Gaussian 09 GINC-KIMIK2035 CBGUSER 000289904 EM64L-G09RevD.01 13-Apr-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 246.19869999999986 0 1 AuxInfo=1/0/N:17,14,12,13,20,18,19,9,11,15,16,6,7,10,8,3,4,5,2,1/E:(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.3/rA:45ONCCCCCC3CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s2;s7;s9;s11s12;s10;s8;s8;s14;s15;s16;s18s19;s3;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23984.inp" -scrdir="/scratch/" chk=000289904.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289904 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 2 4 5 10 4 5 6 21 7 22 8 23 9 24 25 11 26 27 15 16 12 28 29 14 30 31 13 32 33 13 34 35 17 36 37 18 38 19 39 40 41 42 20 43 20 44 45 1.4369 1.4659 1.5168 1.4983 1.5467 1.5562 1.532 1.1174 1.5306 1.1114 1.5101 1.1195 1.5389 1.1094 1.1071 1.536 1.1083 1.1078 1.4034 1.4029 1.5013 1.1094 1.1109 1.5382 1.1111 1.1117 1.5011 1.1106 1.1087 1.3377 1.0909 1.0908 1.5249 1.1083 1.1097 1.3977 1.0878 1.397 1.0922 1.0959 1.0958 1.0963 1.3982 1.0884 1.3987 1.0887 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 5 4 4 4 5 5 6 1 1 1 3 3 7 2 2 2 3 3 8 3 3 3 9 9 24 4 4 4 11 11 26 5 5 15 6 6 6 12 12 28 2 2 2 14 14 30 7 7 7 13 13 32 9 9 13 11 11 12 10 10 10 17 17 36 8 8 18 8 8 19 14 14 14 40 40 41 15 15 20 16 16 20 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 4 5 10 10 5 6 21 6 21 21 3 7 22 7 22 22 3 8 23 8 23 23 9 24 25 24 25 25 11 26 27 26 27 27 15 16 16 12 28 29 28 29 29 14 30 31 30 31 31 13 32 33 32 33 33 13 34 34 12 35 35 17 36 37 36 37 37 18 38 38 19 39 39 40 41 42 41 42 42 20 43 43 20 44 44 19 45 45 108.4037 104.5687 104.3189 112.6517 103.2836 113.1049 109.6736 112.9302 108.7289 108.9378 106.701 107.9416 102.5141 114.551 112.8837 111.2936 102.694 109.9854 111.9114 112.3484 109.6872 110.0519 112.5325 108.9899 110.6627 108.692 109.8061 105.9186 112.3561 109.5613 108.6798 110.3445 110.4451 105.1936 119.1243 121.2368 119.6308 113.0422 108.8936 109.7136 109.5012 110.1868 105.1974 108.4259 112.5734 107.8548 110.0075 110.2879 107.6672 111.8443 109.6329 109.2872 110.3965 110.0855 105.3883 125.3598 114.2893 120.3508 124.8805 114.4652 120.6413 111.3031 109.6555 109.2464 110.4489 110.5343 105.4838 120.0513 120.3354 119.6132 120.0783 119.5604 120.3572 111.7498 111.7977 110.9066 107.5983 107.2503 107.3012 120.2096 119.825 119.9653 120.2176 119.8084 119.974 119.8118 120.0981 120.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 2 1 1 1 10 10 10 1 1 1 5 5 5 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 1 1 1 3 3 3 22 22 22 2 2 3 3 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 16 16 5 5 15 15 6 6 28 28 29 29 2 2 2 30 30 30 31 31 31 7 7 32 32 33 33 9 9 34 34 10 10 10 36 36 36 37 37 37 8 8 38 38 8 8 39 39 15 15 43 43 16 16 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 2 2 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 10 3 7 22 3 8 23 3 8 23 14 30 31 14 30 31 1 7 22 1 7 22 1 7 22 2 8 23 2 8 23 2 8 23 9 24 25 9 24 25 9 24 25 11 26 27 11 26 27 11 26 27 15 16 15 16 15 16 12 28 29 12 28 29 12 28 29 13 32 33 13 32 33 13 32 33 18 38 18 38 19 39 19 39 13 34 13 34 13 34 17 36 37 17 36 37 17 36 37 12 35 12 35 12 35 11 35 11 35 40 41 42 40 41 42 40 41 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 45 -34.2981 -152.789 16.0589 -107.5227 134.9052 38.07 157.8492 -79.499 150.7357 -89.4851 33.1667 -76.0061 45.9353 164.569 171.1748 -66.8839 51.7498 8.0368 127.4192 -103.8137 130.4455 -110.1721 18.5949 -107.7344 11.648 140.4151 -27.4939 -145.6191 91.6408 -150.0192 91.8556 -30.8845 88.9487 -29.1765 -151.9166 76.0387 -163.3168 -47.227 -167.1069 -46.4624 69.6274 -46.1936 74.451 -169.4593 177.7109 54.6808 -59.7587 59.0256 -64.0046 -178.444 -70.5339 166.436 51.9966 143.8417 -37.1975 -102.4344 76.5264 20.1 -160.9392 -76.0703 161.9916 47.3487 163.1142 41.1761 -73.4668 47.6723 -74.2657 171.0914 46.353 -76.4431 168.5121 168.9421 46.1459 -68.8989 -75.1746 162.0292 46.9844 178.872 -1.1376 -0.1058 179.8847 -179.061 1.6667 -0.1054 -179.3777 83.063 -97.0333 -155.3405 24.5632 -40.0945 139.8093 -177.6156 -55.1035 60.0453 58.8865 -178.6014 -63.4526 -59.73 62.782 177.9309 -90.2255 88.4588 32.1353 -149.1803 148.0738 -33.2419 -1.4339 179.9579 178.6678 0.0596 -60.3558 60.3168 -179.9712 177.5905 -61.7368 57.9751 61.2365 -178.0908 -58.3789 0.1708 -179.9176 -179.8198 0.0918 0.2527 -179.7142 179.5192 -0.4478 -0.0241 179.8916 -179.9356 -0.0199 -0.1879 179.8964 179.7791 -0.1367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 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 45 45 45 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= 72885 LenC2= 13164 LenP2D= 41865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.08D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00337 0.00368 0.00408 0.00437 0.00567 0.00637 0.00939 0.01188 0.01401 0.01454 0.01577 0.01816 0.02041 0.02077 0.02096 0.02105 0.02110 0.02115 0.02116 0.02122 0.02651 0.02786 0.03315 0.03437 0.03592 0.03936 0.04141 0.04286 0.04403 0.04509 0.04710 0.04839 0.04856 0.04976 0.05277 0.05371 0.05374 0.05524 0.05545 0.05557 0.05920 0.06578 0.06965 0.07475 0.07709 0.08207 0.08338 0.08636 0.09094 0.09258 0.09286 0.09738 0.10585 0.11085 0.12126 0.12713 0.12835 0.13907 0.14631 0.15381 0.15642 0.15887 0.15998 0.16000 0.16000 0.16000 0.16002 0.16007 0.16023 0.16059 0.17052 0.17836 0.19013 0.19433 0.21297 0.21858 0.21992 0.21999 0.22611 0.23432 0.23673 0.24905 0.26029 0.26226 0.27927 0.28412 0.28635 0.28966 0.29326 0.29454 0.30209 0.31130 0.31531 0.31668 0.31921 0.32319 0.32443 0.32509 0.32512 0.32555 0.32656 0.32671 0.32680 0.32740 0.32782 0.32802 0.32840 0.32909 0.33043 0.34099 0.34111 0.34145 0.34477 0.34560 0.34712 0.34778 0.34966 0.35023 0.35058 0.35143 0.36048 0.41611 0.41672 0.45268 0.45662 0.45906 0.47255 0.55895 RFO step: Lambda=-1.43097825D-07. 1 2 3 0.00135064 0.00000100 0.00000000 0.00000067 0.00000040 0.00000040 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 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 2.90278 2.81519 2.84507 2.80735 2.95166 2.95023 2.91996 2.09397 2.91393 2.08780 2.87076 2.11068 2.94900 2.09602 2.09569 2.94962 2.09162 2.09167 2.67701 2.68325 2.87978 2.09108 2.09547 2.90935 2.10777 2.09348 2.87010 2.09252 2.09082 2.57493 2.07870 2.07884 2.91682 2.09150 2.08824 2.67222 2.07355 2.66686 2.07032 2.09113 2.09160 2.08823 2.67087 2.07101 2.67533 2.07134 2.07092 1.81062 1.75262 1.82257 1.99108 1.80184 2.01210 1.90180 1.97712 1.86771 1.89638 1.85115 1.92737 1.82162 2.00111 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2.09548 2.90930 2.10779 2.09342 2.87022 2.09250 2.09082 2.57495 2.07869 2.07886 2.91674 2.09153 2.08826 2.67222 2.07359 2.66687 2.07034 2.09117 2.09164 2.08824 2.67089 2.07101 2.67535 2.07135 2.07093 1.81088 1.75253 1.82264 1.99091 1.80187 2.01197 1.90188 1.97689 1.86812 1.89628 1.85105 1.92742 1.82213 2.00107 1.92999 1.92255 1.77028 1.94801 1.92834 1.99587 1.89797 1.91846 1.99660 1.89039 1.91253 1.88095 1.91400 1.86444 1.97013 1.89598 1.88988 1.91415 1.91889 1.87203 2.10148 2.10563 2.07586 2.01238 1.88650 1.88276 1.89692 1.92258 1.85620 1.94725 1.93093 1.85038 1.92627 1.92026 1.88639 1.96364 1.90064 1.89611 1.91551 1.92330 1.86164 2.19741 2.02571 2.06001 2.17897 2.03572 2.06689 1.95404 1.89480 1.89627 1.92532 1.92623 1.86459 2.10634 2.08470 2.09214 2.10226 2.07349 2.10721 1.94088 1.94307 1.93766 1.88005 1.87928 1.88008 2.09522 2.09296 2.09498 2.09928 2.09198 2.09192 2.08736 2.09767 2.09815 -0.80556 -2.87187 0.42889 -1.74893 2.46820 0.84845 2.98098 -1.16191 2.78707 -1.36359 0.77671 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-3.13469 0.00165 -0.00734 3.13950 3.13254 -0.00380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.007084 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.540418e-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 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 2 4 5 10 4 5 6 21 7 22 8 23 9 24 25 11 26 27 15 16 12 28 29 14 30 31 13 32 33 13 34 35 17 36 37 18 38 19 39 40 41 42 20 43 20 44 45 1.5361 1.4897 1.5055 1.4856 1.562 1.5612 1.5452 1.1081 1.542 1.1048 1.5191 1.1169 1.5605 1.1092 1.109 1.5609 1.1068 1.1069 1.4166 1.4199 1.5239 1.1066 1.1089 1.5396 1.1154 1.1078 1.5188 1.1073 1.1064 1.3626 1.1 1.1001 1.5435 1.1068 1.1051 1.4141 1.0973 1.4112 1.0956 1.1066 1.1068 1.105 1.4134 1.0959 1.4157 1.0961 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 1 1 5 4 4 4 5 5 6 1 1 1 3 3 7 2 2 2 3 3 8 3 3 3 9 9 24 4 4 4 11 11 26 5 5 15 6 6 6 12 12 28 2 2 2 14 14 30 7 7 7 13 13 32 9 9 13 11 11 12 10 10 10 17 17 36 8 8 18 8 8 19 14 14 14 40 40 41 15 15 20 16 16 20 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 4 5 10 10 5 6 21 6 21 21 3 7 22 7 22 22 3 8 23 8 23 23 9 24 25 24 25 25 11 26 27 26 27 27 15 16 16 12 28 29 28 29 29 14 30 31 30 31 31 13 32 33 32 33 33 13 34 34 12 35 35 17 36 37 36 37 37 18 38 38 19 39 39 40 41 42 41 42 42 20 43 43 20 44 44 19 45 45 103.741 100.418 104.4257 114.0803 103.238 115.285 108.9653 113.2808 107.012 108.6544 106.0633 110.4301 104.3711 114.655 110.5929 110.1618 101.4347 111.6365 110.4924 114.317 108.7359 109.9313 114.3888 108.3201 109.5901 107.7654 109.6629 106.8199 112.8814 108.631 108.2937 109.6716 109.9347 107.2581 120.4061 120.6445 118.9373 115.3099 108.0864 107.87 108.6844 110.1588 106.3472 111.5741 110.6511 106.0166 110.3635 110.0176 108.0711 112.4971 108.8934 108.64 109.761 110.2088 106.6578 125.9096 116.0577 118.0287 124.8474 116.6383 118.422 111.9572 108.5682 108.6492 110.3096 110.3644 106.8328 120.6823 119.4464 119.8708 120.4519 118.7957 120.7395 111.2042 111.3276 111.0199 107.7222 107.6738 107.7204 120.0498 119.9188 120.0304 120.279 119.8637 119.8573 119.5966 120.1854 120.2174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 2 2 2 1 1 1 10 10 10 1 1 1 5 5 5 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 1 1 1 3 3 3 22 22 22 2 2 3 3 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 16 16 5 5 15 15 6 6 28 28 29 29 2 2 2 30 30 30 31 31 31 7 7 32 32 33 33 9 9 34 34 10 10 10 36 36 36 37 37 37 8 8 38 38 8 8 39 39 15 15 43 43 16 16 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 2 2 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 10 3 7 22 3 8 23 3 8 23 14 30 31 14 30 31 1 7 22 1 7 22 1 7 22 2 8 23 2 8 23 2 8 23 9 24 25 9 24 25 9 24 25 11 26 27 11 26 27 11 26 27 15 16 15 16 15 16 12 28 29 12 28 29 12 28 29 13 32 33 13 32 33 13 32 33 18 38 18 38 19 39 19 39 13 34 13 34 13 34 17 36 37 17 36 37 17 36 37 12 35 12 35 12 35 11 35 11 35 40 41 42 40 41 42 40 41 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 -46.1689 -164.571 24.5968 -100.1881 141.4442 48.6079 170.7622 -66.5709 159.6843 -78.1614 44.5056 -71.4437 51.8485 168.7897 179.9253 -56.7825 60.1587 5.2374 127.3679 -107.3507 129.3053 -108.5643 16.7172 -108.2566 13.8738 139.1553 -33.5443 -153.823 82.9278 -158.9171 80.8042 -42.445 81.3611 -38.9177 -162.1668 73.7692 -166.0307 -49.8388 -167.6134 -47.4133 68.7786 -48.835 71.3651 -172.4431 175.7195 53.8579 -62.3229 55.9927 -65.8689 177.9503 -69.5141 168.6242 52.4434 137.4041 -43.874 -108.1844 70.5375 14.417 -166.8611 -70.9118 167.2692 52.6621 168.5795 46.7606 -67.8465 52.6571 -69.1619 176.231 48.9792 -72.9269 171.2754 170.2526 48.3465 -67.4512 -72.05 166.0439 50.2461 178.1678 -2.1112 -0.5758 179.1453 -178.5516 2.7451 0.1888 -178.5144 79.5911 -99.6731 -158.9123 21.8235 -42.7666 137.9691 -178.1677 -56.1475 59.6875 58.3768 -179.603 -63.768 -60.7914 61.2288 177.0638 -89.7899 86.648 31.6227 -151.9394 148.8044 -34.7576 -2.5002 -178.8798 176.751 0.3714 -60.1573 59.9742 179.979 178.8246 -61.0439 58.961 61.0018 -178.8667 -58.8619 0.4661 -179.8887 -179.2538 0.3914 0.3084 -179.5927 178.9862 -0.9148 0.0369 179.7346 -179.6079 0.0898 -0.4216 179.8808 179.4794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:17,14,12,13,20,18,19,9,11,15,16,6,7,10,8,3,4,5,2,1/E:(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.3/rA:45ONCCCCCC3CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s2;s7;s9;s11s12;s10;s8;s8;s14;s15;s16;s18s19;s3;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.436903 0.000000 2.417454 2.400009 0.000000 1.465871 2.354451 1.546675 0.000000 2.337086 1.516838 1.556220 2.433130 0.000000 3.622716 3.738923 1.531978 2.568813 2.574200 0.000000 2.423611 3.300284 2.588878 1.530617 3.639732 3.609234 0.000000 3.652037 2.479331 2.547453 3.723743 1.510133 3.392239 4.641312 0.000000 4.598899 4.931855 2.553864 3.242553 3.935580 1.538942 3.725536 4.605838 0.000000 2.318331 1.498342 3.716593 3.576038 2.509267 4.833598 4.603982 3.271560 6.172425 0.000000 3.808935 4.567738 3.089299 2.547622 4.500502 3.598634 1.535954 5.336489 3.065060 5.954117 0.000000 4.598391 5.335908 3.214556 3.172275 4.683035 2.535893 3.361659 5.640729 1.501270 6.543895 2.517769 0.000000 4.285390 5.205124 3.424158 2.896034 4.911464 3.332264 2.515563 5.924421 2.523414 6.468301 1.501057 1.337695 0.000000 2.925850 2.463344 4.830056 4.353320 3.837292 6.103883 5.002818 4.479487 7.306633 1.538204 6.492383 7.499012 7.177793 0.000000 4.825157 3.702691 3.477123 4.814652 2.512586 3.792309 5.856735 1.403419 5.023584 4.195362 6.388213 6.250204 6.780553 5.524382 0.000000 4.111642 2.888364 3.272806 4.248957 2.538859 4.371704 4.759100 1.402877 5.330165 3.758940 5.465603 6.300536 6.359243 4.573064 2.425790 0.000000 4.282512 3.828560 6.171200 5.731585 5.027927 7.323843 6.470420 5.572735 8.618719 2.528950 7.965277 8.818211 8.559343 1.524869 6.400984 5.735221 0.000000 6.056184 4.836283 4.672229 6.046541 3.801527 4.977610 6.930320 2.426480 6.029608 5.277388 7.375085 7.351847 7.876146 6.459814 1.397713 2.796972 7.255496 0.000000 5.505118 4.245334 4.523446 5.607921 3.818361 5.432330 6.034427 2.425721 6.288914 4.935816 6.595809 7.396469 7.519112 5.666860 2.796915 1.396997 6.673473 2.419954 0.000000 6.342510 5.057353 5.103390 6.382197 4.313912 5.689255 7.009207 2.804069 6.598708 5.591165 7.468789 7.868238 8.207210 6.523916 2.423924 2.423825 7.379539 1.398244 1.398734 0.000000 3.077841 2.882173 1.117365 2.191882 2.187919 2.169459 2.592987 2.585687 2.688799 4.325982 2.836126 3.470754 3.529319 5.282072 3.591868 2.877027 6.701123 4.542803 4.004677 4.715224 0.000000 2.022393 3.129194 2.228091 1.111424 3.089008 2.637344 2.193992 4.503787 3.222587 4.071453 2.907294 2.826461 2.687915 4.888435 5.420591 5.221275 6.125134 6.731769 6.572949 7.229617 3.059780 0.000000 2.785351 2.195795 2.202046 2.950634 1.119522 2.636519 4.372730 2.166372 4.157729 2.625804 5.189421 4.890989 5.315627 4.126940 2.613153 3.435343 5.080429 4.001517 4.578804 4.806638 3.074574 3.241777 0.000000 4.347295 4.126918 2.164180 3.497523 2.707346 1.109356 4.554500 3.088728 2.166400 5.105501 4.538568 3.457139 4.353359 6.489451 3.093662 4.178694 7.626678 4.179420 5.035351 5.037845 2.590502 3.665380 2.640195 0.000000 3.624345 3.945705 2.183933 2.737537 2.913612 1.107094 3.986397 3.989958 2.179127 4.793494 4.120199 2.704431 3.566480 6.093618 4.305750 5.113567 7.187044 5.593580 6.236092 6.441382 3.092757 2.386277 2.592716 1.769189 0.000000 2.624743 3.117149 2.873251 2.169570 3.650552 4.154583 1.108290 4.376371 4.373044 4.458965 2.184286 4.267910 3.465879 4.687798 5.696068 4.179927 6.202551 6.628404 5.385692 6.500569 2.567732 3.095150 4.573616 4.938579 4.690006 0.000000 2.652076 3.802994 3.524697 2.157822 4.413597 4.476354 1.107813 5.531472 4.583581 4.885546 2.185210 3.931704 2.904510 5.032916 6.771948 5.646204 6.421810 7.889083 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0.52074 0.23842 0.51319 0.21344 0.51495 0.27352 0.51515 0.27533 0.51486 0.26352 0.52009 0.25273 0.51971 0.25243 0.51980 0.24871 -0.3438 -1.5274 0.7032 1.7163 -118.3634 -122.6979 -114.5850 -3.4069 -0.8106 -1.9066 0.1854 -4.1491 3.9638 -3.4069 -0.8106 -1.9066 3.2529 -33.2322 -6.6058 20.2752 -9.0660 -3.4386 5.2434 -13.7980 4.6269 8.6116 -4807.2490 -3176.4547 -782.4834 -249.0901 -77.2054 -137.2882 -98.0677 -35.5681 -62.3206 -1250.5317 -875.1029 -649.1039 -38.9925 -11.6884 -49.0762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:17,14,12,13,20,18,19,9,11,15,16,6,7,10,8,3,4,5,2,1/E:(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.3/rA:45ONCCCCCC3CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s2;s7;s9;s11s12;s10;s8;s8;s14;s15;s16;s18s19;s3;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.536083 0.000000 2.438585 2.374016 0.000000 1.489733 2.380331 1.561953 0.000000 2.337221 1.505547 1.561192 2.448231 0.000000 3.670698 3.768765 1.545178 2.624687 2.594567 0.000000 2.490128 3.286782 2.612826 1.541988 3.664169 3.656763 0.000000 3.738923 2.502214 2.588117 3.805299 1.519141 3.335994 4.779566 0.000000 4.685821 4.976254 2.610412 3.324658 3.991900 1.560541 3.804440 4.625362 0.000000 2.388203 1.485586 3.733085 3.644970 2.509740 4.959631 4.590404 3.191612 6.300437 0.000000 3.891508 4.538942 3.105197 2.585676 4.518399 3.631538 1.560870 5.433985 3.124704 5.949478 0.000000 4.706853 5.419129 3.276169 3.261559 4.760700 2.605949 3.420100 5.701471 1.523913 6.734643 2.555073 0.000000 4.405203 5.271343 3.479200 2.981064 4.982310 3.403989 2.560711 6.021202 2.571910 6.617164 1.518794 1.362596 0.000000 2.972106 2.501840 4.835325 4.369730 3.870706 6.196094 4.935313 4.541681 7.394410 1.539562 6.432986 7.620731 7.253390 0.000000 4.846559 3.709400 3.590306 4.903439 2.548131 3.824647 6.026613 1.416611 5.154404 4.078875 6.568849 6.390285 6.948679 5.529949 0.000000 4.334850 2.968989 3.268922 4.373536 2.553996 4.228448 4.943301 1.419917 5.234373 3.710002 5.531707 6.285144 6.409226 4.734880 2.443248 0.000000 4.344734 3.873324 6.206663 5.796287 5.064602 7.469241 6.446866 5.574090 8.764003 2.555341 7.955843 9.021562 8.712270 1.543513 6.320607 5.814186 0.000000 6.137073 4.874014 4.790367 6.170451 3.851186 4.971290 7.155277 2.459831 6.126674 5.161341 7.591050 7.474841 8.052631 6.504164 1.414077 2.825364 7.181607 0.000000 5.736932 4.331238 4.553153 5.755866 3.851281 5.289143 6.267939 2.457422 6.196491 4.867534 6.713614 7.386764 7.592726 5.834995 2.820684 1.411242 6.731400 2.445064 0.000000 6.513990 5.128313 5.187583 6.532432 4.363556 5.606373 7.261983 2.844707 6.595105 5.496612 7.657520 7.924304 8.341925 6.639834 2.449248 2.451657 7.369377 1.413362 1.415722 0.000000 3.088097 2.756782 1.108079 2.189183 2.162733 2.170421 2.606052 2.657341 2.762212 4.202834 2.838463 3.525535 3.566724 5.170086 3.794336 2.846838 6.604352 4.763288 4.048586 4.870470 0.000000 2.063236 3.225109 2.207769 1.104817 3.105425 2.658700 2.184656 4.537315 3.238726 4.283445 2.915305 2.869704 2.742297 5.027424 5.442034 5.299370 6.341889 6.774961 6.659004 7.302509 3.024350 0.000000 2.616824 2.166004 2.192039 2.867435 1.116923 2.705915 4.310469 2.170745 4.241571 2.678372 5.167219 4.963217 5.353978 4.142859 2.637865 3.460733 5.128595 4.047126 4.622329 4.860839 3.067831 3.162077 0.000000 4.385728 4.131566 2.166853 3.542325 2.725076 1.109168 4.580218 2.965043 2.172973 5.206126 4.538201 3.517266 4.404902 6.570766 3.111183 3.908440 7.755738 4.115177 4.748501 4.837866 2.561068 3.694647 2.795123 0.000000 3.665680 4.019360 2.183237 2.803702 2.912885 1.108990 4.054938 3.882767 2.197682 5.005318 4.192880 2.815375 3.690810 6.255514 4.207997 4.979142 7.420778 5.463345 6.077509 6.286088 3.086744 2.445218 2.602739 1.781006 0.000000 2.675247 3.037649 2.895836 2.166407 3.663688 4.194248 1.106838 4.549041 4.458320 4.320808 2.196484 4.325118 3.501610 4.511628 5.906386 4.422700 6.049988 6.914667 5.696805 6.829680 2.584028 3.080651 4.506212 4.950368 4.741555 0.000000 2.737842 3.853316 3.543731 2.162024 4.450673 4.510641 1.106865 5.684953 4.629771 4.945715 2.199901 3.951269 2.915331 5.034545 6.923438 5.892547 6.474959 8.106727 7.243488 8.249249 3.685430 2.450555 4.957692 5.502415 4.708160 1.782461 0.000000 5.637062 5.876916 3.526623 4.339172 4.736386 2.175299 4.900760 5.217648 1.106550 7.125968 4.157443 2.151089 3.412470 8.313258 5.482624 5.907157 9.624930 6.351330 6.724595 6.925570 3.715145 4.130582 4.831007 2.393469 2.569298 5.562891 5.688208 0.000000 4.995381 5.079875 2.781808 3.634487 4.172023 2.174144 3.800830 4.555565 1.108876 6.489182 2.930297 2.171780 2.816574 7.521526 5.190631 4.870978 8.946216 5.994809 5.723281 6.235494 2.473934 3.841619 4.669305 2.530415 3.094336 4.236796 4.747500 1.773351 0.000000 2.549335 2.149374 3.976048 3.819404 2.760998 4.956648 4.991878 3.629880 6.374427 1.115382 6.327906 6.754731 6.760014 2.193037 4.250526 4.460965 2.801277 5.442111 5.601312 6.026827 4.682528 4.185537 2.459765 5.220286 4.758356 4.950656 5.256108 7.111703 6.742982 0.000000 3.343745 2.083848 4.143776 4.412851 2.711677 5.296267 5.352871 2.828177 6.690227 1.107823 6.599757 7.331594 7.317440 2.182930 3.535192 3.235174 2.812137 4.415813 4.170970 4.688864 4.478686 5.115068 2.926260 5.317673 5.442731 4.975629 5.843575 7.444964 6.789791 1.799427 0.000000 4.235520 4.521586 2.878304 2.930393 4.295514 3.351744 2.186728 4.931662 2.781914 5.998034 1.107313 2.736806 2.161039 6.618592 6.027780 4.889840 8.149231 6.911448 5.945894 6.878960 2.280737 3.451110 5.063258 4.057005 4.159925 2.446586 3.093793 3.784936 2.231064 6.466675 6.480013 0.000000 4.668473 5.340550 4.154361 3.518829 5.498071 4.729448 2.182754 6.364326 4.104131 6.709846 1.106414 3.390437 2.166070 6.996580 7.556478 6.299997 8.521389 8.523368 7.432039 8.471650 3.775892 3.843729 6.196689 5.610317 5.286479 2.564793 2.457511 5.074443 3.795414 7.158495 7.381729 1.775578 0.000000 5.419783 6.245577 4.151952 4.064000 5.535694 3.253755 4.333053 6.520848 2.237194 7.468608 3.529999 1.100000 2.115499 8.378219 7.071935 7.229088 9.716971 8.179021 8.317126 8.748797 4.540317 3.425630 5.554366 4.093726 3.147607 5.312043 4.695827 2.393587 3.049064 7.351361 8.098125 3.811796 4.253265 0.000000 4.946973 6.013056 4.429890 3.659855 5.864831 4.361609 3.112707 7.005064 3.546204 7.275227 2.239444 2.119839 1.100073 7.775971 7.942420 7.414709 9.199554 9.091109 8.634324 9.404911 4.593632 3.231954 6.156350 5.397621 4.463937 4.101441 3.079518 4.255941 3.869507 7.353978 8.069800 3.091322 2.469749 2.403105 0.000000 3.397174 2.709162 4.984999 4.605857 4.128297 6.454357 4.895945 4.581332 7.544876 2.163423 6.333559 7.812129 7.349006 1.106776 5.695116 4.434947 2.189356 6.525122 5.451437 6.423561 5.080370 5.431182 4.653065 6.798560 6.691844 4.244518 5.068807 8.510010 7.510381 3.096328 2.508261 6.426505 6.792684 8.666861 7.914641 0.000000 2.597541 2.737578 4.826633 4.017206 4.148994 6.166152 4.462202 5.103054 7.248323 2.163203 6.015345 7.254054 6.768280 1.105051 6.161469 5.372764 2.188761 7.254549 6.590470 7.444628 5.233419 4.551506 4.375015 6.712546 6.142882 4.171221 4.342810 8.205746 7.444478 2.534767 3.085323 6.378178 6.510879 7.958733 7.158470 1.776071 0.000000 4.910904 4.011960 3.765578 4.984016 2.748212 3.715061 6.285804 2.176955 5.135152 4.258789 6.840064 6.317178 7.003207 5.784009 1.097277 3.437660 6.484544 2.179266 3.917909 3.442367 4.239091 5.312912 2.377222 3.006347 3.819156 6.337485 7.106983 5.346193 5.393531 4.139067 3.850740 6.411368 7.887930 6.854369 7.939221 6.141477 6.329946 0.000000 3.956016 2.686147 3.195273 4.002464 2.744500 4.419944 4.281430 2.171423 5.275567 3.592041 4.945659 6.123956 6.016644 4.336373 3.430969 1.095567 5.562842 3.920743 2.184586 3.448625 2.601494 5.039761 3.803788 4.353750 5.205659 3.589075 5.190634 6.096688 4.836456 4.498185 3.332468 4.362614 5.591608 7.136323 6.969480 3.861689 4.872445 4.335397 0.000000 4.467626 4.211302 6.400971 5.943807 5.242282 7.517455 6.765977 5.885619 8.864986 2.825699 8.273923 9.078682 8.856469 2.200571 6.486666 6.362147 1.106581 7.437886 7.321277 7.819376 6.961951 6.313158 5.070586 7.818912 7.307214 6.538513 6.735046 9.665010 9.178191 2.614842 3.188922 8.535207 8.904866 9.669909 9.293053 3.114817 2.553884 6.463324 6.222508 0.000000 4.979454 4.193702 6.522972 6.360259 5.226430 7.757912 7.062984 5.436894 9.111640 2.826243 8.511156 9.534545 9.312072 2.202313 6.042448 5.588151 1.106825 6.723363 6.308912 6.847757 6.848074 6.979190 5.314137 7.893952 7.777936 6.587495 7.229184 9.927184 9.233228 3.165307 2.630579 8.573152 9.116010 10.265414 9.892488 2.556187 3.115101 6.277396 5.463160 1.787523 0.000000 5.019866 4.691124 7.024356 6.465156 5.997965 8.349989 6.921434 6.531987 9.567613 3.518042 8.457643 9.719678 9.282966 2.197081 7.354607 6.640671 1.105045 8.182885 7.538810 8.269574 7.358007 7.015980 6.131169 8.702549 8.320185 6.465444 6.822371 10.477242 9.714658 3.817351 3.822386 8.715946 8.907429 10.426710 9.693337 2.537404 2.536744 7.562591 6.264207 1.785536 1.786263 0.000000 7.017502 5.815621 5.655533 7.049421 4.725474 5.625591 8.115186 3.450001 6.764584 5.991089 8.508530 8.155175 8.851360 7.366919 2.178672 3.921288 7.919104 1.095933 3.439872 2.179229 5.712952 7.554777 4.727979 4.676148 6.006791 7.940671 9.056028 6.837042 6.706404 6.134813 5.221909 7.830733 9.472261 8.766557 9.882220 7.465018 8.129857 2.507201 5.016627 8.081754 7.407660 8.948022 0.000000 6.390412 4.996455 5.299028 6.399136 4.728133 6.122369 6.688217 3.448679 6.880159 5.538397 7.080828 8.014985 8.100559 6.293928 3.916763 2.175668 7.182666 3.438476 1.096103 2.179631 4.634039 7.372704 5.589595 5.645885 6.980262 5.982783 7.649341 7.447796 6.274025 6.386158 4.851817 6.268948 7.670080 8.998281 9.128954 5.734505 7.055503 5.013960 2.517077 7.891240 6.728707 7.879151 4.346170 0.000000 7.596687 6.191549 6.246368 7.606029 5.459411 6.601118 8.280643 3.940589 7.505517 6.499433 8.612219 8.876112 9.313949 7.578777 3.443343 3.444755 8.220157 2.180849 2.183318 1.095882 5.870124 8.382038 5.935839 5.775574 7.297423 7.807520 9.280708 7.763898 7.084305 7.039575 5.629264 7.778118 9.387800 9.693887 10.389631 7.306426 8.429352 4.348597 4.355906 8.698540 7.607886 9.088644 2.512843 2.512951 0.000000 0.3769638 0.2587650 0.1761946 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= 243 243 243 243 243 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 72885 LenC2= 13120 LenP2D= 41628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.70D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -829.291787392340 -829.417029133190 -0.125241740850 -829.661970071854 -0.244940938664 -829.664517540427 -0.002547468573 -829.672261834976 -0.007744294549 -829.672729909414 -0.000468074438 -829.672761298448 -0.000031389034 -829.672766082590 -0.000004784143 -829.672770873699 -0.000004791108 -829.672771239362 -0.000000365663 -829.672771328291 -0.000000088929 -829.672771545600 -0.000000217309 -829.672771552343 -0.000000006743 -829.672771552949 -0.000000000606 -829.672771553034 -0.000000000085 -829.672771553044 -0.000000000010 -829.672771553 16 8.260410823724e+02 -5.122629598150e+03 1.870200491256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35247372e-01 -6.00943990e-01 2.76658316e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027700545 0.028623950 0.009670262 0.036719504 -0.021629543 0.007069462 0.000017982 0.002514100 0.000444213 -0.004027555 0.007904528 -0.001958868 0.000163577 0.003635271 -0.004788366 0.007548718 -0.008304810 0.003025271 0.000491240 0.007465382 -0.005490235 -0.004284101 0.006121656 0.011225022 -0.000431101 -0.014156786 -0.000758835 0.004773207 -0.001482960 -0.013110400 -0.001487106 -0.006728345 -0.013604315 -0.004102297 -0.014152756 0.014139578 -0.009951279 0.011553816 -0.015156737 -0.003300127 0.000267190 -0.002404552 -0.000338109 -0.000648072 0.002903591 -0.004049014 0.005942420 -0.008208460 0.002053927 0.005725893 -0.001244670 0.003886853 -0.008150642 0.006082952 0.001669634 0.000854137 -0.008839530 0.007249377 -0.007112353 -0.003068188 0.000961971 0.003764832 0.005778812 -0.000835378 -0.006453551 -0.004740942 -0.001932127 0.001208363 -0.002039352 0.000354436 -0.000610761 -0.001166742 0.000360881 0.001807855 -0.000041637 0.000949085 -0.001808958 0.001738708 -0.000946997 -0.000539126 0.002113373 -0.000507403 0.002019257 0.000208749 0.002249636 0.001053012 0.001661649 -0.004345841 -0.002238034 0.000740634 -0.002631589 0.000347086 -0.002722776 0.000281525 0.001540979 0.001729687 0.000414379 0.000309515 0.001067323 -0.005413494 0.003295271 0.003581814 -0.005340985 0.002894000 0.004482554 0.000435750 -0.002256033 0.002045186 0.001307142 -0.001793022 0.002146642 -0.001916388 0.001132953 0.005951666 -0.000912149 0.002346583 0.000710938 -0.002712975 0.001570403 0.006319808 0.006014878 -0.003898269 0.000962851 0.001427848 0.005278885 -0.002898518 0.002312319 -0.003723354 0.002997509 0.001558633 0.000105250 -0.004771543 0.003964062 -0.003595211 -0.001783588 0.036719504 0.007035482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.687002375532 -829.687039365309 -0.000036989777 -829.687038993410 0.000000371899 -829.687039579365 -0.000000585955 -829.687039605981 -0.000000026616 -829.687039612654 -0.000000006673 -829.687039612931 -0.000000000277 -829.687039612947 -0.000000000016 -829.687039612974 -0.000000000026 -829.687039613 9 8.252552330935e+02 -5.088765075973e+03 1.853754622365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.767145 -14.029098 -9.936444 -9.931279 -9.916017 -9.910142 -9.908081 -9.907328 -9.906974 -9.906881 -9.904507 -9.902586 -9.897673 -9.897517 -9.895891 -9.895775 -9.895371 -9.888551 -9.879355 -9.875911 -0.945565 -0.791814 -0.770470 -0.748745 -0.717968 -0.695307 -0.685342 -0.675383 -0.671152 -0.630421 -0.597668 -0.590440 -0.561539 -0.546573 -0.533867 -0.520343 -0.510654 -0.497193 -0.469137 -0.460236 -0.440795 -0.430770 -0.420237 -0.408358 -0.403775 -0.396571 -0.387618 -0.381972 -0.378803 -0.373889 -0.371952 -0.364189 -0.347247 -0.342990 -0.337082 -0.330041 -0.325639 -0.318952 -0.314718 -0.306234 -0.303084 -0.300237 -0.296775 -0.293334 -0.284075 -0.279889 -0.277582 -0.272350 -0.264074 -0.236059 -0.227258 -0.218093 -0.207693 -0.157880 -0.041955 -0.039021 -0.020641 0.015988 0.066207 0.079644 0.090751 0.095001 0.097634 0.101125 0.108422 0.111383 0.118059 0.120353 0.127264 0.131211 0.134134 0.136851 0.140211 0.144296 0.146582 0.150285 0.153383 0.155893 0.167707 0.170189 0.174548 0.175365 0.180830 0.184980 0.189112 0.192436 0.199617 0.205353 0.212563 0.218545 0.220313 0.222725 0.227916 0.228618 0.233480 0.244758 0.254623 0.258326 0.266764 0.274682 0.278093 0.283698 0.285945 0.288215 0.292861 0.295307 0.302360 0.307323 0.318899 0.324095 0.329822 0.335122 0.338066 0.343625 0.350473 0.353298 0.356642 0.357839 0.368059 0.370650 0.380677 0.381875 0.390994 0.398584 0.400214 0.405000 0.406450 0.416921 0.423054 0.427254 0.436051 0.442021 0.446290 0.452071 0.457873 0.471265 0.477655 0.485278 0.486667 0.495858 0.509558 0.516809 0.529923 0.534776 0.555882 0.572510 0.581008 0.587397 0.612538 0.614993 0.636066 0.639713 0.646307 0.662178 0.669861 0.673769 0.698386 0.730240 0.740382 0.754831 0.777998 0.818540 0.836780 0.865706 0.882718 0.884634 0.904228 0.913658 0.929994 0.935809 0.941137 0.948883 0.966092 0.984173 0.989279 1.006046 1.013789 1.036316 1.046662 1.059530 1.065131 1.072685 1.074616 1.084662 1.097597 1.102006 1.112989 1.119994 1.141649 1.147109 1.152847 1.177729 1.181861 1.190199 1.209500 1.218864 1.247006 1.256893 1.274853 1.298541 1.315608 1.331573 1.380274 1.396509 1.445668 1.483590 1.520226 1.521183 1.684998 1.831814 22.331287 22.425428 22.509549 22.540046 22.555848 22.561796 22.573526 22.622002 22.627182 22.639699 22.665812 22.675402 22.685867 22.691066 22.709593 22.718083 22.723967 22.782897 31.558819 41.566547 29.117492 22.048125 15.958365 15.955911 15.954708 15.957042 15.955725 15.955893 15.954917 15.955955 15.956326 15.954357 15.958011 15.957498 15.956642 15.957024 15.957870 15.957162 15.958062 15.957862 2.249611 1.776169 1.654356 1.440730 1.462660 1.437979 1.479326 1.609071 1.666323 1.505411 1.552907 1.499597 1.555326 1.449801 1.371102 1.368870 1.389655 1.419861 1.119987 1.105987 1.184998 1.177259 1.196965 1.182051 1.246029 1.076089 1.184316 1.223293 1.244108 1.183475 1.208727 1.140898 1.262325 1.248240 1.214275 1.297821 1.098793 1.357607 1.244393 1.301421 1.192450 1.361223 1.371660 1.293891 1.376956 1.395423 1.441271 1.393443 1.369528 1.733659 1.137354 1.350144 1.253818 2.184037 1.430767 1.407515 1.383415 2.851534 1.560294 1.193100 1.179123 1.318765 1.269067 1.149396 1.196273 1.212108 1.117648 1.146102 1.396979 1.196704 1.194678 1.203226 1.289494 1.127831 1.294970 1.224529 1.339613 1.185229 1.253936 1.323223 1.337845 1.252253 1.249951 1.178027 1.176764 1.485119 1.262571 1.362236 1.347329 1.469309 1.562687 1.568624 1.315965 1.374177 1.521407 1.433060 1.295080 1.440460 1.227952 1.255982 1.330429 1.266434 1.350896 1.267710 1.545429 1.492341 1.572422 1.337045 1.331808 1.549081 1.769159 1.554366 1.678286 1.441895 1.599698 1.765537 1.860239 1.523091 1.663757 1.694887 1.762668 1.839250 1.985313 1.859198 1.913072 1.887069 1.777876 1.826829 1.828788 1.909381 2.283403 2.089382 2.217451 2.267710 1.877026 2.156511 1.942546 2.120554 2.116348 2.127185 2.035047 2.107814 2.006793 1.843838 2.051790 2.014198 1.932353 2.177796 2.625899 2.138941 2.238981 2.565236 2.190584 1.976710 1.955887 2.236210 2.475524 2.309487 2.199000 2.286765 2.212470 2.357310 2.731693 2.611530 2.935744 2.965544 2.801205 2.933695 2.842273 2.802479 2.865246 2.835706 2.955334 3.004868 2.957832 3.049214 2.978361 3.027300 3.010363 2.927188 2.681196 2.822256 2.688146 2.667908 2.775368 2.847686 2.705855 2.688092 2.635174 2.680267 2.664309 2.678755 2.651991 2.785252 2.776313 2.844220 2.693272 2.802934 2.813166 2.857875 2.845616 2.814593 3.121163 2.865822 2.911015 3.133754 3.003613 3.050865 4.086779 5.109426 57.408978 57.405451 57.412646 57.412306 57.407425 57.411306 57.415527 57.393947 57.394425 57.401614 57.383149 57.391285 57.382647 57.390287 57.389934 57.389972 57.394380 57.383656 80.067779 105.841585 8.252552330935D+02 PT3174.700S 2018-04-13T01:07:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.258497 -0.096065 -0.101385 -0.099601 -0.281650 -0.469050 -0.443426 0.507355 -0.495762 -0.326893 -0.479912 -0.157759 -0.191290 -0.380834 -0.459825 -0.392662 -0.702420 -0.237848 -0.235860 -0.249789 0.236588 0.245590 0.221092 0.221345 0.219197 0.230224 0.216623 0.206056 0.207318 0.201455 0.205992 0.206096 0.208539 0.223624 0.223089 0.209494 0.227462 0.240838 0.273365 0.211528 0.209521 0.221614 0.227174 0.227860 0.231487 0.00000 -9.91014 -9.90808 -9.90733 -9.90697 -9.90688 -9.90451 -9.90259 -9.89767 -9.89752 -9.89589 -9.89577 -9.89537 -9.88855 -9.87936 -9.87591 -0.94556 -0.79181 -0.77047 -0.74874 -0.71797 -0.69531 -0.68534 -0.67538 -0.67115 -0.63042 -0.59767 -0.59044 -0.56154 -0.54657 -0.53387 -0.52034 -0.51065 -0.49719 -0.46914 -0.46024 -0.44080 -0.43077 -0.42024 -0.40836 -0.40378 -0.39657 -0.38762 -0.38197 -0.37880 -0.37389 -0.37195 -0.36419 -0.34725 -0.34299 -0.33708 -0.33004 -0.32564 -0.31895 -0.31472 -0.30623 -0.30308 -0.30024 -0.29677 -0.29333 -0.28407 -0.27989 -0.27758 -0.27235 -0.26407 -0.23606 -0.22726 -0.21809 -0.20769 -0.15788 -0.04195 -0.03902 -0.02064 0.01599 0.06621 0.07964 0.09075 0.09500 0.09763 0.10113 0.10842 0.11138 0.11806 0.12035 0.12726 0.13121 0.13413 0.13685 0.14021 0.14430 0.14658 0.15028 0.15338 0.15589 0.16771 0.17019 0.17455 0.17536 0.18083 0.18498 0.18911 0.19244 0.19962 0.20535 0.21256 0.21855 0.22031 0.22272 0.22792 0.22862 0.23348 0.24476 0.25462 0.25833 0.26676 0.27468 0.27809 0.28370 0.28595 0.28821 0.29286 0.29531 0.30236 0.30732 0.31890 0.32410 0.32982 0.33512 0.33807 0.34362 0.35047 0.35330 0.35664 0.35784 0.36806 0.37065 0.38068 0.38188 0.39099 0.39858 0.40021 0.40500 0.40645 0.41692 0.42305 0.42725 0.43605 0.44202 0.44629 0.45207 0.45787 0.47127 0.47765 0.48528 0.48667 0.49586 0.50956 0.51681 0.52992 0.53478 0.55588 0.57251 0.58101 0.58740 0.61254 0.61499 0.63607 0.63971 0.64631 0.66218 0.66986 0.67377 0.69839 0.73024 0.74038 0.75483 0.77800 0.81854 0.83678 0.86571 0.88272 0.88463 0.90423 0.91366 0.92999 0.93581 0.94114 0.94888 0.96609 0.98417 0.98928 1.00605 1.01379 1.03632 1.04666 1.05953 1.06513 1.07268 1.07462 1.08466 1.09760 1.10201 1.11299 1.11999 1.14165 1.14711 1.15285 1.17773 1.18186 1.19020 1.20950 1.21886 1.24701 1.25689 1.27485 1.29854 1.31561 1.33157 1.38027 1.39651 1.44567 1.48359 1.52023 1.52118 1.68500 1.83181 22.33129 22.42543 22.50955 22.54005 22.55585 22.56180 22.57353 22.62200 22.62718 22.63970 22.66581 22.67540 22.68587 22.69107 22.70959 22.71808 22.72397 22.78290 31.55882 41.56655 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 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0.07440 -0.02670 0.00917 -0.01112 -0.00242 0.03747 -0.01293 0.00684 -0.00260 -0.01011 -0.01111 -0.06491 -0.03578 0.00390 -0.00400 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13262 0.85904 0.96430 0.95838 0.88108 1.12446 1.32137 0.19208 0.37302 0.45132 1.15996 0.83004 0.87909 0.89329 0.77342 0.86884 1.18521 0.06880 0.06889 0.36487 1.17434 0.81393 0.72631 0.59535 0.83752 0.87408 0.90595 0.01785 0.08001 0.08263 1.17448 0.81391 0.74446 0.57803 0.82103 0.78684 0.92727 0.02701 0.06203 0.15644 1.17437 0.81383 0.72841 0.67108 0.88366 0.80319 0.91047 0.07418 0.00612 0.21698 1.17431 0.81415 0.72292 0.64977 0.87166 0.89434 0.88502 0.11456 0.16260 0.16877 1.17432 0.81416 0.72948 0.61604 0.88689 0.88737 0.87870 0.15534 0.16127 0.13407 1.17440 0.81392 0.75579 0.39951 0.83240 0.83889 0.91431 0.03279 0.02876 -0.28494 1.17428 0.81421 0.72361 0.66592 0.85789 0.89163 0.91662 0.07636 0.17142 0.19160 1.17434 0.81412 0.73777 0.62731 0.85422 0.87646 0.90184 0.11054 0.05834 0.17886 1.17427 0.81423 0.72353 0.65655 0.88309 0.89611 0.89103 0.11872 0.15650 0.15729 1.17447 0.81414 0.75439 0.48597 0.85853 0.84313 0.87113 0.09818 0.09890 0.15766 1.17447 0.81413 0.75427 0.50221 0.87104 0.85643 0.84612 0.14626 0.14739 0.07104 1.17428 0.81426 0.72544 0.60870 0.90237 0.85853 0.90047 0.14649 0.08801 0.16166 1.17439 0.81403 0.75172 0.55549 0.83678 0.84668 0.92926 0.16923 0.15433 0.21978 1.17438 0.81400 0.75151 0.55873 0.84018 0.85492 0.91924 0.17386 0.17321 0.13438 1.17426 0.81439 0.72431 0.68395 0.88828 0.90362 0.90891 0.17577 0.20485 0.21088 1.17441 0.81414 0.75460 0.52704 0.83478 0.84960 0.92006 0.15445 0.17355 0.02768 1.17442 0.81412 0.75446 0.52913 0.83320 0.83840 0.93247 0.12220 0.09122 0.14412 1.17442 0.81416 0.75513 0.53680 0.84303 0.85021 0.90818 0.19322 0.17206 -0.00294 0.51727 0.25101 0.51733 0.24335 0.51215 0.25699 0.51365 0.26492 0.51302 0.27672 0.51120 0.25813 0.51382 0.27427 0.51443 0.28374 0.51189 0.28157 0.51041 0.29304 0.51156 0.27197 0.51444 0.28105 0.51325 0.28075 0.51667 0.27104 0.51617 0.26952 0.51277 0.28228 0.51213 0.25736 0.51612 0.24737 0.51287 0.22048 0.51066 0.27978 0.51088 0.28299 0.51117 0.26955 0.51621 0.25910 0.51611 0.25951 0.51589 0.25570 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.257663 -0.092414 -0.107993 -0.091491 -0.282283 -0.458087 -0.437630 0.494178 -0.483546 -0.333800 -0.471307 -0.156509 -0.183351 -0.380208 -0.451705 -0.394396 -0.689206 -0.230316 -0.233739 -0.244270 0.231722 0.239321 0.230855 0.221436 0.210259 0.230668 0.211904 0.201831 0.206542 0.196545 0.216469 0.204514 0.205998 0.212295 0.214316 0.204956 0.230505 0.236509 0.266646 0.209554 0.206136 0.219281 0.224696 0.224372 0.228408 0.00000 6.91779388e-02 -6.38963159e-01 1.44623783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1758 -1.6241 0.3676 1.6744 -117.1646 -122.7186 -115.3516 -3.7137 -0.8758 -2.5732 1.2470 -4.3070 3.0600 -3.7137 -0.8758 -2.5732 6.6119 -30.3469 -12.8924 23.7429 -11.1137 -1.1693 8.6988 -16.2654 -0.3190 9.6926 -4946.8315 -3260.4256 -722.7479 -260.3065 -135.5063 -120.3214 -70.3384 -72.1936 -36.5671 -1279.1380 -902.8507 -655.9675 -41.1533 -26.3928 -50.4835 0 -829.6870396 3.931E-9 3.561E-5 0.9271115,-3.2021339,2.2750223,-2.7610598,-0.6511386,-1.9131098 C01 [X(C18H25N1O1)] 0.0691779 -0.6389632 0.1446238 @ 0.000081964 -0.000121096 -0.000066566 -0.000113581 0.000069841 -0.000008005 0.000127064 0.000107117 -0.000027793 0.000019162 0.000092510 0.000042416 -0.000151338 -0.000116210 0.000004270 -0.000055282 -0.000067332 0.000034378 -0.000036148 -0.000006719 -0.000047579 0.000039416 0.000016683 0.000017833 0.000030387 -0.000047427 -0.000012431 0.000115824 0.000042815 0.000008138 0.000073983 0.000025905 -0.000019360 -0.000012876 0.000001801 0.000026849 -0.000018191 0.000006338 -0.000020247 -0.000000653 -0.000007274 0.000015192 0.000008595 0.000002545 -0.000015207 -0.000012776 -0.000006058 0.000002043 -0.000009470 -0.000001444 -0.000010532 -0.000008368 -0.000006197 0.000016340 0.000000939 -0.000002467 0.000007644 -0.000003648 -0.000001646 -0.000000041 -0.000020340 -0.000003530 0.000006085 -0.000024502 -0.000038827 -0.000008749 0.000012211 -0.000000958 0.000006539 -0.000000058 0.000017080 -0.000016746 -0.000004914 0.000023309 0.000000346 0.000003987 -0.000009570 -0.000006775 0.000015413 0.000008549 0.000015458 -0.000005321 0.000015991 -0.000003660 -0.000005797 0.000018610 -0.000005227 -0.000025208 -0.000011213 0.000003951 -0.000008748 0.000003992 -0.000002845 -0.000007686 0.000001353 0.000015779 -0.000007220 0.000015229 0.000008856 -0.000010156 0.000016754 -0.000009486 -0.000005952 0.000006786 0.000003340 0.000008067 -0.000010742 -0.000000057 0.000006123 0.000000477 0.000004569 -0.000011640 -0.000002930 0.000013407 0.000004357 0.000004926 -0.000001875 0.000005326 -0.000007895 0.000014636 0.000015812 -0.000010792 0.000007922 0.000005502 -0.000004867 0.000002355 -0.000007613 -0.000001542 0.000007506 -0.000003114 -0.000004251 -0.000001700 -0.000003535 -0.000007626 -0.000000972 246.19869999999986 AuxInfo=1/0/N:17,14,12,13,20,18,19,9,11,15,16,6,7,10,8,3,4,5,2,1/E:(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.3/rA:45ONCCCCCC3CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s2;s7;s9;s11s12;s10;s8;s8;s14;s15;s16;s18s19;s3;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000289904 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:17,14,12,13,20,18,19,9,11,15,16,6,7,10,8,3,4,5,2,1/E:(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.3/rA:45ONCCCCCC3CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s2;s7;s9;s11s12;s10;s8;s8;s14;s15;s16;s18s19;s3;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24623.inp" -scrdir="/scratch/" chk=000289904-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289904 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000087 0.045135 0.015339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.198059e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.0681719850 250 580 250 74 74 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 45 45 45 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 0 246.19869999999986 AuxInfo=1/0/N:17,14,12,13,20,18,19,9,11,15,16,6,7,10,8,3,4,5,2,1/E:(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.3/rA:45ONCCCCCC3CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s2;s7;s9;s11s12;s10;s8;s8;s14;s15;s16;s18s19;s3;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.536084 0.000000 2.438586 2.374017 0.000000 1.489734 2.380331 1.561953 0.000000 2.337222 1.505547 1.561192 2.448231 0.000000 3.670697 3.768765 1.545177 2.624687 2.594567 0.000000 2.490128 3.286783 2.612827 1.541987 3.664169 3.656763 0.000000 3.738923 2.502213 2.588116 3.805299 1.519141 3.335994 4.779566 0.000000 4.685822 4.976255 2.610413 3.324658 3.991900 1.560542 3.804440 4.625363 0.000000 2.388203 1.485586 3.733085 3.644971 2.509740 4.959631 4.590405 3.191612 6.300438 0.000000 3.891509 4.538942 3.105197 2.585676 4.518398 3.631538 1.560870 5.433985 3.124704 5.949478 0.000000 4.706853 5.419129 3.276169 3.261558 4.760700 2.605949 3.420099 5.701471 1.523913 6.734642 2.555073 0.000000 4.405203 5.271343 3.479200 2.981064 4.982310 3.403989 2.560710 6.021202 2.571910 6.617164 1.518794 1.362596 0.000000 2.972106 2.501840 4.835325 4.369731 3.870706 6.196094 4.935313 4.541681 7.394410 1.539562 6.432986 7.620730 7.253390 0.000000 4.846559 3.709400 3.590305 4.903440 2.548131 3.824646 6.026613 1.416612 5.154405 4.078875 6.568849 6.390285 6.948679 5.529950 0.000000 4.334850 2.968989 3.268922 4.373536 2.553995 4.228447 4.943302 1.419917 5.234373 3.710003 5.531707 6.285144 6.409226 4.734880 2.443249 0.000000 4.344734 3.873324 6.206663 5.796288 5.064601 7.469241 6.446867 5.574089 8.764003 2.555341 7.955843 9.021562 8.712270 1.543513 6.320607 5.814186 0.000000 6.137073 4.874014 4.790367 6.170451 3.851186 4.971290 7.155278 2.459831 6.126675 5.161341 7.591050 7.474840 8.052631 6.504164 1.414077 2.825363 7.181606 0.000000 5.736932 4.331238 4.553152 5.755866 3.851280 5.289143 6.267939 2.457422 6.196492 4.867535 6.713614 7.386763 7.592726 5.834995 2.820685 1.411241 6.731400 2.445064 0.000000 6.513990 5.128313 5.187582 6.532431 4.363556 5.606372 7.261983 2.844706 6.595105 5.496612 7.657519 7.924303 8.341924 6.639834 2.449248 2.451657 7.369377 1.413362 1.415722 0.000000 3.088098 2.756782 1.108079 2.189182 2.162733 2.170420 2.606052 2.657341 2.762212 4.202834 2.838463 3.525534 3.566723 5.170086 3.794337 2.846839 6.604352 4.763289 4.048586 4.870470 0.000000 2.063236 3.225109 2.207770 1.104817 3.105425 2.658699 2.184655 4.537315 3.238727 4.283445 2.915306 2.869704 2.742296 5.027424 5.442034 5.299370 6.341889 6.774961 6.659004 7.302509 3.024350 0.000000 2.616824 2.166004 2.192039 2.867435 1.116923 2.705915 4.310469 2.170745 4.241572 2.678372 5.167219 4.963217 5.353978 4.142859 2.637865 3.460732 5.128595 4.047126 4.622329 4.860838 3.067831 3.162077 0.000000 4.385728 4.131566 2.166852 3.542324 2.725076 1.109169 4.580218 2.965043 2.172973 5.206125 4.538200 3.517265 4.404901 6.570766 3.111183 3.908439 7.755737 4.115177 4.748500 4.837865 2.561067 3.694647 2.795122 0.000000 3.665680 4.019360 2.183237 2.803702 2.912885 1.108990 4.054937 3.882768 2.197683 5.005318 4.192880 2.815375 3.690810 6.255514 4.207998 4.979142 7.420778 5.463345 6.077510 6.286088 3.086744 2.445218 2.602740 1.781006 0.000000 2.675247 3.037649 2.895836 2.166406 3.663687 4.194247 1.106838 4.549040 4.458320 4.320808 2.196484 4.325118 3.501610 4.511628 5.906386 4.422700 6.049988 6.914666 5.696805 6.829679 2.584027 3.080650 4.506212 4.950367 4.741555 0.000000 2.737842 3.853316 3.543731 2.162023 4.450673 4.510640 1.106865 5.684952 4.629770 4.945715 2.199901 3.951268 2.915330 5.034545 6.923438 5.892547 6.474960 8.106727 7.243488 8.249248 3.685429 2.450555 4.957692 5.502414 4.708159 1.782462 0.000000 5.637063 5.876917 3.526623 4.339171 4.736386 2.175299 4.900760 5.217648 1.106550 7.125968 4.157443 2.151089 3.412471 8.313258 5.482623 5.907157 9.624930 6.351330 6.724594 6.925570 3.715145 4.130582 4.831007 2.393469 2.569298 5.562890 5.688208 0.000000 4.995381 5.079875 2.781808 3.634487 4.172023 2.174144 3.800830 4.555566 1.108876 6.489182 2.930296 2.171779 2.816574 7.521526 5.190631 4.870978 8.946216 5.994810 5.723281 6.235494 2.473934 3.841619 4.669305 2.530415 3.094336 4.236795 4.747500 1.773351 0.000000 2.549335 2.149374 3.976048 3.819405 2.760998 4.956648 4.991878 3.629879 6.374427 1.115382 6.327906 6.754730 6.760014 2.193037 4.250526 4.460966 2.801277 5.442111 5.601312 6.026827 4.682528 4.185536 2.459764 5.220286 4.758356 4.950656 5.256108 7.111702 6.742982 0.000000 3.343745 2.083848 4.143775 4.412851 2.711677 5.296267 5.352871 2.828177 6.690228 1.107823 6.599757 7.331594 7.317439 2.182930 3.535193 3.235175 2.812137 4.415813 4.170970 4.688864 4.478686 5.115068 2.926259 5.317673 5.442732 4.975629 5.843575 7.444964 6.789791 1.799427 0.000000 4.235521 4.521586 2.878304 2.930392 4.295514 3.351744 2.186727 4.931662 2.781914 5.998034 1.107312 2.736806 2.161038 6.618592 6.027781 4.889841 8.149231 6.911448 5.945894 6.878960 2.280737 3.451110 5.063258 4.057004 4.159925 2.446585 3.093792 3.784936 2.231064 6.466674 6.480013 0.000000 4.668474 5.340550 4.154361 3.518829 5.498071 4.729448 2.182754 6.364326 4.104131 6.709846 1.106414 3.390437 2.166071 6.996580 7.556479 6.299997 8.521389 8.523368 7.432039 8.471650 3.775892 3.843729 6.196689 5.610317 5.286479 2.564793 2.457511 5.074443 3.795414 7.158495 7.381729 1.775578 0.000000 5.419784 6.245578 4.151953 4.064000 5.535695 3.253756 4.333053 6.520849 2.237193 7.468608 3.529999 1.100001 2.115499 8.378219 7.071935 7.229088 9.716972 8.179022 8.317126 8.748796 4.540317 3.425631 5.554366 4.093727 3.147607 5.312043 4.695827 2.393587 3.049064 7.351361 8.098125 3.811796 4.253265 0.000000 4.946973 6.013056 4.429891 3.659854 5.864830 4.361609 3.112706 7.005064 3.546203 7.275227 2.239443 2.119839 1.100073 7.775971 7.942420 7.414709 9.199554 9.091108 8.634324 9.404910 4.593631 3.231954 6.156350 5.397621 4.463936 4.101440 3.079517 4.255941 3.869506 7.353977 8.069800 3.091321 2.469749 2.403106 0.000000 3.397174 2.709162 4.984999 4.605857 4.128297 6.454356 4.895946 4.581332 7.544877 2.163423 6.333560 7.812129 7.349005 1.106776 5.695116 4.434948 2.189357 6.525122 5.451437 6.423561 5.080370 5.431182 4.653065 6.798560 6.691844 4.244518 5.068807 8.510010 7.510381 3.096329 2.508261 6.426504 6.792684 8.666861 7.914640 0.000000 2.597540 2.737578 4.826634 4.017207 4.148993 6.166151 4.462203 5.103053 7.248323 2.163203 6.015345 7.254054 6.768280 1.105050 6.161469 5.372765 2.188761 7.254549 6.590470 7.444628 5.233419 4.551506 4.375015 6.712546 6.142881 4.171221 4.342811 8.205746 7.444477 2.534767 3.085323 6.378178 6.510879 7.958734 7.158470 1.776071 0.000000 4.910904 4.011960 3.765578 4.984016 2.748213 3.715060 6.285804 2.176956 5.135152 4.258789 6.840064 6.317178 7.003206 5.784010 1.097277 3.437660 6.484544 2.179266 3.917909 3.442367 4.239091 5.312912 2.377222 3.006347 3.819156 6.337485 7.106983 5.346192 5.393531 4.139067 3.850740 6.411368 7.887930 6.854369 7.939221 6.141477 6.329946 0.000000 3.956016 2.686147 3.195273 4.002465 2.744500 4.419944 4.281431 2.171422 5.275568 3.592041 4.945659 6.123956 6.016644 4.336373 3.430970 1.095568 5.562842 3.920743 2.184586 3.448625 2.601495 5.039762 3.803788 4.353750 5.205659 3.589074 5.190634 6.096688 4.836457 4.498185 3.332468 4.362615 5.591608 7.136324 6.969480 3.861689 4.872445 4.335398 0.000000 4.467625 4.211302 6.400971 5.943807 5.242282 7.517454 6.765977 5.885619 8.864987 2.825699 8.273923 9.078682 8.856469 2.200571 6.486666 6.362148 1.106581 7.437886 7.321277 7.819376 6.961952 6.313158 5.070586 7.818912 7.307213 6.538513 6.735046 9.665010 9.178191 2.614842 3.188922 8.535207 8.904867 9.669910 9.293053 3.114818 2.553884 6.463324 6.222508 0.000000 4.979454 4.193702 6.522972 6.360260 5.226430 7.757911 7.062985 5.436894 9.111641 2.826244 8.511157 9.534545 9.312072 2.202314 6.042448 5.588152 1.106825 6.723363 6.308912 6.847757 6.848075 6.979191 5.314137 7.893952 7.777937 6.587495 7.229185 9.927185 9.233228 3.165308 2.630579 8.573152 9.116011 10.265415 9.892488 2.556188 3.115102 6.277397 5.463160 1.787524 0.000000 5.019867 4.691124 7.024357 6.465157 5.997965 8.349989 6.921435 6.531987 9.567614 3.518042 8.457644 9.719679 9.282966 2.197081 7.354607 6.640671 1.105046 8.182885 7.538810 8.269574 7.358007 7.015980 6.131170 8.702549 8.320185 6.465445 6.822372 10.477243 9.714658 3.817352 3.822386 8.715946 8.907429 10.426711 9.693337 2.537404 2.536744 7.562592 6.264207 1.785537 1.786264 0.000000 7.017502 5.815621 5.655532 7.049420 4.725474 5.625591 8.115186 3.450001 6.764584 5.991089 8.508530 8.155175 8.851360 7.366919 2.178671 3.921287 7.919104 1.095933 3.439871 2.179228 5.712952 7.554777 4.727978 4.676147 6.006791 7.940671 9.056027 6.837042 6.706404 6.134813 5.221909 7.830733 9.472260 8.766557 9.882220 7.465018 8.129857 2.507201 5.016627 8.081754 7.407660 8.948022 0.000000 6.390412 4.996455 5.299027 6.399135 4.728133 6.122368 6.688217 3.448678 6.880159 5.538397 7.080828 8.014985 8.100559 6.293928 3.916763 2.175668 7.182666 3.438475 1.096103 2.179631 4.634040 7.372704 5.589594 5.645884 6.980262 5.982783 7.649341 7.447796 6.274025 6.386158 4.851817 6.268948 7.670080 8.998281 9.128953 5.734505 7.055503 5.013960 2.517077 7.891240 6.728707 7.879151 4.346169 0.000000 7.596687 6.191549 6.246368 7.606029 5.459412 6.601118 8.280643 3.940589 7.505518 6.499433 8.612219 8.876112 9.313949 7.578778 3.443344 3.444755 8.220157 2.180849 2.183318 1.095883 5.870125 8.382039 5.935839 5.775573 7.297424 7.807520 9.280708 7.763898 7.084306 7.039576 5.629265 7.778118 9.387800 9.693888 10.389631 7.306427 8.429353 4.348598 4.355907 8.698541 7.607886 9.088645 2.512843 2.512951 0.000000 C18H25NO 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 0 246.19869999999986 AuxInfo=1/0/N:17,14,12,13,20,18,19,9,11,15,16,6,7,10,8,3,4,5,2,1/E:(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,15.3/rA:45ONCCCCCC3CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s2;s7;s9;s11s12;s10;s8;s8;s14;s15;s16;s18s19;s3;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3769638 0.2587650 0.1761946 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= 72885 LenC2= 13120 LenP2D= 41628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.70D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -829.330847907224 -829.445950212140 -0.115102304916 -829.667845717838 -0.221895505698 -829.670424176632 -0.002578458794 -829.685806377039 -0.015382200407 -829.686791170065 -0.000984793025 -829.686829867352 -0.000038697288 -829.686835723234 -0.000005855882 -829.687060166046 -0.000224442812 -829.687060084890 0.000000081157 -829.687060766934 -0.000000682045 -829.687060992676 -0.000000225742 -829.687061004783 -0.000000012107 -829.687061005899 -0.000000001116 -829.687061006011 -0.000000000111 -829.687061006004 0.000000000007 -829.687061006 16 8.252551929437e+02 -5.088765040977e+03 1.853754615043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130586. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.63D+02 6.30D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 4.45D+01 1.86D+00. 135 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.33D-01 3.00D-02. 135 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.66D-05 3.65D-04. 69 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.52D-09 7.36D-06. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.43D-13 3.21D-08. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.23D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 614 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.539 24.391 205.298 -4.425 11.350 173.760 311.963 70.131 345.723 -13.033 30.682 352.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4716.300S 2018-04-13T01:27:02.000+02:00 -18.76714 -14.02909 -9.93644 -9.93127 -9.91602 -9.91014 -9.90808 -9.90732 -9.90698 -9.90688 -9.90450 -9.90259 -9.89766 -9.89751 -9.89590 -9.89579 -9.89538 -9.88857 -9.87936 -9.87591 -0.94556 -0.79181 -0.77046 -0.74874 -0.71797 -0.69531 -0.68534 -0.67538 -0.67115 -0.63042 -0.59767 -0.59044 -0.56154 -0.54657 -0.53387 -0.52034 -0.51065 -0.49719 -0.46913 -0.46023 -0.44080 -0.43077 -0.42024 -0.40836 -0.40378 -0.39657 -0.38762 -0.38197 -0.37880 -0.37389 -0.37195 -0.36419 -0.34725 -0.34300 -0.33708 -0.33004 -0.32564 -0.31895 -0.31472 -0.30623 -0.30308 -0.30024 -0.29678 -0.29333 -0.28408 -0.27989 -0.27758 -0.27235 -0.26407 -0.23606 -0.22726 -0.21809 -0.20770 -0.15787 -0.04195 -0.03902 -0.02064 0.01599 0.06622 0.07965 0.09074 0.09500 0.09764 0.10113 0.10843 0.11139 0.11806 0.12036 0.12726 0.13121 0.13413 0.13685 0.14021 0.14430 0.14659 0.15030 0.15339 0.15589 0.16772 0.17019 0.17454 0.17536 0.18082 0.18498 0.18911 0.19243 0.19962 0.20536 0.21255 0.21854 0.22031 0.22272 0.22791 0.22862 0.23347 0.24475 0.25462 0.25832 0.26676 0.27468 0.27807 0.28369 0.28590 0.28821 0.29286 0.29529 0.30236 0.30733 0.31890 0.32409 0.32983 0.33512 0.33807 0.34363 0.35047 0.35331 0.35664 0.35783 0.36806 0.37065 0.38068 0.38188 0.39097 0.39860 0.40022 0.40501 0.40641 0.41691 0.42307 0.42727 0.43606 0.44201 0.44630 0.45210 0.45787 0.47128 0.47766 0.48529 0.48668 0.49586 0.50955 0.51682 0.52989 0.53477 0.55586 0.57254 0.58099 0.58741 0.61256 0.61500 0.63608 0.63972 0.64633 0.66222 0.66988 0.67378 0.69842 0.73031 0.74036 0.75485 0.77797 0.81851 0.83678 0.86571 0.88273 0.88463 0.90421 0.91367 0.92998 0.93580 0.94112 0.94888 0.96609 0.98416 0.98928 1.00604 1.01379 1.03630 1.04666 1.05952 1.06513 1.07271 1.07462 1.08466 1.09760 1.10200 1.11295 1.12000 1.14165 1.14710 1.15284 1.17772 1.18185 1.19020 1.20950 1.21887 1.24697 1.25688 1.27486 1.29855 1.31561 1.33158 1.38030 1.39650 1.44567 1.48358 1.52024 1.52119 1.68499 1.83181 22.33129 22.42542 22.50955 22.54005 22.55585 22.56180 22.57353 22.62200 22.62718 22.63970 22.66581 22.67540 22.68587 22.69106 22.70960 22.71808 22.72397 22.78290 31.55883 41.56655 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.257657 -0.092505 -0.107862 -0.091340 -0.282151 -0.458098 -0.437833 0.494055 -0.483456 -0.333714 -0.471294 -0.156563 -0.183424 -0.380230 -0.451707 -0.394211 -0.689243 -0.230259 -0.233685 -0.244316 0.231713 0.239245 0.230765 0.221425 0.210228 0.230708 0.211974 0.201827 0.206522 0.196511 0.216450 0.204543 0.205999 0.212287 0.214325 0.204940 0.230501 0.236528 0.266552 0.209558 0.206151 0.219295 0.224678 0.224348 0.228422 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 O N C C C C C C C C C C C C C C C C C C -0.257657 -0.092505 0.123851 0.147905 -0.051386 -0.026445 0.004849 0.494055 -0.075107 0.079247 -0.060752 0.055724 0.030901 0.055210 -0.215179 -0.127659 -0.054239 -0.005581 -0.009337 -0.015895 0.00000 -9.78982707e-03 -6.38790676e-01 -1.60070789e-01 2.13538913e+02 2.43911586e+01 2.05298300e+02 -4.42474630e+00 1.13499464e+01 1.73759637e+02 -4.5561 -0.0009 -0.0008 -0.0004 4.7170 11.7540 35.4251 43.6256 50.3615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2374 43.4835 50.3510 55.3037 69.9130 70.3397 118.1954 155.2035 172.3212 193.4602 210.9767 228.3734 242.6547 246.2356 274.8262 285.8725 309.1706 322.6790 350.0659 394.8128 405.0407 437.4137 465.0888 477.5853 528.1669 560.4962 583.8173 593.8558 617.0721 629.7407 661.6976 706.9013 728.8401 742.0108 759.4143 769.9430 792.1204 825.8746 843.2657 856.8654 863.9230 877.0953 884.1474 899.4429 917.6335 935.1610 945.2838 960.9240 972.0971 979.1304 989.8063 990.4382 996.8299 1006.4590 1025.0489 1036.7530 1055.6515 1057.1926 1076.4911 1092.8587 1097.6865 1111.9045 1124.8298 1126.0221 1136.5320 1164.5499 1171.7662 1183.1047 1189.0506 1198.4129 1212.2569 1233.9630 1242.1328 1252.7907 1259.5374 1273.3601 1283.0307 1291.2692 1295.9373 1301.5741 1307.5147 1310.9210 1321.7365 1332.7808 1340.8126 1350.5238 1356.1754 1368.4157 1385.7020 1388.0218 1389.4643 1439.4237 1442.9671 1460.7307 1463.9386 1467.6255 1475.8609 1479.1962 1481.9233 1484.3528 1486.0169 1591.7917 1613.1086 1662.2815 2891.6809 2907.5202 2964.6429 2971.8902 2974.7737 2982.2495 2989.3274 2991.0684 2999.7948 3017.5200 3022.3422 3027.3942 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