Gaussian 09 GINC-KIMIK2019 CBGUSER 000217715 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:21,22,9,10,23,11,19,20,6,7,8,14,12,13,17,18,4,5,15,16,3,2,1/E:(1,2)(7,8)(15,16)/CRV:5.3,7.3,8.3,15.3,16.3,19.3,20.3,23.1/rA:53O1NNCCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s7;s2s11;s2;s13;s1s3s14;s3;s16;s16;s17;s18;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13490.inp" -scrdir="/scratch/" chk=000217715.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 000217715 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 15 5 12 13 15 16 44 5 6 7 24 8 25 9 26 27 11 28 29 10 30 31 10 32 33 34 35 12 36 37 38 39 14 40 41 15 42 43 17 18 19 21 20 22 23 45 23 46 47 48 49 50 51 52 53 1.2178 1.4985 1.4982 1.4955 1.4049 1.4435 1.0178 1.555 1.5404 1.5393 1.1196 1.5465 1.123 1.534 1.106 1.1074 1.5325 1.1049 1.1064 1.5329 1.1048 1.1061 1.5344 1.107 1.1059 1.1071 1.1062 1.5375 1.1049 1.1083 1.1116 1.1111 1.5417 1.1116 1.1131 1.5156 1.1102 1.1087 1.416 1.4133 1.4002 1.4953 1.4045 1.4908 1.397 1.0879 1.394 1.0885 1.0989 1.0981 1.1002 1.0977 1.0957 1.1093 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 5 5 12 15 15 16 5 5 5 6 6 7 2 2 2 4 4 8 4 4 4 9 9 26 4 4 4 11 11 28 5 5 5 10 10 30 6 6 6 10 10 32 8 8 8 9 9 34 7 7 7 12 12 36 2 2 2 11 11 38 2 2 2 14 14 40 13 13 13 15 15 42 1 1 3 3 3 17 16 16 19 16 16 20 17 17 23 18 18 23 17 17 17 47 47 48 18 18 18 50 50 51 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 12 13 13 16 44 44 6 7 24 7 24 24 4 8 25 8 25 25 9 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 3 14 14 17 18 18 19 21 21 20 22 22 23 45 45 23 46 46 47 48 49 48 49 49 50 51 52 51 52 52 20 53 53 113.0035 112.6428 111.4916 124.0715 120.2983 114.884 110.1143 111.4635 107.2121 111.9452 108.1012 107.8037 108.3152 114.5664 106.0594 111.6039 107.688 108.2592 112.8871 109.6838 109.0668 109.7448 109.4282 105.7803 110.0228 110.0876 110.1861 110.1798 110.2522 106.0442 110.6636 110.3328 110.0269 109.8418 109.8708 106.0015 111.3417 109.7946 109.83 109.7401 109.959 106.0369 111.2207 109.8988 109.8299 109.8629 109.9525 105.9404 111.0955 110.4391 109.7045 109.6691 109.4044 106.413 109.5689 112.6764 108.0633 109.9818 109.5906 106.8761 107.9089 113.7969 110.6394 109.786 108.8732 105.7544 110.336 108.8904 110.0706 111.6237 110.5473 105.2477 122.252 124.0983 113.6325 118.5061 120.8418 120.6258 119.1355 121.1238 119.7406 118.7259 121.6616 119.6113 120.4219 119.86 119.7158 120.7665 119.4739 119.7595 112.2234 111.5615 111.4535 106.8243 106.5134 107.9758 112.0047 113.0467 109.7993 107.6321 106.7633 107.2921 120.3191 119.7839 119.8968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 16 16 44 44 15 15 44 44 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 5 5 5 6 6 6 24 24 24 2 2 2 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 36 36 36 37 37 37 2 2 2 40 40 40 41 41 41 13 13 42 42 43 43 3 3 18 18 3 3 17 17 16 16 21 21 16 16 16 19 19 19 16 16 22 22 16 16 16 20 20 20 17 17 45 45 18 18 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 8 25 4 8 25 11 38 39 11 38 39 14 40 41 14 40 41 1 14 1 14 17 18 17 18 2 8 25 2 8 25 2 8 25 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 10 32 33 10 32 33 10 32 33 12 36 37 12 36 37 12 36 37 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 2 38 39 2 38 39 2 38 39 15 42 43 15 42 43 15 42 43 1 3 1 3 1 3 19 21 19 21 20 22 20 22 23 45 23 45 47 48 49 47 48 49 23 46 23 46 50 51 52 50 51 52 20 53 20 53 19 53 19 53 -59.1912 66.1012 -174.5528 173.3386 -61.369 57.9769 59.8148 -62.9763 179.1707 -172.1127 65.0961 -52.7569 -142.9298 94.976 -23.9184 88.8046 -33.2896 -152.184 -4.821 176.6288 -174.4082 7.0416 -120.2271 61.6263 49.8675 -128.2791 -178.6262 54.3531 -64.3324 56.5089 -70.5118 170.8027 -61.2494 171.7299 53.0445 -53.4261 -176.1421 68.4388 71.1622 -51.5538 -166.973 -170.2498 67.0341 -48.385 -55.5946 -177.2097 66.1755 -179.4295 58.9555 -57.6593 61.8064 -59.8087 -176.4235 179.8278 58.0503 -58.5633 -56.6231 -178.4006 64.9858 61.7213 -60.0562 -176.6698 54.4251 -67.3118 176.4629 177.1071 55.3702 -60.8551 -67.2359 171.0272 54.8019 55.2885 177.2111 -65.8033 176.8486 -61.2288 55.7568 -66.4423 55.4803 172.4659 56.7603 -65.1222 178.7089 178.826 56.9435 -59.2254 -64.9405 173.177 57.0081 -55.5001 66.4033 -177.3774 66.2685 -171.8281 -55.6089 -177.4632 -55.5598 60.6594 -56.6466 67.7293 -175.0585 -179.0165 -54.6405 62.5716 64.6213 -171.0028 -53.7906 176.7188 53.8852 -61.01 -58.7466 178.4198 63.5246 56.5893 -66.2443 178.8605 6.2151 -175.2656 127.4359 -54.0449 -115.7751 62.7441 -177.45 2.4358 0.7008 -179.4134 177.999 -2.3977 -0.1083 179.495 -0.8107 179.7367 179.3018 -0.1507 169.3404 -70.8159 49.9695 -10.7744 109.0692 -130.1454 -0.385 179.5121 -179.9965 -0.0994 48.9909 170.7917 -69.4408 -131.4093 -9.6085 110.159 0.3298 -179.5228 179.7832 -0.0694 0.28 -179.8676 -179.6168 0.2357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 15924 LenP2D= 48748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.52D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00232 0.00461 0.00523 0.00529 0.00544 0.00585 0.00619 0.00810 0.00844 0.01077 0.01226 0.01446 0.01503 0.01566 0.01674 0.01837 0.01850 0.02022 0.02069 0.02091 0.02108 0.02125 0.02149 0.02516 0.02807 0.02917 0.03659 0.03704 0.03917 0.04108 0.04133 0.04171 0.04269 0.04580 0.04630 0.04798 0.04837 0.04939 0.04953 0.05270 0.05342 0.05408 0.05444 0.05512 0.05658 0.05916 0.06213 0.06558 0.07089 0.07214 0.07241 0.07254 0.07372 0.07765 0.07943 0.07966 0.08013 0.08055 0.08097 0.08441 0.08795 0.08987 0.09103 0.09327 0.10505 0.11312 0.12050 0.12356 0.12789 0.12882 0.13319 0.15006 0.15701 0.15925 0.15983 0.15991 0.15999 0.15999 0.16001 0.16005 0.16039 0.16391 0.16660 0.17975 0.19962 0.20244 0.21371 0.22091 0.22470 0.23427 0.23635 0.24538 0.24774 0.24894 0.24965 0.25359 0.25908 0.26811 0.27281 0.27703 0.27993 0.28048 0.28429 0.28609 0.28724 0.29271 0.30328 0.31360 0.31389 0.31647 0.32179 0.32377 0.32397 0.32453 0.32504 0.32589 0.32708 0.32753 0.32809 0.32879 0.32911 0.32942 0.32994 0.33005 0.33032 0.33041 0.33067 0.33133 0.33145 0.33185 0.33250 0.33375 0.33691 0.33820 0.33903 0.34042 0.34111 0.34928 0.34953 0.35032 0.35553 0.37148 0.39104 0.40980 0.42899 0.43674 0.44699 0.45433 0.46035 0.46876 0.48423 0.80995 RFO step: Lambda=-1.50395183D-07. 1 2 3 0.00202102 0.00000179 0.00000000 0.00000090 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.39106 2.82559 2.80274 2.80140 2.64458 2.72062 1.93459 2.94154 2.93215 2.92936 2.09810 2.94896 2.10035 2.92564 2.09527 2.09806 2.91904 2.09356 2.09384 2.92464 2.09244 2.09368 2.92233 2.09507 2.09275 2.09866 2.09287 2.91443 2.09288 2.09299 2.11815 2.09046 2.91511 2.10633 2.08827 2.90247 2.09447 2.09419 2.69859 2.69403 2.67170 2.87089 2.67987 2.86089 2.66847 2.07174 2.66460 2.07169 2.08396 2.09667 2.08989 2.09043 2.08503 2.08854 2.07039 1.98539 1.98594 1.98106 2.21395 2.02404 2.03254 1.93166 1.93986 1.85683 1.97505 1.89128 1.86330 1.91420 2.00603 1.85183 1.94993 1.86879 1.86470 1.97624 1.90865 1.89915 1.92359 1.89253 1.85983 1.92663 1.90945 1.93170 1.92595 1.90944 1.85966 1.94102 1.90940 1.92545 1.91895 1.90517 1.86222 1.93362 1.92067 1.91562 1.90818 1.92450 1.85986 1.93972 1.90609 1.92227 1.90424 1.92810 1.86158 1.93293 1.93198 1.90955 1.91051 1.89728 1.88051 1.93661 1.95787 1.89205 1.90914 1.90876 1.85722 1.94565 1.97266 1.89378 1.90271 1.89212 1.85307 1.96162 1.89432 1.92597 1.92606 1.89666 1.85641 2.14909 2.15450 1.97960 2.05250 2.11080 2.11907 2.07261 2.10745 2.10307 2.05755 2.13121 2.09417 2.10653 2.08027 2.09629 2.12008 2.07096 2.09204 1.93244 1.96036 1.94422 1.86612 1.88610 1.87083 1.94274 1.93453 1.93019 1.89236 1.85955 1.90233 2.09014 2.09653 2.09650 -0.99705 1.21692 -3.00986 2.98085 -1.08836 0.96804 1.00848 -1.13274 3.10481 -2.96706 1.17490 -0.87073 -2.62263 1.51015 -0.54022 1.35318 -0.79723 -2.84760 -0.01480 3.12841 -2.97901 0.16421 -2.18749 0.99673 0.77596 -2.32300 -3.11363 0.92432 -1.11165 0.95933 -1.28590 2.96131 -1.06264 2.97532 0.93934 -0.92755 -3.07992 1.17815 1.26300 -0.88936 -2.91448 -2.95730 1.17352 -0.85160 -0.95577 -3.07836 1.16081 3.14128 1.01868 -1.02533 1.06220 -1.06040 -3.10441 3.12024 0.99711 -1.04634 -0.96734 -3.09047 1.14927 1.07111 -1.05202 -3.09546 0.95375 -1.15856 3.08317 3.09786 0.98555 -1.05590 -1.15571 3.01517 0.97372 0.95079 3.07314 -1.14027 3.06358 -1.09725 0.97253 -1.17896 0.94339 3.01317 0.98743 -1.11428 3.13005 3.10498 1.00327 -1.03558 -1.14101 3.04047 1.00161 -0.97192 1.13089 -3.11117 1.14776 -3.03262 -0.99150 -3.09614 -0.99334 1.04779 -0.96651 1.20267 -3.05287 -3.10144 -0.93226 1.09538 1.13188 -2.98213 -0.95449 3.07840 0.94317 -1.08469 -1.01502 3.13293 1.10508 0.99500 -1.14023 3.11510 0.10380 -3.03942 2.22098 -0.92225 -2.03295 1.10701 -3.11261 0.04017 -0.01386 3.13891 3.12620 0.00899 0.02888 -3.08833 -0.00982 -3.13666 3.12062 -0.00621 3.00325 -1.19512 0.90389 -0.12697 1.95785 -2.22633 -0.02101 3.13684 3.09674 -0.02860 0.74468 2.85240 -1.31890 -2.37203 -0.26431 1.84758 0.01760 -3.13165 -3.13889 -0.00496 -0.00175 -3.13568 3.12338 -0.01054 0.00015 0.00001 0.00005 0.00006 -0.00005 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 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-0.00006 -0.00008 -0.00002 -0.00012 -0.00002 -0.00003 -0.00002 -0.00015 -0.00020 -0.00018 -0.00056 0.00000 0.00052 0.00007 0.00018 -0.00009 -0.00008 -0.00005 -0.00004 -0.00003 0.00009 -0.00014 0.00022 -0.00004 -0.00014 0.00004 0.00003 -0.00006 0.00000 -0.00010 0.00009 0.00014 -0.00005 -0.00003 -0.00006 -0.00005 0.00005 -0.00009 0.00006 0.00008 0.00004 -0.00013 0.00004 0.00000 0.00007 -0.00007 -0.00002 -0.00003 0.00005 -0.00015 0.00001 0.00005 -0.00002 0.00000 0.00012 -0.00001 -0.00017 0.00004 0.00010 -0.00005 0.00009 -0.00011 -0.00007 -0.00003 0.00021 0.00003 -0.00003 -0.00018 0.00010 -0.00024 0.00011 0.00016 0.00007 -0.00002 0.00022 -0.00021 -0.00007 0.00005 0.00004 -0.00011 -0.00012 0.00023 0.00020 -0.00021 0.00003 -0.00004 -0.00004 0.00009 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00006 0.00001 0.00005 0.00003 -0.00003 -0.00020 0.00014 0.00015 -0.00007 0.00008 -0.00003 -0.00038 0.00005 0.00021 0.00007 0.00003 -0.00004 0.00001 -0.00015 0.00020 -0.00002 0.00045 0.00080 0.00059 0.00048 0.00033 0.00043 -0.00014 -0.00029 -0.00019 0.00011 0.00002 0.00004 0.00070 0.00061 0.00063 -0.00095 -0.00117 -0.00070 -0.00093 0.00152 0.00113 0.00123 0.00083 -0.00020 -0.00047 -0.00040 -0.00028 -0.00055 -0.00049 -0.00027 -0.00054 -0.00048 0.00051 0.00046 0.00038 0.00074 0.00070 0.00061 0.00061 0.00057 0.00048 0.00048 0.00050 0.00049 0.00031 0.00032 0.00031 0.00044 0.00046 0.00045 -0.00015 -0.00019 -0.00032 0.00008 0.00004 -0.00009 0.00007 0.00003 -0.00010 0.00001 -0.00002 -0.00007 0.00007 0.00005 0.00000 0.00012 0.00010 0.00004 -0.00023 -0.00023 -0.00019 -0.00024 -0.00024 -0.00020 -0.00024 -0.00024 -0.00021 0.00028 0.00039 0.00021 0.00032 0.00043 0.00025 0.00032 0.00043 0.00025 -0.00039 -0.00048 -0.00035 -0.00032 -0.00041 -0.00028 -0.00029 -0.00038 -0.00025 -0.00024 -0.00025 -0.00015 -0.00009 -0.00010 0.00000 -0.00022 -0.00024 -0.00014 0.00199 0.00194 0.00188 0.00207 0.00202 0.00197 0.00230 0.00225 0.00219 -0.00059 -0.00037 -0.00038 -0.00015 -0.00034 -0.00012 -0.00048 -0.00032 -0.00009 0.00007 0.00045 0.00004 0.00004 -0.00038 0.00006 0.00002 -0.00010 -0.00014 0.00194 0.00212 0.00187 0.00211 0.00228 0.00203 0.00005 0.00002 0.00046 0.00043 -0.00204 -0.00193 -0.00212 -0.00246 -0.00236 -0.00254 0.00003 -0.00006 0.00007 -0.00002 -0.00009 0.00000 -0.00006 0.00003 2.39129 2.82565 2.80301 2.80167 2.64453 2.72063 1.93459 2.94160 2.93220 2.92933 2.09811 2.94886 2.10039 2.92566 2.09523 2.09804 2.91905 2.09355 2.09381 2.92469 2.09242 2.09362 2.92238 2.09504 2.09273 2.09864 2.09282 2.91438 2.09286 2.09297 2.11808 2.09045 2.91500 2.10622 2.08831 2.90233 2.09442 2.09416 2.69849 2.69399 2.67166 2.87089 2.67982 2.86098 2.66842 2.07172 2.66453 2.07167 2.08390 2.09659 2.08987 2.09031 2.08502 2.08852 2.07037 1.98524 1.98574 1.98088 2.21339 2.02404 2.03307 1.93173 1.94004 1.85673 1.97498 1.89123 1.86326 1.91417 2.00612 1.85168 1.95015 1.86875 1.86456 1.97628 1.90868 1.89909 1.92359 1.89244 1.85992 1.92677 1.90940 1.93166 1.92589 1.90939 1.85971 1.94093 1.90946 1.92553 1.91900 1.90504 1.86227 1.93363 1.92074 1.91556 1.90817 1.92447 1.85990 1.93957 1.90610 1.92232 1.90422 1.92810 1.86170 1.93292 1.93182 1.90959 1.91060 1.89724 1.88060 1.93650 1.95779 1.89202 1.90936 1.90879 1.85718 1.94547 1.97275 1.89353 1.90283 1.89227 1.85314 1.96159 1.89455 1.92575 1.92598 1.89670 1.85645 2.14898 2.15438 1.97983 2.05270 2.11059 2.11910 2.07256 2.10741 2.10316 2.05758 2.13121 2.09415 2.10655 2.08027 2.09627 2.12001 2.07097 2.09209 1.93247 1.96033 1.94402 1.86625 1.88625 1.87076 1.94282 1.93450 1.92981 1.89241 1.85976 1.90240 2.09017 2.09648 2.09651 -0.99721 1.21712 -3.00988 2.98130 -1.08756 0.96863 1.00895 -1.13241 3.10524 -2.96721 1.17461 -0.87092 -2.62252 1.51017 -0.54018 1.35388 -0.79661 -2.84697 -0.01575 3.12724 -2.97971 0.16328 -2.18597 0.99786 0.77719 -2.32217 -3.11383 0.92386 -1.11205 0.95905 -1.28645 2.96083 -1.06291 2.97477 0.93887 -0.92704 -3.07946 1.17853 1.26375 -0.88867 -2.91387 -2.95669 1.17408 -0.85112 -0.95529 -3.07786 1.16130 3.14158 1.01901 -1.02502 1.06264 -1.05994 -3.10396 3.12008 0.99692 -1.04666 -0.96726 -3.09043 1.14918 1.07118 -1.05199 -3.09557 0.95375 -1.15858 3.08310 3.09793 0.98560 -1.05590 -1.15559 3.01527 0.97376 0.95056 3.07291 -1.14046 3.06334 -1.09749 0.97233 -1.17921 0.94314 3.01296 0.98771 -1.11389 3.13026 3.10531 1.00370 -1.03533 -1.14068 3.04090 1.00186 -0.97231 1.13040 -3.11152 1.14744 -3.03303 -0.99177 -3.09643 -0.99372 1.04754 -0.96675 1.20241 -3.05302 -3.10153 -0.93236 1.09538 1.13166 -2.98237 -0.95462 3.08038 0.94511 -1.08281 -1.01295 3.13496 1.10704 0.99730 -1.13798 3.11729 0.10321 -3.03979 2.22060 -0.92240 -2.03330 1.10689 -3.11309 0.03984 -0.01395 3.13898 3.12665 0.00903 0.02892 -3.08871 -0.00977 -3.13663 3.12051 -0.00635 3.00519 -1.19300 0.90575 -0.12486 1.96013 -2.22430 -0.02096 3.13686 3.09719 -0.02817 0.74264 2.85047 -1.32101 -2.37449 -0.26667 1.84504 0.01763 -3.13171 -3.13882 -0.00498 -0.00184 -3.13568 3.12333 -0.01051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000015 0.008507 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.226437e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 15 5 12 13 15 16 44 5 6 7 24 8 25 9 26 27 11 28 29 10 30 31 10 32 33 34 35 12 36 37 38 39 14 40 41 15 42 43 17 18 19 21 20 22 23 45 23 46 47 48 49 50 51 52 53 1.2653 1.4952 1.4831 1.4824 1.3995 1.4397 1.0237 1.5566 1.5516 1.5501 1.1103 1.5605 1.1115 1.5482 1.1088 1.1102 1.5447 1.1079 1.108 1.5477 1.1073 1.1079 1.5464 1.1087 1.1074 1.1106 1.1075 1.5423 1.1075 1.1076 1.1209 1.1062 1.5426 1.1146 1.1051 1.5359 1.1083 1.1082 1.428 1.4256 1.4138 1.5192 1.4181 1.5139 1.4121 1.0963 1.41 1.0963 1.1028 1.1095 1.1059 1.1062 1.1034 1.1052 1.0956 -DE/DX = 0.0001|-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|-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 A104 A105 5 5 12 15 15 16 5 5 5 6 6 7 2 2 2 4 4 8 4 4 4 9 9 26 4 4 4 11 11 28 5 5 5 10 10 30 6 6 6 10 10 32 8 8 8 9 9 34 7 7 7 12 12 36 2 2 2 11 11 38 2 2 2 14 14 40 13 13 13 15 15 42 1 1 3 3 3 17 16 16 19 16 16 20 17 17 23 18 18 23 17 17 17 47 47 48 18 18 18 50 50 51 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 12 13 13 16 44 44 6 7 24 7 24 24 4 8 25 8 25 25 9 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 3 14 14 17 18 18 19 21 21 20 22 22 23 45 45 23 46 46 47 48 49 48 49 49 50 51 52 51 52 52 20 53 53 113.7545 113.7863 113.5063 126.85 115.9691 116.4561 110.6758 111.146 106.3883 113.1622 108.3622 106.7595 109.6755 114.9373 106.1018 111.7228 107.074 106.8394 113.2303 109.3577 108.8132 110.2138 108.434 106.5605 110.3876 109.4035 110.6782 110.3489 109.4028 106.5506 111.2121 109.4007 110.3202 109.948 109.1582 106.6976 110.7884 110.0463 109.7571 109.3308 110.2657 106.5619 111.1376 109.2111 110.1379 109.1048 110.4719 106.6606 110.7486 110.6945 109.409 109.464 108.7064 107.7453 110.9593 112.1774 108.4067 109.3859 109.3638 106.4106 111.4776 113.0249 108.5055 109.0175 108.4103 106.1733 112.3923 108.5367 110.3497 110.3549 108.6705 106.3645 123.1336 123.4437 113.4226 117.5998 120.9398 121.414 118.7516 120.7483 120.497 117.8889 122.1093 119.987 120.6954 119.1905 120.1087 121.4715 118.6571 119.8648 110.7207 112.3205 111.3954 106.9205 108.0654 107.1904 111.3106 110.8404 110.5917 108.4242 106.5442 108.9955 119.756 120.1222 120.1204 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 16 16 44 44 15 15 44 44 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 5 5 5 6 6 6 24 24 24 2 2 2 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 36 36 36 37 37 37 2 2 2 40 40 40 41 41 41 13 13 42 42 43 43 3 3 18 18 3 3 17 17 16 16 21 21 16 16 16 19 19 19 16 16 22 22 16 16 16 20 20 20 17 17 45 45 18 18 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 4 8 25 4 8 25 11 38 39 11 38 39 14 40 41 14 40 41 1 14 1 14 17 18 17 18 2 8 25 2 8 25 2 8 25 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 10 32 33 10 32 33 10 32 33 12 36 37 12 36 37 12 36 37 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 2 38 39 2 38 39 2 38 39 15 42 43 15 42 43 15 42 43 1 3 1 3 1 3 19 21 19 21 20 22 20 22 23 45 23 45 47 48 49 47 48 49 23 46 23 46 50 51 52 50 51 52 20 53 20 53 19 53 19 -57.1269 69.7244 -172.4525 170.7903 -62.3584 55.4647 57.7815 -64.9014 177.8924 -170.0003 67.3168 -49.8894 -150.2655 86.5251 -30.9524 77.5317 -45.6777 -163.1552 -0.8482 179.2448 -170.6846 9.4084 -125.334 57.1085 44.4592 -133.0982 -178.3979 52.9598 -63.6929 54.9656 -73.6767 169.6707 -60.8845 170.4732 53.8205 -53.1448 -176.4663 67.5032 72.3647 -50.9568 -166.9873 -169.4409 67.2376 -48.7929 -54.7615 -176.3771 66.5095 179.982 58.3663 -58.747 60.8595 -60.7562 -177.8695 178.7763 57.1299 -59.9508 -55.4247 -177.0711 65.8483 61.3701 -60.2763 -177.357 54.6456 -66.3807 176.6526 177.4944 56.4681 -60.4986 -66.2172 172.7565 55.7899 54.4761 176.0777 -65.3324 175.5304 -62.8679 55.7219 -67.5496 54.052 172.6418 56.5755 -63.8436 179.3386 177.9024 57.4833 -59.3345 -65.3749 174.206 57.3882 -55.6868 64.795 -178.2571 65.7616 -173.7565 -56.8087 -177.3958 -56.9139 60.0339 -55.3768 68.9078 -174.9166 -177.6993 -53.4147 62.7609 64.8518 -170.8636 -54.688 176.3791 54.0394 -62.1481 -58.1565 179.5038 63.3163 57.0094 -65.3303 178.4823 5.9473 -174.146 127.2526 -52.8408 -116.4795 63.4271 -178.3393 2.3013 -0.7941 179.8464 179.1181 0.5151 1.6546 -176.9484 -0.5628 -179.7171 178.7983 -0.356 172.0736 -68.4754 51.7888 -7.2746 112.1764 -127.5594 -1.204 179.7277 177.4298 -1.6384 42.6672 163.4305 -75.5672 -135.9073 -15.144 105.8584 1.0085 -179.4306 -179.8449 -0.284 -0.1005 -179.6613 178.9567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.8660 0.8169 -2.4565 2.7297 -132.9254 -136.5534 -139.1171 1.3445 6.1728 4.2073 3.2732 -0.3548 -2.9184 1.3445 6.1728 4.2073 -80.6152 -21.5797 -16.3060 -17.1973 -23.3011 6.7577 -30.1726 -2.7994 -6.9832 -20.0404 -14858.1085 -1307.6393 -1177.5580 68.8401 -175.8031 -127.8312 -27.1761 -16.4330 -29.5732 -2741.3840 -2691.0606 -411.0193 99.0612 12.6801 -54.5138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:21,22,9,10,23,11,19,20,6,7,8,14,12,13,17,18,4,5,15,16,3,2,1/E:(1,2)(7,8)(15,16)/CRV:5.3,7.3,8.3,15.3,16.3,19.3,20.3,23.1/rA:53O1NNCCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s7;s2s11;s2;s13;s1s3s14;s3;s16;s16;s17;s18;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6644865 0.0833087 0.0824464 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= 275 275 275 275 275 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 15844 LenP2D= 48338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.96D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 273 274 274 274 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -963.025995468051 -963.061907980078 -0.035912512027 -963.399786479715 -0.337878499637 -963.184434250210 0.215352229505 -963.534479645228 -0.350045395018 -963.557221028383 -0.022741383155 -963.558468593045 -0.001247564662 -963.558557316457 -0.000088723411 -963.558569604310 -0.000012287853 -963.558616131551 -0.000046527241 -963.558616394174 -0.000000262623 -963.558616777695 -0.000000383521 -963.558616981956 -0.000000204261 -963.558617051173 -0.000000069217 -963.558617053076 -0.000000001903 -963.558617053480 -0.000000000404 -963.558617053529 -0.000000000049 -963.558617054 17 9.591309053384e+02 -6.057938578159e+03 2.226559598866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.40693688e-01 3.21385102e-01 -9.66450947e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002563571 -0.022610597 0.064104535 -0.001746680 0.001575765 0.012488025 -0.009285403 -0.004015310 0.004966062 -0.000139258 -0.006368530 -0.005869842 -0.004144990 0.001073936 -0.007965336 0.002646204 -0.003452700 -0.005432350 0.000912036 0.000601219 -0.000261716 -0.003068223 0.000477477 0.002170039 0.006443522 -0.002284420 0.002206199 0.002787920 -0.001776125 0.007926288 -0.000975949 0.008034456 -0.001952303 -0.004465087 -0.004962344 -0.009585336 0.001320071 -0.001657025 -0.009712159 0.006405993 -0.000130101 -0.000827106 -0.005552638 0.022648640 -0.064618229 0.004076512 0.001798314 -0.001456855 0.000335333 -0.000438415 -0.001884225 0.000924243 0.002523147 0.002988333 -0.003733736 -0.002785901 -0.001482011 -0.001391462 0.001400207 0.004119383 0.005573072 -0.007304731 -0.005290764 0.010249137 0.004400504 0.010286977 -0.012064005 -0.003509928 0.002213601 0.000469695 0.002037788 0.005811068 0.003219859 0.006159589 0.002051916 0.001281033 0.001015310 -0.001562494 -0.000931888 -0.002008053 0.000967649 0.001082965 -0.000881183 -0.001697588 -0.000474499 0.001487998 0.000734160 -0.002123681 -0.000575024 -0.000133440 0.001360694 0.000041882 0.000335036 -0.000143809 0.000798572 0.000992550 0.000995682 -0.000813624 -0.000055034 -0.000990094 -0.001337704 -0.001873284 0.000490634 -0.000232395 0.001405669 0.000280944 0.002311581 0.001359335 -0.000946753 -0.001659499 0.000941734 0.000675412 0.000344843 0.003729459 0.001784425 -0.001841550 0.001047624 0.001536852 0.000748414 -0.000227378 0.001934810 0.004479471 -0.003165707 -0.000503003 -0.000408419 0.002721913 -0.000905343 -0.000068769 0.001501924 0.006790835 0.000110744 -0.003378566 -0.001729516 -0.004102589 -0.003329837 -0.001378531 0.003027115 0.003724324 -0.003705430 -0.000904469 -0.000165942 0.002830088 0.003092624 -0.006156967 0.004536753 0.000434566 0.000085365 0.003506269 0.003283717 -0.003544140 -0.005845183 0.001405808 0.001395699 -0.001050321 0.001814059 -0.001736986 -0.004591940 -0.000998344 0.001090727 0.064618229 0.008481603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.568227595547 -963.568247442698 -0.000019847151 -963.568246610491 0.000000832208 -963.568247554354 -0.000000943863 -963.568247576443 -0.000000022089 -963.568247578826 -0.000000002383 -963.568247579280 -0.000000000454 -963.568247579278 0.000000000003 -963.568247579 8 9.584506497388e+02 -6.023607355820e+03 2.209740549521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.732116 -14.031563 -13.977109 -10.000908 -9.941311 -9.916163 -9.914485 -9.912930 -9.912152 -9.910463 -9.904945 -9.900390 -9.899395 -9.899334 -9.897033 -9.889121 -9.886112 -9.884973 -9.883846 -9.883762 -9.883726 -9.879662 -9.877511 -0.944806 -0.852899 -0.832087 -0.771285 -0.742798 -0.709907 -0.708895 -0.694899 -0.674581 -0.662899 -0.649149 -0.629510 -0.609890 -0.593914 -0.565799 -0.546315 -0.543324 -0.530045 -0.523184 -0.505754 -0.498219 -0.474303 -0.460080 -0.445738 -0.427817 -0.422759 -0.419966 -0.414850 -0.403968 -0.401811 -0.384045 -0.379631 -0.375725 -0.369633 -0.364750 -0.359949 -0.357964 -0.356286 -0.355485 -0.353109 -0.345989 -0.334050 -0.332760 -0.329344 -0.324991 -0.318979 -0.311240 -0.301650 -0.300577 -0.298710 -0.294428 -0.290131 -0.289370 -0.283337 -0.271497 -0.254370 -0.251322 -0.246569 -0.245159 -0.209944 -0.203144 -0.197739 -0.151636 -0.042064 -0.027960 -0.013346 0.043959 0.078978 0.081223 0.090280 0.092938 0.096067 0.100409 0.101808 0.105966 0.112480 0.114507 0.118825 0.121890 0.133212 0.137922 0.139509 0.143528 0.144868 0.150306 0.154220 0.155902 0.156976 0.157920 0.161875 0.166574 0.170551 0.173060 0.176314 0.179345 0.181675 0.186099 0.189794 0.192648 0.196048 0.197840 0.202392 0.205372 0.209354 0.214481 0.222509 0.224320 0.229280 0.231917 0.237259 0.239542 0.244718 0.246588 0.250228 0.254638 0.255782 0.260803 0.264469 0.272170 0.273986 0.280532 0.292745 0.298546 0.304852 0.312297 0.315165 0.317364 0.322145 0.325069 0.329150 0.335110 0.346865 0.352841 0.354358 0.369626 0.374880 0.378594 0.379799 0.385270 0.389925 0.393354 0.398520 0.402918 0.405032 0.408910 0.414984 0.418924 0.426649 0.432042 0.436538 0.437569 0.442208 0.447819 0.454173 0.459599 0.468494 0.480229 0.482210 0.487973 0.493215 0.505645 0.511494 0.519769 0.527886 0.528827 0.540864 0.551575 0.553163 0.562195 0.582690 0.590464 0.596627 0.610691 0.622093 0.633410 0.642003 0.658426 0.684674 0.690040 0.711068 0.723639 0.745710 0.753079 0.760893 0.788296 0.819153 0.828161 0.842524 0.850038 0.866628 0.874368 0.877492 0.894130 0.916871 0.929216 0.940841 0.950172 0.960853 0.967049 0.971350 0.973601 0.989075 0.994856 0.998569 1.018464 1.021446 1.029648 1.038452 1.064323 1.075638 1.086120 1.092029 1.095774 1.100711 1.114119 1.117625 1.124871 1.135858 1.144734 1.149402 1.164682 1.166977 1.172745 1.182116 1.193322 1.207497 1.216111 1.238925 1.251382 1.259646 1.275765 1.286200 1.305419 1.316619 1.342537 1.406075 1.420202 1.438462 1.464250 1.485429 1.516127 1.524599 1.644723 1.740315 22.315495 22.448054 22.480062 22.551105 22.558460 22.586781 22.598753 22.616963 22.625015 22.625314 22.647891 22.650631 22.675031 22.684542 22.689765 22.692891 22.696098 22.700819 22.721946 22.799851 31.523812 31.601715 41.576489 29.117134 22.044877 22.048509 15.958048 15.955554 15.955297 15.959140 15.955423 15.958099 15.958110 15.955193 15.955659 15.954988 15.956092 15.954929 15.957987 15.957588 15.958393 15.958683 15.957371 15.957633 15.957166 15.955399 2.465278 2.062795 1.663350 1.558328 1.347767 1.398359 1.483984 1.515613 1.554807 1.441142 1.470875 1.491133 1.513203 1.507180 1.509346 1.413176 1.462338 1.466890 1.314876 1.544214 1.404735 1.312243 1.164702 1.219097 1.109816 1.024986 1.140443 1.185813 1.274931 1.119174 1.120580 0.983922 1.350083 1.189210 1.246800 1.155089 1.079815 1.236496 1.100625 1.182867 1.491511 1.417647 1.340725 1.516300 1.224430 1.294851 1.251704 1.189877 1.378175 1.316249 1.143387 1.323430 1.107562 1.279019 1.286081 1.385354 1.242806 1.474168 1.606040 1.189045 2.141909 1.742057 1.749643 1.668465 1.435481 1.913588 1.231112 1.102361 1.105805 1.110126 1.372708 1.111744 1.364610 1.269340 1.259849 1.074415 1.170422 1.107278 1.145147 1.274894 1.417410 1.113413 1.159309 1.234198 1.270989 1.200378 1.015871 1.249608 1.230281 1.148240 1.270027 1.427765 1.203253 1.234125 1.303671 1.210180 1.280654 1.266712 1.124767 1.580358 1.331025 1.249021 1.471410 1.481056 1.441177 1.358494 1.221108 1.396337 1.307574 1.423602 1.456161 1.184447 1.439172 1.347253 1.433126 1.396837 1.515685 1.579757 1.409005 1.555839 1.648222 1.342813 1.422558 1.463291 1.465842 1.489374 1.299719 1.515074 1.750723 1.614134 1.722114 1.745259 1.812935 1.892081 1.919433 2.108005 2.028970 1.958775 1.983317 1.923725 1.815325 1.922352 1.592613 1.922302 1.700347 1.902555 1.907607 2.151090 1.989099 2.123740 2.141125 2.263259 1.998533 2.301221 2.127010 2.275555 2.054686 2.076467 2.271827 2.480382 2.650534 1.956778 2.393467 2.040353 2.001739 1.950311 2.243941 2.112557 2.092899 1.859506 1.828852 2.193436 2.002354 2.350758 2.986674 2.347583 2.101356 2.056648 2.350066 2.273190 2.441520 1.828852 1.957103 1.996069 2.177525 2.613458 2.399843 2.937792 2.604320 2.872479 2.625164 2.785652 2.825894 2.984164 2.877428 2.979071 2.866024 2.979073 3.048386 2.974646 2.892398 2.889684 2.898419 2.908052 2.920849 2.965875 3.050243 2.915923 2.705709 2.697288 2.851686 2.752327 2.827089 2.689309 2.667459 2.675478 2.663066 2.761100 2.718354 2.611952 2.704931 2.765345 2.840763 2.739208 2.672487 2.683580 2.917304 2.753068 2.717544 2.683586 2.880325 2.745499 2.759734 2.812461 2.677749 2.739336 2.879533 3.050214 3.089878 2.943970 3.382270 3.510834 4.027421 5.141295 57.411232 57.407573 57.416916 57.411842 57.410124 57.408706 57.410881 57.410597 57.410900 57.398746 57.398572 57.395593 57.385275 57.364370 57.394169 57.383971 57.383434 57.388936 57.394422 57.383430 80.072132 80.070668 105.844034 9.584506497388D+02 PT6147.400S 2017-11-30T07:07:39.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13242 0.85925 0.96868 0.84424 1.32166 1.03084 1.06719 0.42424 0.35939 0.21151 1.15945 0.83075 0.82627 0.82200 0.90609 0.89594 1.19144 0.08174 0.01383 0.38256 1.15916 0.83108 0.81814 0.76816 0.95875 1.16501 0.99219 0.12216 0.48606 0.19117 1.17431 0.81406 0.71915 0.59004 0.86492 0.86061 0.89394 -0.03057 0.01916 0.11981 1.17441 0.81403 0.72701 0.60974 0.83842 0.86099 0.87287 0.06478 0.09980 0.07085 1.17428 0.81418 0.72086 0.65188 0.89053 0.89920 0.87572 0.14897 0.18280 0.10618 1.17427 0.81420 0.72206 0.62635 0.88480 0.86753 0.91774 0.15712 0.08575 0.23344 1.17425 0.81420 0.72072 0.62669 0.89763 0.89677 0.88144 0.13296 0.17188 0.12858 1.17427 0.81426 0.72310 0.61615 0.88643 0.91590 0.86319 0.14235 0.21432 0.06881 1.17428 0.81422 0.72181 0.62898 0.86704 0.89211 0.90488 0.07256 0.16380 0.15812 1.17428 0.81419 0.72320 0.62367 0.86591 0.90153 0.89816 0.07472 0.16660 0.16682 1.17434 0.81416 0.73083 0.63424 0.90827 0.80097 0.91604 0.13778 0.08808 0.17958 1.17433 0.81418 0.73181 0.64309 0.80360 0.94178 0.88168 0.01566 0.20799 0.12721 1.17424 0.81407 0.72332 0.65382 0.86577 0.92005 0.90275 0.10341 0.24509 0.19198 1.17452 0.81402 0.78988 0.25223 0.89388 0.74627 0.85725 0.07291 0.13524 0.04041 1.17432 0.81386 0.75283 0.39121 0.80344 0.87945 0.90398 0.01060 0.07366 0.07193 1.17436 0.81391 0.75771 0.35433 0.91477 0.83046 0.85595 -0.10553 0.00081 0.03334 1.17438 0.81386 0.76190 0.35594 0.90507 0.83101 0.85580 -0.08107 0.02000 -0.03232 1.17435 0.81404 0.75171 0.53681 0.90444 0.85836 0.87190 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280 281 282 283 284 285 286 287 288 289 290 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73212 -14.03156 -13.97711 -10.00091 -9.94131 -9.91616 -9.91449 -9.91293 -9.91215 -9.91046 -9.90495 -9.90039 -9.89939 -9.89933 -9.89703 -9.88912 -9.88611 -9.88497 -9.88385 -9.88376 -9.88373 -9.87966 -9.87751 -0.94481 -0.85290 -0.83209 -0.77128 -0.74280 -0.70991 -0.70889 -0.69490 -0.67458 -0.66290 -0.64915 -0.62951 -0.60989 -0.59391 -0.56580 -0.54632 -0.54332 -0.53004 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13251 0.85918 0.97197 0.86599 1.32054 1.02290 1.03690 0.43963 0.36410 0.23603 1.15935 0.83087 0.81946 0.79949 0.90570 0.91385 1.19989 0.07637 0.01974 0.38567 1.15916 0.83109 0.81885 0.76677 0.96152 1.15920 0.99364 0.11233 0.48005 0.19728 1.17432 0.81406 0.71920 0.59798 0.86256 0.85734 0.89536 -0.02851 0.03014 0.10504 1.17440 0.81403 0.72690 0.61014 0.83263 0.87290 0.86756 0.05231 0.10112 0.06570 1.17430 0.81419 0.72044 0.66171 0.88500 0.89706 0.87154 0.14482 0.18530 0.10547 1.17429 0.81421 0.72176 0.63187 0.88027 0.86411 0.91457 0.15408 0.08921 0.23391 1.17428 0.81421 0.72027 0.63398 0.89167 0.89437 0.87655 0.12905 0.18285 0.12940 1.17430 0.81427 0.72282 0.62301 0.88329 0.91441 0.85632 0.14038 0.21174 0.06864 1.17430 0.81423 0.72169 0.63633 0.85986 0.89059 0.90102 0.07077 0.16626 0.15645 1.17429 0.81420 0.72318 0.62734 0.86114 0.90258 0.89443 0.07513 0.16939 0.16486 1.17433 0.81417 0.73004 0.63263 0.91377 0.80111 0.91429 0.13067 0.08412 0.17301 1.17432 0.81420 0.73194 0.63409 0.80408 0.94376 0.88604 0.00843 0.20111 0.13645 1.17425 0.81409 0.72206 0.66343 0.86239 0.91877 0.90159 0.10457 0.22967 0.19501 1.17459 0.81406 0.78866 0.27903 0.88068 0.74094 0.84113 0.08274 0.14541 0.03989 1.17435 0.81389 0.75360 0.40252 0.79717 0.86691 0.91049 -0.00548 0.09957 0.03537 1.17439 0.81394 0.75556 0.38490 0.91070 0.80987 0.85999 -0.10636 0.06614 -0.00929 1.17442 0.81390 0.76018 0.38286 0.90111 0.81144 0.85844 -0.07609 0.05061 -0.04311 1.17439 0.81407 0.75157 0.54973 0.90102 0.83373 0.88077 0.09791 0.23885 0.18094 1.17439 0.81406 0.75245 0.54802 0.90034 0.82992 0.88308 0.08474 0.21485 0.21166 1.17419 0.81430 0.72148 0.73186 0.93009 0.91051 0.88934 0.26277 0.22184 0.18000 1.17418 0.81428 0.72180 0.73811 0.93002 0.90031 0.90759 0.21866 0.19750 0.22038 1.17441 0.81414 0.75527 0.51853 0.92327 0.81700 0.86659 0.15211 0.15071 0.06125 0.51647 0.27726 0.51901 0.27051 0.51439 0.29275 0.51406 0.28838 0.51536 0.27550 0.51553 0.28143 0.51652 0.26394 0.51561 0.28056 0.51510 0.28329 0.51515 0.28634 0.51326 0.29806 0.51474 0.28573 0.51385 0.29674 0.51273 0.28539 0.51274 0.30400 0.51934 0.28821 0.51188 0.28312 0.51466 0.25790 0.50705 0.25488 0.51015 0.25294 0.49698 0.19617 0.51671 0.25166 0.51645 0.25152 0.51125 0.25210 0.50908 0.26993 0.50708 0.24824 0.50844 0.27553 0.51249 0.27010 0.50146 0.21150 0.51618 0.25890 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 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.249752 -0.110397 -0.479882 -0.027494 -0.117703 -0.459843 -0.478281 -0.446634 -0.409170 -0.391511 -0.406550 -0.368133 -0.334420 -0.585819 0.212876 0.151604 0.340151 0.366248 -0.422970 -0.413518 -0.836396 -0.822827 -0.233290 0.206271 0.210479 0.192865 0.197556 0.209149 0.203038 0.219546 0.203829 0.201611 0.198505 0.188681 0.199527 0.189402 0.201875 0.183263 0.192450 0.205004 0.227439 0.238069 0.236908 0.306849 0.231636 0.232028 0.236653 0.220993 0.244675 0.216030 0.217415 0.287045 0.224923 0.00000 2.20852994e-01 4.45594601e-01 -1.08620395e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5614 1.1326 -2.7609 3.0365 -131.4484 -138.0102 -139.0850 0.5121 6.3607 4.7146 4.7328 -1.8290 -2.9038 0.5121 6.3607 4.7146 -94.1699 -16.2458 -19.2064 -10.6264 -23.2124 2.4958 -33.2606 -1.5451 -7.9379 -23.1822 -15170.8047 -1171.8657 -1318.6381 78.3516 -176.5997 -120.9758 -9.6582 -40.6849 -2.0456 -2818.8077 -2762.4176 -412.7449 118.9985 4.5954 -43.9884 0 -963.5682476 8.427E-9 2.94E-5 3.5186942,-1.359803,-2.1588912,0.3807332,4.7290312,3.5051852 C01 [X(C20H30N2O1)] 0.220853 0.4455946 -1.0862039 @ -0.000003638 -0.000049524 0.000138369 0.000019324 -0.000049604 -0.000071671 0.000041238 0.000002962 -0.000011683 -0.000005895 0.000019146 0.000020341 0.000018782 0.000049232 0.000030551 0.000025185 -0.000001290 -0.000022696 0.000017177 -0.000007373 -0.000004947 -0.000033553 0.000006924 -0.000007233 0.000015025 0.000011826 -0.000001966 0.000000695 -0.000020459 0.000037605 -0.000017242 0.000007735 -0.000024233 0.000031808 0.000047658 0.000022503 -0.000068551 0.000057935 0.000067132 0.000018327 -0.000043149 0.000027745 -0.000031855 0.000088941 -0.000193320 -0.000038943 -0.000050392 -0.000016715 0.000018245 0.000008183 0.000031958 -0.000019457 -0.000016556 -0.000022958 -0.000008349 -0.000003406 0.000029456 -0.000001112 -0.000003362 0.000009875 -0.000009160 -0.000016929 -0.000042825 0.000041590 0.000063579 0.000013417 0.000034695 -0.000004113 -0.000012215 -0.000003372 -0.000005964 -0.000007126 -0.000006467 -0.000020201 0.000003945 -0.000007536 -0.000002328 0.000012828 0.000002346 0.000006882 0.000010905 -0.000010078 -0.000001410 -0.000000385 -0.000007462 -0.000003465 -0.000014530 0.000008761 0.000008002 -0.000004391 0.000003416 -0.000018451 -0.000002290 -0.000006713 -0.000008613 0.000000935 -0.000004727 0.000007581 -0.000001336 0.000004273 0.000012975 -0.000002795 0.000000756 0.000002187 -0.000011521 0.000008333 -0.000010483 0.000000295 0.000001111 -0.000002252 0.000008603 -0.000016113 -0.000002054 -0.000017002 0.000002346 0.000003447 0.000001051 -0.000016424 -0.000022443 -0.000015328 0.000025360 -0.000022525 -0.000004592 -0.000018735 0.000006340 0.000004297 0.000012560 -0.000012760 -0.000005651 0.000007956 0.000025143 0.000009534 0.000004089 0.000006509 0.000011608 0.000002644 -0.000004317 -0.000012148 0.000012968 0.000015771 0.000009887 0.000003628 -0.000016236 0.000032678 -0.000013254 0.000004494 0.000009429 -0.000026343 -0.000016789 0.000013149 0.000010449 -0.000000462 -0.000017233 -0.000025251 -0.000025752 -0.000006448 0.000007145 -0.000000787 -0.000002861 284.2267999999998 AuxInfo=1/0/N:21,22,9,10,23,11,19,20,6,7,8,14,12,13,17,18,4,5,15,16,3,2,1/E:(1,2)(7,8)(15,16)/CRV:5.3,7.3,8.3,15.3,16.3,19.3,20.3,23.1/rA:53O1NNCCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s7;s2s11;s2;s13;s1s3s14;s3;s16;s16;s17;s18;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000217715 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H30N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:21,22,9,10,23,11,19,20,6,7,8,14,12,13,17,18,4,5,15,16,3,2,1/E:(1,2)(7,8)(15,16)/CRV:5.3,7.3,8.3,15.3,16.3,19.3,20.3,23.1/rA:53O1NNCCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s7;s2s11;s2;s13;s1s3s14;s3;s16;s16;s17;s18;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2907.inp" -scrdir="/scratch/" chk=000217715-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 000217715 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000367 0.000088 0.070578 0.023782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.204991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.8478705410 290 672 290 86 86 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 53 53 53 1.00e+00 60 F C20H30N2O 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 0 284.2267999999998 AuxInfo=1/0/N:21,22,9,10,23,11,19,20,6,7,8,14,12,13,17,18,4,5,15,16,3,2,1/E:(1,2)(7,8)(15,16)/CRV:5.3,7.3,8.3,15.3,16.3,19.3,20.3,23.1/rA:53O1NNCCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s6;s8s9;s7;s2s11;s2;s13;s1s3s14;s3;s16;s16;s17;s18;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6644864 0.0833087 0.0824464 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= 19701 NPrTT= 98476 LenC2= 15844 LenP2D= 48338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.96D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 274 274 274 274 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -963.047855311145 -963.217178703360 -0.169323392215 -963.332353255958 -0.115174552598 -962.424232681736 0.908120574222 -963.485660873139 -1.061428191403 -963.548674188632 -0.063013315494 -963.567309551330 -0.018635362698 -963.567832022420 -0.000522471090 -963.567917916918 -0.000085894498 -963.567927296021 -0.000009379103 -963.568160308553 -0.000233012532 -963.568160141412 0.000000167141 -963.568160745643 -0.000000604232 -963.568160944795 -0.000000199152 -963.568160997959 -0.000000053163 -963.568160999713 -0.000000001754 -963.568160999895 -0.000000000182 -963.568160999888 0.000000000007 -963.568161000 18 9.584509545486e+02 -6.023607069894e+03 2.209740083804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825974. IVT= 274924 IEndB= 274924 NGot= 939524096 MDV= 49019063 LenX= 49019063 LenY= 48934522 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= 42195 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566544. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.56D+02 9.24D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 9.64D+01 2.70D+00. 159 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.01D-01 4.61D-02. 159 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.58D-05 4.92D-04. 75 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.83D-09 1.16D-05. 3 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 7.07D-13 8.57D-08. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 5.85D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 716 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.376 4.259 210.839 7.660 -9.520 180.292 433.748 3.711 400.657 25.386 -21.600 310.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5735.800S 2017-11-30T07:44:21.000+01:00 -18.73213 -14.03156 -13.97711 -10.00092 -9.94131 -9.91617 -9.91448 -9.91293 -9.91215 -9.91047 -9.90495 -9.90040 -9.89941 -9.89934 -9.89704 -9.88911 -9.88611 -9.88497 -9.88384 -9.88375 -9.88373 -9.87965 -9.87751 -0.94481 -0.85290 -0.83209 -0.77128 -0.74279 -0.70991 -0.70890 -0.69490 -0.67458 -0.66290 -0.64915 -0.62951 -0.60989 -0.59392 -0.56580 -0.54632 -0.54332 -0.53004 -0.52318 -0.50576 -0.49822 -0.47430 -0.46008 -0.44574 -0.42782 -0.42275 -0.41997 -0.41485 -0.40397 -0.40181 -0.38405 -0.37964 -0.37573 -0.36963 -0.36476 -0.35995 -0.35797 -0.35629 -0.35549 -0.35311 -0.34600 -0.33405 -0.33277 -0.32935 -0.32499 -0.31898 -0.31124 -0.30166 -0.30058 -0.29871 -0.29443 -0.29014 -0.28937 -0.28334 -0.27150 -0.25437 -0.25132 -0.24657 -0.24516 -0.20994 -0.20315 -0.19775 -0.15165 -0.04207 -0.02796 -0.01335 0.04396 0.07899 0.08122 0.09028 0.09292 0.09606 0.10038 0.10181 0.10598 0.11248 0.11451 0.11882 0.12189 0.13321 0.13792 0.13951 0.14352 0.14486 0.15030 0.15422 0.15590 0.15697 0.15791 0.16188 0.16658 0.17056 0.17306 0.17632 0.17934 0.18167 0.18609 0.18979 0.19264 0.19605 0.19784 0.20240 0.20537 0.20936 0.21448 0.22251 0.22433 0.22928 0.23192 0.23724 0.23954 0.24472 0.24659 0.25023 0.25465 0.25578 0.26080 0.26447 0.27216 0.27398 0.28051 0.29275 0.29856 0.30472 0.31223 0.31516 0.31735 0.32215 0.32507 0.32913 0.33511 0.34686 0.35285 0.35437 0.36961 0.37488 0.37860 0.37979 0.38526 0.38991 0.39340 0.39849 0.40295 0.40506 0.40892 0.41491 0.41881 0.42668 0.43205 0.43655 0.43760 0.44223 0.44784 0.45417 0.45962 0.46850 0.48023 0.48221 0.48797 0.49322 0.50564 0.51147 0.51977 0.52788 0.52881 0.54086 0.55158 0.55316 0.56220 0.58268 0.59050 0.59664 0.61071 0.62210 0.63342 0.64208 0.65845 0.68470 0.69006 0.71111 0.72366 0.74569 0.75312 0.76091 0.78837 0.81919 0.82820 0.84252 0.85006 0.86663 0.87436 0.87749 0.89410 0.91686 0.92921 0.94085 0.95018 0.96085 0.96704 0.97134 0.97361 0.98907 0.99486 0.99857 1.01841 1.02144 1.02964 1.03844 1.06432 1.07564 1.08612 1.09203 1.09578 1.10072 1.11412 1.11763 1.12487 1.13585 1.14473 1.14936 1.16468 1.16697 1.17276 1.18212 1.19331 1.20749 1.21612 1.23892 1.25137 1.25965 1.27575 1.28620 1.30540 1.31662 1.34252 1.40608 1.42020 1.43847 1.46425 1.48543 1.51614 1.52460 1.64471 1.74032 22.31549 22.44805 22.48007 22.55111 22.55845 22.58678 22.59875 22.61697 22.62502 22.62531 22.64789 22.65063 22.67503 22.68455 22.68976 22.69289 22.69610 22.70081 22.72195 22.79985 31.52381 31.60171 41.57648 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 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.249748 -0.110474 -0.480081 -0.026783 -0.117397 -0.460112 -0.478674 -0.446875 -0.409167 -0.391220 -0.406414 -0.368198 -0.334337 -0.586021 0.212924 0.151828 0.339978 0.366292 -0.422944 -0.413463 -0.836377 -0.822747 -0.233263 0.206133 0.210372 0.192860 0.197558 0.209174 0.203098 0.219537 0.203823 0.201617 0.198499 0.188601 0.199493 0.189380 0.201845 0.183242 0.192472 0.204990 0.227404 0.238120 0.236932 0.306860 0.231622 0.232029 0.236655 0.220979 0.244660 0.215992 0.217417 0.287009 0.224899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C C C C C C C C C -0.249748 -0.110474 -0.173221 0.179350 0.092975 -0.069694 -0.066403 -0.023515 -0.009051 -0.003125 -0.015189 0.007516 0.098057 -0.110970 0.212924 0.151828 0.339978 0.366292 -0.191321 -0.181434 -0.134083 -0.102328 -0.008364 0.00000 2.20314663e-01 9.95615340e-01 6.22479188e-01 2.99376069e+02 4.25865489e+00 2.10838816e+02 7.66046917e+00 -9.51977580e+00 1.80292438e+02 -18.3348 -10.2550 -3.8731 -0.7685 -0.0008 -0.0006 0.0010 16.8940 32.0534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.2409 15.8875 30.9059 55.5102 70.0513 83.3937 89.4039 123.5664 139.4945 149.4074 156.6853 167.9096 177.5000 187.8251 213.9727 232.7399 271.1297 283.6855 292.1515 308.5831 316.5010 322.5808 348.7391 356.7656 372.4476 426.6465 447.1782 462.3142 476.9407 511.8516 515.7477 517.2290 529.1360 540.3343 572.4624 576.8646 597.6014 600.6488 668.2769 710.9755 744.4587 757.6405 777.4796 785.9323 795.5029 809.6281 834.9259 841.4925 843.3138 879.5192 893.9553 898.5401 909.1442 916.4021 945.9259 948.1775 974.7430 980.0185 985.6434 986.9892 1020.4792 1037.9750 1038.7310 1044.3374 1048.2740 1051.9139 1053.1317 1065.4452 1078.1973 1097.2581 1103.9603 1109.0273 1124.6473 1129.3291 1156.6841 1165.8047 1175.6611 1177.2724 1186.9329 1213.5917 1228.4045 1237.4957 1249.2354 1255.3319 1260.2470 1271.0005 1278.7944 1285.7307 1289.7440 1299.3317 1311.8865 1321.1663 1324.9740 1334.7611 1340.5235 1342.0015 1345.8855 1360.4918 1362.6180 1367.2576 1368.4638 1385.4255 1396.0371 1397.9241 1433.7941 1441.9214 1449.2397 1454.9014 1456.9140 1460.9848 1463.2249 1470.0216 1470.1157 1470.4980 1471.2749 1475.8340 1481.9773 1486.0211 1489.5492 1492.0093 1603.2992 1604.8633 1630.1694 2844.8166 2912.7769 2949.1144 2954.9921 2959.2435 2961.9487 2971.4346 2974.5060 2976.0400 2977.3549 2977.9961 2979.8449 2983.3877 3014.9410 3016.7185 3023.1700 3023.4829 3027.7989 3031.5855 3038.0697 3041.1383 3048.6369 3050.0479 3059.2633 3087.0067 3088.6130 3121.1346 3131.2551 3156.5302 3507.0701 4.1461 3.9506 4.0371 3.6982 3.9746 4.3385 2.4480 3.4926 3.8804 2.1600 1.2576 2.7004 1.9950 1.3598 3.2496 2.4727 2.1199 3.6223 2.3025 3.2204 3.1720 2.0640 3.1182 2.7842 2.3985 3.1746 2.5470 2.8519 3.1155 3.6642 3.1106 3.5923 3.7420 2.8044 2.0809 3.1980 1.5818 2.2095 4.6185 3.7751 2.5991 3.6077 1.2300 1.5462 1.5255 2.7918 4.2994 1.8284 2.3966 1.5240 2.0170 1.3107 3.1659 2.1137 3.0833 2.1059 1.3509 1.9048 2.2333 1.6336 1.7205 2.0154 1.7020 1.6831 1.9311 1.6028 1.7545 2.3209 1.8144 1.6989 1.6271 1.4344 2.6774 1.9371 2.2320 2.0553 1.4477 1.1669 1.5562 1.6695 2.5564 1.5522 1.3123 1.3871 1.6825 1.2736 2.4450 1.1858 1.5828 1.3462 1.3328 1.4615 1.4796 1.3816 1.4224 1.3933 1.4416 1.4168 1.4547 1.4810 5.2969 1.4672 1.2401 1.2662 1.7680 1.3096 1.5767 1.0910 1.2449 1.0868 1.0896 1.2296 1.0861 1.2318 1.0980 1.0902 1.0913 1.2904 1.0852 1.4106 6.2234 6.2662 5.7821 1.0714 1.0694 1.0816 1.0659 1.0425 1.0623 1.0635 1.0636 1.0599 1.0749 1.0363 1.0612 1.0621 1.0990 1.0872 1.0954 1.0950 1.0992 1.1026 1.0919 1.1032 1.1023 1.0956 1.0968 1.0997 1.0980 1.0856 1.0918 1.0995 1.0758 0.0006 0.0006 0.0023 0.0067 0.0115 0.0178 0.0115 0.0314 0.0445 0.0284 0.0182 0.0449 0.0370 0.0283 0.0877 0.0789 0.0918 0.1718 0.1158 0.1807 0.1872 0.1265 0.2234 0.2088 0.1960 0.3405 0.3001 0.3591 0.4175 0.5656 0.4875 0.5662 0.6173 0.4824 0.4018 0.6270 0.3328 0.4697 1.2152 1.1243 0.8487 1.2201 0.4381 0.5627 0.5688 1.0782 1.7658 0.7628 1.0042 0.6946 0.9497 0.6235 1.5417 1.0458 1.6255 1.1155 0.7562 1.0779 1.2783 0.9376 1.0556 1.2793 1.0820 1.0815 1.2502 1.0449 1.1465 1.5523 1.2427 1.2051 1.1683 1.0395 1.9953 1.4556 1.7594 1.6458 1.1789 0.9529 1.2917 1.4487 2.2728 1.4005 1.2066 1.2878 1.5744 1.2122 2.3558 1.1550 1.5513 1.3391 1.3515 1.5030 1.5304 1.4502 1.5059 1.4784 1.5386 1.5450 1.5914 1.6312 5.8444 1.6592 1.4239 1.4579 2.1415 1.6043 1.9511 1.3607 1.5569 1.3668 1.3745 1.5655 1.3830 1.5693 1.4004 1.3991 1.4122 1.6789 1.4187 1.8501 9.4255 9.5090 9.0532 5.1088 5.3456 5.5423 5.4836 5.3787 5.4911 5.5323 5.5442 5.5308 5.6139 5.4148 5.5519 5.5698 5.8856 5.8294 5.8984 5.8975 5.9370 5.9704 5.9381 6.0114 6.0363 6.0048 6.0477 6.1747 6.1711 6.2307 6.3073 6.4544 7.7959 0.7851 0.1303 0.4011 0.3431 0.6868 5.1620 0.9688 1.0710 2.3398 0.0454 0.4084 0.3336 2.0135 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