Gaussian 09 GINC-KIMIK2034 CBGUSER 000298986 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:26,25,12,24,22,10,11,19,21,20,18,16,8,6,7,5,14,17,9,15,13,23,4,3,2,1/E:(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:56OO1NNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s6;s7;s10s11;s9;s4s9;s13;s13;s15;s15;s16;s17s19;s17;s18;s1s2s4;s21s22;s1;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s4;s18;s19;s20;s21;s22;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31942.inp" -scrdir="/scratch/" chk=000298986.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 000298986 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 16 16 14 14 12 12 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 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R58 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 24 25 25 25 26 26 26 23 25 23 5 6 7 14 23 45 8 27 28 10 29 30 11 31 32 9 33 34 13 14 35 12 36 37 12 38 39 40 41 15 16 42 43 17 18 19 44 20 21 22 46 20 47 48 24 49 24 50 51 26 52 53 54 55 56 1.3854 1.4631 1.214 1.5012 1.5004 1.5018 1.4836 1.3986 1.0242 1.5396 1.1144 1.1111 1.5376 1.1125 1.111 1.538 1.1108 1.1129 1.5419 1.1066 1.1089 1.515 1.547 1.13 1.5335 1.1089 1.1048 1.5337 1.1048 1.1084 1.1055 1.1062 1.4406 1.3784 1.1133 1.1172 1.4202 1.4323 1.4227 1.0889 1.4308 1.4324 1.3712 1.0994 1.3712 1.0891 1.0883 1.3717 1.0886 1.4253 1.0882 1.0886 1.5143 1.1044 1.1057 1.1017 1.0975 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A106 23 5 5 6 14 14 23 3 3 3 8 8 27 3 3 3 10 10 29 3 3 3 11 11 31 5 5 5 9 9 33 8 8 8 13 13 14 6 6 6 12 12 36 7 7 7 12 12 38 10 10 10 11 11 40 9 9 15 4 4 4 9 9 42 13 13 17 13 13 19 15 15 20 15 15 22 16 16 20 17 17 19 17 17 24 18 18 24 1 1 2 21 21 22 1 1 1 26 26 52 25 25 25 54 54 55 1 3 3 3 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 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 6 7 7 23 45 45 8 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 9 33 34 33 34 34 13 14 35 14 35 35 12 36 37 36 37 37 12 38 39 38 39 39 11 40 41 40 41 41 15 16 16 9 42 43 42 43 43 17 18 18 19 44 44 20 21 21 22 46 46 20 47 47 19 48 48 24 49 49 24 50 50 2 4 4 22 51 51 26 52 53 52 53 53 54 55 56 55 56 56 116.7463 111.2069 110.2442 110.9367 118.0555 115.6556 117.6175 110.5467 108.3516 113.0187 108.8628 109.367 106.5384 109.81 107.7391 112.7129 109.4412 109.9509 107.087 109.7948 112.7611 107.7415 109.8867 109.3697 107.1876 112.0257 108.9447 109.6246 110.4161 109.3757 106.288 110.9615 109.991 106.9488 111.7257 109.4723 107.5663 111.075 109.296 109.6986 109.6759 110.5963 106.3807 111.1756 109.622 109.3055 110.5466 109.5657 106.5076 109.9268 110.1704 110.1665 110.1842 110.1658 106.1666 120.0577 120.4757 119.4663 112.5826 107.135 109.0328 111.2494 109.8264 106.807 119.1234 122.474 118.4019 121.1376 120.7491 118.1134 119.6941 119.4946 120.8111 121.0655 118.1254 120.8025 120.4431 118.6163 120.9405 120.1273 118.7991 121.0735 120.5487 118.5442 120.9072 120.3005 120.8349 118.8646 123.9372 108.0976 127.7799 120.1851 120.9872 118.8277 110.0069 108.5683 100.3738 112.6932 113.3738 111.05 110.8831 111.5493 111.5836 107.0824 107.5688 107.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 23 23 23 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 23 23 23 45 45 45 14 14 45 45 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 14 14 35 35 8 8 8 13 13 13 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 9 9 16 16 9 9 15 15 13 13 18 18 13 13 17 17 13 13 44 44 15 15 21 21 15 15 20 20 15 15 46 46 16 16 47 47 17 17 49 49 18 18 50 50 1 1 1 52 52 52 53 53 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 23 23 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 23 23 23 23 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 2 4 26 52 53 8 27 28 8 27 28 10 29 30 10 29 30 11 31 32 11 31 32 9 42 43 9 42 43 1 2 1 2 9 33 34 9 33 34 9 33 34 12 36 37 12 36 37 12 36 37 12 38 39 12 38 39 12 38 39 13 14 35 13 14 35 13 14 35 15 16 15 16 15 16 4 42 43 4 42 43 4 42 43 11 40 41 11 40 41 11 40 41 10 40 41 10 40 41 10 40 41 17 18 17 18 19 44 19 44 20 21 20 21 22 46 22 46 20 47 20 47 19 48 19 48 24 49 24 49 24 50 24 50 17 48 17 48 22 51 22 51 21 51 21 51 54 55 56 54 55 56 54 55 56 -2.0308 173.3577 76.1437 -47.5967 -164.1287 74.2324 -166.5518 -48.7257 -162.2888 -43.073 74.7531 -176.8356 -57.7138 60.2117 60.0819 179.2037 -62.8708 176.4489 -60.6587 57.4205 -59.9153 62.9771 -178.9437 -92.0438 145.3418 30.1004 54.9623 -67.6521 177.1065 161.9342 -22.907 15.5751 -169.2662 63.2183 -174.3217 -58.3959 -55.6877 66.7723 -177.302 -171.7245 -49.2646 66.6612 -57.5815 63.5655 179.8436 -175.653 -54.506 61.772 66.9851 -171.8679 -55.5898 57.2994 179.8264 -63.7807 -67.2736 55.2534 171.6463 175.3223 -62.1507 54.2421 68.6088 -167.2538 -50.7274 -53.0102 71.1272 -172.3464 -169.6342 -45.4967 71.0297 -107.7898 72.021 129.0662 -51.1231 10.0219 -170.1674 176.9863 -62.7422 55.2916 -59.3204 60.951 178.9848 60.8475 -178.881 -60.8472 55.0029 176.6148 -66.5834 -65.9207 55.6912 172.493 177.0571 -61.331 55.4708 -54.9064 -176.5101 66.6803 -176.8979 61.4985 -55.3111 66.021 -55.5827 -172.3923 -179.1236 1.171 1.0638 -178.6416 179.3656 -0.5862 -0.8225 179.2256 -0.5756 179.5943 179.1419 -0.6883 -179.7847 1.1365 0.5079 -178.5709 0.0736 -179.8081 -179.9733 0.1449 -0.1652 179.9263 179.6627 -0.2458 0.3593 -179.6092 -179.4689 0.5626 0.0161 -179.9965 179.0702 -0.9423 0.4285 -179.6652 -179.6926 0.2138 0.1724 -179.8738 -179.8599 0.0939 -0.364 179.6812 179.6483 -0.3065 -68.4284 50.8264 171.6797 52.8758 172.1305 -67.0162 -179.9056 -60.6508 60.2025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 20515 LenP2D= 62531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.71D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00246 0.00332 0.00414 0.00489 0.00537 0.00540 0.00682 0.00712 0.00739 0.00872 0.00992 0.01491 0.01555 0.01646 0.01706 0.01719 0.01770 0.01835 0.01945 0.01953 0.01982 0.01998 0.02096 0.02106 0.02123 0.02128 0.02139 0.02221 0.02252 0.02297 0.02927 0.03537 0.03943 0.04031 0.04207 0.04268 0.04438 0.04678 0.04886 0.04891 0.04983 0.05075 0.05180 0.05318 0.05394 0.05506 0.05681 0.05723 0.05814 0.05820 0.06023 0.06121 0.06645 0.06882 0.07865 0.07973 0.07993 0.08407 0.08482 0.08916 0.09074 0.09160 0.09409 0.09534 0.11600 0.11960 0.12396 0.12541 0.12907 0.13072 0.13778 0.14893 0.15045 0.15761 0.15864 0.15964 0.15999 0.16000 0.16000 0.16003 0.16003 0.16023 0.16048 0.16104 0.16759 0.18177 0.18531 0.21034 0.21606 0.21974 0.22067 0.22157 0.22562 0.22601 0.23141 0.23517 0.24537 0.24751 0.24842 0.25101 0.25963 0.27101 0.27449 0.27981 0.28236 0.28314 0.28737 0.29090 0.29394 0.30450 0.30814 0.30966 0.31446 0.31877 0.31989 0.32093 0.32182 0.32233 0.32407 0.32425 0.32496 0.32517 0.32642 0.32734 0.32785 0.32921 0.33008 0.33021 0.33081 0.33111 0.33160 0.33199 0.33234 0.33328 0.33607 0.34022 0.34146 0.34262 0.34345 0.34923 0.34963 0.34982 0.35000 0.35020 0.35409 0.37292 0.37611 0.38759 0.39751 0.40218 0.41231 0.42951 0.43665 0.44269 0.44967 0.48122 0.48284 0.48814 0.49922 0.54920 0.87886 RFO step: Lambda=-4.25754073D-08. 1 2 0.00077015 0.00000041 0.00000028 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 R56 R57 R58 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 A106 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 2.66789 2.81143 2.38302 2.81019 2.81010 2.81280 2.77046 2.59745 1.93012 2.91849 2.09116 2.11808 2.91454 2.08709 2.12298 2.91426 2.12159 2.09006 2.94066 2.09477 2.09452 2.90337 2.93882 2.08414 2.91968 2.09250 2.09184 2.92047 2.09214 2.09398 2.09083 2.09752 2.74059 2.65510 2.09540 2.08596 2.74977 2.71908 2.69702 2.07286 2.70728 2.71212 2.63986 2.06857 2.63515 2.07028 2.07210 2.63593 2.07273 2.70290 2.07110 2.07044 2.89521 2.08705 2.08312 2.08448 2.08603 2.09066 2.01364 1.96903 1.94534 1.93833 2.13563 2.08561 2.06036 1.98066 1.87601 1.94190 1.89706 1.89986 1.86418 1.94207 1.90210 1.92944 1.91200 1.90556 1.87126 1.94300 1.93637 1.88636 1.90260 1.91961 1.87467 1.97927 1.88558 1.91993 1.91873 1.90058 1.85576 1.95595 1.90894 1.86319 1.95573 1.91469 1.86062 1.93384 1.89759 1.90765 1.91324 1.93304 1.87726 1.93526 1.90808 1.89886 1.93306 1.91021 1.87714 1.91845 1.93090 1.90858 1.93041 1.90739 1.86724 2.13617 2.07862 2.06839 1.97500 1.91433 1.86198 1.92708 1.90744 1.87425 2.07952 2.14758 2.05603 2.13337 2.08488 2.06492 2.09121 2.08667 2.10529 2.11546 2.08500 2.08205 2.09454 2.08664 2.10197 2.09884 2.07692 2.10742 2.11222 2.06899 2.10197 2.10663 2.08944 2.08710 2.17075 1.90522 2.20717 2.08899 2.10171 2.09245 1.93867 1.89718 1.80884 1.93868 1.95407 1.92173 1.92836 1.93463 1.91829 1.90207 1.88922 1.89026 0.05375 -3.09848 1.48081 -0.65729 -2.70113 1.24167 -2.94335 -0.90807 -2.84678 -0.74861 1.28666 -3.05967 -0.94942 1.10298 1.02501 3.13526 -1.09553 3.04958 -1.11142 0.93962 -1.02200 1.10018 -3.13196 -2.01521 2.10770 0.08295 1.06465 -1.09562 -3.12037 3.12862 -0.02389 0.04790 -3.10461 1.05190 -3.09994 -1.08114 -1.03430 1.09704 3.11584 -3.05864 -0.92729 1.09151 -0.99011 1.11360 -3.12505 -3.09454 -0.99083 1.05371 1.14430 -3.03518 -0.99065 0.98392 3.12010 -1.11773 -1.15780 0.97838 3.02373 3.07427 -1.07273 0.97262 1.21344 -2.88993 -0.88323 -0.89935 1.28047 -2.99602 -2.92598 -0.74617 1.26053 -1.87018 1.27498 2.25928 -0.87875 0.19622 -2.94181 3.12231 -1.00761 1.05027 -0.98093 1.17233 -3.05297 1.11397 -3.01596 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0.00006 0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00003 0.00005 0.00001 -0.00011 -0.00002 0.00005 0.00007 0.00006 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00006 -0.00012 0.00007 0.00001 0.00001 -0.00006 0.00000 0.00002 0.00004 0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00005 -0.00004 0.00005 -0.00003 0.00006 -0.00003 0.00008 0.00016 -0.00011 -0.00004 -0.00006 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00014 0.00000 0.00011 0.00002 0.00003 -0.00001 0.00002 -0.00005 0.00003 0.00002 0.00006 -0.00008 0.00002 0.00000 -0.00002 -0.00002 -0.00005 0.00008 0.00000 -0.00004 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00003 0.00001 -0.00005 0.00000 0.00003 -0.00003 0.00010 0.00002 -0.00008 0.00001 0.00001 -0.00006 -0.00002 -0.00002 0.00008 -0.00001 -0.00002 -0.00001 -0.00004 -0.00010 -0.00100 -0.00109 -0.00098 -0.00036 -0.00028 -0.00018 -0.00024 -0.00016 -0.00006 0.00003 0.00003 0.00004 -0.00008 -0.00007 -0.00006 0.00003 0.00000 0.00002 0.00010 0.00006 0.00009 -0.00032 -0.00024 -0.00030 0.00013 0.00021 0.00015 0.00002 -0.00004 -0.00042 -0.00048 0.00017 0.00020 0.00023 0.00010 0.00014 0.00016 0.00006 0.00010 0.00012 0.00003 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00006 -0.00008 -0.00005 -0.00007 -0.00004 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 -0.00023 -0.00033 -0.00027 -0.00021 -0.00031 -0.00026 -0.00029 -0.00039 -0.00034 0.00049 0.00042 0.00049 0.00041 0.00066 0.00058 0.00004 -0.00005 -0.00003 -0.00001 -0.00010 -0.00008 -0.00016 -0.00025 -0.00022 0.00001 0.00004 0.00002 0.00003 0.00007 0.00005 0.00003 0.00007 0.00005 0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00006 -0.00003 0.00004 0.00014 0.00011 0.00021 -0.00003 -0.00005 -0.00010 -0.00012 -0.00004 -0.00001 -0.00013 -0.00010 -0.00002 -0.00001 0.00007 0.00008 0.00000 0.00002 0.00002 0.00004 -0.00005 -0.00004 -0.00008 -0.00007 0.00007 0.00006 0.00009 0.00009 0.00000 0.00006 -0.00001 0.00004 0.00007 0.00006 0.00006 0.00005 0.00001 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00010 -0.00006 -0.00006 -0.00010 -0.00007 0.00004 0.00000 0.00002 -0.00003 -0.00007 -0.00004 2.66778 2.81147 2.38302 2.81013 2.81005 2.81277 2.77042 2.59747 1.93012 2.91846 2.09115 2.11808 2.91455 2.08708 2.12298 2.91429 2.12158 2.09005 2.94060 2.09478 2.09454 2.90342 2.93878 2.08410 2.91967 2.09250 2.09186 2.92048 2.09215 2.09399 2.09085 2.09754 2.74066 2.65510 2.09539 2.08595 2.74975 2.71914 2.69709 2.07289 2.70733 2.71215 2.63988 2.06857 2.63518 2.07031 2.07212 2.63597 2.07275 2.70296 2.07112 2.07046 2.89519 2.08708 2.08309 2.08450 2.08609 2.09067 2.01353 1.96901 1.94539 1.93840 2.13568 2.08558 2.06036 1.98064 1.87604 1.94190 1.89712 1.89974 1.86425 1.94208 1.90211 1.92938 1.91200 1.90557 1.87130 1.94302 1.93634 1.88640 1.90258 1.91959 1.87469 1.97928 1.88553 1.91989 1.91878 1.90055 1.85582 1.95592 1.90903 1.86336 1.95563 1.91466 1.86056 1.93386 1.89756 1.90766 1.91325 1.93306 1.87725 1.93527 1.90808 1.89882 1.93308 1.91022 1.87714 1.91845 1.93092 1.90859 1.93043 1.90737 1.86721 2.13617 2.07865 2.06836 1.97486 1.91433 1.86209 1.92710 1.90747 1.87425 2.07953 2.14754 2.05606 2.13339 2.08495 2.06484 2.09123 2.08667 2.10527 2.11544 2.08494 2.08213 2.09454 2.08660 2.10201 2.09882 2.07691 2.10745 2.11221 2.06898 2.10199 2.10663 2.08948 2.08706 2.17078 1.90523 2.20712 2.08900 2.10174 2.09241 1.93877 1.89719 1.80876 1.93869 1.95408 1.92167 1.92834 1.93461 1.91836 1.90205 1.88920 1.89026 0.05371 -3.09858 1.47981 -0.65838 -2.70211 1.24131 -2.94362 -0.90825 -2.84702 -0.74878 1.28660 -3.05964 -0.94939 1.10302 1.02493 3.13519 -1.09559 3.04961 -1.11142 0.93964 -1.02191 1.10025 -3.13187 -2.01553 2.10746 0.08265 1.06478 -1.09541 -3.12022 3.12864 -0.02393 0.04748 -3.10509 1.05206 -3.09974 -1.08092 -1.03420 1.09718 3.11600 -3.05858 -0.92720 1.09162 -0.99007 1.11363 -3.12504 -3.09451 -0.99081 1.05370 1.14427 -3.03521 -0.99070 0.98383 3.12005 -1.11781 -1.15784 0.97837 3.02370 3.07423 -1.07274 0.97259 1.21321 -2.89025 -0.88350 -0.89956 1.28016 -2.99628 -2.92628 -0.74656 1.26019 -1.86968 1.27540 2.25977 -0.87834 0.19688 -2.94123 3.12235 -1.00766 1.05024 -0.98095 1.17223 -3.05305 1.11380 -3.01621 -0.95830 0.94158 3.07858 -1.15235 -1.15278 0.98422 3.03648 3.06167 -1.08451 0.96775 -0.93897 -3.07626 1.15570 -3.06058 1.08532 -0.96591 1.15588 -0.98141 -3.03264 -3.10459 0.04850 0.03353 -3.09656 3.11893 -0.01893 -0.01931 3.12601 -0.02284 3.12534 3.10785 -0.02715 -3.12912 0.05233 0.02382 -3.07791 -0.00684 -3.13955 3.13107 -0.00165 -0.00319 -3.14084 3.13173 -0.00592 0.01048 -3.13413 -3.12447 0.01411 -0.00340 -3.13901 3.09840 -0.03721 0.01818 -3.12743 -3.13237 0.00521 0.01046 -3.13986 -3.12806 0.00481 -0.01425 3.13602 3.12137 -0.01155 -1.14582 0.96454 3.05358 0.96817 3.07853 -1.11561 3.12445 -1.04838 1.04066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.004144 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.141438e-08 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 R58 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 24 25 25 25 26 26 26 23 25 23 5 6 7 14 23 45 8 27 28 10 29 30 11 31 32 9 33 34 13 14 35 12 36 37 12 38 39 40 41 15 16 42 43 17 18 19 44 20 21 22 46 20 47 48 24 49 24 50 51 26 52 53 54 55 56 1.4118 1.4877 1.261 1.4871 1.487 1.4885 1.4661 1.3745 1.0214 1.5444 1.1066 1.1208 1.5423 1.1044 1.1234 1.5422 1.1227 1.106 1.5561 1.1085 1.1084 1.5364 1.5552 1.1029 1.545 1.1073 1.107 1.5454 1.1071 1.1081 1.1064 1.11 1.4503 1.405 1.1088 1.1038 1.4551 1.4389 1.4272 1.0969 1.4326 1.4352 1.397 1.0946 1.3945 1.0955 1.0965 1.3949 1.0968 1.4303 1.096 1.0956 1.5321 1.1044 1.1023 1.1031 1.1039 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A106 23 5 5 6 14 14 23 3 3 3 8 8 27 3 3 3 10 10 29 3 3 3 11 11 31 5 5 5 9 9 33 8 8 8 13 13 14 6 6 6 12 12 36 7 7 7 12 12 38 10 10 10 11 11 40 9 9 15 4 4 4 9 9 42 13 13 17 13 13 19 15 15 20 15 15 22 16 16 20 17 17 19 17 17 24 18 18 24 1 1 2 21 21 22 1 1 1 26 26 52 25 25 25 54 54 55 1 3 3 3 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 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 6 7 7 23 45 45 8 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 9 33 34 33 34 34 13 14 35 14 35 35 12 36 37 36 37 37 12 38 39 38 39 39 11 40 41 40 41 41 15 16 16 9 42 43 42 43 43 17 18 18 19 44 44 20 21 21 22 46 46 20 47 47 19 48 48 24 49 49 24 50 50 2 4 4 22 51 51 26 52 53 52 53 53 54 55 56 55 56 56 115.373 112.8168 111.4597 111.0581 122.3623 119.4965 118.0502 113.4837 107.4875 111.2626 108.6933 108.854 106.8098 111.2727 108.9824 110.5487 109.5497 109.1805 107.2155 111.3255 110.9457 108.0807 109.011 109.9853 107.4105 113.4035 108.0358 110.0039 109.9352 108.8952 106.3271 112.0674 109.3744 106.7532 112.0552 109.7038 106.6058 110.8011 108.724 109.3004 109.6207 110.7551 107.5591 110.882 109.3247 108.7969 110.7564 109.4471 107.5521 109.9191 110.6323 109.3539 110.6045 109.2851 106.9851 122.3935 119.0962 118.51 113.1591 109.683 106.6837 110.4138 109.2882 107.3869 119.1475 123.0474 117.802 122.2332 119.4551 118.3113 119.8174 119.5574 120.6242 121.207 119.4615 119.2927 120.0084 119.5556 120.4341 120.2549 118.9987 120.746 121.0213 118.5446 120.4339 120.701 119.7159 119.5822 124.3746 109.1609 126.4614 119.6906 120.4191 119.8885 111.0775 108.7001 103.6387 111.0779 111.9601 110.107 110.4868 110.8461 109.9097 108.9804 108.2443 108.304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 23 23 23 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 23 23 23 45 45 45 14 14 45 45 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 14 14 35 35 8 8 8 13 13 13 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 9 9 16 16 9 9 15 15 13 13 18 18 13 13 17 17 13 13 44 44 15 15 21 21 15 15 20 20 15 15 46 46 16 16 47 47 17 17 49 49 18 18 50 50 1 1 1 52 52 52 53 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 23 23 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 23 23 23 23 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 2 4 26 52 53 8 27 28 8 27 28 10 29 30 10 29 30 11 31 32 11 31 32 9 42 43 9 42 43 1 2 1 2 9 33 34 9 33 34 9 33 34 12 36 37 12 36 37 12 36 37 12 38 39 12 38 39 12 38 39 13 14 35 13 14 35 13 14 35 15 16 15 16 15 16 4 42 43 4 42 43 4 42 43 11 40 41 11 40 41 11 40 41 10 40 41 10 40 41 10 40 41 17 18 17 18 19 44 19 44 20 21 20 21 22 46 22 46 20 47 20 47 19 48 19 48 24 49 24 49 24 50 24 50 17 48 17 48 22 51 22 51 21 51 21 51 54 55 56 54 55 56 54 55 3.0798 -177.5298 84.8441 -37.6601 -154.7633 71.1425 -168.6413 -52.0288 -163.1085 -42.8924 73.7202 -175.3062 -54.3978 63.1959 58.7286 179.6371 -62.7692 174.7278 -63.6799 53.8362 -58.5565 63.0358 -179.4481 -115.4633 120.7622 4.7526 61.0002 -62.7743 -178.784 179.2566 -1.3689 2.7445 -177.8811 60.2693 -177.6137 -61.945 -59.261 62.8559 178.5247 -175.2469 -53.1299 62.5388 -56.7289 63.8045 -179.0521 -177.3039 -56.7705 60.3729 65.5634 -173.9032 -56.7599 56.3742 178.7685 -64.0414 -66.3371 56.0572 173.2472 176.1428 -61.4629 55.7271 69.5251 -165.5806 -50.6054 -51.529 73.3653 -171.6595 -167.6465 -42.7522 72.223 -107.1532 73.0508 129.4474 -50.3486 11.2428 -168.5532 178.8953 -57.7319 60.1761 -56.2033 67.1695 -174.9225 63.8255 -172.8018 -54.8937 53.9481 176.3871 -66.0261 -66.0511 56.3879 173.9747 175.4193 -62.1417 55.4452 -53.8002 -176.2557 66.2157 -175.3579 62.1866 -55.3421 66.2285 -56.227 -173.7556 -177.8823 2.7708 1.9148 -177.432 178.7034 -1.082 -1.1006 179.1141 -1.3066 179.0696 178.0745 -1.5493 -179.2839 2.9992 1.361 -176.356 -0.392 -179.8843 179.3957 -0.0965 -0.1799 -179.9548 179.4398 -0.335 0.5965 -179.5762 -179.0243 0.8031 -0.195 -179.8553 177.5257 -2.1346 1.0372 -179.1919 -179.4751 0.2958 0.5989 -179.8988 -179.2251 0.2772 -0.8139 179.6811 178.8468 -0.6581 -65.6473 55.2695 174.9613 55.47 176.3868 -63.9214 179.0195 -60.0637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1 1.7145 -1.8143 -0.5985 2.5670 -151.8315 -155.9548 -144.9592 6.0019 3.9928 -5.0758 -0.9163 -5.0397 5.9559 6.0019 3.9928 -5.0758 -3.3034 -87.2151 -24.8487 -10.2238 24.3562 -30.3241 -1.7590 -20.8821 -29.2445 24.4964 -5502.9892 -4721.3419 -2546.7870 -234.8890 378.5511 43.4326 109.7733 257.6506 142.8070 -1715.4873 -1404.9328 -1188.1846 -28.8828 133.2071 -18.4117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:26,25,12,24,22,10,11,19,21,20,18,16,8,6,7,5,14,17,9,15,13,23,4,3,2,1/E:(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:56OO1NNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s6;s7;s10s11;s9;s4s9;s13;s13;s15;s15;s16;s17s19;s17;s18;s1s2s4;s21s22;s1;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s4;s18;s19;s20;s21;s22;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1917042 0.1486966 0.1141410 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= 314 314 314 314 314 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 20154 LenP2D= 61068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.89D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 310 310 310 310 310 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1114.31476381776 -1114.48976429092 -0.175000473158 -1114.67308116151 -0.183316870589 -1111.52492962583 3.148151535671 -1114.33138220897 -2.806452583139 -1114.79177831284 -0.460396103870 -1114.81440718661 -0.022628873771 -1114.81516296953 -0.000755782916 -1114.81558619627 -0.000423226744 -1114.81559968162 -0.000013485342 -1114.81545542838 0.000144253238 -1114.81546437199 -0.000008943613 -1114.81545875355 0.000005618440 -1114.81546710315 -0.000008349604 -1114.81546731419 -0.000000211032 -1114.81546732069 -0.000000006503 -1114.81546732087 -0.000000000182 -1114.81546732104 -0.000000000171 -1114.81546732099 0.000000000050 -1114.81546732 19 1.109862635598e+03 -7.436480198791e+03 2.791087292860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 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. 6.74532748e-01 -7.13816098e-01 -2.35465468e-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 8 8 7 7 6 6 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 -0.006413467 -0.017124300 0.000627864 0.029121753 0.058907315 0.002674722 0.015389527 -0.007336143 0.006776807 0.016619016 0.010206374 -0.005005173 -0.006879502 -0.000696025 -0.004887357 -0.014872787 0.000879733 -0.001569418 -0.012617154 -0.000332959 -0.003272629 0.004363703 0.001723420 0.003081778 -0.000052384 0.012989429 -0.006979115 -0.002095190 0.006053485 0.002116581 0.000910199 -0.004801280 -0.004394791 0.000933348 0.003823174 -0.005004743 0.003437927 0.011543859 -0.013882756 -0.006932892 0.003896171 0.008351061 0.002047660 0.011173971 0.001812197 -0.003965987 -0.010119529 0.009845398 -0.004305414 -0.017996377 -0.002349372 0.000394955 0.015561540 0.014858196 -0.001072923 0.003612266 0.017556489 0.000617644 -0.005890889 -0.015469808 -0.004206423 -0.007920116 0.012969685 0.000563057 -0.005608509 -0.015124322 -0.022640456 -0.059447426 0.015039496 0.004035395 0.005991224 -0.015226045 -0.007985922 -0.004328040 0.000608955 0.007969762 0.005513438 -0.005968942 0.000957725 0.005185075 0.000281487 0.004835380 0.001985252 0.000085580 0.003634126 -0.000989873 -0.003305018 0.005248235 -0.003254331 0.000854467 0.004708081 0.001184891 0.003354353 0.001609596 0.003511393 0.002024962 -0.000482218 -0.000996230 0.000799948 -0.000375424 -0.000922608 0.000359777 -0.001604341 -0.004160227 0.017771935 0.000480235 -0.001805087 0.000753964 0.001441601 0.001295575 0.001245782 0.001700905 -0.001287434 -0.000830301 -0.000486489 0.000090238 0.001746997 -0.000112264 0.000743023 -0.000988663 0.001851870 -0.001136119 0.001805981 0.002848910 0.001442544 -0.003018936 -0.004971773 -0.007258378 -0.003471862 0.000017079 0.002681532 0.004160967 -0.003851836 0.002425796 -0.000202834 0.000950933 -0.004599509 -0.004732531 -0.001384155 -0.003401753 0.003000992 -0.001364381 -0.005326790 -0.000685904 -0.001305139 -0.005267711 -0.000727895 0.001576498 0.003633006 -0.003472747 -0.000119648 -0.002930476 -0.004148034 -0.001114133 0.001882706 -0.002340815 -0.000698133 0.007224441 -0.003556646 -0.000358037 0.001343132 0.001743382 -0.001630925 -0.005259447 -0.001551944 -0.004365721 0.003693561 -0.004141201 0.059447426 0.009382207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.83096059681 -1114.83096664011 -0.000006043297 -1114.83096653910 0.000000101005 -1114.83096667266 -0.000000133552 -1114.83096667843 -0.000000005775 -1114.83096668009 -0.000000001653 -1114.83096668026 -0.000000000173 -1114.83096668024 0.000000000014 -1114.83096668 8 1.109086004577e+03 -7.323027477661e+03 2.734801616561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 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 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-9.911627 -9.907835 -9.906477 -9.905722 -9.905412 -9.904934 -9.904916 -9.904715 -9.899688 -9.897083 -9.888518 -9.888343 -9.887331 -9.881690 -0.988946 -0.908594 -0.843038 -0.836643 -0.794579 -0.750713 -0.732383 -0.714501 -0.691776 -0.682912 -0.674444 -0.670703 -0.653538 -0.642310 -0.597284 -0.571296 -0.565865 -0.556547 -0.554653 -0.551059 -0.531881 -0.520953 -0.501313 -0.485816 -0.474982 -0.463054 -0.454393 -0.442285 -0.435345 -0.429524 -0.417424 -0.407397 -0.402376 -0.398311 -0.392591 -0.389343 -0.387727 -0.381976 -0.376038 -0.370352 -0.367582 -0.364678 -0.358110 -0.355524 -0.348811 -0.344931 -0.338858 -0.336268 -0.332356 -0.326248 -0.320021 -0.315778 -0.311176 -0.306856 -0.300478 -0.298497 -0.289247 -0.286012 -0.282108 -0.278209 -0.275487 -0.267871 -0.264839 -0.249901 -0.233074 -0.222661 -0.215208 -0.207203 -0.191553 -0.163721 -0.070495 -0.042803 -0.010272 0.008421 0.045184 0.061733 0.076206 0.080280 0.085656 0.088510 0.091979 0.100210 0.104502 0.107859 0.108482 0.113620 0.116366 0.119757 0.121095 0.124562 0.126754 0.128352 0.132904 0.139384 0.142577 0.147350 0.149620 0.154088 0.161623 0.162673 0.164997 0.167751 0.172069 0.174997 0.180787 0.182914 0.185790 0.192623 0.199531 0.201261 0.203907 0.204613 0.205036 0.206893 0.209814 0.211393 0.216991 0.220811 0.228199 0.231754 0.232373 0.244343 0.245621 0.253127 0.255494 0.256412 0.263508 0.266942 0.270153 0.272026 0.282930 0.288222 0.289954 0.299491 0.302671 0.306169 0.310225 0.312261 0.315577 0.322673 0.328022 0.333781 0.338136 0.339295 0.346277 0.351528 0.354903 0.357013 0.360558 0.361674 0.369183 0.373348 0.375225 0.379771 0.384849 0.390683 0.394779 0.395757 0.400421 0.402234 0.411820 0.412619 0.420467 0.424333 0.432108 0.435470 0.436873 0.443681 0.446713 0.454743 0.467536 0.469139 0.473394 0.485841 0.489670 0.494147 0.497870 0.507471 0.516396 0.526360 0.539129 0.549362 0.554993 0.562645 0.577728 0.580761 0.596318 0.603297 0.613472 0.616615 0.627382 0.634568 0.638520 0.650343 0.656724 0.669287 0.701003 0.709470 0.743649 0.754415 0.769861 0.776162 0.785356 0.797067 0.800240 0.815241 0.826704 0.831156 0.844682 0.856388 0.863401 0.864329 0.886081 0.900190 0.903450 0.920877 0.929312 0.938951 0.944819 0.960392 0.967632 0.973734 0.980475 0.986193 0.998116 1.003273 1.005926 1.023649 1.040111 1.047836 1.054742 1.060768 1.084384 1.093909 1.099265 1.101993 1.105969 1.117788 1.125050 1.134842 1.135755 1.142313 1.160952 1.167696 1.176556 1.177816 1.189570 1.195323 1.210649 1.228240 1.243959 1.263862 1.269671 1.279990 1.295623 1.299962 1.342939 1.399947 1.404395 1.419436 1.433263 1.479595 1.487267 1.499296 1.560665 1.604673 1.676070 1.726988 22.301839 22.376510 22.481448 22.487503 22.500808 22.554267 22.584748 22.588047 22.594301 22.601536 22.624346 22.625621 22.636462 22.667871 22.672542 22.676633 22.691522 22.704974 22.713744 22.746848 22.775895 22.802469 31.502608 31.557635 41.530561 41.550309 29.116503 29.117917 22.045435 22.049242 15.959573 15.959958 15.957912 15.953780 15.953217 15.954396 15.958028 15.958165 15.958211 15.955125 15.955410 15.954200 15.954439 15.955729 15.955091 15.955285 15.953445 15.956895 15.958801 15.957315 15.957665 15.956914 2.408449 2.757823 1.999800 1.696899 1.479730 1.485044 1.446656 1.444550 1.567642 1.532723 1.440316 1.634927 1.575468 1.615266 1.575944 1.475428 1.555594 1.414377 1.446649 1.464825 1.452594 1.540290 1.381231 1.188418 1.527538 1.130713 1.411208 1.190753 1.114186 1.325354 1.100318 1.252928 1.222970 1.124484 1.163743 1.276602 1.348015 1.236498 1.695506 1.414893 1.365083 1.172672 1.304083 1.309082 1.364366 1.007971 1.371261 1.278936 1.247469 1.261714 1.350057 1.433008 1.328187 1.261404 1.357751 1.134215 1.158496 1.303282 1.804858 1.138442 1.388322 1.373502 1.405468 1.160415 2.333240 1.181645 2.403883 1.931190 1.271785 1.656209 1.393066 1.421884 1.426108 2.399018 1.560097 2.125780 1.159395 1.195106 1.219694 1.197164 1.191885 1.347864 1.264160 1.153753 1.232988 1.144589 1.287004 1.144162 1.128081 1.302158 1.340351 1.276778 1.206615 1.331901 1.229325 1.234522 1.407847 1.397160 1.341143 1.334586 1.034414 1.350566 1.331390 1.178733 1.253251 1.360118 1.296939 1.376200 1.253723 1.482846 1.360340 1.279160 1.434321 1.277037 1.298581 1.544097 1.343521 1.556270 1.333433 1.376029 1.317221 1.277014 1.281539 1.296795 1.397371 1.330663 1.391271 1.478051 1.483992 1.411145 1.421415 1.543345 1.462247 1.483618 1.603623 1.518876 1.451358 1.585436 1.457032 1.723685 1.919529 1.620524 1.747000 2.094942 1.791737 1.714078 1.745073 1.749339 1.678643 2.146704 1.714065 1.730669 1.849104 1.862855 1.931999 1.667787 1.958263 2.089399 1.719201 1.697144 1.982090 1.977509 2.095341 2.151715 2.373892 2.160388 2.106172 2.043025 2.074573 2.125434 2.154439 1.945313 2.200824 2.274369 2.208529 2.101246 2.099020 2.096530 1.937579 2.151701 2.013666 2.742853 2.214055 2.091569 2.223606 2.040281 1.988241 2.076524 2.345431 2.286423 2.092379 2.077964 2.945565 2.188775 2.666955 2.380262 2.334335 2.617078 2.424390 2.179317 2.600629 2.078302 2.327793 2.406365 2.403231 2.489565 2.463757 2.623608 2.570854 2.660654 2.763610 2.776360 2.866251 2.795677 2.766183 2.950523 2.752125 2.906864 2.942973 2.979417 2.784210 2.935921 2.962385 2.856500 2.929580 2.935964 2.850990 2.852586 3.011311 2.797348 2.730446 2.855336 2.582094 2.861986 2.667117 2.646517 2.628716 2.668542 2.750207 2.780861 2.813180 2.684994 2.747196 2.827484 2.752884 2.648890 2.782436 2.737932 2.823635 2.790622 2.888206 2.891167 2.890131 3.110621 2.777988 2.769060 2.857021 2.927514 3.074995 3.001244 2.912676 2.983595 3.002788 3.033584 3.249458 3.986626 5.093731 5.215651 57.409840 57.395161 57.406952 57.409286 57.407063 57.412402 57.400070 57.408529 57.407157 57.406424 57.385489 57.399012 57.404141 57.394220 57.388963 57.379633 57.390830 57.403340 57.388714 57.399549 57.392061 57.379110 80.073273 80.072968 105.846785 105.845858 1.109086004577D+03 PT14764.700S 2018-04-20T15:50:55.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.13232 0.85938 0.94568 0.87525 1.12861 1.17785 1.14123 0.31192 0.39062 0.32545 1.13242 0.85928 0.96884 0.83008 1.16070 1.06874 1.19425 0.39330 0.23546 0.41186 1.15952 0.83074 0.83640 0.79526 1.14500 0.89633 0.93179 0.34739 0.05352 0.11150 1.15919 0.83111 0.82589 0.72470 1.03452 0.97727 1.08703 0.26199 0.13251 0.30882 1.17435 0.81412 0.72902 0.64546 0.90658 0.88251 0.83472 0.16616 0.14569 0.07344 1.17434 0.81419 0.73140 0.62662 0.91441 0.80805 0.90430 0.19335 0.05161 0.12757 1.17435 0.81417 0.73078 0.63341 0.89024 0.89771 0.83690 0.17749 0.15372 0.05072 1.17429 0.81409 0.72280 0.65365 0.85447 0.91961 0.88741 0.07276 0.21682 0.17240 1.17427 0.81396 0.71814 0.61747 0.86098 0.86742 0.91365 0.00404 0.01855 0.14337 1.17427 0.81423 0.72383 0.62164 0.91119 0.89362 0.86167 0.17648 0.15364 0.07492 1.17428 0.81421 0.72339 0.62610 0.91606 0.86837 0.88098 0.18769 0.08286 0.13619 1.17428 0.81427 0.72427 0.60678 0.89547 0.87435 0.89456 0.16200 0.09826 0.15466 1.17435 0.81374 0.75233 0.40279 0.77229 0.90766 0.92035 0.21571 -0.12523 -0.21428 1.17433 0.81416 0.72519 0.69889 0.78246 0.95585 0.88561 0.08392 0.22342 0.15602 1.17431 0.81367 0.75151 0.47045 0.79106 0.91313 0.92130 0.18900 -0.15439 0.01964 1.17431 0.81399 0.74786 0.54865 0.78712 0.91490 0.94219 0.24089 0.07772 0.19149 1.17432 0.81375 0.75538 0.43796 0.78213 0.91500 0.92486 0.16920 -0.29251 -0.07703 1.17434 0.81386 0.75453 0.53213 0.76822 0.94264 0.92037 0.21013 0.19055 0.03070 1.17436 0.81408 0.75215 0.52649 0.77282 0.91353 0.94204 0.23694 0.05060 0.08596 1.17434 0.81396 0.75199 0.55628 0.77925 0.92878 0.92486 0.23876 0.18073 0.12147 1.17435 0.81396 0.75278 0.54312 0.77970 0.93223 0.91875 0.24280 0.19662 0.08428 1.17436 0.81405 0.75200 0.53605 0.77641 0.90880 0.94338 0.24268 0.03351 0.11981 1.17446 0.81432 0.80129 0.13395 0.80984 0.87846 0.81088 0.11065 0.09060 0.10826 1.17438 0.81410 0.75395 0.52721 0.77130 0.90902 0.94362 0.21658 0.01754 0.12233 1.17443 0.81421 0.75292 0.58705 0.88855 0.85530 0.84072 0.13169 0.12930 0.08124 1.17420 0.81439 0.72821 0.66770 0.91257 0.93305 0.88914 0.19540 0.22459 0.14891 0.51243 0.25563 0.51548 0.28763 0.51641 0.27529 0.51457 0.30439 0.51503 0.29662 0.51422 0.26002 0.51462 0.27165 0.51501 0.27609 0.50539 0.25366 0.51137 0.27998 0.51504 0.29016 0.51516 0.29062 0.51281 0.28535 0.51621 0.26992 0.51464 0.29239 0.51433 0.27508 0.50458 0.24762 0.52068 0.23972 0.49017 0.18797 0.51121 0.23120 0.51971 0.25122 0.51953 0.23694 0.51973 0.23882 0.51955 0.24965 0.51965 0.24922 0.51242 0.26366 0.51562 0.26893 0.50779 0.23033 0.51071 0.26131 0.51187 0.27303 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 O O N N C C 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 -0.288312 -0.254931 -0.107446 -0.343020 -0.372045 -0.345841 -0.359487 -0.488302 -0.131840 -0.405496 -0.410118 -0.398893 0.380281 -0.499851 0.110319 -0.439110 0.396919 -0.337481 -0.268961 -0.470430 -0.438577 -0.301040 0.267285 -0.250030 -0.255395 -0.688169 0.231942 0.196885 0.208305 0.181038 0.188350 0.225763 0.213730 0.208896 0.240956 0.208645 0.194805 0.194219 0.201844 0.213872 0.192976 0.210586 0.247802 0.239602 0.321857 0.257593 0.229069 0.243531 0.241444 0.230798 0.231129 0.223919 0.215441 0.261882 0.227989 0.215102 0.00000 -9.94304 -9.93034 -9.91699 -9.91655 -9.91614 -9.91544 -9.91219 -9.91163 -9.90784 -9.90648 -9.90572 -9.90541 -9.90493 -9.90492 -9.90471 -9.89969 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0.20391 0.20461 0.20504 0.20689 0.20981 0.21139 0.21699 0.22081 0.22820 0.23175 0.23237 0.24434 0.24562 0.25313 0.25549 0.25641 0.26351 0.26694 0.27015 0.27203 0.28293 0.28822 0.28995 0.29949 0.30267 0.30617 0.31022 0.31226 0.31558 0.32267 0.32802 0.33378 0.33814 0.33930 0.34628 0.35153 0.35490 0.35701 0.36056 0.36167 0.36918 0.37335 0.37522 0.37977 0.38485 0.39068 0.39478 0.39576 0.40042 0.40223 0.41182 0.41262 0.42047 0.42433 0.43211 0.43547 0.43687 0.44368 0.44671 0.45474 0.46754 0.46914 0.47339 0.48584 0.48967 0.49415 0.49787 0.50747 0.51640 0.52636 0.53913 0.54936 0.55499 0.56264 0.57773 0.58076 0.59632 0.60330 0.61347 0.61662 0.62738 0.63457 0.63852 0.65034 0.65672 0.66929 0.70100 0.70947 0.74365 0.75442 0.76986 0.77616 0.78536 0.79707 0.80024 0.81524 0.82670 0.83116 0.84468 0.85639 0.86340 0.86433 0.88608 0.90019 0.90345 0.92088 0.92931 0.93895 0.94482 0.96039 0.96763 0.97373 0.98047 0.98619 0.99812 1.00327 1.00593 1.02365 1.04011 1.04784 1.05474 1.06077 1.08438 1.09391 1.09927 1.10199 1.10597 1.11779 1.12505 1.13484 1.13575 1.14231 1.16095 1.16770 1.17656 1.17782 1.18957 1.19532 1.21065 1.22824 1.24396 1.26386 1.26967 1.27999 1.29562 1.29996 1.34294 1.39995 1.40440 1.41944 1.43326 1.47959 1.48727 1.49930 1.56066 1.60467 1.67607 1.72699 22.30184 22.37651 22.48145 22.48750 22.50081 22.55427 22.58475 22.58805 22.59430 22.60154 22.62435 22.62562 22.63646 22.66787 22.67254 22.67663 22.69152 22.70497 22.71374 22.74685 22.77589 22.80247 31.50261 31.55764 41.53056 41.55031 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78293 -18.73046 -14.01682 -13.98520 -10.02970 -9.94304 -9.93034 -9.91699 -9.91655 -9.91614 -9.91544 -9.91219 -9.91163 -9.90784 -9.90648 -9.90572 -9.90541 -9.90493 -9.90492 -9.90471 -9.89969 -9.89708 -9.88852 -9.88834 -9.88733 -9.88169 -0.98895 -0.90859 -0.84304 -0.83664 -0.79458 -0.75071 -0.73238 -0.71450 -0.69178 -0.68291 -0.67444 -0.67070 -0.65354 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.13238 0.85935 0.94792 0.89102 1.06482 1.15855 1.19702 0.26595 0.38760 0.40155 1.13251 0.85922 0.97126 0.85213 1.19997 1.04733 1.13940 0.42204 0.24937 0.42724 1.15942 0.83085 0.82944 0.77441 1.13517 0.89914 0.96850 0.32114 0.03922 0.13955 1.15908 0.83124 0.81995 0.69343 1.02261 0.97713 1.13198 0.21695 0.13672 0.36644 1.17434 0.81414 0.72973 0.63869 0.89810 0.89585 0.83181 0.14946 0.15343 0.07697 1.17434 0.81420 0.73103 0.62775 0.92083 0.80424 0.90275 0.19857 0.05056 0.12464 1.17435 0.81419 0.73116 0.62878 0.86901 0.90094 0.85483 0.16033 0.15820 0.06084 1.17430 0.81411 0.72266 0.65641 0.85045 0.91929 0.88493 0.06993 0.20545 0.17528 1.17428 0.81398 0.71914 0.61955 0.85569 0.85986 0.91938 0.00366 0.04110 0.14589 1.17429 0.81423 0.72388 0.62407 0.90398 0.89477 0.86125 0.16496 0.15630 0.08093 1.17429 0.81421 0.72321 0.63035 0.91833 0.86609 0.87421 0.18822 0.08703 0.12878 1.17430 0.81428 0.72393 0.61416 0.88891 0.86523 0.89955 0.15306 0.09014 0.17388 1.17440 0.81378 0.75012 0.44666 0.77447 0.89409 0.90473 0.20820 -0.11829 -0.20569 1.17431 0.81417 0.72678 0.68065 0.78592 0.96446 0.88528 0.06531 0.20412 0.15550 1.17436 0.81372 0.74972 0.50790 0.79388 0.89701 0.90927 0.16845 -0.15089 0.00788 1.17435 0.81401 0.74761 0.56218 0.78887 0.90766 0.92705 0.24286 0.07544 0.18188 1.17436 0.81379 0.75477 0.45048 0.78643 0.90032 0.91679 0.15549 -0.28683 -0.07145 1.17437 0.81390 0.75365 0.55744 0.77714 0.93500 0.90353 0.20545 0.20444 0.04590 1.17439 0.81411 0.75171 0.53716 0.77779 0.90512 0.92831 0.23724 0.04952 0.09652 1.17437 0.81399 0.75131 0.57447 0.78188 0.92071 0.91252 0.23556 0.18198 0.12129 1.17438 0.81399 0.75195 0.56004 0.78481 0.92083 0.90739 0.24165 0.19198 0.08820 1.17440 0.81408 0.75264 0.54002 0.78214 0.89860 0.92658 0.24160 0.02565 0.12004 1.17453 0.81437 0.80077 0.13936 0.80378 0.87104 0.79205 0.10565 0.08615 0.13163 1.17441 0.81413 0.75380 0.53755 0.77649 0.90025 0.92924 0.20639 0.03523 0.12356 1.17445 0.81422 0.75042 0.59895 0.87202 0.82933 0.87123 0.14225 0.12535 0.07557 1.17424 0.81440 0.72838 0.67067 0.92526 0.92582 0.86479 0.22222 0.21755 0.12087 0.51541 0.25605 0.51187 0.29910 0.51931 0.26783 0.51026 0.32000 0.51083 0.31192 0.51673 0.26218 0.51345 0.27294 0.51492 0.27782 0.51522 0.23544 0.51204 0.28211 0.51377 0.29225 0.51384 0.29243 0.51284 0.28697 0.51554 0.27017 0.51308 0.29756 0.51579 0.27742 0.50864 0.23835 0.51753 0.25332 0.48810 0.17556 0.51231 0.22351 0.51648 0.25734 0.51586 0.24437 0.51612 0.24690 0.51608 0.25885 0.51619 0.25602 0.51044 0.25620 0.51667 0.26679 0.50820 0.24269 0.50882 0.26635 0.50759 0.28198 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 O O N N C C 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 -0.306157 -0.300472 -0.096853 -0.355538 -0.362532 -0.348898 -0.352614 -0.472822 -0.152523 -0.398660 -0.404716 -0.397447 0.357522 -0.456512 0.128719 -0.421899 0.405848 -0.370823 -0.271876 -0.468086 -0.435218 -0.275751 0.280668 -0.251053 -0.253797 -0.664203 0.228538 0.189033 0.212859 0.169736 0.177250 0.221095 0.213614 0.207266 0.249342 0.205845 0.193979 0.193732 0.200191 0.214291 0.189360 0.206789 0.253010 0.229146 0.336347 0.264183 0.226184 0.239779 0.236985 0.225065 0.227791 0.233363 0.216537 0.249115 0.224833 0.210436 0.00000 5.65197511e-01 -7.46741328e-01 -8.81433890e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4366 -1.8980 -0.2240 2.3909 -148.9213 -157.1636 -145.6371 6.1708 1.8584 -4.3686 1.6527 -6.5896 4.9369 6.1708 1.8584 -4.3686 -29.4597 -92.4355 -16.5337 -13.0019 33.2290 -26.1205 -2.1820 -21.5997 -32.2657 27.0494 -6508.6563 -4974.1718 -2402.8783 -135.1154 440.7325 246.2076 -13.4009 294.7830 37.2945 -1914.2114 -1561.9580 -1208.6492 -85.4230 161.6750 42.9615 0 -1114.8309667 6.966E-9 1.319E-5 1.2287481,-4.8992038,3.6704557,4.5878039,1.3816884,-3.2479244 C01 [X(C22H30N2O2)] 0.5651975 -0.7467413 -0.0881434 @ 0.000017865 -0.000021219 0.000040947 -0.000000278 -0.000003138 0.000008230 0.000021510 -0.000004204 0.000016980 0.000035498 -0.000013095 -0.000004280 -0.000001883 -0.000005710 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0.000001945 0.000003605 -0.000003757 0.000009368 -0.000005299 0.000003724 0.000002155 0.000008472 -0.000009198 -0.000016854 -0.000008457 0.000009135 -0.000002945 -0.000000678 0.000002906 0.000000446 0.000006622 0.000001463 0.000003210 -0.000003367 -0.000004002 -0.000004132 -0.000003514 0.000003036 0.000003699 0.000004397 -0.000005388 0.000007158 0.000000013 0.000000738 -0.000000310 0.000002716 -0.000003970 0.000002792 -0.000011460 0.000003618 -0.000001842 -0.000003846 0.000015193 -0.000003262 0.000001724 0.000005656 -0.000003430 0.000002428 0.000010237 -0.000001491 -0.000000917 0.000012631 -0.000004228 -0.000009102 -0.000005298 -0.000005301 -0.000009244 0.000002813 0.000005777 -0.000002002 -0.000010580 0.000003193 -0.000000079 -0.000012399 -0.000010148 0.000007974 0.000008412 0.000009809 0.000002702 0.000003571 0.000010892 0.000003687 -0.000000051 -0.000000360 -0.000018078 -0.000008487 0.000000779 0.000004711 -0.000005300 324.24759999999975 AuxInfo=1/0/N:26,25,12,24,22,10,11,19,21,20,18,16,8,6,7,5,14,17,9,15,13,23,4,3,2,1/E:(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:56OO1NNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s6;s7;s10s11;s9;s4s9;s13;s13;s15;s15;s16;s17s19;s17;s18;s1s2s4;s21s22;s1;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s4;s18;s19;s20;s21;s22;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000298986 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:26,25,12,24,22,10,11,19,21,20,18,16,8,6,7,5,14,17,9,15,13,23,4,3,2,1/E:(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:56OO1NNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s6;s7;s10s11;s9;s4s9;s13;s13;s15;s15;s16;s17s19;s17;s18;s1s2s4;s21s22;s1;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s4;s18;s19;s20;s21;s22;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-513.inp" -scrdir="/scratch/" chk=000298986-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 000298986 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 16 16 14 14 12 12 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 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000319 0.000071 0.077435 0.023144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.381995e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2364.3089221808 320 744 320 96 96 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 56 56 56 1.00e+00 60 F C22H30N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:26,25,12,24,22,10,11,19,21,20,18,16,8,6,7,5,14,17,9,15,13,23,4,3,2,1/E:(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,25.1/rA:56OO1NNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s8;s6;s7;s10s11;s9;s4s9;s13;s13;s15;s15;s16;s17s19;s17;s18;s1s2s4;s21s22;s1;s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s4;s18;s19;s20;s21;s22;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1917042 0.1486966 0.1141410 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= 23436 NPrTT= 118006 LenC2= 20154 LenP2D= 61068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.89D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 311 311 311 311 311 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1114.34057663535 -1114.50390833066 -0.163331695309 -1114.63495024082 -0.131041910154 -1113.54424161354 1.090708627271 -1114.72779313450 -1.183551520959 -1114.82228428632 -0.094491151815 -1114.83021882402 -0.007934537700 -1114.83070338578 -0.000484561760 -1114.83082820992 -0.000124824140 -1114.83083696322 -0.000008753304 -1114.83098130841 -0.000144345189 -1114.83098885641 -0.000007548002 -1114.83098283421 0.000006022203 -1114.83099266536 -0.000009831150 -1114.83099286722 -0.000000201860 -1114.83099287119 -0.000000003964 -1114.83099287133 -0.000000000146 -1114.83099287141 -0.000000000082 -1114.83099287136 0.000000000051 -1114.83099287 19 1.109085762299e+03 -7.323027073689e+03 2.734801396338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 939524096 MDV= 939313219 LenX= 939313219 LenY= 939210378 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523212 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= 740000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 4.60D+02 1.23D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.28D+02 2.30D+00. 168 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 4.28D-01 4.59D-02. 168 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.31D-04 6.65D-04. 88 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.98D-08 1.27D-05. 4 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 2.02D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 1.99D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 767 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.935 -13.908 275.439 24.319 2.862 266.322 340.176 -39.248 509.489 74.248 5.567 529.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11942.200S 2018-04-20T16:40:59.000+02:00 -18.78293 -18.73046 -14.01683 -13.98521 -10.02970 -9.94305 -9.93035 -9.91699 -9.91656 -9.91614 -9.91545 -9.91220 -9.91163 -9.90784 -9.90648 -9.90573 -9.90541 -9.90493 -9.90491 -9.90472 -9.89968 -9.89709 -9.88852 -9.88835 -9.88734 -9.88169 -0.98895 -0.90859 -0.84304 -0.83665 -0.79457 -0.75071 -0.73238 -0.71450 -0.69178 -0.68291 -0.67444 -0.67070 -0.65354 -0.64231 -0.59729 -0.57130 -0.56586 -0.55655 -0.55465 -0.55106 -0.53188 -0.52096 -0.50131 -0.48582 -0.47498 -0.46305 -0.45439 -0.44228 -0.43535 -0.42953 -0.41743 -0.40740 -0.40238 -0.39831 -0.39259 -0.38934 -0.38773 -0.38198 -0.37604 -0.37035 -0.36758 -0.36468 -0.35811 -0.35553 -0.34881 -0.34494 -0.33886 -0.33627 -0.33236 -0.32625 -0.32002 -0.31578 -0.31118 -0.30686 -0.30048 -0.29850 -0.28925 -0.28602 -0.28211 -0.27821 -0.27549 -0.26787 -0.26484 -0.24990 -0.23307 -0.22266 -0.21521 -0.20721 -0.19155 -0.16372 -0.07049 -0.04280 -0.01027 0.00842 0.04519 0.06173 0.07620 0.08028 0.08564 0.08851 0.09197 0.10020 0.10449 0.10785 0.10848 0.11362 0.11636 0.11976 0.12108 0.12456 0.12675 0.12835 0.13290 0.13938 0.14256 0.14735 0.14962 0.15407 0.16161 0.16268 0.16502 0.16775 0.17206 0.17500 0.18079 0.18292 0.18578 0.19262 0.19953 0.20126 0.20389 0.20461 0.20504 0.20689 0.20981 0.21140 0.21699 0.22080 0.22819 0.23176 0.23237 0.24434 0.24562 0.25312 0.25549 0.25638 0.26350 0.26694 0.27015 0.27206 0.28290 0.28821 0.28998 0.29947 0.30266 0.30614 0.31021 0.31224 0.31555 0.32267 0.32802 0.33378 0.33813 0.33928 0.34628 0.35152 0.35490 0.35700 0.36053 0.36166 0.36915 0.37331 0.37521 0.37979 0.38482 0.39069 0.39476 0.39576 0.40036 0.40223 0.41182 0.41259 0.42045 0.42436 0.43209 0.43546 0.43686 0.44365 0.44669 0.45472 0.46753 0.46915 0.47339 0.48585 0.48969 0.49416 0.49787 0.50748 0.51640 0.52636 0.53913 0.54936 0.55499 0.56263 0.57773 0.58080 0.59633 0.60333 0.61346 0.61661 0.62738 0.63456 0.63852 0.65035 0.65674 0.66927 0.70099 0.70946 0.74364 0.75444 0.76981 0.77619 0.78540 0.79707 0.80024 0.81525 0.82671 0.83117 0.84468 0.85639 0.86341 0.86431 0.88609 0.90020 0.90344 0.92088 0.92929 0.93895 0.94481 0.96039 0.96761 0.97372 0.98045 0.98617 0.99808 1.00325 1.00592 1.02366 1.04011 1.04784 1.05476 1.06077 1.08439 1.09390 1.09926 1.10198 1.10597 1.11779 1.12506 1.13483 1.13576 1.14227 1.16095 1.16769 1.17656 1.17782 1.18956 1.19531 1.21065 1.22824 1.24395 1.26383 1.26964 1.28007 1.29563 1.29997 1.34294 1.39994 1.40439 1.41943 1.43327 1.47960 1.48726 1.49929 1.56065 1.60467 1.67609 1.72700 22.30184 22.37651 22.48145 22.48750 22.50081 22.55426 22.58475 22.58804 22.59429 22.60153 22.62435 22.62562 22.63646 22.66787 22.67254 22.67663 22.69152 22.70497 22.71374 22.74685 22.77590 22.80247 31.50260 31.55763 41.53056 41.55031 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 O O N N C C 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 -0.306181 -0.300461 -0.096833 -0.355501 -0.362448 -0.349175 -0.352561 -0.473073 -0.152588 -0.398540 -0.404758 -0.397483 0.357457 -0.456658 0.128699 -0.421929 0.406103 -0.370709 -0.271851 -0.468131 -0.435163 -0.275704 0.280642 -0.251153 -0.253904 -0.664089 0.228566 0.189004 0.212913 0.169778 0.177254 0.221088 0.213652 0.207329 0.249389 0.205844 0.193985 0.193732 0.200200 0.214296 0.189376 0.206826 0.253079 0.229150 0.336363 0.264153 0.226166 0.239776 0.236948 0.225019 0.227828 0.233393 0.216560 0.249091 0.224818 0.210416 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 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.306181 -0.300461 -0.096833 -0.019137 0.055121 0.033516 0.045781 -0.052091 0.096801 0.001290 -0.010826 0.006190 0.357457 0.003246 0.128699 -0.192779 0.406103 -0.106557 -0.045685 -0.228355 -0.198215 -0.050685 0.280642 -0.023325 0.196049 0.020236 0.00000 6.55457846e-01 6.74106802e-01 2.44302184e-02 2.24935017e+02 -1.39075844e+01 2.75438994e+02 2.43186709e+01 2.86222547e+00 2.66322002e+02 -4.5377 0.0005 0.0006 0.0008 3.2080 7.7661 14.0611 19.8174 25.5506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0775 19.1805 25.4474 34.4488 40.0993 46.0753 52.3126 70.8049 86.3281 91.6080 129.8501 144.7207 149.7861 159.6062 178.9176 213.6022 231.1295 245.4574 255.2707 265.3907 276.7487 313.6808 322.1007 344.6837 376.4709 390.2017 412.1606 413.9287 428.5593 448.6987 454.9108 473.7511 489.5805 505.3807 521.2422 538.9372 552.0220 585.0412 587.8716 606.7867 636.6038 663.9458 684.5233 698.5884 728.8456 747.9527 785.1085 789.9914 794.8227 802.1051 813.2504 816.3520 822.8105 845.4746 853.2198 869.2323 881.2998 897.8883 905.0728 917.3188 939.1717 956.4046 965.0279 978.1254 984.0010 993.3587 999.3693 1008.4294 1016.4944 1033.9285 1036.3266 1050.3121 1063.6357 1078.9223 1089.7989 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