112 109.494 109.5216 106.2127 110.9384 110.9565 111.5794 107.5671 107.8282 107.8009 111.4207 108.8598 103.6822 110.8075 111.645 110.1837 111.7896 109.1538 108.7644 109.8027 109.7242 107.502 112.7368 109.5474 109.7411 109.079 109.1095 106.4269 112.8798 109.0411 109.1574 109.6331 109.6093 106.3048 111.4755 110.9885 111.0295 107.7809 107.7831 107.613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 11 11 11 9 9 9 11 11 11 4 4 4 11 11 11 4 4 9 9 3 3 3 7 7 7 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 1 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 11 14 14 14 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 3 15 37 38 5 7 19 5 7 19 8 28 29 8 28 29 1 2 1 2 6 20 21 6 20 21 6 20 21 10 24 25 10 24 25 10 24 25 8 22 23 8 22 23 8 22 23 9 26 27 9 26 27 9 26 27 12 30 31 12 30 31 12 30 31 3 28 29 3 28 29 3 28 29 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 36 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 45 46 47 45 46 47 45 46 3.1035 -177.5734 84.7177 -37.7788 -155.0636 52.4967 -72.8262 169.6711 -126.8578 107.8193 -9.6834 -54.4154 -176.586 66.5952 124.9763 2.8056 -114.0132 0.2575 179.5586 -179.0893 0.2118 -51.661 68.8739 -174.7684 73.1124 -166.3527 -49.995 -167.3474 -46.8125 69.5452 -61.5614 177.3572 61.9543 175.2012 54.1198 -61.2832 55.1111 -65.9702 178.6268 54.9669 176.7912 -66.0187 -65.3729 56.4514 173.6415 177.1919 -60.9838 56.2063 -54.8861 65.5071 -176.0816 -176.4488 -56.0556 62.3557 66.4871 -173.1197 -54.7084 -178.6649 -56.4899 59.3486 -58.6583 63.5167 179.3553 57.1837 179.3587 -64.8028 53.5747 173.2218 -67.3074 -67.2259 52.4212 171.892 175.7671 -64.5858 54.8851 179.9398 -58.0165 57.8128 57.8777 179.9215 -64.2493 -57.9934 64.0503 179.8796 59.6173 -59.8943 179.8726 -62.2859 178.2026 57.9694 -178.3741 62.1143 -58.1188 175.4495 53.7757 -63.24 -63.1813 175.145 58.1292 60.0423 -61.6314 -178.6472 -179.9342 58.4058 -58.0969 -58.6352 179.7047 63.202 59.3122 -62.3478 -178.8505 179.8658 -58.0313 57.71 -58.2093 63.8936 179.6349 57.6723 179.7752 -64.4835 179.7979 59.6384 -60.0119 58.0283 -62.1312 178.2184 -58.3005 -178.46 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:18,13,17,12,16,10,6,8,15,7,5,9,14,4,11,3,2,1/CRV:15.3,17.1/rA:47OO1NCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s3s8;s7;s1s2s3;s10;s12;s1;s14;s15;s16;s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284349 0.000000 2.296854 2.340366 0.000000 2.664659 3.658785 1.499943 0.000000 3.514505 4.366189 2.499514 1.545950 0.000000 4.544270 4.680052 2.926152 2.561969 1.533721 0.000000 3.941326 4.777915 2.489187 1.542543 2.557690 3.171285 0.000000 4.302704 3.700229 2.508067 2.981439 2.532921 1.533990 3.751585 0.000000 3.641653 2.835013 1.493436 2.529363 2.945144 2.531655 3.126310 1.536199 0.000000 4.095338 4.969995 3.050464 2.549025 3.917414 4.610831 1.533435 4.912674 3.895683 0.000000 1.388567 1.216329 1.401655 2.510317 3.352371 3.937518 3.715320 3.309108 2.450037 3.995455 0.000000 5.625616 6.388540 4.452342 3.912678 5.085554 5.588037 2.535924 5.994388 5.023149 1.534779 5.480573 0.000000 6.269235 7.005993 5.414894 5.081151 6.406315 6.984212 3.895090 7.234741 6.082803 2.532368 6.212685 1.527130 0.000000 1.462099 2.708829 3.636304 4.122105 4.900088 5.910469 5.342811 5.534957 4.865305 5.286895 2.422610 6.778159 7.196087 0.000000 2.435377 3.210910 4.202685 4.810125 5.903789 6.871138 5.719808 6.410463 5.427582 5.250004 3.103691 6.607289 6.704675 1.525314 0.000000 3.790525 4.459960 5.709033 6.279451 7.292609 8.301624 7.205582 7.823519 6.898793 6.674875 4.533120 7.970699 7.914271 2.520688 1.532016 0.000000 4.961173 5.408179 6.594815 7.217398 8.400589 9.366290 7.913455 8.839713 7.734729 7.118531 5.544460 8.232423 7.893612 3.886004 2.531898 1.535412 0.000000 6.280889 6.725275 8.049275 8.645803 9.761404 10.761787 9.389144 10.229499 9.182942 8.600693 6.931660 9.691244 9.286645 5.054208 3.892305 2.533551 1.526832 0.000000 2.139457 3.807249 2.132508 1.126392 2.184367 3.513070 2.179312 3.946141 3.462690 2.712180 2.591469 4.146237 5.119133 3.487474 4.182594 5.566373 6.544862 7.918178 0.000000 3.184145 4.139155 2.818999 2.173835 1.108461 2.172457 3.495921 2.836432 3.381896 4.693223 3.210608 5.987291 7.213202 4.402753 5.615164 6.889747 8.133270 9.407536 2.421064 0.000000 4.259428 5.400599 3.453816 2.183540 1.105370 2.177191 2.743023 3.491343 3.946210 4.131158 4.322490 5.107883 6.481309 5.609288 6.596413 7.943151 9.040290 10.377421 2.562496 1.764815 0.000000 5.292098 5.440968 3.925953 3.513336 2.173194 1.106708 4.166658 2.174847 3.489521 5.647670 4.771882 6.583018 8.013117 6.580061 7.677722 9.046692 10.200227 11.547390 4.332600 2.470402 2.521758 0.000000 5.234977 5.365618 3.365450 2.878774 2.176297 1.107146 2.907784 2.176319 2.846164 4.365743 4.594257 5.072132 6.532700 6.660503 7.468959 8.951071 9.904051 11.348424 3.915544 3.086908 2.482882 1.767677 0.000000 4.613014 5.721965 3.436490 2.168473 2.701206 3.432872 1.107402 4.379624 4.051751 2.176066 4.596807 2.760122 4.185214 5.999040 6.463011 7.893415 8.640679 10.075916 2.566962 3.668031 2.419107 4.246843 3.062763 0.000000 4.632103 4.996443 2.716573 2.190733 2.867551 2.904157 1.106951 3.365694 2.783320 2.175615 4.093937 2.775475 4.193452 6.050386 6.420408 7.940757 8.613551 10.116705 3.106108 3.900410 3.152559 3.918329 2.353957 1.764695 0.000000 4.095175 3.385079 2.835087 3.420450 2.846662 2.177702 4.505041 1.108200 2.176829 5.608047 3.170834 6.829058 8.008872 5.149803 6.185826 7.491290 8.621218 9.929480 4.175038 2.702819 3.852488 2.475006 3.089875 5.115334 4.307906 0.000000 5.352649 4.465889 3.456860 3.979790 3.493125 2.180779 4.507547 1.105828 2.174451 5.653107 4.260689 6.567313 7.816745 6.539889 7.355718 8.760415 9.723558 11.116214 4.999474 3.848574 4.332333 2.534638 2.480355 5.108638 3.893018 1.766329 0.000000 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6.066515 4.772579 3.538285 2.203461 1.105571 9.107797 11.096004 11.651290 12.917302 12.161780 10.445279 10.428379 11.373211 12.079686 9.615188 10.132857 7.974775 7.937268 9.790541 9.824398 7.552433 7.598479 8.861635 6.287221 6.277415 4.940382 4.943748 3.816034 3.815449 2.529530 2.531094 0.000000 6.641149 6.718870 8.464733 9.223472 10.552001 11.363123 9.640114 10.661983 9.362884 8.598981 7.169485 9.429535 8.749018 5.283812 4.279759 2.840160 2.197972 1.106439 8.691545 10.419892 11.227501 12.293803 11.744190 10.371050 10.285926 10.530703 11.393342 8.905690 9.708224 8.049962 7.922211 10.079777 10.184581 8.104626 8.237722 9.581594 5.228994 5.508198 4.817298 4.476545 2.613286 3.157461 2.548978 3.108631 1.787065 0.000000 6.612581 7.288324 8.657677 9.144079 10.491102 11.493263 9.478362 11.018144 9.757041 8.380887 7.442366 9.136444 8.395736 5.285990 4.281038 2.843766 2.198595 1.106577 8.457009 10.373305 11.016084 12.417386 11.851396 10.050112 10.258423 10.921976 11.856142 9.488401 10.081589 7.650982 7.905814 9.936613 9.738699 7.939932 7.691598 9.193114 5.537667 5.215058 4.475163 4.820712 3.168625 2.613193 3.108907 2.547949 1.787202 1.785965 0.000000 0.5043631 0.1941935 0.1545210 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= 226 226 226 226 226 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 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= 13861 NPrTT= 68361 LenC2= 12110 LenP2D= 37508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.67D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -792.640495972556 -792.695712161997 -0.055216189441 -793.015517192338 -0.319805030342 -792.875795059079 0.139722133259 -793.129537730752 -0.253742671673 -793.147106481455 -0.017568750703 -793.147418296454 -0.000311814999 -793.147459105756 -0.000040809303 -793.147469733685 -0.000010627929 -793.147528562335 -0.000058828650 -793.147530499820 -0.000001937485 -793.147530364763 0.000000135057 -793.147530562627 -0.000000197865 -793.147530586538 -0.000000023911 -793.147530586659 -0.000000000121 -793.147530586710 -0.000000000051 -793.147530586769 -0.000000000059 -793.147530587 17 7.895000080577e+02 -4.663014651603e+03 1.672070527959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191432 IEndB= 191432 NGot= 402653184 MDV= 402535275 LenX= 402535275 LenY= 402478190 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. -4.18100497e-01 3.69148400e-01 6.60364505e-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 8 7 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 -0.009223697 0.005565670 0.013926533 0.016148753 -0.037983116 -0.051697412 -0.000927968 -0.017243672 0.004578660 0.004028134 0.005015430 0.008305825 0.003450375 -0.004898382 0.006409674 -0.008381928 -0.001508694 0.002293125 0.002332106 -0.002272804 0.000785498 -0.002511982 -0.004893136 -0.002592270 0.006009597 0.007577202 -0.010709629 -0.002948523 0.000428588 -0.002755145 -0.022329478 0.041718595 0.033007087 0.000311765 0.000355158 -0.000125875 -0.000240202 0.005752636 -0.001298120 -0.002477729 0.001388840 0.004726010 0.000007150 -0.001683618 -0.003108536 0.000066559 0.002153148 -0.002561222 0.000526466 0.000297266 -0.000974844 0.005190918 0.002564807 -0.002289629 -0.010770492 -0.000509144 -0.011741096 0.000560581 -0.001110660 -0.001545911 0.000107248 0.002218980 0.000663010 -0.000361488 -0.000071710 0.000274398 -0.000199467 0.000919189 -0.000950170 0.000839704 -0.000100716 0.001604213 0.000230642 0.001266885 -0.000563772 0.002070517 0.000813760 0.000731798 -0.000463489 0.001152482 -0.001600555 -0.000362873 0.003974699 0.008082720 -0.000582750 -0.004527743 0.000358521 -0.000023925 0.000399329 0.002574471 -0.001176995 -0.000010682 -0.000193598 -0.000573937 -0.000946866 -0.001085973 -0.000248342 -0.000357720 0.001543164 0.002363094 -0.002508990 -0.005594710 0.004289067 -0.000580164 0.005274779 -0.001567035 0.006954424 -0.000945516 0.003124851 -0.000490076 -0.000262661 0.007407681 -0.002471169 -0.001583661 0.000486893 -0.001134099 0.003420245 0.000950797 -0.002517180 0.002331430 0.000368583 -0.000761696 -0.001293164 0.000357264 0.000953338 0.001789752 -0.000842948 -0.000909238 -0.000188354 -0.000835364 0.000419902 0.001259184 0.005060632 0.003728388 -0.002745991 0.000117702 -0.006213313 -0.002468406 0.000643536 0.000085872 0.006936124 0.051697412 0.008332052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -793.159529742733 -793.159593144475 -0.000063401742 -793.159561759490 0.000031384984 -793.159560095155 0.000001664336 -793.159563940184 -0.000003845029 -793.159564169058 -0.000000228874 -793.159564359945 -0.000000190887 -793.159564380715 -0.000000020770 -793.159564380938 -0.000000000223 -793.159564380971 -0.000000000033 -793.159564380943 0.000000000028 -793.159564381 11 7.889720703010e+02 -4.658641973620e+03 1.670205584808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191432 IEndB= 191432 NGot= 402653184 MDV= 402535275 LenX= 402535275 LenY= 402478190 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. (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 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 -18.783331 -18.726220 -14.021312 -10.025052 -9.940057 -9.931782 -9.923398 -9.895040 -9.894735 -9.894400 -9.890843 -9.888664 -9.887522 -9.887430 -9.886337 -9.883590 -9.877940 -9.877897 -0.987560 -0.905554 -0.854021 -0.730136 -0.721674 -0.716742 -0.691640 -0.675651 -0.647729 -0.621264 -0.595291 -0.571418 -0.548616 -0.545321 -0.521424 -0.513118 -0.512197 -0.473943 -0.465643 -0.425387 -0.419563 -0.412499 -0.404883 -0.401468 -0.389298 -0.384335 -0.378286 -0.373547 -0.370973 -0.368545 -0.362977 -0.351912 -0.343035 -0.341275 -0.336033 -0.326209 -0.316871 -0.315138 -0.306938 -0.300924 -0.294859 -0.287253 -0.285712 -0.283620 -0.282485 -0.277660 -0.274111 -0.274016 -0.270405 -0.264982 -0.230417 -0.210228 -0.192860 0.008710 0.054282 0.076985 0.080083 0.088377 0.092856 0.094541 0.102729 0.106545 0.110514 0.114390 0.118339 0.123561 0.126276 0.131885 0.142894 0.144601 0.148746 0.151027 0.154500 0.160539 0.169305 0.171131 0.174233 0.175248 0.179316 0.181238 0.181479 0.185854 0.187257 0.192314 0.196729 0.199723 0.201355 0.206678 0.209478 0.215314 0.215685 0.221723 0.227166 0.227924 0.238645 0.244079 0.246549 0.253236 0.259099 0.260936 0.267843 0.271058 0.275718 0.278809 0.279907 0.292454 0.302968 0.307003 0.310354 0.313466 0.317602 0.320294 0.330470 0.338530 0.339315 0.343286 0.355771 0.364890 0.373030 0.383001 0.395391 0.405749 0.413627 0.418286 0.425798 0.432659 0.438627 0.445553 0.455551 0.463026 0.470702 0.476559 0.480262 0.497301 0.502462 0.506223 0.520410 0.525678 0.532865 0.536877 0.544497 0.582617 0.586474 0.607522 0.667169 0.688121 0.723379 0.734988 0.776339 0.786503 0.805486 0.840381 0.847513 0.860674 0.863387 0.876990 0.893100 0.908758 0.917641 0.929305 0.946635 0.959853 0.975014 0.982096 0.997757 1.000654 1.015819 1.023948 1.026638 1.033696 1.047774 1.055264 1.079394 1.084807 1.088866 1.089578 1.103600 1.109274 1.122492 1.136392 1.138887 1.148783 1.153740 1.163715 1.166944 1.187261 1.190969 1.199858 1.219296 1.231191 1.243190 1.278510 1.289215 1.314757 1.367603 1.387173 1.463276 1.466155 1.520036 1.532981 1.719658 1.793387 22.393445 22.478867 22.490480 22.529221 22.568038 22.590433 22.607868 22.620278 22.636806 22.661906 22.665984 22.671542 22.677395 22.684144 22.697518 31.535902 41.547507 41.576978 29.116150 29.117689 22.046165 15.958920 15.959020 15.959013 15.958106 15.958585 15.957710 15.957312 15.957235 15.958555 15.958820 15.958902 15.957152 15.957842 15.957705 15.957739 2.398514 2.734885 1.946201 1.451568 1.368878 1.375185 1.411541 1.469233 1.440669 1.548548 1.546055 1.469006 1.415646 1.521799 1.424714 1.209291 1.227932 1.495038 1.282685 0.965817 1.031692 1.143966 1.261894 1.094003 1.185952 1.256866 1.389208 1.251796 1.192728 1.145790 1.342992 1.281343 1.344813 1.315931 1.153302 1.238232 1.186486 1.183412 1.436462 1.179697 1.247800 1.264034 1.187196 1.273670 1.333208 1.443336 1.070876 1.071658 1.405599 1.524111 2.286845 2.431625 1.973691 2.367768 2.035003 1.057942 1.081766 1.108431 1.311383 1.023313 1.033595 1.139168 1.067870 1.129988 1.222330 1.277163 1.386879 1.312082 1.146139 1.104915 1.182902 1.079464 1.296083 1.342507 1.390928 1.171983 1.221964 1.323571 1.198458 1.013872 0.874896 1.286655 1.174587 1.293305 1.298225 1.334586 1.340127 1.407759 1.315241 1.103566 1.266847 1.623150 1.382645 1.612613 1.573442 1.563370 1.394527 1.537414 1.637857 1.392199 1.623402 1.519400 1.331542 1.239381 1.307413 1.266454 1.295893 1.370683 1.194898 1.459966 1.392294 1.567443 1.552453 1.779395 1.567627 1.939239 1.744249 1.809912 1.792942 1.537002 2.222120 1.849984 1.989942 2.516522 1.956949 2.346348 2.448227 1.982776 2.343037 1.880383 2.183340 2.363659 2.428628 2.574094 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13236 0.85935 0.94383 0.90416 1.02200 1.26480 1.13723 0.25078 0.46579 0.33294 1.13250 0.85922 0.96878 0.85884 1.22453 1.07061 1.09281 0.41006 0.37084 0.32048 1.15915 0.83112 0.81308 0.72076 0.96620 1.12974 0.99183 0.10815 0.34070 0.12472 1.17437 0.81406 0.72884 0.60564 0.90864 0.85015 0.82655 0.03384 0.04994 0.06372 1.17429 0.81419 0.72135 0.65379 0.86102 0.91325 0.88440 0.06305 0.19447 0.14684 1.17429 0.81427 0.72233 0.62940 0.88829 0.90418 0.86440 0.16657 0.18105 0.07678 1.17430 0.81417 0.72361 0.62959 0.88360 0.85799 0.91563 0.14257 0.07654 0.20421 1.17429 0.81426 0.72463 0.61701 0.87128 0.89475 0.89289 0.08106 0.16620 0.13268 1.17430 0.81423 0.73025 0.64335 0.86191 0.94224 0.83520 0.08306 0.20509 0.11801 1.17429 0.81422 0.72358 0.61860 0.87310 0.86496 0.91870 0.10573 0.04936 0.19185 1.17449 0.81433 0.79580 0.14274 0.84996 0.81020 0.81417 0.07721 0.14246 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0.51072 0.27773 0.51092 0.28031 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 O N 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 -0.313232 -0.308639 -0.185449 -0.055752 -0.426654 -0.421564 -0.422203 -0.369055 -0.407630 -0.334381 0.287149 -0.358550 -0.698765 -0.295209 -0.364967 -0.344093 -0.354069 -0.693654 0.260108 0.209865 0.200071 0.217063 0.201962 0.196790 0.200981 0.208778 0.202195 0.261083 0.209589 0.191438 0.203649 0.193534 0.192739 0.212948 0.210226 0.214776 0.229402 0.213348 0.195430 0.231017 0.194932 0.182294 0.201117 0.194786 0.216283 0.211542 0.208768 0.00000 -5.35311648e-01 5.68736763e-01 6.21631592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3606 1.4456 1.5800 2.5372 -101.9311 -116.2810 -113.6371 0.5700 2.6280 -3.5672 8.6853 -5.6646 -3.0207 0.5700 2.6280 -3.5672 -52.5554 -13.1477 -26.5916 -15.7606 -17.5081 -10.7861 -16.5299 0.6461 -0.4268 -4.8243 -7038.0013 -2483.4728 -595.3506 60.5534 57.8887 23.4300 -66.3619 66.0486 -51.7873 -1563.8879 -1234.7425 -519.6403 -13.0474 22.7258 9.3726 0 -793.1595644 2.452E-9 2.086E-5 6.4573076,-4.2114904,-2.2458172,0.4237465,1.9538339,-2.6521117 C01 [X(C15H29N1O2)] -0.5353116 0.5687368 0.6216316 @ 0.000064097 -0.000046473 -0.000038009 0.000031818 0.000002970 -0.000012114 0.000004275 0.000011805 -0.000045608 -0.000006267 0.000015789 0.000041368 0.000037122 -0.000027429 -0.000024998 0.000018935 0.000060934 -0.000009430 -0.000053428 -0.000016626 0.000006323 -0.000005366 0.000018526 -0.000032523 -0.000014292 -0.000028882 0.000025167 0.000021005 -0.000031105 -0.000004940 -0.000105261 0.000014362 0.000065316 -0.000007102 0.000017009 -0.000004664 0.000012064 0.000004243 -0.000019428 0.000019762 0.000001921 0.000014898 -0.000039616 0.000033095 -0.000004386 0.000001934 -0.000026224 0.000010449 -0.000000058 0.000015963 -0.000012521 0.000020346 -0.000001613 -0.000000706 -0.000015936 -0.000009474 0.000050591 0.000002195 -0.000019162 0.000008050 0.000020498 0.000004119 -0.000032078 0.000007231 -0.000020173 0.000013328 0.000027725 -0.000004492 0.000000021 -0.000007199 0.000015515 -0.000008166 -0.000017861 -0.000000877 -0.000015320 0.000008649 -0.000000285 0.000007158 -0.000011922 -0.000003611 0.000023590 0.000018711 -0.000013399 0.000004262 -0.000014029 0.000008759 0.000013330 -0.000000234 0.000005238 -0.000003970 -0.000002307 0.000005189 0.000004169 0.000001267 -0.000008478 0.000000710 -0.000002207 -0.000012080 -0.000004238 -0.000009204 0.000006524 0.000010936 -0.000007530 0.000001936 -0.000015980 -0.000001642 -0.000014422 -0.000004628 -0.000013191 0.000010744 0.000009436 0.000019739 0.000001786 0.000007317 0.000000920 -0.000002442 -0.000009145 0.000012158 0.000003005 -0.000001095 0.000003961 0.000006112 0.000005409 -0.000007360 0.000007991 -0.000008907 0.000002177 -0.000000103 0.000003131 -0.000000269 -0.000000144 -0.000004971 -0.000009059 -0.000006784 0.000002655 -0.000001121 0.000014707 0.000006304 -0.000004125 0.000006036 -0.000016094 226.16599999999988 AuxInfo=1/0/N:18,13,17,12,16,10,6,8,15,7,5,9,14,4,11,3,2,1/CRV:15.3,17.1/rA:47OO1NCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s3s8;s7;s1s2s3;s10;s12;s1;s14;s15;s16;s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000259049 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,13,17,12,16,10,6,8,15,7,5,9,14,4,11,3,2,1/CRV:15.3,17.1/rA:47OO1NCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s3s8;s7;s1s2s3;s10;s12;s1;s14;s15;s16;s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21532.inp" -scrdir="/scratch/" chk=000259049-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 000259049 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 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000033 0.066478 0.022304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.465952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.3047733524 238 548 238 71 71 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 0 226.16599999999988 AuxInfo=1/0/N:18,13,17,12,16,10,6,8,15,7,5,9,14,4,11,3,2,1/CRV:15.3,17.1/rA:47OO1NCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s3s8;s7;s1s2s3;s10;s12;s1;s14;s15;s16;s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353140 0.000000 2.311041 2.351571 0.000000 2.739272 3.720007 1.492043 0.000000 3.933015 4.677397 2.480499 1.554228 0.000000 4.935360 4.991874 2.915957 2.584330 1.548052 0.000000 3.697872 4.624585 2.522722 1.554223 2.588200 3.239635 0.000000 4.648104 4.009047 2.491859 2.997835 2.538703 1.546285 3.835260 0.000000 3.694148 2.835815 1.481164 2.539047 2.950630 2.544778 3.201089 1.544824 0.000000 3.544386 4.558046 3.084600 2.595908 3.975750 4.663534 1.544090 4.955933 3.917076 0.000000 1.413943 1.264522 1.379630 2.537654 3.628148 4.211735 3.532683 3.577465 2.460026 3.591774 0.000000 5.045879 5.932756 4.514965 3.972632 5.159776 5.669623 2.574015 6.080357 5.091608 1.545313 5.072096 0.000000 5.564778 6.419546 5.491594 5.169516 6.507645 7.072510 3.953469 7.310829 6.135718 2.573752 5.724384 1.544002 0.000000 1.487475 2.744819 3.664401 4.225502 5.382812 6.363495 5.086708 5.925503 4.906026 4.654032 2.447893 6.038367 6.234088 0.000000 2.497033 3.319706 4.381078 4.964568 6.339639 7.238192 5.425035 6.774058 5.515607 4.566447 3.216928 5.702228 5.527653 1.534665 0.000000 3.869918 4.479817 5.855973 6.465480 7.788770 8.710811 6.956136 8.181458 6.944396 6.042953 4.606890 7.073345 6.691680 2.551164 1.546405 0.000000 5.070476 5.502619 6.847410 7.446881 8.877220 9.734338 7.670344 9.200786 7.839546 6.522082 5.686209 7.276184 6.577588 3.935998 2.574894 1.546131 0.000000 6.408797 6.779552 8.282628 8.900348 10.290137 11.173799 9.185806 10.598345 9.267131 8.049000 7.059246 8.776501 8.003222 5.125992 3.955244 2.574841 1.543779 0.000000 2.195070 3.848292 2.090854 1.102015 2.175468 3.510974 2.162999 3.918864 3.428316 2.779796 2.586251 4.217425 5.239411 3.605548 4.440750 5.869739 6.927493 8.326459 0.000000 3.832676 4.610300 2.782272 2.175401 1.108180 2.174448 3.516444 2.808894 3.358917 4.749362 3.633754 6.057340 7.314317 5.159840 6.327028 7.674783 8.899809 10.232125 2.407561 0.000000 4.626971 5.673478 3.433187 2.181277 1.107161 2.196191 2.746390 3.506014 3.954656 4.186249 4.547463 5.173826 6.585345 6.064437 6.974587 8.416728 9.468923 10.883733 2.562440 1.783248 0.000000 5.813699 5.874642 3.919660 3.535214 2.187615 1.106327 4.224504 2.191712 3.507247 5.700199 5.140806 6.659728 8.100598 7.211573 8.193743 9.633408 10.721752 12.133991 4.334504 2.485800 2.541230 0.000000 5.444536 5.498165 3.336152 2.887933 2.192931 1.108704 2.971155 2.183011 2.837822 4.395751 4.709777 5.139343 6.597849 6.902276 7.591396 9.111230 10.000812 11.489126 3.911887 3.095775 2.516280 1.776238 0.000000 4.390724 5.612176 3.452883 2.162403 2.752772 3.568099 1.109531 4.511836 4.153313 2.178666 4.449240 2.806452 4.243758 5.763588 6.150543 7.640739 8.361041 9.850829 2.501504 3.690752 2.447756 4.372341 3.239826 0.000000 4.472564 4.907325 2.807046 2.202865 2.858828 2.941817 1.108495 3.486534 2.935471 2.178848 3.985992 2.795596 4.237579 5.861957 6.149990 7.693254 8.341525 9.875770 3.091178 3.898810 3.084254 3.932958 2.360344 1.773577 0.000000 4.588823 3.899128 2.794290 3.403363 2.823051 2.184388 4.550457 1.107622 2.174227 5.625787 3.580152 6.887342 8.062410 5.742439 6.775386 8.084341 9.230513 10.549242 4.105579 2.640062 3.838461 2.502532 3.096196 5.189334 4.399952 0.000000 5.645007 4.704040 3.438225 3.999312 3.507698 2.197708 4.604848 1.106931 2.174607 5.692717 4.469172 6.658946 7.884948 6.871404 7.633088 9.023656 9.972800 11.368459 4.976464 3.829098 4.361523 2.558864 2.499066 5.277938 4.031675 1.785079 0.000000 3.873326 2.316604 2.093174 3.444908 3.926372 3.511388 4.153556 2.203335 1.101600 4.613684 2.475558 5.790015 6.647269 4.827273 5.379536 6.688308 7.564257 8.924124 4.175305 4.141737 4.977504 4.360985 3.864538 5.161969 3.921136 2.486004 2.563441 0.000000 4.291771 3.526941 2.125553 2.858805 3.397283 2.846621 2.941227 2.183992 1.109853 3.557390 3.145592 4.466397 5.529978 5.512740 5.875985 7.342988 8.060028 9.537522 3.846608 4.071273 4.223983 3.857784 2.690924 3.920844 2.365527 3.089849 2.474579 1.787713 0.000000 3.144953 4.666849 3.413397 2.814547 4.236758 5.217017 2.179253 5.547591 4.542749 1.109315 3.628233 2.182925 2.804291 4.104731 4.016567 5.422951 5.956124 7.438878 2.543249 4.832613 4.375843 6.204639 5.117640 2.530400 3.093786 6.055982 6.405094 5.181715 4.399851 0.000000 3.238318 3.771245 2.745419 2.838599 4.302945 4.809652 2.180556 4.746900 3.457136 1.108878 3.023350 2.179781 2.801605 4.220920 3.994998 5.477225 5.911447 7.455010 3.114788 4.986735 4.760743 5.903028 4.614688 3.094788 2.541334 5.387675 5.422000 3.936975 3.092730 1.772766 0.000000 5.629374 6.142783 4.669653 4.262474 5.295692 5.498658 2.801184 5.856835 4.917627 2.179344 5.386418 1.109609 2.181426 6.695069 6.387081 7.790731 7.972966 9.488643 4.755695 6.280789 5.359058 6.473160 4.807773 3.132787 2.564516 6.778322 6.266288 5.612683 4.099549 3.096528 2.534155 0.000000 5.580029 6.734132 5.094374 4.248709 5.243753 5.859836 2.800617 6.525212 5.736005 2.180180 5.751718 1.109569 2.181753 6.626601 6.404560 7.756720 8.009805 9.479694 4.405035 6.161449 5.020899 6.750668 5.293029 2.575280 3.112766 7.323799 7.136275 6.549661 5.159802 2.539959 3.094735 1.774790 0.000000 5.415849 5.925907 5.348281 5.333615 6.748672 7.203492 4.275986 7.206053 5.888960 2.838132 5.426829 2.197509 1.106408 5.956092 5.099849 6.214477 5.993479 7.423201 5.463371 7.508667 6.998122 8.277774 6.775700 4.808061 4.464215 7.935433 7.724290 6.232545 5.275599 3.162155 2.612989 2.547780 3.107861 0.000000 5.367112 6.542955 5.727285 5.324637 6.709587 7.486024 4.277146 7.764019 6.593595 2.840621 5.794298 2.197818 1.106513 5.881561 5.124782 6.174312 6.045099 7.413947 5.161534 7.410623 6.742708 8.499333 7.131466 4.463956 4.803217 8.410907 8.451069 7.094847 6.142186 2.618473 3.164629 3.107862 2.547379 1.785364 0.000000 6.665428 7.466760 6.486575 6.108062 7.357527 7.839499 4.772932 8.146020 7.022615 3.538170 6.793004 2.205018 1.105641 7.331634 6.576548 7.672605 7.428606 8.795077 6.228604 8.225646 7.348734 8.834946 7.252191 4.933825 4.923159 8.962792 8.643580 7.554294 6.316229 3.822270 3.818037 2.529262 2.530609 1.787635 1.787408 0.000000 2.120441 2.409466 3.899861 4.729994 5.728229 6.546165 5.747306 5.886684 4.931348 5.450401 2.566292 6.868877 7.104564 1.105008 2.186560 2.836647 4.268846 5.303852 4.252807 5.381542 6.533984 7.335808 7.180424 6.502459 6.405317 5.553938 6.765347 4.639980 5.662155 5.041038 4.894331 7.417176 7.519279 6.725881 6.841927 8.202135 0.000000 2.051169 3.743208 4.339982 4.606401 5.643026 6.803551 5.510656 6.545480 5.684827 5.139754 3.284919 6.501936 6.703589 1.103667 2.196083 2.823516 4.264441 5.288246 3.774763 5.310028 6.188740 7.571396 7.393218 6.011536 6.404256 6.293352 7.557040 5.718497 6.326343 4.408878 4.911682 7.266826 6.940835 6.567673 6.205843 7.783957 1.811269 0.000000 2.694600 3.986708 4.504765 4.793217 6.246257 7.242129 5.003380 6.986989 5.729193 3.969229 3.586810 4.965673 4.689959 2.167715 1.108094 2.186387 2.814263 4.252400 4.203007 6.360141 6.734456 8.223543 7.484574 5.612143 5.807937 7.112996 7.874439 5.781272 5.950771 3.271504 3.578088 5.769097 5.587536 4.396478 4.156867 5.719637 3.092727 2.538143 0.000000 2.762623 2.812787 4.120562 4.941725 6.346203 7.032080 5.303036 6.408986 5.027575 4.411817 2.978311 5.487605 5.298796 2.161419 1.106411 2.184121 2.817703 4.255361 4.655555 6.433607 7.073277 8.033764 7.312367 6.167946 5.856106 6.494138 7.157204 4.763955 5.293192 4.119754 3.615359 6.013597 6.333714 4.690284 5.099306 6.327578 2.496852 3.094810 1.785898 0.000000 4.186190 4.332537 6.062416 6.857659 8.085193 8.907594 7.506712 8.218114 7.026881 6.723339 4.719830 7.841570 7.547250 2.783914 2.184422 1.109873 2.178111 2.801261 6.329665 7.874270 8.812428 9.788813 9.389122 8.262776 8.175580 8.011929 9.011746 6.618837 7.523127 6.199099 6.062328 8.473859 8.576645 6.994924 7.122613 8.546178 2.616033 3.151808 3.101654 2.533169 0.000000 4.141179 5.169235 6.330618 6.754047 8.008022 9.075090 7.303990 8.675647 7.545199 6.449812 5.124611 7.496060 7.145365 2.784755 2.187419 1.110540 2.179002 2.797769 6.007102 7.813273 8.545057 9.945080 9.526339 7.863095 8.146880 8.518431 9.590569 7.383862 8.001881 5.679629 6.047594 8.311978 8.052113 6.813282 6.494572 8.119485 3.181175 2.601939 2.544155 3.101743 1.778267 0.000000 5.208754 5.217091 6.686493 7.433321 8.885588 9.586181 7.582899 8.940531 7.507553 6.409557 5.558050 7.101091 6.374119 4.222625 2.797753 2.176767 1.108725 2.182366 7.068694 8.981306 9.544709 10.605150 9.793180 8.372010 8.125747 9.032966 9.618571 7.143823 7.646796 6.020614 5.656423 7.669519 7.945620 5.635515 6.010253 7.195782 4.441538 4.792565 3.134695 2.585284 2.527239 3.091666 0.000000 5.170007 5.926247 6.925739 7.333306 8.811554 9.737262 7.376214 9.357956 7.989142 6.114939 5.901604 6.709466 5.883711 4.222435 2.797216 2.178601 1.109163 2.182386 6.777948 8.925142 9.294667 10.745267 9.919146 7.972275 8.090073 9.481271 10.157512 7.852400 8.111500 5.478229 5.632850 7.481604 7.369004 5.398407 5.242563 6.674220 4.796033 4.451592 2.580001 3.138958 3.092243 2.534026 1.774828 0.000000 7.264769 7.567391 9.028944 9.636994 11.077865 11.922818 9.781993 11.350016 9.959977 8.541786 7.858700 9.106335 8.174253 6.066515 4.772580 3.538285 2.203461 1.105571 9.107798 11.096004 11.651291 12.917302 12.161780 10.445279 10.428379 11.373211 12.079686 9.615189 10.132858 7.974775 7.937269 9.790542 9.824398 7.552433 7.598480 8.861635 6.287222 6.277416 4.940382 4.943748 3.816034 3.815449 2.529530 2.531094 0.000000 6.641148 6.718870 8.464733 9.223472 10.552000 11.363123 9.640114 10.661983 9.362885 8.598981 7.169485 9.429535 8.749018 5.283811 4.279758 2.840159 2.197971 1.106439 8.691545 10.419891 11.227501 12.293803 11.744190 10.371049 10.285925 10.530703 11.393341 8.905690 9.708224 8.049961 7.922211 10.079777 10.184580 8.104625 8.237722 9.581594 5.228993 5.508199 4.817297 4.476545 2.613285 3.157460 2.548978 3.108631 1.787065 0.000000 6.612581 7.288324 8.657677 9.144079 10.491102 11.493263 9.478362 11.018144 9.757042 8.380887 7.442366 9.136444 8.395736 5.285990 4.281038 2.843766 2.198595 1.106578 8.457010 10.373305 11.016084 12.417386 11.851396 10.050112 10.258423 10.921976 11.856142 9.488402 10.081590 7.650982 7.905815 9.936614 9.738699 7.939932 7.691599 9.193114 5.537667 5.215058 4.475162 4.820712 3.168625 2.613193 3.108906 2.547949 1.787202 1.785965 0.000000 C15H29NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,13,17,12,16,10,6,8,15,7,5,9,14,4,11,3,2,1/CRV:15.3,17.1/rA:47OO1NCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s3s8;s7;s1s2s3;s10;s12;s1;s14;s15;s16;s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5043631 0.1941935 0.1545210 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= 13861 NPrTT= 68361 LenC2= 12110 LenP2D= 37508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.67D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -792.665926899083 -792.667410270597 -0.001483371515 -792.981060530599 -0.313650260002 -791.690342697281 1.290717833318 -793.032675298272 -1.342332600991 -793.157067283000 -0.124391984728 -793.158909156014 -0.001841873013 -793.159448803651 -0.000539647638 -793.159501530700 -0.000052727049 -793.159504868661 -0.000003337961 -793.159586936084 -0.000082067422 -793.159588668587 -0.000001732503 -793.159587884402 0.000000784185 -793.159588791454 -0.000000907052 -793.159588815012 -0.000000023559 -793.159588815174 -0.000000000161 -793.159588815206 -0.000000000032 -793.159588815237 -0.000000000031 -793.159588815 18 7.889719387863e+02 -4.658641736965e+03 1.670205436011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191836 IEndB= 191836 NGot= 402653184 MDV= 402534871 LenX= 402534871 LenY= 402477786 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= 402652472 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= 760000000 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= 1.19D-14 1.00D-09 XBig12= 1.81D+02 6.65D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 3.09D+01 2.15D+00. 141 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.47D-02 2.05D-02. 141 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.02D-05 2.24D-04. 58 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.73D-10 2.82D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.25D-14 3.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 625 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.095 -1.993 164.697 -0.161 -3.202 147.803 289.598 17.158 253.048 -1.251 -17.936 267.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5059.700S 2018-02-21T13:47:09.000+01:00 -18.78334 -18.72623 -14.02132 -10.02506 -9.94006 -9.93178 -9.92340 -9.89504 -9.89474 -9.89440 -9.89084 -9.88866 -9.88752 -9.88743 -9.88634 -9.88359 -9.87794 -9.87790 -0.98756 -0.90556 -0.85403 -0.73014 -0.72167 -0.71674 -0.69164 -0.67565 -0.64773 -0.62127 -0.59529 -0.57142 -0.54862 -0.54532 -0.52143 -0.51312 -0.51220 -0.47394 -0.46565 -0.42539 -0.41957 -0.41250 -0.40488 -0.40147 -0.38930 -0.38434 -0.37829 -0.37355 -0.37097 -0.36855 -0.36298 -0.35191 -0.34304 -0.34128 -0.33603 -0.32621 -0.31687 -0.31514 -0.30694 -0.30092 -0.29486 -0.28725 -0.28571 -0.28362 -0.28248 -0.27766 -0.27411 -0.27402 -0.27040 -0.26498 -0.23042 -0.21023 -0.19286 0.00870 0.05428 0.07698 0.08008 0.08837 0.09286 0.09454 0.10273 0.10655 0.11051 0.11439 0.11833 0.12356 0.12627 0.13189 0.14289 0.14460 0.14875 0.15103 0.15450 0.16054 0.16930 0.17114 0.17423 0.17525 0.17931 0.18124 0.18148 0.18585 0.18726 0.19231 0.19673 0.19972 0.20135 0.20667 0.20948 0.21531 0.21568 0.22172 0.22716 0.22792 0.23864 0.24408 0.24654 0.25323 0.25910 0.26094 0.26784 0.27105 0.27571 0.27881 0.27990 0.29245 0.30297 0.30700 0.31035 0.31347 0.31760 0.32030 0.33047 0.33852 0.33932 0.34328 0.35577 0.36488 0.37302 0.38300 0.39539 0.40574 0.41363 0.41828 0.42580 0.43266 0.43863 0.44555 0.45555 0.46302 0.47070 0.47656 0.48027 0.49730 0.50247 0.50622 0.52040 0.52567 0.53286 0.53687 0.54450 0.58261 0.58646 0.60751 0.66717 0.68811 0.72335 0.73498 0.77634 0.78650 0.80547 0.84038 0.84751 0.86067 0.86338 0.87699 0.89309 0.90875 0.91763 0.92931 0.94663 0.95985 0.97501 0.98209 0.99776 1.00066 1.01582 1.02394 1.02664 1.03370 1.04777 1.05527 1.07940 1.08481 1.08887 1.08958 1.10360 1.10927 1.12249 1.13639 1.13889 1.14878 1.15374 1.16371 1.16694 1.18726 1.19097 1.19986 1.21929 1.23119 1.24319 1.27851 1.28922 1.31475 1.36761 1.38717 1.46327 1.46615 1.52003 1.53297 1.71966 1.79337 22.39343 22.47887 22.49048 22.52922 22.56804 22.59043 22.60787 22.62028 22.63681 22.66191 22.66598 22.67154 22.67739 22.68415 22.69752 31.53590 41.54750 41.57697 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 O N 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 -0.313214 -0.308582 -0.185515 -0.055619 -0.426573 -0.421528 -0.422247 -0.369164 -0.407544 -0.334345 0.287030 -0.358532 -0.698758 -0.295275 -0.364976 -0.344109 -0.354087 -0.693658 0.260067 0.209856 0.200036 0.217060 0.201958 0.196790 0.200983 0.208806 0.202203 0.261079 0.209574 0.191410 0.203633 0.193531 0.192739 0.212946 0.210229 0.214774 0.229430 0.213362 0.195447 0.231031 0.194939 0.182297 0.201121 0.194791 0.216287 0.211547 0.208770 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 O O N C C C C C C C C C C C C C C C -0.313214 -0.308582 -0.185515 0.204448 -0.016681 -0.002510 -0.024474 0.041845 0.063110 0.060699 0.287030 0.027738 -0.060809 0.147517 0.061502 0.033127 0.041825 -0.057055 0.00000 5.53673030e-01 5.92964044e-01 -5.81680127e-01 2.13094989e+02 -1.99303553e+00 1.64696848e+02 -1.61118817e-01 -3.20156821e+00 1.47802805e+02 -2.9875 -0.0009 -0.0008 -0.0003 7.6370 13.9386 18.4961 31.5253 48.0722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0118 31.1826 47.9632 54.3076 60.8719 62.6604 83.8447 95.3531 105.1110 120.2096 130.9103 135.4223 158.2856 167.0839 216.5162 232.6013 233.4658 261.1784 270.4316 305.4408 321.8912 334.7256 360.6579 380.0782 413.4945 447.8575 473.3464 514.5928 536.4976 559.7690 641.8252 688.0976 712.9504 729.9498 733.4817 769.1914 795.1389 814.2006 830.5012 850.8302 876.1057 882.2852 888.0847 899.6051 916.6735 936.5424 965.1730 971.1717 992.0269 1010.2197 1022.9020 1040.7703 1053.0302 1060.9796 1073.9452 1076.5240 1085.0720 1094.8409 1101.3468 1119.6534 1137.9236 1144.1990 1165.0956 1178.8715 1206.1550 1213.2470 1226.5726 1242.6713 1249.6815 1255.6729 1264.4871 1274.3974 1279.7504 1287.8338 1289.8842 1298.6089 1300.3567 1317.3819 1325.1841 1330.7629 1339.5836 1342.4440 1350.3545 1353.0637 1354.5869 1357.2026 1376.7554 1390.6951 1392.3452 1406.4467 1451.5325 1456.4827 1460.3825 1464.6991 1466.1928 1467.7283 1470.4739 1471.4232 1476.8559 1477.8344 1478.0104 1480.4743 1483.4191 1488.2465 1489.3472 1630.0696 2955.5430 2960.0544 2961.3426 2964.9652 2970.3049 2971.8351 2972.3648 2972.4184 2975.1521 2980.6090 2984.8800 2986.9090 2997.7585 2998.3336 3012.3167 3017.2251 3025.5164 3033.4223 3038.8369 3041.5753 3050.5890 3052.3089 3068.4370 3069.2958 3070.8699 3071.4415 3071.5038 3086.9061 3093.6843 3.9329 3.6888 3.2360 4.0847 1.5832 1.7327 3.4283 2.8493 4.1391 2.5427 2.4717 2.4393 2.3817 3.4789 2.1643 1.1128 1.1974 3.2195 2.7035 3.1889 3.0837 2.8048 2.4776 3.6540 3.1047 2.8752 3.0043 2.4834 3.8967 3.5503 2.2453 10.6876 2.4929 1.2182 1.0693 1.1838 1.2941 1.5014 3.0641 1.2624 2.3654 1.9687 1.7206 1.9604 1.5726 2.3481 1.8643 1.1983 2.3924 3.0674 3.0758 2.7926 1.9641 2.7080 2.0995 2.4734 2.0330 1.3212 2.2214 2.4545 2.6463 2.3499 1.7606 1.5106 1.5640 1.4071 1.7267 1.4949 1.2786 1.5882 1.2875 1.2020 1.2657 1.0521 1.0948 1.1336 1.2553 1.3448 1.4173 1.3718 1.6510 1.4155 1.3877 1.5366 1.5840 1.4289 1.3341 1.2179 1.2154 1.9978 1.1117 1.0900 1.0851 1.0860 1.0710 1.0695 1.0734 1.0854 1.0738 1.0428 1.0425 1.0714 1.0787 1.0869 1.0897 9.3003 1.0589 1.0588 1.0663 1.0630 1.0565 1.0588 1.0406 1.0365 1.0607 1.0629 1.0616 1.0622 1.0975 1.0960 1.1005 1.0571 1.1022 1.0974 1.1025 1.1026 1.1029 1.1029 1.0996 1.1007 1.0987 1.0990 1.0885 1.0936 1.1088 0.0008 0.0021 0.0044 0.0071 0.0035 0.0040 0.0142 0.0153 0.0269 0.0216 0.0250 0.0264 0.0352 0.0572 0.0598 0.0355 0.0385 0.1294 0.1165 0.1753 0.1883 0.1852 0.1899 0.3110 0.3128 0.3398 0.3966 0.3875 0.6608 0.6554 0.5450 2.9815 0.7466 0.3824 0.3389 0.4127 0.4821 0.5864 1.2452 0.5384 1.0697 0.9029 0.7996 0.9347 0.7785 1.2135 1.0232 0.6659 1.3872 1.8444 1.8962 1.7823 1.2832 1.7960 1.4267 1.6889 1.4103 0.9331 1.5875 1.8129 2.0189 1.8126 1.4081 1.2369 1.3406 1.2203 1.5306 1.3601 1.1765 1.4754 1.2129 1.1501 1.2213 1.0280 1.0732 1.1263 1.2506 1.3751 1.4665 1.4314 1.7456 1.5029 1.4909 1.6575 1.7124 1.5508 1.4899 1.3878 1.3883 2.3283 1.3800 1.3624 1.3634 1.3727 1.3565 1.3574 1.3674 1.3846 1.3800 1.3418 1.3418 1.3836 1.3985 1.4184 1.4241 14.5599 5.4499 5.4660 5.5095 5.5059 5.4920 5.5097 5.4166 5.3955 5.5316 5.5634 5.5727 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