Gaussian 09 GINC-KIMIK2080 CBGUSER 000289514 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:15,20,21,16,18,13,10,9,6,8,17,14,11,5,19,7,12,4,2,3,1/CRV:4.3,5.3,11.3,12.3,13.3,15.3,17.3,19.1/rA:43OO1OCCCCCCCC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s5s7;s4;s5;s1s2s4;s10;s11s13;s8;s11;s14;s16;s3s17s18;s17;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18683.inp" -scrdir="/scratch/" chk=000289514.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 000289514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 13 14 15 15 15 16 16 17 17 18 18 20 20 20 21 21 21 7 12 12 19 21 5 6 10 12 9 11 22 8 23 24 8 9 25 15 26 27 28 13 29 30 14 16 14 31 32 17 33 34 35 18 36 19 20 19 37 38 39 40 41 42 43 1.4632 1.3927 1.2031 1.3823 1.447 1.5593 1.5499 1.5299 1.5375 1.5493 1.5118 1.1222 1.5482 1.1036 1.1066 1.5502 1.535 1.1069 1.5265 1.1165 1.102 1.1104 1.5313 1.1083 1.1074 1.4146 1.399 1.5033 1.1189 1.1097 1.4049 1.0958 1.1002 1.0954 1.3971 1.0899 1.4174 1.4939 1.3962 1.0839 1.0993 1.1021 1.0982 1.0935 1.0938 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 19 5 5 5 6 6 10 4 4 4 9 9 11 4 4 4 8 8 23 1 1 1 8 8 9 6 6 6 7 7 15 5 5 5 7 7 27 4 4 4 13 13 29 5 5 14 1 1 2 10 10 10 14 14 31 11 11 13 8 8 8 33 33 34 11 11 18 14 14 19 16 16 19 3 3 17 17 17 17 38 38 39 3 3 3 41 41 42 1 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 13 13 13 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 20 20 20 21 21 21 21 21 21 12 21 6 10 12 10 12 12 9 11 22 11 22 22 8 23 24 23 24 24 8 9 25 9 25 25 7 15 26 15 26 26 7 27 28 27 28 28 13 29 30 29 30 30 14 16 16 2 4 4 14 31 32 31 32 32 13 17 17 33 34 35 34 35 35 18 36 36 19 20 20 19 37 37 17 18 18 38 39 40 39 40 40 41 42 43 42 43 43 113.2345 117.7481 108.3683 110.3282 109.4161 112.1314 105.0341 111.3834 108.0897 113.7979 106.86 112.9539 108.4449 106.3965 109.8602 110.2913 109.7727 110.4267 110.9615 105.452 108.6167 106.5653 102.2552 111.6205 113.4693 113.5335 108.4329 111.9284 108.9248 110.4802 108.0926 108.895 109.7062 110.8962 110.3731 111.0909 108.4097 106.2879 110.7379 110.3931 109.7509 109.4164 110.1133 106.3345 122.1208 118.3137 119.5062 116.8939 112.8947 130.1648 113.8355 109.2784 108.9944 108.2756 110.5854 105.5326 121.1342 120.1675 118.6898 111.7443 111.1577 111.7445 106.9967 107.3522 107.5976 121.457 120.1301 118.4128 118.5118 122.0454 119.4414 118.4587 119.8279 121.7134 113.4304 124.7102 121.8577 111.2667 111.8744 111.606 106.8179 108.0935 106.9289 110.3789 110.4216 101.7127 111.9591 110.9851 110.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 12 12 12 7 7 21 21 19 19 19 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 6 6 6 12 12 12 5 5 6 6 10 10 4 4 4 11 11 11 22 22 22 4 4 9 9 22 22 4 4 4 23 23 23 24 24 24 1 1 1 9 9 9 25 25 25 1 1 1 8 8 8 25 25 25 6 6 6 7 7 7 26 26 26 4 4 4 29 29 29 30 30 30 5 5 16 16 5 5 14 14 10 10 31 31 32 32 11 11 13 13 11 11 36 36 14 14 20 20 14 14 14 19 19 19 16 16 37 37 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 7 7 7 12 12 19 19 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 8 9 25 2 4 17 18 41 42 43 9 11 22 9 11 22 9 11 22 8 23 24 8 23 24 8 23 24 13 29 30 13 29 30 13 29 30 1 2 1 2 1 2 7 27 28 7 27 28 7 27 28 14 16 14 16 14 16 7 15 26 7 15 26 7 15 26 6 15 26 6 15 26 6 15 26 5 27 28 5 27 28 5 27 28 33 34 35 33 34 35 33 34 35 14 31 32 14 31 32 14 31 32 13 17 13 17 18 36 18 36 11 17 11 17 11 17 19 20 19 20 19 37 19 37 3 18 3 18 38 39 40 38 39 40 3 17 3 17 -61.9029 58.484 177.8839 -178.8412 3.3884 178.2792 -2.1871 63.1668 -61.1645 -178.982 -67.5776 166.0913 48.9604 169.3065 42.9753 -74.1555 46.4286 -79.9026 162.9666 56.4689 -65.4814 178.7479 178.488 56.5377 -59.233 -60.3947 177.6549 61.8842 -60.7657 177.9029 61.0124 178.3402 57.0088 -59.8817 60.9548 -60.3766 -177.2671 -58.5617 124.0405 57.5828 -119.815 179.1899 1.7921 12.2435 135.3291 -107.1532 139.0663 -97.8481 19.6697 -103.2613 19.8243 137.3421 -13.8401 168.9766 -137.573 45.2437 103.5593 -73.6239 6.5623 128.6856 -110.8459 128.432 -109.4448 11.0238 -115.0083 7.115 127.5835 54.2529 -68.7502 172.1923 -62.9492 174.0477 54.9902 167.235 44.2319 -74.8256 -66.5271 170.5022 54.0668 51.9076 -71.063 172.5016 -178.3101 58.7193 -57.7161 174.4104 -66.1294 54.0946 -64.645 54.8152 175.0391 53.9245 173.3847 -66.3913 48.6226 -72.5569 172.5814 170.5284 49.3489 -65.5128 -72.9425 165.878 51.0163 1.4604 -179.6163 178.6111 -2.4656 179.012 -0.8621 1.753 -178.121 -18.9343 162.1269 102.8025 -76.1363 -142.0289 39.0322 1.5547 -178.0163 -179.4959 0.9331 -0.1327 179.7675 179.7435 -0.3563 179.6345 0.0858 -0.7831 179.6682 59.2859 178.6806 -61.5511 -120.2812 -0.8865 118.8818 179.7031 -0.8006 -0.1951 179.3012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 13023 LenP2D= 42112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.75D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00336 0.00409 0.00556 0.00617 0.01026 0.01109 0.01214 0.01284 0.01468 0.01642 0.01718 0.01864 0.01955 0.02017 0.02113 0.02116 0.02125 0.02133 0.02910 0.03114 0.03225 0.03549 0.03777 0.03966 0.04307 0.04349 0.04805 0.04860 0.04957 0.05043 0.05275 0.05449 0.05529 0.05605 0.05764 0.06890 0.07027 0.07188 0.07252 0.07483 0.07701 0.07991 0.08312 0.08418 0.08555 0.08790 0.09600 0.09875 0.09957 0.10293 0.10592 0.11884 0.12037 0.13767 0.15549 0.15836 0.15929 0.15997 0.16000 0.16000 0.16003 0.16010 0.16015 0.16059 0.16091 0.16437 0.18627 0.19703 0.21150 0.22169 0.22686 0.24101 0.24469 0.24639 0.25051 0.25180 0.25337 0.25641 0.26350 0.26661 0.27719 0.28050 0.28484 0.28660 0.29468 0.29852 0.30704 0.31141 0.31371 0.31718 0.31972 0.32519 0.32576 0.32715 0.32795 0.32878 0.32977 0.33029 0.33092 0.33369 0.33481 0.33648 0.33686 0.33744 0.33941 0.33977 0.34175 0.34261 0.34394 0.34631 0.35011 0.35703 0.39036 0.39733 0.40190 0.41931 0.44060 0.45678 0.45998 0.47288 0.50109 0.95176 RFO step: Lambda=-7.85011192D-08. 1 2 0.00057737 0.00000044 0.00000037 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.84731 2.66561 2.35485 2.66569 2.76276 2.96643 2.95897 2.90682 2.90753 2.95770 2.89557 2.10146 2.95649 2.09122 2.09096 2.92972 2.90700 2.08322 2.91472 2.09544 2.08921 2.08720 2.91331 2.08997 2.09596 2.69568 2.67176 2.87946 2.09337 2.09044 2.69185 2.09024 2.08833 2.08888 2.66177 2.07182 2.68978 2.86915 2.67304 2.06685 2.08952 2.07794 2.09348 2.09368 2.09346 2.07921 1.96566 2.05339 1.87013 1.92428 1.92847 1.95316 1.83132 1.95299 1.89320 1.99134 1.82389 1.98764 1.88481 1.87289 1.93440 1.89165 1.90566 1.94005 1.92189 1.86859 1.89382 1.86966 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2.66573 2.76285 2.96640 2.95903 2.90682 2.90731 2.95772 2.89549 2.10147 2.95645 2.09121 2.09096 2.92991 2.90714 2.08326 2.91471 2.09543 2.08917 2.08719 2.91329 2.08997 2.09595 2.69563 2.67178 2.87952 2.09336 2.09044 2.69180 2.09023 2.08832 2.08888 2.66173 2.07181 2.68975 2.86923 2.67306 2.06684 2.08948 2.07793 2.09348 2.09367 2.09344 2.07921 1.96564 2.05347 1.87020 1.92431 1.92853 1.95314 1.83125 1.95293 1.89319 1.99130 1.82389 1.98761 1.88484 1.87295 1.93434 1.89166 1.90563 1.94008 1.92189 1.86863 1.89399 1.86988 1.81224 1.96155 1.95591 1.96074 1.87224 1.96447 1.91094 1.95681 1.85960 1.89662 1.90313 1.94704 1.92809 1.91496 1.89035 1.87939 1.96602 1.91680 1.87998 1.90744 1.91519 1.87618 2.13587 2.07425 2.07228 2.08618 1.96781 2.22730 1.98656 1.89547 1.90145 1.90560 1.91684 1.85309 2.10914 2.10301 2.07066 1.94511 1.92918 1.93483 1.88391 1.88209 1.88662 2.12523 2.08821 2.06974 2.07807 2.11428 2.09083 2.07777 2.08822 2.11719 2.02114 2.15221 2.10984 1.94139 1.93228 1.94340 1.89516 1.86606 1.88303 1.94564 1.94532 1.83504 1.91027 1.91281 1.91335 -1.10678 1.01511 3.09296 -3.13326 0.06954 3.12599 -0.01680 1.07816 -1.06206 -3.13379 -1.18031 2.86722 0.82702 2.97335 0.73769 -1.30251 0.80540 -1.43025 2.81273 0.98056 -1.15285 3.10054 3.09195 0.95854 -1.07126 -1.06993 3.07984 1.05004 -1.02520 3.12758 1.08928 -3.10494 1.04784 -0.99046 1.12861 -1.00179 -3.04009 -1.01856 2.19027 0.99175 -2.08260 3.11319 0.03884 0.23174 2.34955 -1.84379 2.46949 -1.69589 0.39396 -1.73542 0.38239 2.47224 -0.27096 2.91382 -2.45749 0.72729 1.74067 -1.35773 0.11393 2.27439 -1.89739 2.21885 -1.90388 0.20753 -1.99646 0.16400 2.27541 0.95212 -1.21302 2.99736 -1.11256 3.00549 0.93269 2.94302 0.77788 -1.29493 -1.16235 2.98361 0.93657 0.91648 -1.22074 3.01540 3.14153 1.00431 -1.04273 3.07872 -1.10946 0.98221 -1.09169 1.00331 3.09499 0.95914 3.05414 -1.13737 0.81521 -1.31134 2.96067 2.95089 0.82434 -1.18684 -1.27906 2.87757 0.86640 0.05498 -3.11670 -3.12975 -0.01825 3.10540 -0.03264 0.00540 -3.13264 -0.32064 2.85050 1.80030 -1.31175 -2.45765 0.71348 0.01979 -3.11808 3.13195 -0.00592 0.00570 -3.13884 -3.13942 -0.00077 3.13192 -0.00851 -0.01334 3.12942 0.91529 3.02412 -1.16423 -2.22256 -0.11373 1.98111 3.13875 -0.00410 0.00015 3.14048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000012 0.003362 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209287e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 13 14 15 15 15 16 16 17 17 18 18 20 20 20 21 21 21 7 12 12 19 21 5 6 10 12 9 11 22 8 23 24 8 9 25 15 26 27 28 13 29 30 14 16 14 31 32 17 33 34 35 18 36 19 20 19 37 38 39 40 41 42 43 1.5067 1.4106 1.2461 1.4106 1.462 1.5698 1.5658 1.5382 1.5386 1.5651 1.5323 1.112 1.5645 1.1066 1.1065 1.5503 1.5383 1.1024 1.5424 1.1089 1.1056 1.1045 1.5417 1.106 1.1091 1.4265 1.4138 1.5237 1.1078 1.1062 1.4245 1.1061 1.1051 1.1054 1.4085 1.0964 1.4234 1.5183 1.4145 1.0937 1.1057 1.0996 1.1078 1.1079 1.1078 1.1003 -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 = -0.0001|-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 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 7 19 5 5 5 6 6 10 4 4 4 9 9 11 4 4 4 8 8 23 1 1 1 8 8 9 6 6 6 7 7 15 5 5 5 7 7 27 4 4 4 13 13 29 5 5 14 1 1 2 10 10 10 14 14 31 11 11 13 8 8 8 33 33 34 11 11 18 14 14 19 16 16 19 3 3 17 17 17 17 38 38 39 3 3 3 41 41 42 1 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 13 13 13 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 20 20 20 21 21 21 21 21 21 12 21 6 10 12 10 12 12 9 11 22 11 22 22 8 23 24 23 24 24 8 9 25 9 25 25 7 15 26 15 26 26 7 27 28 27 28 28 13 29 30 29 30 30 14 16 16 2 4 4 14 31 32 31 32 32 13 17 17 33 34 35 34 35 35 18 36 36 19 20 20 19 37 37 17 18 18 38 39 40 39 40 40 41 42 43 42 43 43 112.6242 117.6508 107.1506 110.2533 110.4932 111.9079 104.927 111.8978 108.4723 114.0955 104.5013 113.8832 107.9915 107.3085 110.8327 108.3837 109.1863 111.1565 110.116 107.0624 108.5078 107.1235 103.8179 112.4056 112.0756 112.3485 107.2737 112.5573 109.484 112.1178 106.5515 108.6643 109.0431 111.556 110.4752 109.724 108.3089 107.672 112.6468 109.8254 107.7162 109.2873 109.731 107.4945 122.3742 118.8463 118.7343 119.5362 112.7494 127.6058 113.8231 108.6019 108.9471 109.1823 109.8292 106.1689 120.8444 120.4936 118.6402 111.4479 110.5363 110.8592 107.9365 107.8349 108.094 121.7656 119.6465 118.5876 119.0612 121.1388 119.7996 119.0475 119.6481 121.3041 115.8043 123.3076 120.8881 111.2335 110.7146 111.3535 108.577 106.9163 107.89 111.4802 111.4611 105.138 109.4515 109.5949 109.6224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 12 12 12 7 7 21 21 19 19 19 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 6 6 6 12 12 12 5 5 6 6 10 10 4 4 4 11 11 11 22 22 22 4 4 9 9 22 22 4 4 4 23 23 23 24 24 24 1 1 1 9 9 9 25 25 25 1 1 1 8 8 8 25 25 25 6 6 6 7 7 7 26 26 26 4 4 4 29 29 29 30 30 30 5 5 16 16 5 5 14 14 10 10 31 31 32 32 11 11 13 13 11 11 36 36 14 14 20 20 14 14 14 19 19 19 16 16 37 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 7 7 7 12 12 19 19 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 8 9 25 2 4 17 18 41 42 43 9 11 22 9 11 22 9 11 22 8 23 24 8 23 24 8 23 24 13 29 30 13 29 30 13 29 30 1 2 1 2 1 2 7 27 28 7 27 28 7 27 28 14 16 14 16 14 16 7 15 26 7 15 26 7 15 26 6 15 26 6 15 26 6 15 26 5 27 28 5 27 28 5 27 28 33 34 35 33 34 35 33 34 35 14 31 32 14 31 32 14 31 32 13 17 13 17 18 36 18 36 11 17 11 17 11 17 19 20 19 20 19 37 19 37 3 18 3 18 38 39 40 38 39 40 3 17 3 -63.4131 58.1693 177.2152 -179.5266 3.9775 179.1804 -0.8903 61.7144 -60.9164 -179.6124 -67.6268 164.275 47.383 170.3621 42.2639 -74.6282 46.1472 -81.951 161.157 56.1972 -66.0377 177.6656 177.1671 54.9322 -61.3645 -61.2838 176.4814 60.1846 -58.7353 179.2005 62.4162 -177.8903 60.0456 -56.7387 64.6661 -57.398 -174.1823 -58.3564 125.4923 56.8219 -119.3294 178.3776 2.2263 13.2838 134.6317 -105.6384 141.5023 -97.1498 22.5801 -99.426 21.9219 141.6518 -15.5277 166.9496 -140.811 41.6662 99.7294 -77.7933 6.4978 130.2863 -108.7463 127.1009 -109.1106 11.8568 -114.4224 9.3662 130.3335 54.5683 -69.4888 171.75 -63.7165 172.2264 53.4652 168.6193 44.5622 -74.199 -66.6007 170.9428 53.6642 52.497 -69.9595 172.7619 180.0164 57.56 -59.7186 176.3986 -63.5685 56.2767 -62.5439 57.489 177.3341 54.9632 174.9962 -65.1587 46.7092 -75.1332 169.6404 169.0767 47.2342 -67.9922 -73.2863 164.8712 49.6448 3.1564 -178.5659 -179.3182 -1.0405 177.9198 -1.8708 0.3058 -179.4848 -18.3758 163.3152 103.1448 -75.1642 -140.8232 40.8678 1.1281 -178.6578 179.4433 -0.3427 0.329 -179.8452 -179.8783 -0.0524 179.449 -0.4822 -0.7621 179.3067 52.5584 173.3781 -66.5906 -127.2259 -6.4063 113.6251 179.8354 -0.2388 0.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:15,20,21,16,18,13,10,9,6,8,17,14,11,5,19,7,12,4,2,3,1/CRV:4.3,5.3,11.3,12.3,13.3,15.3,17.3,19.1/rA:43OO1OCCCCCCCC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s5s7;s4;s5;s1s2s4;s10;s11s13;s8;s11;s14;s16;s3s17s18;s17;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.214264 0.000000 7.476474 6.840138 0.000000 2.443288 2.489442 6.482869 0.000000 2.930602 3.541301 5.682341 1.559300 0.000000 2.825709 3.439196 7.936483 1.549882 2.521248 0.000000 1.463213 3.487803 7.707610 2.570404 2.521999 2.513519 0.000000 2.447921 3.990858 8.546116 2.535634 2.918947 1.548204 1.550195 0.000000 2.403715 3.897693 6.448930 2.516386 1.549349 3.012440 1.534975 2.552008 0.000000 3.779551 2.915579 6.127838 1.529880 2.535628 2.555236 4.098671 3.910052 3.872186 0.000000 3.843490 3.899889 4.170673 2.572857 1.511847 3.884700 3.758077 4.399285 2.552092 2.891742 0.000000 1.392736 1.203079 6.774442 1.537480 2.527680 2.449939 2.385071 2.883184 2.799605 2.533694 3.240000 0.000000 4.290718 3.016951 4.840938 2.518863 2.995936 3.908587 4.824215 5.053867 4.310705 1.531345 2.541661 3.006799 0.000000 4.419813 3.702460 3.636168 2.919287 2.561494 4.399243 4.712364 5.240635 3.771090 2.542697 1.414646 3.442696 1.503250 0.000000 3.006685 4.498599 9.901944 3.702133 4.375756 2.548029 2.527720 1.526537 3.893901 4.949501 5.811523 3.634281 6.146591 6.532667 0.000000 4.716851 5.076581 3.702486 3.855888 2.499869 5.018811 4.425406 5.251988 2.967206 4.275625 1.399026 4.406494 3.817117 2.430639 6.699472 0.000000 5.609960 4.749702 2.340523 4.317880 3.844221 5.804062 5.957686 6.606637 4.904029 3.819370 2.443873 4.684551 2.502256 1.404914 7.901750 2.810191 0.000000 5.854098 5.901909 2.461344 5.005826 3.802440 6.288768 5.732404 6.613565 4.311223 5.150140 2.439062 5.444270 4.328470 2.825351 8.040107 1.397060 2.459132 0.000000 6.212771 5.743171 1.382346 5.169434 4.303510 6.598183 6.366173 7.174447 5.095973 4.948935 2.792682 5.536776 3.799021 2.425660 8.548284 2.400019 1.417386 1.396186 0.000000 6.565895 5.253275 2.701623 5.238813 5.097672 6.718230 7.120412 7.686823 6.228193 4.409091 3.828079 5.481275 2.919783 2.536304 8.875662 4.303506 1.493924 3.811638 2.514440 0.000000 8.365130 7.988520 1.446968 7.552649 6.551803 8.951620 8.463211 9.397389 7.107418 7.363875 5.077976 7.836293 6.166231 4.844720 10.785555 4.249512 3.677361 2.854525 2.422216 4.144461 0.000000 3.833762 4.499006 6.082511 2.169314 1.122246 2.621954 3.129463 3.090992 2.181782 2.865058 2.122026 3.460415 3.548546 3.140058 4.600668 2.852957 4.350305 4.140445 4.726656 5.601663 6.889824 0.000000 3.861116 4.397574 8.106402 2.192385 2.804608 1.103643 3.316168 2.192632 3.508833 2.785155 4.118548 3.432700 4.217847 4.654615 3.212077 5.178773 6.025583 6.437757 6.778027 6.951205 9.097107 2.442911 0.000000 3.181116 3.383931 8.621851 2.187924 3.491526 1.106573 3.231257 2.201636 3.985034 2.799249 4.728908 2.688556 4.206490 5.002460 2.547545 5.958144 6.386720 7.165498 7.328850 7.114639 9.725655 3.664314 1.758776 0.000000 2.013399 4.222675 8.409317 3.666843 3.516173 3.500022 1.106890 2.234960 2.222198 5.190680 4.639949 3.259790 5.849558 5.654062 2.715049 5.098213 6.819432 6.363426 7.101695 8.008474 9.050506 4.083958 4.273063 4.110862 0.000000 3.399110 5.002399 8.811392 3.205369 3.170213 2.182845 2.173648 1.116520 2.736574 4.495790 4.663016 3.843691 5.656158 5.670430 2.163522 5.323428 7.003497 6.718176 7.429152 8.183039 9.559932 2.991561 2.304369 2.972050 2.656740 0.000000 3.374199 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1.107821 4.906634 5.720006 6.824537 7.180547 8.631675 8.380564 7.424158 6.732555 4.857912 4.465611 3.372505 2.311644 10.089406 9.133255 9.610067 5.949877 5.374894 1.778413 1.784602 0.000000 8.800557 8.629123 2.133348 7.765772 6.610918 9.044740 8.652670 9.479487 7.191182 7.606388 5.191943 8.291816 6.545939 5.144132 10.967997 4.201819 4.114748 2.855106 2.786661 4.795473 1.107927 6.791474 9.004988 9.904577 9.246005 9.447708 7.280550 6.754691 8.591475 7.583704 7.011218 6.648360 11.409400 11.178326 11.603505 4.705665 2.341154 5.714556 4.329351 5.284086 0.000000 8.268059 8.081770 2.133023 7.686238 6.612307 9.070364 8.318808 9.376870 6.960044 7.689516 5.181689 7.874704 6.529863 5.135190 10.772234 4.196221 4.102620 2.855526 2.780662 4.775138 1.107812 7.066982 9.249167 9.879423 8.800578 9.491578 7.199377 6.282615 8.615774 7.921302 6.726653 6.810705 11.155622 10.848905 11.535592 4.702881 2.353286 5.427411 4.257633 5.577968 1.808923 0.000000 9.502890 8.989807 2.046499 8.578290 7.635290 9.996500 9.616791 10.525900 8.261124 8.271586 6.123051 8.894950 6.980259 5.739615 11.952466 5.344707 4.447003 3.942054 3.335045 4.631378 1.100272 7.984871 10.069123 10.743511 10.221817 10.650156 8.534481 7.708669 9.138303 8.398432 7.229871 6.975918 12.446494 12.014937 12.626351 6.013590 3.645452 5.410798 3.820958 5.233514 1.804367 1.804578 0.000000 0.7428944 0.1817919 0.1631321 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 14535 NPrTT= 73660 LenC2= 12956 LenP2D= 41776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.92D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.175093371492 -923.230639545837 -0.055546174346 -923.451239865542 -0.220600319705 -922.501930000848 0.949309864694 -923.481257438157 -0.979327437309 -923.580105703481 -0.098848265324 -923.581557513331 -0.001451809851 -923.581801754880 -0.000244241548 -923.581825727875 -0.000023972996 -923.581863588412 -0.000037860537 -923.581866948661 -0.000003360249 -923.581864763339 0.000002185322 -923.581868259858 -0.000003496519 -923.581868376815 -0.000000116957 -923.581868380313 -0.000000003498 -923.581868380509 -0.000000000196 -923.581868380545 -0.000000000036 -923.581868380555 -0.000000000010 -923.581868381 18 9.198923720882e+02 -5.693523966550e+03 2.079657076978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. 1.68631216e-01 -1.38865670e+00 -1.47924452e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 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 -0.006104586 -0.000498580 0.010540076 0.017834385 0.059044881 0.033408771 0.009442497 0.003050343 0.001997515 0.000771065 0.004982311 -0.004828104 -0.004444449 -0.001140951 -0.008752955 -0.001197013 0.001822594 -0.002473797 -0.001054741 -0.013062023 -0.006853694 -0.005436661 -0.009342483 -0.002849752 0.001911185 -0.012550739 0.005458570 -0.001441681 0.006061554 0.001482766 -0.002948070 0.001191239 -0.002310884 -0.009819895 -0.038835396 -0.028862591 0.000667657 0.014486944 0.005694870 -0.001345798 0.000917314 -0.002230914 -0.005580342 0.000861214 0.002639979 -0.000766321 -0.005805373 0.000462022 0.001876490 -0.008314330 0.000019845 0.001788745 -0.006047560 -0.000301175 -0.003358586 0.012837398 -0.000096219 0.010692600 0.007498092 0.003636667 0.006344922 0.012121205 0.001450872 -0.003358290 0.003626998 0.005428470 0.003649994 -0.000334536 -0.001673707 0.000015576 -0.000084083 0.002416365 0.000432902 -0.002100149 -0.007179369 0.000764014 0.001811550 0.005149673 -0.002620047 -0.001955765 -0.001000550 -0.002313598 0.001726436 -0.001926178 -0.000015581 -0.001146700 0.001083535 -0.000206971 -0.002949192 -0.000367253 -0.000422295 -0.000666961 -0.006908138 -0.000167221 -0.002164069 0.000950690 -0.003036038 -0.006175667 0.001790763 0.001399804 0.002754599 0.002151398 -0.003022497 0.002702093 -0.005389326 -0.002616028 -0.003515413 -0.000215755 0.004002135 -0.005587654 0.000335050 -0.003680359 0.003993179 0.001861576 -0.002003862 -0.001856409 -0.000747349 -0.002001758 0.004675187 -0.003664808 0.002248040 -0.007678281 -0.005245286 -0.000132697 -0.007700862 0.005127862 0.005253373 -0.006651954 0.000790471 0.059044881 0.008848984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.593854486612 -923.593869961898 -0.000015475287 -923.593869900908 0.000000060990 -923.593869999523 -0.000000098615 -923.593870005599 -0.000000006076 -923.593870006081 -0.000000000482 -923.593870006130 -0.000000000049 -923.593870006140 -0.000000000010 -923.593870006 8 9.189789000890e+02 -5.647708015872e+03 2.057286707401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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 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 -18.793880 -18.786344 -18.748727 -10.014989 -9.964415 -9.954081 -9.948360 -9.930414 -9.921380 -9.920236 -9.910151 -9.908389 -9.905370 -9.903784 -9.902725 -9.898739 -9.897931 -9.897158 -9.890190 -9.888789 -9.877448 -0.994500 -0.961239 -0.926688 -0.793770 -0.767540 -0.730919 -0.715394 -0.696239 -0.683701 -0.658138 -0.639968 -0.615614 -0.602450 -0.583470 -0.566227 -0.560617 -0.538121 -0.512545 -0.507165 -0.465673 -0.454463 -0.451844 -0.444477 -0.431277 -0.422378 -0.409561 -0.403646 -0.393112 -0.387689 -0.382473 -0.377039 -0.372272 -0.365726 -0.360956 -0.358485 -0.355063 -0.345605 -0.343953 -0.336630 -0.332175 -0.329026 -0.326035 -0.317403 -0.312868 -0.307027 -0.303139 -0.294972 -0.276468 -0.272199 -0.268935 -0.263914 -0.260191 -0.240894 -0.213327 -0.204227 -0.181479 -0.040043 -0.027391 -0.017368 0.044827 0.047710 0.071409 0.080067 0.085237 0.091408 0.095429 0.099354 0.104608 0.109358 0.112182 0.118000 0.126561 0.128892 0.138120 0.139631 0.145398 0.149249 0.152467 0.155203 0.159601 0.160590 0.166740 0.169941 0.172834 0.176708 0.186723 0.189844 0.196132 0.197827 0.202626 0.205066 0.209348 0.219816 0.223397 0.226190 0.235947 0.237722 0.243805 0.248472 0.259931 0.262937 0.269412 0.277980 0.286826 0.289459 0.292962 0.299026 0.303280 0.303932 0.316263 0.323207 0.329185 0.338181 0.338775 0.344101 0.348714 0.352267 0.360666 0.372438 0.382589 0.384981 0.387300 0.395210 0.400012 0.411834 0.412037 0.415385 0.420554 0.423119 0.427529 0.440169 0.455444 0.459333 0.467324 0.474759 0.478083 0.479655 0.497382 0.505432 0.520606 0.523351 0.529614 0.551732 0.555126 0.559526 0.578168 0.594339 0.605447 0.609315 0.626737 0.632979 0.645162 0.663360 0.682209 0.698422 0.737229 0.743327 0.766959 0.785801 0.799157 0.811456 0.814989 0.838121 0.855456 0.863176 0.872507 0.887349 0.895896 0.912808 0.920898 0.939428 0.947247 0.954917 0.979597 0.981257 0.991234 1.009789 1.021505 1.029374 1.037304 1.049591 1.057262 1.062488 1.079551 1.083954 1.097748 1.113784 1.127619 1.139769 1.141662 1.164183 1.167742 1.183228 1.195301 1.202085 1.218265 1.222867 1.233641 1.259492 1.283997 1.302983 1.319727 1.332397 1.387712 1.404623 1.459489 1.511064 1.551883 1.613990 1.690004 1.802796 1.837047 22.331086 22.451580 22.516155 22.522206 22.572818 22.588675 22.600567 22.620350 22.638438 22.649472 22.666807 22.674401 22.694428 22.722933 22.727104 22.744272 22.771824 22.844762 41.528635 41.566984 41.589882 29.115093 29.116498 29.116688 15.955537 15.958399 15.955692 15.958341 15.956803 15.957054 15.958351 15.956417 15.955858 15.953861 15.954061 15.953582 15.953960 15.953892 15.956582 15.956463 15.955839 15.955636 2.454889 2.532997 2.713900 1.431028 1.514489 1.494561 1.437342 1.535585 1.544139 1.554893 1.565459 1.477433 1.567156 1.495505 1.626233 1.357252 1.548817 1.475272 1.537204 1.377934 1.345768 1.151830 1.293190 1.267913 1.444206 1.144633 1.186143 1.333995 1.183684 1.378463 1.279249 1.469652 1.486581 1.143027 1.262167 1.446851 1.434584 1.389373 1.239102 1.475596 1.301305 1.267576 1.476201 1.201522 1.287755 1.314382 1.376687 1.857738 1.962964 1.575916 1.647902 1.590601 2.284923 2.139690 1.384682 1.666906 2.109758 1.592408 1.618067 1.874828 1.936672 1.451788 1.168556 1.301629 1.174041 1.278508 1.266138 1.534395 1.371599 1.508481 1.174628 1.318211 1.163498 1.233720 1.477101 1.221755 1.151513 1.470673 1.257184 1.269797 1.363497 1.283743 1.182169 1.436750 1.337020 1.408612 1.426466 1.584431 1.331173 1.279558 1.318826 1.526274 1.519312 1.540976 1.212245 1.293593 1.407050 1.510014 1.610200 1.383802 1.816267 1.369563 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0.24737 1.17451 0.81386 0.74465 0.61201 0.91440 0.79220 0.81907 0.06326 0.08457 0.10239 1.17433 0.81412 0.72346 0.55454 0.86723 0.87696 0.87239 -0.01549 0.11010 0.05407 1.17427 0.81412 0.72228 0.65424 0.86975 0.88930 0.91295 0.10053 0.16710 0.22261 1.17426 0.81413 0.71818 0.68454 0.87868 0.89068 0.90055 0.11575 0.16553 0.19910 1.17433 0.81378 0.74565 0.44840 0.88683 0.91765 0.79708 -0.07824 -0.16548 0.19470 1.17463 0.81381 0.79735 0.26008 0.74054 0.79791 0.89693 0.14806 0.04267 0.14712 1.17421 0.81413 0.71716 0.68126 0.87182 0.88976 0.92995 0.10494 0.16302 0.22520 1.17438 0.81370 0.74804 0.47612 0.90793 0.90381 0.77029 -0.11110 -0.03085 0.19498 1.17424 0.81428 0.72401 0.71642 0.86504 0.92214 0.92215 0.14938 0.24152 0.22555 1.17434 0.81398 0.74610 0.57181 0.91577 0.93300 0.77719 0.03737 0.16228 0.26233 1.17434 0.81384 0.74707 0.43924 0.91009 0.89151 0.79368 -0.09723 -0.05748 0.22565 1.17429 0.81406 0.74256 0.54176 0.92148 0.91351 0.80932 0.09480 0.11793 0.29264 1.17445 0.81384 0.77007 0.36791 0.75312 0.96207 0.81724 -0.01869 -0.00811 0.20366 1.17417 0.81429 0.72044 0.73514 0.94058 0.87998 0.91728 0.24882 0.18158 0.22281 1.17435 0.81431 0.74813 0.68454 0.87502 0.79825 0.96119 0.17575 0.11434 0.18820 0.51423 0.25101 0.51429 0.24974 0.51359 0.23853 0.51783 0.23966 0.51664 0.26491 0.51357 0.27609 0.51094 0.22559 0.51192 0.25868 0.51310 0.28241 0.50689 0.21146 0.51423 0.26681 0.51109 0.27577 0.50813 0.24929 0.51076 0.27092 0.51942 0.24816 0.51638 0.24649 0.50921 0.25896 0.50812 0.21755 0.50809 0.26845 0.51200 0.27021 0.51176 0.26797 0.51328 0.24452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O 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 -0.213833 -0.218002 -0.276033 0.192959 -0.223043 -0.592977 -0.120926 -0.031714 -0.527137 -0.541384 0.265302 0.180914 -0.571454 0.152684 -0.754736 -0.394183 0.159287 -0.422354 0.164436 -0.835097 -0.534076 0.234767 0.235970 0.247878 0.242508 0.218451 0.210340 0.263474 0.229401 0.204486 0.281649 0.218961 0.213135 0.242583 0.218324 0.232418 0.237132 0.231830 0.274331 0.223459 0.217796 0.220268 0.242206 0.00000 1.15184104e-01 -1.51658901e+00 -1.57595585e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2928 -3.8548 -4.0057 5.5669 -109.6221 -117.2450 -133.5065 -0.6390 11.4951 -6.1015 10.5024 2.8795 -13.3819 -0.6390 11.4951 -6.1015 63.5226 -17.7289 -6.8799 19.6791 -64.1367 -6.7162 12.4408 -7.3252 -4.7718 6.2297 -6300.9426 -1485.8952 -624.7014 -252.8548 71.1906 3.1108 -15.3430 4.0222 -11.3754 -1296.4660 -1314.1571 -367.6759 -41.2605 -1.0485 20.5055 0 -923.59387 8.176E-9 3.075E-5 7.8082852,2.1408608,-9.949146,-0.4750722,8.5463281,-4.5363472 C01 [X(C18H22O3)] 0.1151841 -1.516589 -1.5759558 @ -0.000072759 -0.000170324 -0.000040012 -0.000007919 -0.000026372 0.000008407 0.000020831 -0.000000997 -0.000022375 0.000014651 -0.000005041 0.000076290 0.000025929 -0.000004235 -0.000001987 -0.000032267 0.000000204 -0.000022239 0.000009357 0.000121223 0.000136683 -0.000005485 0.000011119 -0.000037539 0.000016974 -0.000026734 -0.000035670 0.000001548 0.000010885 -0.000008638 -0.000020477 0.000018494 0.000003326 0.000073469 0.000094614 -0.000112830 -0.000006637 0.000010598 0.000009308 0.000003915 -0.000022603 0.000002124 -0.000007172 0.000003786 -0.000005283 0.000022472 -0.000002467 -0.000005823 -0.000017966 -0.000027678 0.000006721 -0.000011753 -0.000010744 -0.000003640 -0.000037111 0.000008383 0.000007756 0.000027313 0.000027901 0.000017126 0.000014374 -0.000016176 0.000025548 -0.000000162 0.000007239 -0.000005907 0.000002589 0.000011137 0.000005297 0.000006158 0.000006774 0.000005655 -0.000006723 -0.000013588 -0.000017290 0.000005647 0.000001619 -0.000003876 -0.000008828 0.000012782 -0.000007401 -0.000002370 0.000007317 -0.000005469 0.000001385 0.000001930 0.000012219 0.000003100 0.000005768 0.000010653 0.000002476 -0.000007346 0.000010687 0.000002299 -0.000001343 0.000003973 0.000002442 0.000008635 -0.000012506 0.000003535 0.000000808 -0.000007855 0.000005516 0.000005143 -0.000004370 -0.000001772 0.000003669 -0.000005342 -0.000008826 0.000000808 -0.000005331 -0.000002917 -0.000009756 0.000006425 -0.000006657 -0.000011307 0.000010312 -0.000002380 -0.000009407 0.000014575 -0.000000080 0.000001773 0.000003482 -0.000005708 -0.000006196 -0.000010202 -0.000000008 -0.000010296 0.000005018 264.19079999999985 AuxInfo=1/0/N:15,20,21,16,18,13,10,9,6,8,17,14,11,5,19,7,12,4,2,3,1/CRV:4.3,5.3,11.3,12.3,13.3,15.3,17.3,19.1/rA:43OO1OCCCCCCCC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s5s7;s4;s5;s1s2s4;s10;s11s13;s8;s11;s14;s16;s3s17s18;s17;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000289514 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:15,20,21,16,18,13,10,9,6,8,17,14,11,5,19,7,12,4,2,3,1/CRV:4.3,5.3,11.3,12.3,13.3,15.3,17.3,19.1/rA:43OO1OCCCCCCCC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s5s7;s4;s5;s1s2s4;s10;s11s13;s8;s11;s14;s16;s3s17s18;s17;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19420.inp" -scrdir="/scratch/" chk=000289514-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 000289514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000033 0.010521 0.002446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.299501e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1747.8485300591 254 592 254 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:15,20,21,16,18,13,10,9,6,8,17,14,11,5,19,7,12,4,2,3,1/CRV:4.3,5.3,11.3,12.3,13.3,15.3,17.3,19.1/rA:43OO1OCCCCCCCC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s5s7;s4;s5;s1s2s4;s10;s11s13;s8;s11;s14;s16;s3s17s18;s17;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296879 0.000000 7.686386 7.058184 0.000000 2.456736 2.502017 6.601503 0.000000 2.963677 3.596781 5.780280 1.569769 0.000000 2.830970 3.468384 8.045904 1.565817 2.523013 0.000000 1.506732 3.592891 7.862765 2.587167 2.527303 2.508322 0.000000 2.481293 4.081651 8.683645 2.577190 2.937759 1.564505 1.550340 0.000000 2.449805 3.997280 6.576550 2.543774 1.565145 3.023126 1.538317 2.566719 0.000000 3.808494 2.906573 6.233521 1.538223 2.549916 2.572015 4.124983 3.951272 3.906528 0.000000 3.926521 3.991991 4.248668 2.603078 1.532272 3.909487 3.806417 4.447531 2.596053 2.914174 0.000000 1.410582 1.246132 6.961362 1.538596 2.553936 2.461748 2.427998 2.932988 2.845861 2.549264 3.308144 0.000000 4.403801 3.104148 4.935370 2.563019 3.029060 3.955112 4.912138 5.138694 4.384592 1.541659 2.566229 3.105592 0.000000 4.545274 3.824523 3.711447 2.967122 2.592964 4.442199 4.798299 5.317632 3.841332 2.568301 1.426491 3.551590 1.523744 0.000000 3.075918 4.637444 10.093074 3.771870 4.420366 2.584192 2.565779 1.542403 3.933919 5.022276 5.895235 3.725744 6.280245 6.656825 0.000000 4.795157 5.173300 3.750168 3.898357 2.537157 5.057778 4.470495 5.303506 3.007551 4.318312 1.413833 4.472225 3.850858 2.443965 6.780209 0.000000 5.770688 4.906747 2.400804 4.385617 3.895741 5.866059 6.072108 6.704835 4.996541 3.864464 2.475119 4.822351 2.536059 1.424467 8.052642 2.829139 0.000000 5.968965 6.028330 2.486387 5.061468 3.850556 6.338904 5.807648 6.683251 4.375552 5.199610 2.465707 5.539744 4.365151 2.841647 8.146066 1.408547 2.468606 0.000000 6.376731 5.905735 1.410623 5.247017 4.370973 6.669422 6.485249 7.277417 5.197075 5.007785 2.839866 5.674577 3.842492 2.454552 8.698259 2.433026 1.423371 1.414513 0.000000 6.747727 5.416353 2.792412 5.307396 5.156226 6.781795 7.256492 7.797629 6.339788 4.442278 3.872816 5.632212 2.940189 2.563414 9.046082 4.347235 1.518290 3.852463 2.545421 0.000000 8.552048 8.198872 1.461989 7.653430 6.628675 9.038652 8.588836 9.504554 7.205026 7.460507 5.138670 8.003886 6.257765 4.911789 10.943297 4.276070 3.738294 2.868146 2.457933 4.253064 0.000000 3.826165 4.509276 6.179184 2.138938 1.112047 2.559737 3.089933 3.045652 2.182094 2.843552 2.144391 3.445351 3.542429 3.148295 4.568529 2.929690 4.384741 4.216691 4.797359 5.630545 6.974205 0.000000 3.869469 4.401317 8.142101 2.183886 2.779711 1.106625 3.313155 2.218562 3.509139 2.758858 4.095518 3.430889 4.195219 4.629045 3.253855 5.182981 6.012582 6.439740 6.782693 6.929541 9.114688 2.356614 0.000000 3.155759 3.379866 8.747401 2.194284 3.492530 1.106489 3.213878 2.205159 3.988209 2.822464 4.757889 2.677051 4.265000 5.056645 2.573517 5.998311 6.462682 7.220534 7.409700 7.193748 9.829435 3.606877 1.779743 0.000000 2.068560 4.354176 8.573419 3.681549 3.512443 3.488393 1.102395 2.214381 2.207111 5.217059 4.684358 3.312696 5.946235 5.745371 2.735741 5.133240 6.944420 6.436706 7.228534 8.164924 9.181825 4.034398 4.262695 4.090319 0.000000 3.416722 5.072595 8.883638 3.228619 3.159084 2.198756 2.147695 1.108860 2.714352 4.517878 4.667431 3.872446 5.699128 5.696671 2.168699 5.333541 7.044100 6.738468 7.475342 8.235000 9.598807 2.930975 2.343638 2.989485 2.604407 0.000000 3.415042 5.083822 6.979947 3.394071 2.223386 3.568878 2.176378 2.894287 1.105560 4.687772 3.177398 3.902990 5.223637 4.548891 4.246237 3.242610 5.619969 4.607177 5.627639 7.041572 7.446728 2.348733 3.805601 4.610330 2.532978 2.599917 0.000000 2.609124 4.039145 6.127022 3.180413 2.208848 3.947325 2.157276 3.502494 1.104501 4.430246 2.640269 3.087651 4.570054 3.830018 4.718304 2.753785 4.780653 3.961518 4.820441 6.137492 6.664863 3.028671 4.526693 4.818031 2.524169 3.749634 1.784253 0.000000 4.084253 2.812575 7.092089 2.177901 3.514402 2.814480 4.615883 4.272109 4.710611 1.105967 3.971051 2.775932 2.173991 3.500405 5.049215 5.383617 4.692912 6.232339 5.937238 5.011613 8.381818 3.811189 3.094247 2.612902 5.668985 4.973860 5.538897 5.238315 0.000000 4.598902 3.990876 6.402448 2.152825 2.774246 2.755818 4.602332 4.189529 4.243118 1.109136 3.164558 3.486498 2.182074 2.933391 5.336093 4.457175 4.143337 5.332386 5.195135 4.748807 7.584031 2.620680 2.479061 3.120348 5.702081 4.517155 4.809183 4.912915 1.786296 0.000000 4.209948 2.471430 5.226018 2.922246 3.594591 4.340329 5.036638 5.419180 4.703731 2.166424 3.168143 2.888290 1.107763 2.158281 6.398526 4.387980 2.931751 4.833412 4.234896 3.092699 6.563828 4.318965 4.808398 4.485329 5.995039 6.139020 5.671739 4.723678 2.410964 3.075547 0.000000 5.473972 4.022396 4.976807 3.499705 3.957535 4.731273 5.955017 6.043689 5.399999 2.169768 3.387869 4.139700 1.106213 2.165426 7.160000 4.551594 2.709914 4.849563 4.092054 2.628275 6.373074 4.272402 4.796790 4.947896 7.009169 6.549671 6.165803 5.618136 2.549759 2.438646 1.770123 0.000000 3.557676 5.423470 10.666885 4.635469 5.034939 3.550168 2.857103 2.202305 4.233982 5.989165 6.495369 4.491536 7.171580 7.395081 1.106109 7.210317 8.756202 8.589562 9.272755 9.836598 11.410268 5.182488 4.153919 3.667843 2.590477 2.493914 4.368232 4.927369 6.094601 6.297119 7.274234 8.099923 0.000000 2.734047 4.036963 10.125473 3.796464 4.695737 2.868691 2.802720 2.190007 4.272320 4.967896 6.057174 3.358800 6.136591 6.654727 1.105098 7.032981 8.024927 8.336561 8.764956 8.902482 11.044846 5.050614 3.753209 2.560084 2.978883 3.092181 4.810584 4.890812 4.830890 5.476610 6.069597 7.028187 1.788184 0.000000 4.033882 5.289577 10.728696 4.251958 5.008879 2.815925 3.527422 2.194326 4.751968 5.287474 6.509195 4.439565 6.685606 7.193871 1.105390 7.461249 8.614275 8.829336 9.331947 9.543421 11.626352 4.964975 3.202382 2.584660 3.789756 2.550864 4.980451 5.636726 5.196999 5.442796 6.884779 7.453424 1.787266 1.789387 0.000000 4.838021 5.675582 4.639273 4.246555 2.723625 5.156635 4.224263 5.102698 2.691366 4.948294 2.175867 4.810868 4.738220 3.440325 6.566817 1.096359 3.925445 2.159602 3.420674 5.443460 4.915833 2.971569 5.262558 6.179987 4.719845 4.966576 2.590496 2.452322 6.008512 5.030954 5.268464 5.501331 6.847595 6.938764 7.278298 0.000000 6.750821 6.997130 2.768224 6.024565 4.705860 7.224853 6.479755 7.421479 5.000048 6.256939 3.448289 6.470494 5.458821 3.935238 8.883376 2.168965 3.465752 1.093731 2.191980 4.736067 2.551853 4.998341 7.301880 8.155349 6.984717 7.380310 5.056204 4.503415 7.302437 6.347917 5.906370 5.924062 9.228731 9.126926 9.596482 2.474224 0.000000 6.435951 4.830173 3.630982 5.204510 5.321054 6.696658 7.159853 7.725985 6.438298 4.333028 4.196954 5.272889 2.805013 2.841093 8.847670 4.858058 2.178042 4.530900 3.320337 1.105726 5.060113 5.936872 6.985522 6.970995 8.051946 8.299501 7.268618 6.200332 4.710460 4.854287 2.565021 2.574371 9.662224 8.572666 9.365185 5.935180 5.453334 0.000000 7.624174 6.349183 2.284271 6.318747 6.032591 7.811666 8.120818 8.758067 7.118643 5.525422 4.639309 6.585354 4.023800 3.467783 10.031937 4.836432 2.166883 4.037163 2.625777 1.099601 3.660276 6.505187 7.956419 8.260368 8.974727 9.162473 7.768764 6.806395 6.108859 5.805773 4.112502 3.713959 10.780383 9.891389 10.568397 5.908690 4.731164 1.790655 0.000000 7.214874 5.822171 3.482759 5.465787 5.423468 6.821164 7.651687 7.987360 6.769830 4.360891 4.273600 6.002940 3.001425 2.935636 9.231678 4.871793 2.181140 4.480702 3.243986 1.107821 4.906633 5.720006 6.824537 7.180548 8.631675 8.380564 7.424158 6.732555 4.857911 4.465611 3.372505 2.311644 10.089406 9.133255 9.610067 5.949878 5.374894 1.778413 1.784601 0.000000 8.800556 8.629123 2.133347 7.765772 6.610918 9.044740 8.652671 9.479487 7.191183 7.606388 5.191943 8.291816 6.545939 5.144132 10.967997 4.201820 4.114748 2.855106 2.786661 4.795473 1.107926 6.791474 9.004988 9.904578 9.246005 9.447709 7.280550 6.754691 8.591475 7.583704 7.011219 6.648360 11.409400 11.178326 11.603505 4.705666 2.341154 5.714556 4.329351 5.284086 0.000000 8.268059 8.081770 2.133024 7.686238 6.612306 9.070364 8.318808 9.376870 6.960044 7.689515 5.181689 7.874703 6.529862 5.135190 10.772233 4.196221 4.102620 2.855525 2.780662 4.775139 1.107812 7.066982 9.249166 9.879423 8.800577 9.491578 7.199376 6.282615 8.615774 7.921302 6.726653 6.810705 11.155621 10.848905 11.535591 4.702881 2.353286 5.427412 4.257634 5.577968 1.808922 0.000000 9.502891 8.989807 2.046499 8.578290 7.635290 9.996500 9.616792 10.525901 8.261124 8.271586 6.123052 8.894951 6.980259 5.739616 11.952466 5.344707 4.447004 3.942054 3.335045 4.631379 1.100272 7.984871 10.069123 10.743512 10.221817 10.650156 8.534482 7.708669 9.138303 8.398433 7.229871 6.975918 12.446494 12.014937 12.626351 6.013591 3.645452 5.410798 3.820959 5.233514 1.804367 1.804579 0.000000 C18H22O3 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 0 264.19079999999985 AuxInfo=1/0/N:15,20,21,16,18,13,10,9,6,8,17,14,11,5,19,7,12,4,2,3,1/CRV:4.3,5.3,11.3,12.3,13.3,15.3,17.3,19.1/rA:43OO1OCCCCCCCC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s6s7;s5s7;s4;s5;s1s2s4;s10;s11s13;s8;s11;s14;s16;s3s17s18;s17;s3;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s13;s15;s15;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7428944 0.1817919 0.1631321 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= 14535 NPrTT= 73660 LenC2= 12956 LenP2D= 41776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.92D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.201916963813 -923.212884840210 -0.010967876397 -923.422180009242 -0.209295169032 -922.738592673879 0.683587335363 -923.536070230650 -0.797477556771 -923.590171734861 -0.054101504211 -923.593629673706 -0.003457938846 -923.593816587188 -0.000186913481 -923.593840662179 -0.000024074991 -923.593863089982 -0.000022427804 -923.593866372321 -0.000003282339 -923.593863539967 0.000002832354 -923.593867714140 -0.000004174173 -923.593867876768 -0.000000162628 -923.593867879853 -0.000000003085 -923.593867879992 -0.000000000139 -923.593867880077 -0.000000000085 -923.593867880087 -0.000000000010 -923.593867880 18 9.189789189581e+02 -5.647708036800e+03 2.057286719903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652496 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= 800000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.32D+02 1.08D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.14D+02 2.74D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 2.46D-01 4.40D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.13D-05 6.80D-04. 74 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 8.13D-09 6.52D-06. 5 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 8.50D-13 7.62D-08. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.36D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 598 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.386 2.627 196.387 10.514 1.348 133.012 385.878 15.894 390.562 22.965 17.535 242.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6758.500S 2018-04-13T11:49:45.000+02:00 -18.79388 -18.78635 -18.74873 -10.01499 -9.96441 -9.95408 -9.94836 -9.93041 -9.92138 -9.92023 -9.91015 -9.90839 -9.90537 -9.90378 -9.90273 -9.89874 -9.89793 -9.89716 -9.89019 -9.88879 -9.87745 -0.99450 -0.96124 -0.92669 -0.79377 -0.76754 -0.73092 -0.71539 -0.69624 -0.68370 -0.65814 -0.63997 -0.61561 -0.60245 -0.58347 -0.56623 -0.56062 -0.53812 -0.51255 -0.50717 -0.46567 -0.45446 -0.45184 -0.44448 -0.43128 -0.42238 -0.40956 -0.40365 -0.39311 -0.38769 -0.38247 -0.37704 -0.37227 -0.36573 -0.36096 -0.35849 -0.35506 -0.34560 -0.34395 -0.33663 -0.33217 -0.32903 -0.32603 -0.31740 -0.31287 -0.30703 -0.30314 -0.29497 -0.27647 -0.27220 -0.26893 -0.26391 -0.26019 -0.24089 -0.21333 -0.20423 -0.18148 -0.04004 -0.02739 -0.01737 0.04483 0.04771 0.07141 0.08007 0.08524 0.09141 0.09543 0.09935 0.10461 0.10936 0.11218 0.11800 0.12656 0.12889 0.13812 0.13963 0.14540 0.14925 0.15247 0.15520 0.15960 0.16059 0.16674 0.16994 0.17283 0.17671 0.18672 0.18985 0.19613 0.19783 0.20263 0.20507 0.20935 0.21982 0.22340 0.22619 0.23595 0.23772 0.24380 0.24847 0.25993 0.26294 0.26941 0.27798 0.28683 0.28946 0.29296 0.29903 0.30328 0.30393 0.31626 0.32321 0.32919 0.33818 0.33878 0.34410 0.34872 0.35227 0.36067 0.37244 0.38259 0.38498 0.38730 0.39521 0.40001 0.41184 0.41204 0.41539 0.42055 0.42312 0.42753 0.44017 0.45545 0.45934 0.46732 0.47476 0.47808 0.47966 0.49738 0.50543 0.52061 0.52335 0.52961 0.55174 0.55513 0.55953 0.57817 0.59434 0.60544 0.60932 0.62674 0.63298 0.64516 0.66336 0.68221 0.69842 0.73723 0.74333 0.76696 0.78580 0.79916 0.81146 0.81499 0.83812 0.85546 0.86318 0.87251 0.88735 0.89590 0.91281 0.92090 0.93943 0.94725 0.95492 0.97960 0.98126 0.99124 1.00979 1.02150 1.02937 1.03730 1.04959 1.05726 1.06249 1.07955 1.08395 1.09775 1.11378 1.12762 1.13977 1.14167 1.16418 1.16774 1.18323 1.19530 1.20209 1.21826 1.22287 1.23364 1.25949 1.28400 1.30299 1.31973 1.33240 1.38771 1.40462 1.45949 1.51107 1.55189 1.61399 1.69001 1.80279 1.83705 22.33109 22.45158 22.51616 22.52221 22.57282 22.58868 22.60057 22.62035 22.63844 22.64947 22.66681 22.67440 22.69443 22.72293 22.72711 22.74427 22.77182 22.84476 41.52864 41.56698 41.58988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O 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 -0.213837 -0.218007 -0.276039 0.193027 -0.223043 -0.593016 -0.120922 -0.031687 -0.527172 -0.541387 0.265323 0.180909 -0.571451 0.152654 -0.754738 -0.394179 0.159292 -0.422375 0.164449 -0.835106 -0.534073 0.234759 0.235972 0.247881 0.242509 0.218445 0.210349 0.263480 0.229397 0.204483 0.281646 0.218964 0.213133 0.242581 0.218323 0.232421 0.237137 0.231831 0.274334 0.223461 0.217795 0.220269 0.242206 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 O O O C C C C C C C C C C C C C C C C C C -0.213837 -0.218007 -0.276039 0.193027 0.011716 -0.109163 0.121587 0.186758 -0.053343 -0.107506 0.265323 0.180909 -0.070841 0.152654 -0.080700 -0.161758 0.159292 -0.185238 0.164449 -0.105480 0.146196 0.00000 9.64749462e-02 -1.50502738e+00 -1.58823161e+00 2.57386036e+02 2.62714243e+00 1.96386651e+02 1.05138511e+01 1.34756328e+00 1.33011525e+02 -10.5183 -7.6659 -0.0004 0.0002 0.0004 9.4264 33.1653 63.6601 69.1316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9937 63.6500 69.1273 89.8472 115.4807 126.9418 144.0651 173.7925 193.6843 217.0302 224.9282 238.1666 247.5905 262.8451 271.8937 288.1368 310.5751 331.4863 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