Gaussian 09 GINC-KIMIK2022 CBGUSER 000180876 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.66399999999976 0 1 AuxInfo=1/0/N:20,11,12,14,13,9,16,18,8,23,24,22,21,15,25,10,17,19,26,7,1,5,6,3,4,2/E:(2,3)/CRV:7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:57ClOOOOO1CCCC3CCCCC3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s7;s9;s13;s10;s10;s1s15;s16;s2s17s18;s14;s2;s3s21;s3;s4s23;s4;s5s6s25;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32034.inp" -scrdir="/scratch/" chk=000180876.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180876 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 17 19 21 22 23 24 25 26 57 26 8 10 11 12 9 27 28 13 29 30 15 16 31 32 33 34 35 36 14 37 38 20 39 40 17 41 18 42 19 19 43 44 45 46 22 47 48 49 50 24 51 52 53 54 26 55 56 1.7151 1.3738 1.4561 1.445 1.438 1.451 1.4204 1.3771 0.9959 1.2058 1.5535 1.5297 1.5392 1.5451 1.5334 1.1072 1.1073 1.5346 1.1083 1.1072 1.4076 1.4028 1.0947 1.0962 1.0963 1.095 1.0947 1.0955 1.5353 1.1067 1.107 1.527 1.108 1.1075 1.3913 1.0932 1.3978 1.0914 1.4094 1.3994 1.0881 1.096 1.0958 1.0958 1.5289 1.106 1.1024 1.105 1.1109 1.532 1.1054 1.1083 1.1017 1.1055 1.5185 1.1109 1.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 19 22 24 26 8 8 8 10 10 11 7 7 7 9 9 27 8 8 8 13 13 29 7 7 15 7 7 7 31 31 32 7 7 7 34 34 35 9 9 9 14 14 37 13 13 13 20 20 39 10 10 17 10 10 18 1 1 15 16 16 19 2 2 17 14 14 14 44 44 45 2 2 2 22 22 47 3 3 3 21 21 49 3 3 3 24 24 51 4 4 4 23 23 53 4 4 4 26 26 55 5 5 6 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 21 23 25 57 10 11 12 11 12 12 9 27 28 27 28 28 13 29 30 29 30 30 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 20 39 40 39 40 40 17 41 41 18 42 42 15 19 19 19 43 43 17 18 18 44 45 46 45 46 46 22 47 48 47 48 48 21 49 50 49 50 50 24 51 52 51 52 52 23 53 54 53 54 54 26 55 56 55 56 56 6 25 25 118.2194 115.6201 116.3365 113.0007 110.5992 109.0188 108.8579 112.3161 107.4235 108.5397 113.5406 108.8784 109.7032 109.6408 109.5093 105.2347 111.3069 109.9605 110.044 109.8497 109.8442 105.6838 118.926 122.3791 118.672 112.0966 111.5834 110.9376 108.1455 106.9032 106.9139 111.2956 112.0323 111.2424 107.6993 107.1308 107.1952 111.3934 110.0691 110.0159 109.7798 109.6855 105.7421 111.7128 109.8238 109.9056 109.6902 109.7179 105.8203 120.2101 120.3538 119.4346 121.5632 120.3236 118.112 120.462 118.9823 120.5488 119.2687 120.4446 120.2743 115.2398 124.9432 119.681 111.6005 111.6592 111.1616 107.3951 107.3647 107.4293 107.9142 101.1691 112.3368 112.912 112.0025 110.0386 106.996 104.4621 112.4766 112.212 111.4867 109.0265 109.5819 102.2193 111.637 112.4292 111.2099 109.4603 107.9596 112.3688 102.3973 111.8709 112.5323 109.3671 112.6708 111.8157 102.4902 109.9644 110.4026 109.2444 120.0046 107.7763 132.2172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 23 23 23 22 22 22 25 25 25 24 24 24 57 57 10 10 10 11 11 11 12 12 12 8 8 11 11 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 7 7 16 16 7 7 15 15 9 9 9 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 10 10 41 41 10 10 42 42 1 1 15 15 16 16 43 43 2 2 2 47 47 47 48 48 48 3 3 3 51 51 51 52 52 52 4 4 55 55 56 56 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 17 18 22 47 48 21 49 50 24 51 52 23 53 54 26 55 56 6 25 9 27 28 9 27 28 9 27 28 15 16 15 16 15 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 29 30 13 29 30 13 29 30 14 37 38 14 37 38 14 37 38 17 41 17 41 18 42 18 42 20 39 40 20 39 40 20 39 40 44 45 46 44 45 46 44 45 46 1 19 1 19 19 43 19 43 2 18 2 18 2 17 2 17 3 49 50 3 49 50 3 49 50 4 53 54 4 53 54 4 53 54 5 6 5 6 5 6 140.5858 -43.6852 -93.6651 147.5921 30.287 -125.6235 115.2285 -2.8745 89.8986 -150.6697 -33.7578 107.8582 -15.9804 -133.2145 -78.188 46.2682 163.1596 2.2037 -177.3388 57.1494 179.592 -65.7348 -66.8117 55.6308 170.304 174.9506 -62.6069 52.0664 47.7709 -133.9938 169.8166 -11.9481 -70.9054 107.3299 -174.125 64.4039 -54.6971 62.9354 -58.5357 -177.6368 -55.6877 -177.1588 63.7402 -179.7114 -59.0641 60.9013 -59.9193 60.728 -179.3066 61.7495 -177.6031 -57.6378 179.9563 -58.0779 57.9402 57.9363 179.902 -64.0798 -57.0528 64.9129 -179.0689 179.7213 -58.2685 57.8673 57.6913 179.7015 -64.1626 -58.1469 63.8633 179.9992 178.0364 -1.5198 -0.265 -179.8212 -179.2151 1.1911 -0.9755 179.4307 179.933 -58.1249 57.8988 57.7556 179.6977 -64.2786 -58.0218 63.9202 179.944 60.1309 -60.0812 179.9641 -61.888 177.8999 57.9452 -177.7271 62.0608 -57.8939 -176.8505 2.18 2.7098 -178.2598 0.2891 -178.433 179.8915 1.1695 -7.8517 176.1777 173.1037 -2.8669 -173.933 1.62 4.7913 -179.6558 129.0396 -116.951 5.6766 -120.0048 -5.9954 116.6322 4.886 118.8954 -118.477 -153.2921 -29.1533 94.4476 93.7619 -142.0993 -18.4984 -29.3852 94.7536 -141.6455 -160.1343 20.4007 74.3988 -105.0662 -46.2158 134.3193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 342 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 57 57 57 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= 24753 NPrTT= 122903 LenC2= 20945 LenP2D= 62920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.81D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00232 0.00260 0.00289 0.00297 0.00300 0.00321 0.00361 0.00402 0.00409 0.00448 0.00548 0.00680 0.01400 0.01511 0.01991 0.02054 0.02060 0.02084 0.02111 0.02135 0.02169 0.02321 0.02423 0.02524 0.03341 0.03389 0.03426 0.03479 0.03585 0.04187 0.04590 0.04703 0.04771 0.04803 0.04810 0.04930 0.05234 0.05273 0.05394 0.05483 0.05497 0.05554 0.05580 0.05597 0.05657 0.05794 0.05930 0.05991 0.06001 0.06297 0.06743 0.07593 0.08285 0.08405 0.08413 0.08668 0.08894 0.09164 0.11027 0.11358 0.11535 0.11666 0.12130 0.12186 0.12260 0.12264 0.12619 0.13560 0.14127 0.14252 0.14760 0.14840 0.15193 0.15511 0.15883 0.15960 0.15974 0.15992 0.15995 0.16001 0.16007 0.16016 0.16022 0.16036 0.16079 0.16197 0.18436 0.19682 0.21724 0.21902 0.21961 0.22198 0.22296 0.22753 0.22838 0.24023 0.24408 0.24466 0.24925 0.25810 0.26267 0.26816 0.27515 0.27785 0.28250 0.28922 0.28972 0.29030 0.29264 0.29450 0.29768 0.29888 0.30513 0.30772 0.31620 0.32181 0.32321 0.32495 0.32798 0.32816 0.32850 0.32869 0.32897 0.32901 0.32922 0.32945 0.32959 0.32982 0.33087 0.33159 0.33262 0.33515 0.33606 0.33687 0.34107 0.34132 0.34144 0.34159 0.34173 0.34220 0.34262 0.34295 0.34409 0.34472 0.34667 0.34866 0.35432 0.36814 0.39227 0.39365 0.41738 0.41901 0.42737 0.45080 0.45609 0.45674 0.47008 0.47628 0.49675 0.51072 0.56267 0.57384 1.00153 1.87437 RFO step: Lambda=-7.65717458D-08. 1 2 3 0.00201502 0.00000183 0.00000000 0.00000093 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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0.00023 0.00016 0.00010 0.00003 -0.00004 0.00004 0.00006 0.00014 0.00016 0.00020 0.00018 0.00023 0.00027 0.00024 0.00023 0.00027 0.00024 -0.00089 -0.00085 -0.00101 -0.00099 -0.00095 -0.00111 -0.00093 -0.00090 -0.00105 0.00304 0.00361 0.00327 0.00384 0.00266 0.00323 3.47200 2.63738 2.79384 2.78057 2.77622 2.80134 2.77696 2.62933 1.89757 2.36221 2.96290 2.92353 2.93021 2.94776 2.91977 2.09791 2.09659 2.92126 2.09500 2.09497 2.68869 2.67663 2.08958 2.08672 2.08947 2.08889 2.08837 2.09085 2.92104 2.09901 2.09831 2.91758 2.09609 2.09643 2.64470 2.06795 2.66948 2.06650 2.68015 2.67453 2.06515 2.09087 2.09123 2.08935 2.88185 2.08680 2.08971 2.10330 2.08739 2.89514 2.08601 2.09878 2.09018 2.10150 2.89545 2.09469 2.07924 2.09912 2.00635 2.00426 1.95459 1.92646 1.91070 1.88700 1.95581 1.89834 1.88375 2.02548 1.88048 1.90017 1.90683 1.89425 1.84871 1.96254 1.91171 1.92033 1.90628 1.89984 1.86025 2.08645 2.15552 2.04080 1.94484 1.96061 1.91067 1.88744 1.87690 1.88039 1.93572 1.94676 1.92488 1.88159 1.89024 1.88266 1.97602 1.91152 1.90730 1.90567 1.90551 1.85382 1.97269 1.90385 1.90487 1.91224 1.91215 1.85426 2.10468 2.10768 2.07082 2.13429 2.09289 2.05591 2.07174 2.07077 2.14058 2.10405 2.09352 2.08385 2.03943 2.20232 2.04141 1.93674 1.93780 1.94655 1.87777 1.88110 1.88106 1.95597 1.81842 1.93205 1.90465 1.94557 1.90216 1.89066 1.91621 1.93553 1.90096 1.92456 1.89570 1.98683 1.81566 1.93995 1.91027 1.90873 1.89881 1.87865 1.93330 1.89810 1.92195 1.92114 1.91040 1.93361 1.94334 1.85064 1.92319 1.88758 1.92348 2.16079 1.93392 2.18796 -2.94002 0.20987 -1.72380 2.50246 0.46014 -2.72254 1.48674 -0.60827 1.23479 -2.97050 -0.92988 2.93305 0.83098 -1.26920 -1.50853 0.63831 2.73059 0.13796 -2.97077 1.08426 -3.05556 -1.05814 -1.07648 1.06688 3.06430 -3.12447 -0.98111 1.01631 0.97531 -2.19783 3.10975 -0.06338 -1.09223 2.01782 -3.02996 1.13218 -0.95604 1.10983 -1.01122 -3.09944 -0.97993 -3.10098 1.09399 -3.13228 -1.03470 1.05694 -1.04006 1.05752 -3.13402 1.08564 -3.09996 -1.00832 -3.04343 -0.92049 1.11894 1.11028 -3.04996 -1.01054 -0.89792 1.22503 -3.01873 -3.11061 -0.97943 1.04466 1.04654 -3.10546 -1.08137 -0.97816 1.15303 -3.10607 3.13443 -0.01043 0.02234 -3.12251 -3.12240 0.00406 -0.01159 3.11487 -3.12883 -0.99704 1.02195 1.01991 -3.13149 -1.11250 -0.99992 1.13187 -3.13233 1.04404 -1.04344 3.14156 -1.08304 3.11267 1.01448 -3.11082 1.08489 -1.01330 -3.13176 -0.00516 0.01303 3.13963 -0.01691 3.06028 3.13951 -0.06649 -0.03048 3.10360 3.12609 -0.02301 -3.11642 0.03347 0.08923 -3.04406 1.29440 -2.90526 -0.82663 -2.98394 -0.90041 1.17821 -0.88207 1.20145 -3.00311 -1.51605 0.59316 2.70097 2.74397 -1.43000 0.67780 0.66539 2.77460 -1.40078 1.25048 -1.85762 -0.90798 2.26710 -3.01147 0.16361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000012 0.009012 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726566e-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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 17 19 21 22 23 24 25 26 57 26 8 10 11 12 9 27 28 13 29 30 15 16 31 32 33 34 35 36 14 37 38 20 39 40 17 41 18 42 19 19 43 44 45 46 22 47 48 49 50 24 51 52 53 54 26 55 56 1.8372 1.3956 1.4785 1.4714 1.4692 1.4824 1.4693 1.3914 1.0042 1.25 1.5679 1.5471 1.5506 1.5599 1.5451 1.1102 1.1095 1.5459 1.1086 1.1086 1.4228 1.4164 1.1058 1.1042 1.1057 1.1054 1.1051 1.1064 1.5458 1.1107 1.1104 1.5439 1.1092 1.1094 1.3995 1.0943 1.4126 1.0935 1.4183 1.4153 1.0928 1.1064 1.1066 1.1056 1.525 1.1043 1.1058 1.113 1.1046 1.532 1.1039 1.1106 1.1061 1.1121 1.5322 1.1085 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 19 22 24 26 8 8 8 10 10 11 7 7 7 9 9 27 8 8 8 13 13 29 7 7 15 7 7 7 31 31 32 7 7 7 34 34 35 9 9 9 14 14 37 13 13 13 20 20 39 10 10 17 10 10 18 1 1 15 16 16 19 2 2 17 14 14 14 44 44 45 2 2 2 22 22 47 3 3 3 21 21 49 3 3 3 24 24 51 4 4 4 23 23 53 4 4 4 26 26 55 5 5 6 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 21 23 25 57 10 11 12 11 12 12 9 27 28 27 28 28 13 29 30 29 30 30 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 20 39 40 39 40 40 17 41 41 18 42 42 15 19 19 19 43 43 17 18 18 44 45 46 45 46 46 22 47 48 47 48 48 21 49 50 49 50 50 24 51 52 51 52 52 23 53 54 53 54 54 26 55 56 55 56 56 6 25 25 120.2658 114.9489 114.8433 111.984 110.3868 109.4801 108.1153 112.0617 108.7565 107.9265 116.0535 107.7447 108.8766 109.25 108.5309 105.9201 112.4457 109.5312 110.0258 109.225 108.8523 106.5846 119.5474 123.5014 116.9274 111.4295 112.3391 109.4747 108.14 107.537 107.7381 110.9064 111.5372 110.2885 107.8086 108.3043 107.8705 113.2176 109.5199 109.2824 109.1871 109.1772 106.2166 113.0261 109.0837 109.1401 109.5628 109.5583 106.2422 120.5911 120.7639 118.6448 122.2865 119.9146 117.7936 118.6975 118.6512 122.6458 120.5547 119.9405 119.4033 116.8519 126.1842 116.9624 110.9657 111.0283 111.5295 107.5883 107.7792 107.7774 112.063 104.1886 110.701 109.1256 111.4794 108.9835 108.3273 109.79 110.8966 108.9143 110.2724 108.6165 113.8412 104.0252 111.1475 109.4458 109.3679 108.7959 107.6396 110.7689 108.7482 110.1173 110.0706 109.4675 110.8123 111.3536 106.0443 110.1695 108.143 110.1926 123.802 110.812 125.3575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 23 23 23 22 22 22 25 25 25 24 24 24 57 57 10 10 10 11 11 11 12 12 12 8 8 11 11 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 7 7 16 16 7 7 15 15 9 9 9 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 10 10 41 41 10 10 42 42 1 1 15 15 16 16 43 43 2 2 2 47 47 47 48 48 48 3 3 3 51 51 51 52 52 52 4 4 55 55 56 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 25 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 17 18 22 47 48 21 49 50 24 51 52 23 53 54 26 55 56 6 25 9 27 28 9 27 28 9 27 28 15 16 15 16 15 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 29 30 13 29 30 13 29 30 14 37 38 14 37 38 14 37 38 17 41 17 41 18 42 18 42 20 39 40 20 39 40 20 39 40 44 45 46 44 45 46 44 45 46 1 19 1 19 19 43 19 43 2 18 2 18 2 17 2 17 3 49 50 3 49 50 3 49 50 4 53 54 4 53 54 4 53 54 5 6 5 6 5 -168.5091 11.9616 -98.7752 143.377 26.3616 -156.0946 85.0829 -34.9524 70.8209 -170.131 -53.2136 168.0148 47.578 -72.7619 -86.4484 36.5533 156.4261 7.926 -170.223 62.1442 -175.0523 -60.6096 -61.6692 61.1342 175.5769 -179.0068 -56.2034 58.2393 55.8783 -125.9541 178.1874 -3.645 -62.5795 115.5881 -173.5529 64.9213 -54.7279 63.6233 -57.9026 -177.5518 -56.0967 -177.6226 62.7282 -179.4696 -59.2893 60.5535 -59.5905 60.5898 -179.5674 62.1966 -177.623 -57.7802 -174.4444 -52.8056 64.0433 63.5456 -174.8157 -57.9668 -51.5092 70.1295 -173.0215 -178.2394 -56.1329 59.8393 59.9477 -177.9458 -61.9737 -56.0602 66.0463 -177.9816 179.5664 -0.6177 1.2802 -178.9039 -178.8804 0.2577 -0.6684 178.4698 -179.2906 -57.1483 58.5322 58.4172 -179.4405 -63.7599 -57.3104 64.8319 -179.4876 59.8096 -59.7937 179.9878 -62.0639 178.3328 58.1143 -178.2477 62.149 -58.0695 -179.4269 -0.2927 0.7534 179.8876 -0.9635 175.3528 179.881 -3.8027 -1.7594 177.8143 179.106 -1.3203 -178.5552 1.9159 5.1088 -174.4201 74.1545 -166.4704 -47.3727 -170.9802 -51.6051 67.4926 -50.5522 68.8229 -172.0794 -86.8123 34.0345 154.8119 157.2748 -81.8784 38.899 38.1775 159.0243 -80.1983 71.4733 -106.6408 -52.2108 129.6752 -172.697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.66399999999976 AuxInfo=1/0/N:20,11,12,14,13,9,16,18,8,23,24,22,21,15,25,10,17,19,26,7,1,5,6,3,4,2/E:(2,3)/CRV:7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:57ClOOOOO1CCCC3CCCCC3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s7;s9;s13;s10;s10;s1s15;s16;s2s17s18;s14;s2;s3s21;s3;s4s23;s4;s5s6s25;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983136 0.1058456 0.1006858 -18.74606 -10.04045 -9.97298 -9.96179 -9.95955 -9.95001 -9.93519 -9.93026 -9.92459 -9.92035 -9.91700 -9.91636 -9.91492 -9.91232 -9.89107 -9.88460 -9.88432 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -2.8889 0.2044 1.1398 3.1123 -172.4202 -157.3791 -168.4809 6.2163 -6.2014 1.4753 -6.3268 8.7143 -2.3875 6.2163 -6.2014 1.4753 -3.7154 22.2742 81.2442 17.3816 24.8750 28.7535 10.2006 -9.1898 20.4343 -1.3367 -10400.9105 -2734.6362 -2757.8313 1446.5085 -133.1563 1475.2790 -0.6712 -143.2727 106.6139 -2241.0183 -2145.0246 -889.7428 20.3529 -21.3933 405.0457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.66399999999976 AuxInfo=1/0/N:20,11,12,14,13,9,16,18,8,23,24,22,21,15,25,10,17,19,26,7,1,5,6,3,4,2/E:(2,3)/CRV:7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:57ClOOOOO1CCCC3CCCCC3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s7;s9;s13;s10;s10;s1s15;s16;s2s17s18;s14;s2;s3s21;s3;s4s23;s4;s5s6s25;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002761 0.0802546 0.0767928 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= 311 311 311 312 312 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 24753 NPrTT= 122903 LenC2= 19757 LenP2D= 58381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.39D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 309 309 309 309 309 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1614.66349341988 -1614.74439703483 -0.080903614951 -1615.12776889123 -0.383371856393 -1615.04635117387 0.081417717358 -1615.23608298800 -0.189731814129 -1615.24509479480 -0.009011806798 -1615.24607786467 -0.000983069875 -1615.24636461345 -0.000286748776 -1615.24637277446 -0.000008161012 -1615.24633776343 0.000035011031 -1615.24634324600 -0.000005482574 -1615.24634168366 0.000001562340 -1615.24634372733 -0.000002043671 -1615.24634379676 -0.000000069431 -1615.24634379907 -0.000000002306 -1615.24634379932 -0.000000000251 -1615.24634379934 -0.000000000018 -1615.24634379939 -0.000000000054 -1615.24634380 18 1.609774373785e+03 -9.341859463338e+03 3.340800872049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. -1.13657982e+00 8.04180714e-02 4.48436467e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013998039 0.034821050 -0.035839105 -0.006569671 0.001691861 -0.008381790 0.005955572 -0.016157566 -0.002690446 0.004596427 -0.001623230 0.014134094 -0.011492589 0.023837192 0.013477681 0.048641366 -0.025737021 -0.039803694 -0.001118800 0.002156264 0.005876616 0.001186355 -0.000762132 0.000191716 0.000629246 0.002421352 0.000845838 -0.007836644 0.002249235 0.005511477 -0.001539348 -0.001185104 -0.000976583 -0.000352780 0.000843437 0.004091638 -0.000210278 -0.004832105 -0.002852814 -0.000186045 0.000408635 -0.000804853 -0.002068120 0.004837184 0.001801447 -0.003642098 -0.008858047 0.005233963 -0.020840374 -0.021395068 0.016708630 -0.000006084 -0.003197885 -0.001224910 0.000122356 0.005501101 -0.003145978 -0.003673061 0.000058010 -0.005028239 0.000712442 0.002389151 -0.023457398 0.007089436 -0.005073377 -0.004876616 0.011985996 -0.009740001 0.003126942 0.007897678 -0.004688003 0.011870622 0.000908110 0.001651457 0.014709597 -0.036683176 0.027570436 0.037638965 -0.000674011 -0.001058861 0.001499185 0.000203088 0.000771619 -0.000984681 -0.000227506 0.001573088 0.000140930 -0.002163112 0.000976237 0.000184424 0.004020107 -0.004805619 0.002888858 -0.001971930 -0.003613902 -0.003785689 -0.002672770 0.003867477 0.004303795 0.004654784 -0.005617700 0.001934527 0.003854762 0.005453651 -0.003159938 -0.005611585 0.002051133 0.004788265 -0.001886363 -0.000473886 0.001462735 0.001739880 0.000957477 -0.001136533 0.001257398 0.000246650 0.000239141 -0.000373470 -0.000762258 0.001332790 0.001653389 0.000422931 -0.000042247 -0.001206969 -0.000348928 0.000468406 -0.000101743 -0.004038233 -0.001315589 0.004300485 0.005139641 -0.001046505 -0.004151674 0.001081096 0.005496597 -0.004024055 -0.000816793 -0.005669402 0.004298283 -0.005509175 0.003159047 0.004148912 -0.000803031 0.001019844 -0.002685426 0.003876855 -0.006081703 -0.001036446 -0.005302803 -0.002875717 -0.000767465 0.004642897 0.007039346 -0.003003946 -0.003044441 0.003443305 -0.001043133 0.000884057 -0.002096433 -0.000590650 -0.005788935 -0.007023098 0.000861972 0.004129720 -0.000431603 -0.004805467 0.004294617 -0.010213917 0.000500708 -0.005571406 0.000325058 0.048641366 0.009781917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1615.29679502018 -1615.29681268186 -0.000017661680 -1615.29681222646 0.000000455402 -1615.29681284471 -0.000000618254 -1615.29681285694 -0.000000012222 -1615.29681287165 -0.000000014717 -1615.29681287216 -0.000000000512 -1615.29681287227 -0.000000000110 -1615.29681287227 0.000000000009 -1615.29681287 9 1.608259381402e+03 -8.984967030840e+03 3.163455016090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711255 -18.801445 -18.796851 -18.779487 -18.767351 -18.763100 -10.032237 -9.976177 -9.964094 -9.962997 -9.962254 -9.951726 -9.947556 -9.946352 -9.921278 -9.915186 -9.914821 -9.908818 -9.907862 -9.890229 -9.885435 -9.884761 -9.884216 -9.883979 -9.883496 -9.876959 -9.190033 -7.015411 -7.002938 -7.001344 -1.009259 -0.974273 -0.945423 -0.930922 -0.930129 -0.808316 -0.769919 -0.741957 -0.719182 -0.711444 -0.695507 -0.676037 -0.666518 -0.658012 -0.643088 -0.618500 -0.601460 -0.590760 -0.564715 -0.552080 -0.546686 -0.536077 -0.532366 -0.509280 -0.491067 -0.485762 -0.463206 -0.457355 -0.451688 -0.436041 -0.432720 -0.418731 -0.416036 -0.412705 -0.412334 -0.404500 -0.397892 -0.391524 -0.386504 -0.383004 -0.376956 -0.374029 -0.372348 -0.366025 -0.364747 -0.362418 -0.360092 -0.350249 -0.339213 -0.337733 -0.333967 -0.330481 -0.327361 -0.325272 -0.310874 -0.308578 -0.298141 -0.296335 -0.290225 -0.286550 -0.283899 -0.281340 -0.278257 -0.271121 -0.270160 -0.270037 -0.267722 -0.266637 -0.258711 -0.240640 -0.226101 -0.216605 -0.205765 -0.192630 -0.059178 -0.044403 -0.032022 -0.024774 0.042559 0.053159 0.056777 0.070083 0.077839 0.081908 0.089009 0.093228 0.096770 0.098099 0.103771 0.108349 0.109153 0.110694 0.113004 0.117781 0.122344 0.125012 0.133693 0.138468 0.140553 0.143864 0.146208 0.148429 0.153219 0.157318 0.159131 0.160895 0.166618 0.168594 0.176993 0.178894 0.179509 0.180449 0.182689 0.184016 0.190837 0.191236 0.194891 0.200660 0.202340 0.206283 0.211015 0.215634 0.217206 0.225005 0.227633 0.234999 0.236470 0.243507 0.246673 0.252866 0.261375 0.262330 0.271519 0.272740 0.277581 0.282144 0.288916 0.290295 0.300456 0.301800 0.308506 0.312525 0.314519 0.315370 0.322192 0.324924 0.326974 0.333520 0.337799 0.340566 0.348493 0.352012 0.356552 0.363941 0.367354 0.372243 0.376125 0.380527 0.387969 0.393312 0.396384 0.399318 0.402794 0.415365 0.418946 0.427889 0.432623 0.437937 0.439427 0.442754 0.446182 0.452493 0.465086 0.469661 0.480954 0.490024 0.490945 0.500258 0.501946 0.507165 0.510147 0.536861 0.540547 0.554868 0.559580 0.578426 0.581477 0.588282 0.590452 0.615769 0.624601 0.646929 0.662828 0.676390 0.685302 0.693144 0.703422 0.713930 0.729519 0.739954 0.754153 0.764597 0.784725 0.795086 0.810755 0.822411 0.843561 0.852049 0.859020 0.868101 0.869198 0.881338 0.892301 0.897545 0.906149 0.920610 0.934979 0.941424 0.944978 0.955056 0.963756 0.970611 0.981850 0.992714 0.999991 1.005442 1.020486 1.024514 1.027007 1.033991 1.059368 1.063619 1.073512 1.079760 1.085954 1.089519 1.102702 1.103721 1.107878 1.115644 1.118596 1.130460 1.134287 1.152421 1.161259 1.179626 1.185072 1.189997 1.192672 1.200109 1.219892 1.232834 1.242295 1.259625 1.262569 1.273356 1.291487 1.324727 1.332463 1.362770 1.370207 1.386855 1.439969 1.510343 1.526097 1.591651 1.658402 1.720340 1.744034 1.838727 5.893616 5.910590 5.959073 8.854005 22.307974 22.349385 22.468418 22.501269 22.508409 22.553663 22.556346 22.581647 22.592567 22.610753 22.614413 22.619446 22.640316 22.649970 22.662386 22.682731 22.698917 22.724406 22.740772 22.800319 41.461087 41.504214 41.524412 41.527188 41.571631 217.758576 137.016901 29.115943 29.116009 29.118453 29.118292 29.117235 15.958109 15.955893 15.954634 15.957654 15.958192 15.958819 15.958331 15.958021 15.959949 15.954365 15.953872 15.953789 15.953905 15.957375 15.958903 15.956013 15.956238 15.958340 15.957472 15.957720 21.398506 20.480050 20.496326 20.498574 2.506399 2.511870 2.458110 2.818887 2.592348 1.995053 1.995842 1.646714 1.551858 1.390237 1.663289 1.782193 1.573928 1.672477 1.793623 1.348071 1.399055 1.698268 1.679855 1.560544 1.681416 1.555335 1.462364 1.198189 1.355091 1.522871 1.410640 1.436284 1.367354 1.431253 1.176995 1.205000 1.469724 1.220044 1.667890 1.500925 1.053625 1.813905 1.534382 1.301070 1.307090 1.241750 1.192648 1.527411 1.218848 1.272517 1.257191 1.332317 1.289080 1.255335 1.152305 2.062483 1.506109 1.110038 1.167577 1.206897 1.503511 1.879378 1.924625 1.317743 2.025838 1.281526 1.539601 1.889514 1.540599 1.680757 1.955695 2.122213 1.562353 2.309650 1.531855 2.236949 2.286784 1.824643 2.352683 1.463989 1.757756 2.587280 2.158272 2.005148 1.868023 1.136108 2.135570 1.525141 1.020614 1.745302 1.021418 1.373270 1.120530 1.430274 1.311044 1.198886 1.320749 1.179363 1.310358 1.231714 1.143927 1.447029 1.483058 1.198746 1.563550 0.985074 1.737026 1.269165 1.169076 1.095299 1.359975 1.356605 1.415074 1.346261 1.180099 1.592249 1.166375 1.056353 1.182968 1.209315 1.639576 1.214163 1.319045 1.470646 1.511431 1.484399 1.402714 1.295866 1.487469 1.410740 1.601646 1.534087 1.457431 1.650342 1.471445 1.539010 1.415111 1.460165 1.382416 1.370998 1.654031 1.436143 1.755654 1.773855 1.617325 1.547946 1.724946 1.840333 1.670096 1.748486 1.548522 2.003998 1.668608 1.659238 1.892897 1.496549 1.808219 1.847466 1.903555 1.789600 2.013930 1.901680 1.957199 1.997064 2.088903 1.979819 2.087027 2.121949 1.927832 2.004709 1.957364 1.900890 2.084636 1.793583 1.883648 2.191862 2.044023 1.863711 2.038478 1.985870 2.495182 2.564417 2.304043 1.983640 2.488680 1.968124 1.955088 2.055226 2.520884 2.158356 1.986993 2.275169 2.029108 2.857634 2.551099 2.454153 2.397294 2.341154 2.684521 2.480648 2.274951 2.678021 2.281283 3.055703 2.525715 2.653280 2.540000 2.682099 2.580654 2.753507 2.652809 2.808514 2.662224 2.848457 2.939038 2.795443 2.885824 2.833426 2.861364 2.860817 2.971824 2.832349 3.060016 2.957517 3.029645 3.019762 2.902167 2.948711 2.890594 2.946257 2.923781 2.870761 2.620477 2.943170 2.811461 2.982298 2.737760 2.768655 2.583633 2.760586 2.669502 2.761099 2.844171 2.819382 2.863560 2.723786 2.701322 2.750601 2.676780 2.657140 2.765752 2.678729 2.763617 2.759034 2.999847 2.623683 3.015794 2.948769 3.037085 2.721979 2.950020 3.018391 3.134677 2.751659 2.934786 2.927528 3.157567 3.061241 2.939039 4.823060 5.124641 5.165481 5.128098 5.442541 16.514606 16.577000 16.510609 34.879135 57.406346 57.407071 57.403486 57.408088 57.415232 57.405775 57.385120 57.408225 57.385859 57.407048 57.389443 57.396897 57.397400 57.396615 57.392832 57.387051 57.381839 57.390479 57.398206 57.384702 105.854418 105.848132 105.845006 105.843954 105.839958 561.982871 1.608259381402D+03 PT47223S 2017-09-20T07:25:39.000+02:00 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74381 1.22405 0.97444 1.00931 1.08706 0.92142 1.79714 1.79304 1.79911 0.22737 0.22768 0.22737 0.85639 0.80518 0.87965 0.82035 0.72735 0.85797 1.13227 0.85941 0.94006 0.89833 1.14024 1.18261 1.13509 0.31638 0.32719 0.33905 1.13230 0.85948 0.93924 0.88467 1.32918 1.13810 0.97769 0.48014 0.37526 0.16452 1.13230 0.85946 0.94090 0.88749 1.23886 0.99302 1.21225 0.41519 0.16667 0.40755 1.13230 0.85944 0.94714 0.88403 1.23794 1.03647 1.19275 0.47502 0.24451 0.40764 1.13243 0.85920 0.97038 0.84408 1.05494 1.27528 1.08973 0.29105 0.42988 0.27117 1.17433 0.81389 0.72284 0.52407 0.86004 0.86925 0.85832 0.00359 0.00247 -0.02761 1.17431 0.81410 0.72230 0.65527 0.88964 0.87625 0.89147 0.14591 0.13900 0.14434 1.17426 0.81417 0.72171 0.62917 0.89726 0.88634 0.88646 0.11803 0.13900 0.11589 1.17436 0.81384 0.75063 0.42931 0.83509 0.91648 0.84671 0.07848 -0.34628 -0.01081 1.17421 0.81421 0.72357 0.71972 0.90703 0.89734 0.92098 0.20853 0.18523 0.24774 1.17424 0.81418 0.72557 0.71192 0.91014 0.91871 0.88875 0.19787 0.23427 0.18142 1.17429 0.81421 0.72449 0.61157 0.89311 0.88202 0.88567 0.12893 0.13681 0.10630 1.17428 0.81427 0.72463 0.60096 0.89198 0.88475 0.88413 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74383 1.22402 0.97480 1.00987 1.08777 0.93379 1.79720 1.78864 1.80150 0.22767 0.22848 0.22770 0.85240 0.74291 0.90419 0.86635 0.69780 0.94978 1.13230 0.85938 0.94140 0.90501 1.12845 1.13847 1.16913 0.32728 0.32092 0.34402 1.13237 0.85942 0.94233 0.90702 1.12479 1.28759 1.00177 0.38965 0.44621 0.20404 1.13242 0.85936 0.94655 0.91513 1.14436 1.02448 1.23053 0.33966 0.26596 0.43263 1.13234 0.85942 0.95023 0.88936 1.02447 1.21899 1.20919 0.22817 0.45930 0.45397 1.13256 0.85914 0.98006 0.84793 1.25915 1.07595 1.03407 0.42588 0.33013 0.28401 1.17439 0.81390 0.72249 0.53975 0.84838 0.86276 0.85245 0.03043 -0.00087 -0.01800 1.17433 0.81412 0.72263 0.65576 0.88355 0.88018 0.88076 0.14505 0.15201 0.10752 1.17428 0.81419 0.72180 0.63186 0.90032 0.88450 0.87480 0.14171 0.14671 0.09677 1.17441 0.81389 0.75149 0.43761 0.85681 0.90476 0.81458 -0.01109 -0.34508 0.08722 1.17425 0.81424 0.72242 0.72734 0.90736 0.88196 0.91803 0.23032 0.16871 0.24349 1.17428 0.81422 0.72525 0.71055 0.91697 0.90927 0.86963 0.21759 0.22518 0.15860 1.17432 0.81422 0.72416 0.61700 0.89309 0.88011 0.87619 0.13830 0.14376 0.08553 1.17431 0.81428 0.72434 0.60820 0.89352 0.88184 0.87393 0.14016 0.13586 0.11386 1.17434 0.81394 0.74867 0.53374 0.86068 0.94823 0.82160 0.10435 0.20794 0.17634 1.17437 0.81394 0.74744 0.59049 0.86773 0.93606 0.81458 0.13061 0.16160 0.20335 1.17444 0.81380 0.73385 0.76355 0.87973 0.77951 0.88714 0.16483 -0.03383 0.21833 1.17432 0.81401 0.74801 0.53908 0.87810 0.92883 0.82824 0.08416 0.12947 0.21294 1.17441 0.81392 0.77217 0.28705 0.78743 0.94400 0.81324 0.06260 -0.21640 0.10194 1.17426 0.81436 0.72500 0.68437 0.89987 0.89065 0.90831 0.20228 0.18345 0.21432 1.17441 0.81410 0.74771 0.63758 0.92782 0.77851 0.88165 0.12493 0.10502 0.14863 1.17440 0.81415 0.74694 0.61597 0.90453 0.90765 0.78326 0.10603 0.14538 0.04361 1.17441 0.81417 0.74707 0.60587 0.87167 0.90452 0.81178 0.14730 0.12658 0.08773 1.17443 0.81416 0.74823 0.62052 0.81491 0.90113 0.86983 0.10501 0.08990 0.12851 1.17438 0.81415 0.74774 0.63526 0.93618 0.72737 0.94155 0.17558 0.02777 0.15074 1.17471 0.81405 0.81669 0.21474 0.79916 0.81219 0.80888 0.09384 0.13661 0.11516 0.51369 0.28941 0.51602 0.29062 0.51282 0.27430 0.51527 0.28581 0.51165 0.27406 0.51290 0.25860 0.51124 0.26864 0.51060 0.26692 0.51313 0.26993 0.51105 0.27917 0.51344 0.30157 0.51332 0.29819 0.51400 0.28800 0.51423 0.29218 0.51325 0.23082 0.51809 0.23259 0.50980 0.21666 0.51086 0.27794 0.51098 0.28013 0.51136 0.27333 0.51208 0.25098 0.51229 0.26862 0.51194 0.29255 0.50794 0.23392 0.51378 0.27219 0.51004 0.28301 0.50620 0.22822 0.51326 0.28911 0.50993 0.27912 0.51077 0.24273 0.45679 0.14994 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.058712 -0.266371 -0.295189 -0.291089 -0.425431 -0.228884 0.174309 -0.415918 -0.386959 0.515395 -0.788111 -0.721552 -0.346684 -0.360292 -0.389830 -0.440156 -0.381356 -0.337178 0.459648 -0.696875 -0.340361 -0.241927 -0.291109 -0.266633 -0.330722 0.213977 0.196894 0.193361 0.212882 0.198916 0.214286 0.228502 0.220124 0.222484 0.216933 0.209780 0.184988 0.188487 0.198003 0.193588 0.255936 0.249314 0.273538 0.211196 0.208891 0.215307 0.236949 0.219086 0.195514 0.258140 0.214026 0.206956 0.265582 0.197627 0.210944 0.246506 0.393272 0.00000 -7.78635362e-01 -1.35111515e+00 9.04582477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9791 -3.4342 2.2992 4.5822 -166.7600 -164.6032 -157.5108 -12.9080 6.6141 5.6688 -3.8020 -1.6452 5.4472 -12.9080 6.6141 5.6688 -40.2273 -89.4546 30.4120 -4.3243 -81.9537 94.0428 28.1399 -50.6826 26.0550 15.6497 -14757.3511 -2861.8361 -2328.3243 997.9227 0.7698 1102.3558 217.8598 -321.5989 252.0571 -3014.0951 -2718.6687 -854.4845 203.5055 -70.7024 324.7534 0 -1615.2968129 3.211E-9 2.092E-5 -2.8267221,-1.2231747,4.0498968,-9.5967815,4.9174552,4.2145905 C01 [X(C20H31Cl1O5)] -0.7786354 -1.3511152 0.9045825 @ 0.000024727 0.000030685 -0.000023444 -0.000026438 -0.000023722 0.000008579 0.000008167 0.000006048 0.000023485 -0.000063643 -0.000109813 -0.000026642 0.000031180 -0.000000280 -0.000019386 0.000003284 -0.000002779 -0.000020594 0.000019181 0.000008110 0.000029428 -0.000016813 0.000007329 -0.000016623 0.000008494 0.000003059 0.000004562 0.000003445 -0.000029578 0.000003874 -0.000007851 -0.000005089 -0.000007431 -0.000009346 -0.000001345 -0.000017732 0.000002968 0.000002521 -0.000007349 -0.000004201 0.000008253 0.000002092 0.000026396 0.000022782 -0.000022231 -0.000012073 0.000012593 -0.000000758 -0.000054018 -0.000033232 0.000036142 -0.000010171 -0.000005740 0.000004119 0.000037101 -0.000007520 -0.000023445 0.000008372 0.000003202 -0.000002561 -0.000000208 0.000037003 0.000004297 0.000012442 -0.000022218 -0.000004401 -0.000028936 -0.000027779 -0.000018553 0.000017461 0.000012176 -0.000022313 0.000018033 0.000162087 0.000056101 0.000015291 -0.000021605 0.000029820 0.000002253 -0.000002131 0.000002353 0.000004428 0.000003625 -0.000000096 0.000001685 -0.000000178 -0.000003381 -0.000002634 0.000002933 -0.000001185 -0.000000583 0.000001373 -0.000000780 -0.000001948 0.000009822 -0.000000817 -0.000000158 0.000005805 0.000000993 -0.000000370 0.000004274 0.000001500 -0.000000485 0.000001736 0.000004218 0.000002196 0.000003285 -0.000000411 0.000001451 0.000005029 -0.000001436 0.000003026 0.000003186 -0.000000767 0.000004460 0.000001188 -0.000000934 0.000000071 0.000003391 -0.000003845 -0.000001870 -0.000002985 0.000002598 -0.000001489 0.000001525 0.000001719 0.000005121 0.000002996 0.000004408 0.000001849 0.000002900 -0.000003168 0.000001807 0.000005596 -0.000001999 0.000001571 0.000003345 -0.000001429 -0.000003986 -0.000004031 0.000003113 0.000001648 -0.000006834 0.000002280 0.000001479 -0.000000587 0.000001378 -0.000004865 -0.000002746 0.000002900 0.000005328 -0.000005175 0.000002222 -0.000002892 -0.000003978 0.000003961 0.000000168 -0.000002665 0.000000045 -0.000006919 -0.000000302 0.000013830 -0.000005483 -0.000031320 -0.000007387 -0.000003944 -0.000015706 -0.000003363 -0.000003757 -0.000008517 0.000014444 355.66399999999976 AuxInfo=1/0/N:20,11,12,14,13,9,16,18,8,23,24,22,21,15,25,10,17,19,26,7,1,5,6,3,4,2/E:(2,3)/CRV:7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:57ClOOOOO1CCCC3CCCCC3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s7;s9;s13;s10;s10;s1s15;s16;s2s17s18;s14;s2;s3s21;s3;s4s23;s4;s5s6s25;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000180876 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H31ClO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.66399999999976 0 1 AuxInfo=1/0/N:20,11,12,14,13,9,16,18,8,23,24,22,21,15,25,10,17,19,26,7,1,5,6,3,4,2/E:(2,3)/CRV:7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:57ClOOOOO1CCCC3CCCCC3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s7;s9;s13;s10;s10;s1s15;s16;s2s17s18;s14;s2;s3s21;s3;s4s23;s4;s5s6s25;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2049.inp" -scrdir="/scratch/" chk=000180876-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 000180876 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000415 0.000086 0.087400 0.022878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.185316e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2597.9558086512 330 760 330 104 104 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 57 57 57 1.00e+00 60 F C20H31ClO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.66399999999976 AuxInfo=1/0/N:20,11,12,14,13,9,16,18,8,23,24,22,21,15,25,10,17,19,26,7,1,5,6,3,4,2/E:(2,3)/CRV:7.3,8.3,14.3,16.3,17.3,18.3,19.3,23.1/rA:57ClOOOOO1CCCC3CCCCC3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s7;s7;s9;s13;s10;s10;s1s15;s16;s2s17s18;s14;s2;s3s21;s3;s4s23;s4;s5s6s25;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002761 0.0802546 0.0767928 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= 24753 NPrTT= 122903 LenC2= 19757 LenP2D= 58381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.39D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 309 309 309 309 309 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1614.73146462312 -1614.75448407587 -0.023019452752 -1615.12586831347 -0.371384237598 -1614.60588760723 0.519980706239 -1615.24611268470 -0.640225077467 -1615.28910558578 -0.042992901082 -1615.29637755693 -0.007271971151 -1615.29674336972 -0.000365812789 -1615.29676955711 -0.000026187394 -1615.29673322969 0.000036327422 -1615.29673617021 -0.000002940516 -1615.29673494682 0.000001223392 -1615.29673764058 -0.000002693761 -1615.29673794743 -0.000000306852 -1615.29673795951 -0.000000012078 -1615.29673795993 -0.000000000419 -1615.29673795994 -0.000000000011 -1615.29673795991 0.000000000025 -1615.29673796 18 1.608259781045e+03 -8.984968129775e+03 3.163455802119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523192 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= 670000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 3.24D+02 8.54D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 8.80D+01 1.74D+00. 171 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 4.76D-01 4.75D-02. 171 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.96D-04 1.04D-03. 90 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.37D-08 9.86D-06. 7 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 2.15D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.69D-15 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 783 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.130 -18.436 242.417 20.960 2.139 211.576 410.712 -65.645 451.960 61.141 23.395 360.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10220.900S 2017-09-20T08:08:38.000+02:00 -100.71125 -18.80144 -18.79683 -18.77948 -18.76733 -18.76310 -10.03224 -9.97615 -9.96407 -9.96300 -9.96225 -9.95172 -9.94755 -9.94635 -9.92128 -9.91517 -9.91481 -9.90881 -9.90785 -9.89023 -9.88543 -9.88477 -9.88422 -9.88398 -9.88350 -9.87696 -9.19003 -7.01541 -7.00293 -7.00134 -1.00926 -0.97426 -0.94542 -0.93092 -0.93012 -0.80832 -0.76992 -0.74196 -0.71918 -0.71144 -0.69550 -0.67603 -0.66652 -0.65801 -0.64308 -0.61850 -0.60146 -0.59075 -0.56471 -0.55208 -0.54668 -0.53607 -0.53236 -0.50928 -0.49107 -0.48576 -0.46320 -0.45735 -0.45168 -0.43603 -0.43272 -0.41872 -0.41603 -0.41270 -0.41233 -0.40449 -0.39789 -0.39152 -0.38650 -0.38300 -0.37695 -0.37403 -0.37234 -0.36602 -0.36475 -0.36242 -0.36009 -0.35024 -0.33921 -0.33773 -0.33397 -0.33048 -0.32736 -0.32527 -0.31087 -0.30858 -0.29814 -0.29633 -0.29022 -0.28655 -0.28389 -0.28134 -0.27825 -0.27112 -0.27016 -0.27004 -0.26772 -0.26663 -0.25871 -0.24064 -0.22609 -0.21659 -0.20576 -0.19261 -0.05917 -0.04438 -0.03200 -0.02477 0.04258 0.05317 0.05678 0.07008 0.07785 0.08191 0.08902 0.09324 0.09677 0.09811 0.10377 0.10836 0.10917 0.11070 0.11301 0.11778 0.12235 0.12501 0.13370 0.13847 0.14056 0.14387 0.14622 0.14844 0.15323 0.15732 0.15914 0.16090 0.16662 0.16860 0.17700 0.17890 0.17951 0.18045 0.18269 0.18402 0.19084 0.19125 0.19490 0.20066 0.20235 0.20629 0.21102 0.21564 0.21721 0.22501 0.22763 0.23500 0.23648 0.24352 0.24669 0.25287 0.26138 0.26233 0.27154 0.27274 0.27760 0.28216 0.28898 0.29033 0.30048 0.30180 0.30853 0.31254 0.31453 0.31540 0.32220 0.32496 0.32699 0.33353 0.33782 0.34058 0.34849 0.35202 0.35656 0.36395 0.36739 0.37226 0.37613 0.38052 0.38798 0.39333 0.39639 0.39932 0.40279 0.41538 0.41897 0.42792 0.43263 0.43794 0.43944 0.44277 0.44620 0.45253 0.46509 0.46966 0.48095 0.49002 0.49094 0.50025 0.50196 0.50716 0.51014 0.53688 0.54055 0.55486 0.55959 0.57846 0.58147 0.58833 0.59047 0.61576 0.62460 0.64692 0.66284 0.67639 0.68531 0.69315 0.70341 0.71392 0.72951 0.73995 0.75417 0.76460 0.78473 0.79510 0.81075 0.82240 0.84356 0.85206 0.85903 0.86810 0.86919 0.88136 0.89230 0.89756 0.90615 0.92062 0.93499 0.94144 0.94498 0.95507 0.96377 0.97062 0.98186 0.99272 1.00000 1.00545 1.02049 1.02453 1.02701 1.03402 1.05939 1.06361 1.07351 1.07978 1.08595 1.08952 1.10270 1.10373 1.10787 1.11564 1.11860 1.13046 1.13429 1.15242 1.16126 1.17963 1.18509 1.19000 1.19267 1.20011 1.21990 1.23284 1.24230 1.25961 1.26259 1.27335 1.29149 1.32473 1.33248 1.36277 1.37020 1.38692 1.44000 1.51033 1.52609 1.59165 1.65842 1.72036 1.74404 1.83878 5.89359 5.91061 5.95904 8.85401 22.30799 22.34938 22.46842 22.50128 22.50841 22.55367 22.55634 22.58165 22.59257 22.61075 22.61441 22.61945 22.64032 22.64998 22.66239 22.68273 22.69892 22.72441 22.74078 22.80033 41.46109 41.50422 41.52443 41.52719 41.57165 217.75858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.058780 -0.266473 -0.295204 -0.291134 -0.425454 -0.228892 0.173546 -0.415629 -0.386956 0.516122 -0.787841 -0.721461 -0.346651 -0.360114 -0.389880 -0.440367 -0.381483 -0.337571 0.460189 -0.696949 -0.340384 -0.241905 -0.291253 -0.266440 -0.330716 0.214005 0.196848 0.193313 0.212857 0.198910 0.214265 0.228475 0.220068 0.222498 0.216940 0.209777 0.184970 0.188467 0.197955 0.193544 0.255833 0.249314 0.273646 0.211207 0.208901 0.215307 0.236939 0.219083 0.195537 0.258134 0.214088 0.206965 0.265521 0.197592 0.210932 0.246505 0.393285 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O O O C C C C C C C C C C C C C C C C C C C C -0.058780 -0.266473 -0.295204 -0.291134 -0.032169 -0.228892 0.173546 -0.025468 0.024811 0.516122 -0.125033 -0.072247 0.026786 0.031385 -0.134047 -0.191053 -0.381483 -0.063925 0.460189 -0.061534 0.115639 0.211767 0.129800 0.196674 0.126720 0.214005 0.00000 -4.62907422e-01 1.73416332e+00 1.70588662e-01 2.86129639e+02 -1.84356521e+01 2.42417255e+02 2.09599335e+01 2.13868627e+00 2.11576343e+02 -9.4236 -6.2371 -3.3716 0.0010 0.0011 0.0013 10.0967 13.0950 18.1056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4518 11.9829 17.8504 26.6256 28.3393 41.1900 52.5601 56.5696 75.1789 77.2199 93.4883 97.2305 117.0062 124.1354 136.6908 151.7639 154.0850 158.1750 169.8373 198.6119 223.8341 228.1550 228.7590 237.0153 245.9735 261.2766 272.5602 288.1602 293.8083 301.8549 314.5614 331.5400 348.8357 367.3251 384.5707 400.0543 417.8022 437.7983 442.6370 475.6620 500.4172 507.2222 525.2149 537.8194 548.0469 612.7445 644.7455 667.3003 679.8160 716.7388 723.2455 726.3398 748.0544 751.0589 780.9838 800.9019 817.0978 825.7479 837.7901 859.5041 875.1618 888.8282 897.5817 900.5355 919.4213 936.7528 945.5280 960.3073 967.5323 979.3471 993.4805 997.5551 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