Gaussian 09 GINC-KIMIK2065 CBGUSER 000200913 EM64L-G09RevD.01 4-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 272.2160999999998 1 1 AuxInfo=1/0/N:11,22,14,20,21,12,13,18,19,9,10,8,4,6,7,15,16,17,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,4.3,5.3,8.3,9.3,18.3,21.4/rA:53ON4NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3s4;s5;s5;s2;s9;s10;s12s13;s1s6;s1s7;s3;s17;s17;s18;s19;s20s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16037.inp" -scrdir="/scratch/" chk=000200913.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200913 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 15 16 4 6 7 11 5 8 17 8 23 24 9 10 25 15 26 27 16 28 29 30 31 12 32 33 13 34 35 36 37 38 14 39 40 14 41 42 43 44 45 46 47 48 18 19 20 49 21 50 22 51 22 52 53 1.4333 1.4338 1.5328 1.5335 1.5295 1.5102 1.5012 1.4736 1.4479 1.5561 1.1177 1.1135 1.5424 1.5445 1.1258 1.5373 1.118 1.1137 1.5367 1.1145 1.1182 1.1155 1.1175 1.5335 1.1072 1.1081 1.5363 1.102 1.1109 1.1039 1.1094 1.1104 1.5337 1.1081 1.1074 1.534 1.1078 1.1071 1.1077 1.1072 1.1049 1.113 1.1131 1.1046 1.4092 1.4049 1.3951 1.0901 1.3977 1.094 1.3999 1.092 1.3971 1.0916 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 6 6 7 5 5 8 2 2 2 8 8 23 3 3 3 9 9 10 2 2 2 15 15 26 2 2 2 16 16 28 3 3 3 4 4 30 5 5 5 12 12 32 5 5 5 13 13 34 2 2 2 36 36 37 9 9 9 14 14 39 10 10 10 14 14 41 12 12 12 13 13 43 1 1 1 6 6 45 1 1 1 7 7 47 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 6 7 11 7 11 11 8 17 17 8 23 24 23 24 24 9 10 25 10 25 25 15 26 27 26 27 27 16 28 29 28 29 29 4 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 14 41 42 41 42 42 13 43 44 43 44 44 6 45 46 45 46 46 7 47 48 47 48 48 18 19 19 20 49 49 21 50 50 22 51 51 22 52 52 21 53 53 112.7781 107.9418 109.6499 109.9928 108.9554 109.668 110.5826 116.4187 119.4454 114.1566 114.6315 108.4347 108.7906 109.285 109.369 105.9727 108.6535 115.3081 105.0702 111.0123 108.1794 108.2497 111.8125 108.9336 110.0253 108.6914 110.4967 106.7268 111.85 110.1349 108.7763 110.4917 108.9374 106.4815 115.6258 107.6406 108.2803 110.7108 108.4987 105.5994 110.1642 111.043 109.9698 109.6849 110.2045 105.6883 110.1282 110.9889 110.1454 109.2173 109.2542 107.0401 112.224 111.9 111.6802 107.4328 107.6924 105.5543 111.3246 109.5604 110.2545 109.8942 110.06 105.5887 111.6077 109.9908 109.7646 109.6767 109.8091 105.8287 111.3168 109.8755 109.8911 109.8356 110.0526 105.7185 109.9425 110.4164 102.4363 113.0746 111.3161 109.1427 109.9351 102.3835 110.43 111.3183 113.1169 109.1358 116.5822 123.4748 119.9416 119.6705 119.9219 120.323 119.7272 120.3655 119.8105 120.4143 119.7936 119.7818 120.4005 119.7159 119.879 119.8352 119.9972 120.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 D160 D161 D162 D163 16 16 16 15 15 15 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 6 6 6 7 7 7 8 8 8 17 17 17 5 5 5 17 17 17 5 5 8 8 2 2 2 23 23 23 24 24 24 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 3 3 19 19 3 3 18 18 17 17 49 49 17 17 50 50 18 18 51 51 19 19 52 52 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 15 15 15 16 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 45 46 7 47 48 8 23 24 8 23 24 8 23 24 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 36 37 38 36 37 38 36 37 38 9 10 25 9 10 25 4 30 31 4 30 31 18 19 18 19 3 30 31 3 30 31 3 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 45 46 1 45 46 1 45 46 1 47 48 1 47 48 1 47 48 14 39 40 14 39 40 14 39 40 14 41 42 14 41 42 14 41 42 13 43 44 13 43 44 13 43 44 12 43 44 12 43 44 12 43 44 20 49 20 49 21 50 21 50 22 51 22 51 22 52 22 52 21 53 21 53 20 53 20 53 -61.2813 64.1645 -179.7063 61.3462 179.7424 -64.1582 178.8729 -58.7281 56.0944 60.3072 -177.2938 -62.4714 -61.5056 60.8933 175.7158 -170.313 -50.1661 66.5053 -51.3045 68.8423 -174.4862 69.8604 -169.9927 -53.3213 169.3246 -67.3952 48.9516 51.3882 174.6684 -68.9848 -69.2164 54.0637 170.4105 -173.9814 65.1515 -52.9361 -55.4164 -176.2834 65.6289 64.7624 -56.1046 -174.1922 166.667 -68.0049 51.0777 -49.7039 75.6242 -165.2932 84.3318 -151.3269 -37.6098 -61.1986 63.1427 176.8599 135.8974 -43.6717 -79.6975 100.7334 118.8076 -3.9225 -119.3677 -3.1296 -125.8597 118.6952 -118.7264 118.5434 3.0983 -174.6698 63.6108 -53.0084 57.524 -64.1955 179.1853 -61.1109 177.1696 60.5504 178.9 57.8302 -60.5329 -57.0001 -178.0699 63.5671 61.5925 -59.4773 -177.8404 55.9765 -67.9367 168.7753 -64.312 171.7748 48.4868 178.8907 54.9775 -68.3105 -56.1675 -168.8993 67.7885 -179.2457 68.0225 -55.2897 64.1115 -48.6204 -171.9325 -56.5266 -178.2871 65.9215 65.9958 -55.7647 -171.5561 -178.0484 60.1911 -55.6003 55.6674 -66.3024 177.6487 177.7914 55.8215 -60.2273 -65.4343 172.5958 56.547 55.5193 177.4155 -66.6624 177.0857 -61.018 54.9041 -67.0409 54.8554 170.7775 -55.1724 -177.0918 66.9158 66.9784 -54.941 -170.9334 -177.128 60.9526 -55.0398 -179.6486 -2.9814 -0.0633 176.6039 179.4103 2.9938 -0.145 -176.5615 -0.3922 178.4406 -177.0458 1.7869 0.8123 -178.4045 177.2489 -1.9679 1.0552 179.3593 -177.7777 0.5264 -1.2663 -179.5678 177.9493 -0.3522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18915 NPrTT= 94083 LenC2= 16867 LenP2D= 52788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.66D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00237 0.00345 0.00471 0.00483 0.00514 0.00550 0.00593 0.00643 0.00711 0.01045 0.01250 0.01825 0.01875 0.01922 0.01975 0.02038 0.02103 0.02104 0.02120 0.02123 0.02128 0.02197 0.02540 0.02774 0.03536 0.03734 0.03855 0.03970 0.04081 0.04188 0.04241 0.04633 0.04641 0.04746 0.04771 0.04816 0.04864 0.04943 0.05112 0.05346 0.05410 0.05493 0.05558 0.05603 0.05757 0.05908 0.05929 0.06047 0.06126 0.06151 0.06784 0.07023 0.07844 0.07950 0.08057 0.08068 0.08091 0.08154 0.08222 0.08254 0.08449 0.08789 0.08938 0.09027 0.09757 0.10542 0.11607 0.12009 0.12039 0.12099 0.12528 0.12950 0.13190 0.13360 0.14902 0.15571 0.15744 0.15867 0.15976 0.16002 0.16022 0.16080 0.16254 0.16373 0.16653 0.17176 0.19766 0.21023 0.21413 0.21886 0.22027 0.22993 0.24037 0.24942 0.25297 0.26441 0.26725 0.27148 0.27561 0.27710 0.28186 0.28584 0.28775 0.28963 0.29007 0.29348 0.30363 0.31065 0.31129 0.31550 0.31713 0.31839 0.31870 0.31935 0.32027 0.32218 0.32246 0.32276 0.32308 0.32499 0.32677 0.32752 0.32804 0.32812 0.32846 0.32849 0.32884 0.32913 0.32920 0.32972 0.33182 0.33317 0.33434 0.33562 0.33882 0.34289 0.34595 0.34639 0.34739 0.34776 0.35069 0.35690 0.38548 0.39063 0.39883 0.41398 0.44126 0.44799 0.45679 0.45834 0.49139 0.55083 RFO step: Lambda=-4.17142248D-08. 1 2 0.00138423 0.00000086 0.00000058 0.00000013 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 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 D156 D157 D158 D159 D160 D161 D162 D163 2.77070 2.77048 2.93832 2.93479 2.91902 2.88359 2.83836 2.77135 2.69567 2.93966 2.08711 2.08502 2.93208 2.94132 2.10108 2.90412 2.08409 2.08583 2.90418 2.08374 2.08508 2.09344 2.08336 2.92922 2.08707 2.09054 2.92755 2.09714 2.08990 2.07564 2.07742 2.08046 2.92369 2.08954 2.09716 2.92295 2.09793 2.09021 2.08963 2.09588 2.09721 2.08158 2.08127 2.09798 2.70192 2.69666 2.66875 2.07085 2.66265 2.06171 2.66704 2.07118 2.67178 2.07033 2.06740 1.92319 1.87292 1.91518 1.91434 1.89134 1.92208 1.94641 2.04438 2.17335 2.06456 2.04323 1.84720 1.85826 1.89847 1.91080 1.90137 1.98875 2.00085 1.82439 1.95067 1.83317 1.84646 1.96309 1.84971 1.87350 1.91289 1.95454 1.90640 1.95479 1.88277 1.85197 1.94707 1.91458 1.90978 1.88176 1.95392 1.89225 1.94291 1.92805 1.86478 1.92150 1.94024 1.90526 1.90214 1.93014 1.86395 1.92996 1.91819 1.92953 1.91877 1.90508 1.86107 1.92099 1.90964 1.89338 1.90763 1.91712 1.91503 1.94920 1.90756 1.91257 1.92525 1.90635 1.86077 1.94286 1.91020 1.91528 1.90391 1.92761 1.86213 1.93970 1.92069 1.91011 1.91968 1.90967 1.86234 1.93304 1.92996 1.84912 1.96340 1.89873 1.88509 1.93086 1.84900 1.93292 1.90288 1.95607 1.88823 2.10623 2.12971 2.04704 2.11555 2.10725 2.05823 2.11209 2.10128 2.06967 2.10879 2.08034 2.09388 2.11503 2.07540 2.09271 2.06778 2.10788 2.10751 -1.06644 1.12225 -3.12257 1.08223 -3.14108 -1.09755 3.10716 -1.05761 0.96400 1.05566 -3.10911 -1.08750 -1.08821 1.03020 3.05181 -2.94923 -0.85931 1.17637 -0.88224 1.20768 -3.03982 1.25110 -2.94216 -0.90648 2.93360 -1.20035 0.84487 0.89363 3.04287 -1.19510 -1.22479 0.92445 2.96966 -2.93709 1.24963 -0.83909 -0.87965 -2.97611 1.21835 1.22081 -0.87565 -2.96438 2.33465 -1.67005 0.34328 -0.85310 1.42539 -2.84447 1.88531 -2.25511 -0.20237 -1.21310 0.92966 2.98241 2.76991 -0.39344 -0.41832 2.70150 2.95815 0.80865 -1.26019 0.86675 -1.28275 2.93159 -1.20915 2.92454 0.85569 -3.00457 1.16900 -0.88276 0.97559 -1.13402 3.09741 -1.01842 -3.12803 1.10340 3.00936 0.88781 -1.16195 -0.97692 -3.09847 1.13496 1.00886 -1.11269 3.12074 0.98426 -1.18548 3.00986 -1.06859 3.04486 0.95701 3.09602 0.92628 -1.16157 -1.01394 -3.04060 1.15264 -3.12642 1.13011 -0.95984 1.03771 -0.98896 -3.07890 -0.97369 -3.10890 1.14110 1.15863 -0.97658 -3.00977 -3.08062 1.06736 -0.96583 0.96658 -1.13943 3.10587 3.08778 0.98177 -1.05611 -1.15975 3.01743 0.97954 0.97809 3.10893 -1.13302 3.10313 -1.04921 0.99202 -1.14030 0.99054 3.03178 -0.97101 -3.10243 1.14037 1.13870 -0.99273 -3.03312 -3.10318 1.04858 -0.99180 3.13025 -0.08345 0.00943 3.07890 -3.13465 -0.01141 -0.01413 3.10912 -0.00387 3.11732 -3.07531 0.04588 0.01346 -3.13808 -3.11011 0.02153 0.00258 3.13854 -3.11846 0.01750 -0.00734 3.13989 -3.13888 0.00834 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 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0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00008 0.00011 0.00009 -0.00006 -0.00008 -0.00006 -0.00109 -0.00086 -0.00088 -0.00106 -0.00083 -0.00085 -0.00104 -0.00080 -0.00083 0.00012 0.00007 0.00006 0.00004 -0.00001 -0.00002 0.00006 0.00001 0.00000 -0.00017 -0.00034 -0.00034 -0.00010 -0.00027 -0.00027 -0.00015 -0.00032 -0.00033 -0.00121 -0.00125 -0.00119 -0.00120 -0.00125 -0.00118 -0.00116 -0.00120 -0.00114 -0.00067 -0.00066 -0.00065 -0.00059 -0.00058 -0.00057 -0.00049 -0.00047 -0.00045 -0.00057 -0.00055 -0.00052 0.00088 0.00097 0.00096 0.00106 0.00010 0.00012 0.00014 -0.00008 -0.00005 -0.00003 -0.00013 -0.00011 -0.00009 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00005 0.00001 -0.00001 0.00000 0.00007 0.00003 0.00010 0.00008 0.00004 0.00011 0.00001 -0.00003 0.00003 -0.00003 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 0.00002 0.00000 -0.00001 0.00008 0.00010 0.00009 0.00015 0.00017 0.00016 0.00025 0.00027 0.00027 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00006 -0.00008 -0.00008 -0.00006 -0.00009 -0.00009 -0.00008 -0.00010 -0.00011 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00004 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00007 -0.00006 -0.00003 0.00005 0.00006 0.00014 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00009 -0.00004 0.00004 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00009 -0.00009 2.77072 2.77044 2.93839 2.93469 2.91899 2.88365 2.83842 2.77129 2.69561 2.93966 2.08711 2.08502 2.93208 2.94135 2.10106 2.90414 2.08409 2.08583 2.90418 2.08374 2.08510 2.09344 2.08337 2.92922 2.08707 2.09054 2.92753 2.09714 2.08990 2.07562 2.07742 2.08046 2.92369 2.08954 2.09717 2.92294 2.09792 2.09022 2.08963 2.09588 2.09721 2.08158 2.08127 2.09798 2.70190 2.69666 2.66875 2.07086 2.66262 2.06170 2.66702 2.07118 2.67179 2.07032 2.06740 1.92319 1.87288 1.91512 1.91439 1.89136 1.92212 1.94640 2.04450 2.17340 2.06440 2.04319 1.84725 1.85815 1.89864 1.91072 1.90137 1.98876 2.00083 1.82447 1.95068 1.83311 1.84643 1.96316 1.84972 1.87349 1.91282 1.95456 1.90638 1.95479 1.88279 1.85206 1.94691 1.91468 1.90973 1.88181 1.95387 1.89230 1.94293 1.92796 1.86480 1.92151 1.94028 1.90524 1.90213 1.93014 1.86395 1.92999 1.91816 1.92953 1.91881 1.90509 1.86104 1.92102 1.90961 1.89344 1.90766 1.91709 1.91496 1.94919 1.90757 1.91259 1.92525 1.90635 1.86077 1.94287 1.91023 1.91528 1.90391 1.92759 1.86211 1.93970 1.92070 1.91012 1.91968 1.90966 1.86234 1.93302 1.92996 1.84910 1.96343 1.89874 1.88507 1.93094 1.84897 1.93291 1.90285 1.95604 1.88827 2.10612 2.12980 2.04707 2.11554 2.10725 2.05823 2.11205 2.10131 2.06969 2.10878 2.08031 2.09391 2.11505 2.07541 2.09268 2.06778 2.10790 2.10749 -1.06636 1.12237 -3.12249 1.08217 -3.14116 -1.09761 3.10607 -1.05847 0.96312 1.05460 -3.10993 -1.08835 -1.08925 1.02940 3.05098 -2.94911 -0.85924 1.17643 -0.88220 1.20767 -3.03984 1.25116 -2.94215 -0.90648 2.93344 -1.20068 0.84453 0.89354 3.04260 -1.19537 -1.22494 0.92413 2.96934 -2.93830 1.24838 -0.84029 -0.88085 -2.97736 1.21716 1.21966 -0.87685 -2.96552 2.33398 -1.67070 0.34263 -0.85369 1.42481 -2.84504 1.88482 -2.25558 -0.20281 -1.21367 0.92912 2.98188 2.77080 -0.39247 -0.41736 2.70256 2.95825 0.80877 -1.26005 0.86667 -1.28281 2.93156 -1.20928 2.92443 0.85560 -3.00462 1.16894 -0.88281 0.97555 -1.13408 3.09735 -1.01840 -3.12803 1.10340 3.00943 0.88785 -1.16185 -0.97684 -3.09843 1.13506 1.00887 -1.11271 3.12077 0.98423 -1.18553 3.00980 -1.06862 3.04481 0.95694 3.09604 0.92628 -1.16158 -1.01386 -3.04050 1.15273 -3.12627 1.13028 -0.95967 1.03796 -0.98868 -3.07863 -0.97371 -3.10891 1.14107 1.15865 -0.97656 -3.00976 -3.08061 1.06737 -0.96583 0.96652 -1.13951 3.10579 3.08772 0.98169 -1.05620 -1.15983 3.01732 0.97943 0.97814 3.10898 -1.13297 3.10317 -1.04917 0.99206 -1.14026 0.99058 3.03181 -0.97101 -3.10244 1.14037 1.13873 -0.99270 -3.03308 -3.10317 1.04858 -0.99179 3.13028 -0.08342 0.00936 3.07884 -3.13468 -0.01136 -0.01406 3.10926 -0.00385 3.11735 -3.07530 0.04590 0.01345 -3.13805 -3.11019 0.02149 0.00261 3.13857 -3.11843 0.01753 -0.00738 3.13985 -3.13897 0.00826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.006180 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.522030e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 15 16 4 6 7 11 5 8 17 8 23 24 9 10 25 15 26 27 16 28 29 30 31 12 32 33 13 34 35 36 37 38 14 39 40 14 41 42 43 44 45 46 47 48 18 19 20 49 21 50 22 51 22 52 53 1.4662 1.4661 1.5549 1.553 1.5447 1.5259 1.502 1.4665 1.4265 1.5556 1.1044 1.1033 1.5516 1.5565 1.1118 1.5368 1.1029 1.1038 1.5368 1.1027 1.1034 1.1078 1.1025 1.5501 1.1044 1.1063 1.5492 1.1098 1.1059 1.0984 1.0993 1.1009 1.5472 1.1057 1.1098 1.5468 1.1102 1.1061 1.1058 1.1091 1.1098 1.1015 1.1014 1.1102 1.4298 1.427 1.4122 1.0958 1.409 1.091 1.4113 1.096 1.4138 1.0956 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 4 4 4 6 6 7 5 5 8 2 2 2 8 8 23 3 3 3 9 9 10 2 2 2 15 15 26 2 2 2 16 16 28 3 3 3 4 4 30 5 5 5 12 12 32 5 5 5 13 13 34 2 2 2 36 36 37 9 9 9 14 14 39 10 10 10 14 14 41 12 12 12 13 13 43 1 1 1 6 6 45 1 1 1 7 7 47 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 6 7 11 7 11 11 8 17 17 8 23 24 23 24 24 9 10 25 10 25 25 15 26 27 26 27 27 16 28 29 28 29 29 4 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 14 41 42 41 42 42 13 43 44 43 44 44 6 45 46 45 46 46 7 47 48 47 48 48 18 19 19 20 49 49 21 50 50 22 51 51 22 52 52 21 53 53 110.1909 107.3101 109.7318 109.6835 108.3658 110.1272 111.5211 117.1346 124.524 118.2906 117.0683 105.8367 106.4704 108.7746 109.4806 108.9407 113.9468 114.6402 104.5301 111.7652 105.0328 105.7943 112.477 105.9803 107.3434 109.6006 111.9869 109.2285 112.0009 107.8746 106.1102 111.5586 109.6976 109.4223 107.8171 111.9515 108.4178 111.3205 110.469 106.8443 110.0941 111.1676 109.1634 108.9844 110.589 106.7968 110.5788 109.9044 110.5539 109.9376 109.1533 106.6315 110.0648 109.4141 108.4826 109.2989 109.8427 109.723 111.6811 109.2954 109.5825 110.3089 109.2261 106.6144 111.3178 109.4465 109.7374 109.0862 110.4439 106.6919 111.1364 110.0476 109.4414 109.9898 109.4159 106.7043 110.755 110.5786 105.9468 112.4947 108.7892 108.0077 110.6304 105.9401 110.7483 109.0271 112.0743 108.1877 120.6783 122.0236 117.287 121.2121 120.7363 117.9276 121.0137 120.3946 118.5835 120.8248 119.1945 119.9704 121.1821 118.9119 119.9035 118.4753 120.7724 120.7514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D159 D160 D161 D162 16 16 16 15 15 15 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 6 6 6 7 7 7 8 8 8 17 17 17 5 5 5 17 17 17 5 5 8 8 2 2 2 23 23 23 24 24 24 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 3 3 19 19 3 3 18 18 17 17 49 49 17 17 50 50 18 18 51 51 19 19 52 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 15 15 15 16 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 45 46 7 47 48 8 23 24 8 23 24 8 23 24 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 36 37 38 36 37 38 36 37 38 9 10 25 9 10 25 4 30 31 4 30 31 18 19 18 19 3 30 31 3 30 31 3 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 1 45 46 1 45 46 1 45 46 1 47 48 1 47 48 1 47 48 14 39 40 14 39 40 14 39 40 14 41 42 14 41 42 14 41 42 13 43 44 13 43 44 13 43 44 12 43 44 12 43 44 12 43 44 20 49 20 49 21 50 21 50 22 51 22 51 22 52 22 52 21 53 21 53 20 53 20 -61.1023 64.3003 -178.9104 62.007 -179.9709 -62.885 178.0274 -60.5964 55.2334 60.485 -178.1387 -62.3089 -62.35 59.0262 174.856 -168.9786 -49.2351 67.4012 -50.5487 69.1948 -174.1689 71.6829 -168.5736 -51.9372 168.083 -68.7748 48.4075 51.2014 174.3436 -68.4742 -70.1753 52.967 170.1492 -168.2828 71.5986 -48.0766 -50.4001 -170.5186 69.8062 69.9474 -50.1711 -169.8463 133.7653 -95.6868 19.6683 -48.8791 81.6688 -162.9761 108.0204 -129.2082 -11.5948 -69.5055 53.2659 170.8793 158.7044 -22.5427 -23.9682 154.7847 169.4894 46.332 -72.2038 49.661 -73.4963 167.9678 -69.2791 167.5635 49.0277 -172.1493 66.9789 -50.5783 55.8974 -64.9744 177.4684 -58.3509 -179.2227 63.2201 172.4234 50.8678 -66.5748 -55.9736 -177.5291 65.0283 57.8034 -63.7522 178.8052 56.394 -67.9229 172.452 -61.2256 174.4575 54.8324 177.389 53.0721 -66.553 -58.0943 -174.2135 66.0416 -179.1304 64.7504 -54.9945 59.4562 -56.663 -176.4079 -55.7881 -178.1268 65.38 66.3847 -55.954 -172.4472 -176.5063 61.155 -55.3381 55.381 -65.2844 177.9532 176.917 56.2515 -60.5109 -66.4488 172.8857 56.1234 56.0406 178.1287 -64.9173 177.7963 -60.1155 56.8385 -65.3342 56.7539 173.7079 -55.6345 -177.7563 65.3383 65.2424 -56.8793 -173.7847 -177.7989 60.0793 -56.8261 179.3503 -4.7816 0.54 176.4081 -179.6024 -0.6537 -0.8093 178.1394 -0.2218 178.6095 -176.2023 2.6289 0.7712 -179.799 -178.1961 1.2337 0.1476 179.825 -178.6746 1.0028 -0.4204 179.9022 -179.8446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:11,22,14,20,21,12,13,18,19,9,10,8,4,6,7,15,16,17,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,4.3,5.3,8.3,9.3,18.3,21.4/rA:53ON4NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3s4;s5;s5;s2;s9;s10;s12s13;s1s6;s1s7;s3;s17;s17;s18;s19;s20s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4311992 0.1686742 0.1405037 -10.09351 -10.09218 -10.09196 -10.08453 -10.06700 -10.04353 -10.02978 -10.00870 -10.00764 -10.00743 -10.00552 -10.00425 -9.98934 -9.97585 -9.97271 -9.96618 -9.96577 -1.10998 -1.07576 -0.96574 -0.88424 -0.87263 -0.85121 -0.83493 -0.83025 -0.78773 -0.78382 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 -8.0181 -1.0547 -0.2950 8.0925 -99.3367 -111.5362 -117.9726 6.5961 -4.2783 -0.4233 10.2785 -1.9210 -8.3574 6.5961 -4.2783 -0.4233 4.0327 -43.0480 -27.3767 21.0167 -6.0232 -5.3560 -23.5469 -19.3042 -3.8925 -5.9834 -6698.1521 -2676.2115 -976.3869 -560.8205 -54.6661 -722.1744 180.0240 53.1025 185.9206 -1466.8147 -1096.9132 -616.4840 96.3350 7.9747 -233.9765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:11,22,14,20,21,12,13,18,19,9,10,8,4,6,7,15,16,17,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,4.3,5.3,8.3,9.3,18.3,21.4/rA:53ON4NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3s4;s5;s5;s2;s9;s10;s12s13;s1s6;s1s7;s3;s17;s17;s18;s19;s20s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3530146 0.1596423 0.1220104 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= 268 268 269 269 269 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 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 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 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= 18915 NPrTT= 94083 LenC2= 16528 LenP2D= 51167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.70D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -925.422279628024 -925.515788865375 -0.093509237351 -925.784097445970 -0.268308580595 -925.795022394550 -0.010924948579 -925.804220077102 -0.009197682552 -925.805117879532 -0.000897802430 -925.805196644213 -0.000078764680 -925.805204937862 -0.000008293649 -925.805419559093 -0.000214621230 -925.805424845817 -0.000005286724 -925.805424278874 0.000000566943 -925.805425095367 -0.000000816494 -925.805425104896 -0.000000009528 -925.805425105863 -0.000000000967 -925.805425106007 -0.000000000144 -925.805425106050 -0.000000000043 -925.805425106 16 9.214208297597e+02 -6.041486402633e+03 2.238437263343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260612 IEndB= 260612 NGot= 402653184 MDV= 402489019 LenX= 402489019 LenY= 402409054 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. -3.15456077e+00 -4.14955677e-01 -1.16046241e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019539383 0.006300738 -0.002940429 0.002265387 0.001047196 -0.004305517 -0.004287481 0.003028160 -0.006367205 0.011416831 0.011824526 -0.009560626 -0.003513647 -0.007109998 0.009007618 -0.006712158 0.003150445 -0.022018824 -0.009332996 0.012287011 0.018457452 0.005483439 0.004434111 0.014369286 0.001935977 0.000995972 0.006243416 0.001766353 0.002899152 -0.003199938 0.010793957 -0.021893296 0.005933409 0.010603837 -0.000091901 0.002471753 -0.001155412 0.005453223 -0.008629226 0.006734911 0.005118889 -0.003603741 -0.004603247 0.000419220 -0.012574689 -0.006567081 0.005343835 0.010036928 -0.001620152 0.017895068 0.014352224 0.000222248 0.001604397 0.002833731 0.003069540 0.005026205 -0.008348873 -0.003100945 -0.009858874 0.010878435 0.002821790 -0.004882820 -0.011873460 0.002562957 -0.013814410 -0.003010955 -0.008428556 -0.002955812 0.007063297 -0.004949234 -0.007506635 0.001299319 0.002709033 -0.006189480 -0.005210747 0.003128124 -0.006485236 0.007730542 0.000654990 0.001077248 0.008218217 -0.000388598 -0.002379959 -0.008505781 0.003636424 -0.008726686 -0.003934630 0.000466327 0.003057326 -0.003905955 0.001606614 -0.007598091 -0.001531348 -0.001211062 0.001223247 -0.001919283 -0.002544692 0.000996848 -0.000734235 -0.004737514 0.001809369 -0.000362034 0.001465105 0.007714264 0.000953814 -0.001587957 0.006034511 -0.000958044 -0.005104845 0.004746000 -0.005368421 -0.005408041 0.006553398 0.000308594 -0.000787748 -0.000078356 -0.000185674 -0.001886013 0.000938995 0.000085064 -0.000195670 0.000102277 0.001905919 -0.000447764 0.000213321 -0.000192548 -0.000860499 -0.000160075 0.000092479 -0.000810409 -0.002040812 -0.000126281 0.002087167 -0.003242604 -0.002187002 0.011333444 -0.003241572 0.000370796 0.011218661 -0.002675185 0.002888437 0.001986814 -0.002401467 0.003541780 -0.000265661 0.002988547 0.002686490 -0.001487024 -0.005479567 0.001099617 0.000131493 -0.001721827 0.001850618 0.000653385 -0.000944934 -0.002561047 0.000778980 -0.002803901 -0.000562721 0.022018824 0.006367847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.824513657423 -925.824533072329 -0.000019414907 -925.824532920719 0.000000151610 -925.824533162232 -0.000000241513 -925.824533182745 -0.000000020513 -925.824533185490 -0.000000002745 -925.824533185579 -0.000000000089 -925.824533185602 -0.000000000022 -925.824533186 8 9.209311558418e+02 -5.912364965292e+03 2.174306150827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260612 IEndB= 260612 NGot= 402653184 MDV= 402489019 LenX= 402489019 LenY= 402409054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.911762 -14.280377 -14.122876 -10.108202 -10.107318 -10.099548 -10.097974 -10.097667 -10.094935 -10.073259 -10.042099 -10.035901 -9.996009 -9.994027 -9.990043 -9.988503 -9.986900 -9.982599 -9.976602 -9.976500 -9.970945 -9.967700 -1.099167 -1.068216 -0.971291 -0.874754 -0.861535 -0.851796 -0.841620 -0.828310 -0.783266 -0.770273 -0.764048 -0.760491 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1.214911 1.216323 1.262162 1.280441 1.314771 1.334634 1.360070 1.363616 1.416771 1.486840 1.526146 1.563575 22.224789 22.288728 22.386883 22.391343 22.401524 22.430475 22.450376 22.473452 22.476214 22.480298 22.489860 22.519794 22.527256 22.554542 22.583466 22.593756 22.599234 22.611462 22.695322 31.307317 31.488287 41.370088 29.117720 22.049938 22.047253 15.956445 15.956492 15.955667 15.957733 15.957847 15.956390 15.957504 15.957133 15.960017 15.954574 15.955816 15.955504 15.954247 15.957040 15.955828 15.956983 15.958206 15.958174 15.958366 2.098101 2.129183 1.750918 1.484855 1.506944 1.446992 1.480448 1.448853 1.575870 1.525996 1.546207 1.610743 1.400346 1.584101 1.549854 1.396843 1.452127 1.180943 1.421611 1.330447 1.316968 1.405680 1.289356 1.136067 1.432982 1.127666 1.149502 1.224677 1.298765 1.133445 1.232951 1.236964 1.301141 1.338265 1.296955 1.372895 1.111531 1.240908 1.168801 1.097724 1.335828 1.224828 1.160802 1.239457 1.235118 1.233347 1.217215 1.146762 1.140865 2.079001 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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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|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 1.13235 0.85938 0.94926 0.88128 1.16766 1.30949 0.95774 0.37095 0.43806 0.12402 1.15945 0.83081 0.82892 0.78041 0.99946 1.00158 0.99669 0.18223 0.15562 0.15578 1.15923 0.83095 0.80862 0.80803 0.90626 0.90996 1.23689 0.09552 0.04214 0.41317 1.17441 0.81395 0.73610 0.65280 0.82159 0.83903 0.94239 0.09618 0.14331 0.12937 1.17442 0.81403 0.73132 0.58334 0.85547 0.83267 0.87839 0.04526 0.08780 0.06973 1.17435 0.81408 0.73517 0.62955 0.89089 0.96520 0.76402 0.09892 0.18798 0.07223 1.17434 0.81410 0.73494 0.62757 0.84878 0.93169 0.84351 0.07212 0.15273 0.12970 1.17431 0.81410 0.72617 0.66990 0.80758 0.95314 0.87239 0.08299 0.26972 0.12256 1.17426 0.81415 0.72098 0.64660 0.84649 0.89791 0.92899 0.06533 0.13442 0.21211 1.17428 0.81411 0.72354 0.63552 0.89819 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0.77073 0.77785 0.78617 0.79745 0.81766 0.82536 0.83295 0.83694 0.84902 0.86283 0.86845 0.88126 0.88543 0.89472 0.89974 0.90648 0.91643 0.92213 0.92920 0.94071 0.95485 0.96193 0.97012 0.97979 1.00014 1.00815 1.01866 1.02465 1.03700 1.04366 1.04832 1.06026 1.06971 1.08555 1.09471 1.09958 1.11369 1.12003 1.12731 1.15296 1.15969 1.19060 1.21491 1.21632 1.26216 1.28044 1.31477 1.33463 1.36007 1.36362 1.41677 1.48684 1.52615 1.56357 22.22479 22.28873 22.38688 22.39134 22.40152 22.43048 22.45038 22.47345 22.47621 22.48030 22.48986 22.51979 22.52726 22.55454 22.58347 22.59376 22.59923 22.61146 22.69532 31.30732 31.48829 41.37009 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.91176 -14.28038 -14.12288 -10.10820 -10.10732 -10.09955 -10.09797 -10.09767 -10.09494 -10.07326 -10.04210 -10.03590 -9.99601 -9.99403 -9.99004 -9.98850 -9.98690 -9.98260 -9.97660 -9.97650 -9.97095 -9.96770 -1.09917 -1.06822 -0.97129 -0.87475 -0.86153 -0.85180 -0.84162 -0.82831 -0.78327 -0.77027 -0.76405 -0.76049 -0.75585 -0.73800 -0.70081 -0.68035 -0.65521 -0.63971 -0.63594 -0.63229 -0.61708 -0.60690 -0.60354 -0.59182 -0.58927 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|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 1.13245 0.85930 0.95482 0.90116 1.26004 1.08189 1.05559 0.43262 0.27638 0.24589 1.15950 0.83078 0.82858 0.79314 0.99883 0.98608 0.98885 0.20299 0.15007 0.16377 1.15911 0.83114 0.79887 0.77075 0.93661 0.93813 1.20699 0.12017 0.06095 0.39573 1.17445 0.81392 0.74058 0.64807 0.69625 0.97586 0.92185 -0.00348 0.28455 0.11947 1.17442 0.81406 0.73151 0.58861 0.89052 0.77503 0.90042 0.07889 0.00520 0.05696 1.17438 0.81405 0.73926 0.62804 0.88228 0.97229 0.76202 0.04895 0.22798 0.07078 1.17436 0.81408 0.73919 0.62817 0.90299 0.77123 0.94871 0.04756 0.07945 0.21375 1.17428 0.81417 0.72749 0.68089 0.79365 0.96356 0.88899 0.06979 0.22693 0.13252 1.17427 0.81418 0.72128 0.64729 0.85509 0.89071 0.91920 0.08891 0.10859 0.21561 1.17431 0.81414 0.72359 0.63767 0.90441 0.88555 0.86392 0.18276 0.11430 0.10665 1.17427 0.81421 0.73581 0.71842 0.98614 0.82519 0.86868 0.20760 0.11652 0.13712 1.17430 0.81424 0.72205 0.63234 0.91990 0.85861 0.87682 0.20282 0.10064 0.10060 1.17430 0.81424 0.72233 0.62996 0.87187 0.86071 0.92214 0.09346 0.10770 0.19829 1.17429 0.81429 0.72279 0.62603 0.86840 0.92359 0.86532 0.10621 0.19373 0.09360 1.17436 0.81416 0.74111 0.63587 0.86141 0.77931 0.96376 0.08348 0.07212 0.22159 1.17436 0.81416 0.74037 0.64359 0.84386 0.98594 0.77557 0.07311 0.23276 0.06443 1.17440 0.81408 0.76321 0.32899 0.87254 0.83660 0.85946 0.02405 -0.09809 -0.00143 1.17431 0.81409 0.74464 0.52515 0.87797 0.90913 0.84975 0.24302 0.03147 0.21264 1.17432 0.81407 0.75000 0.52186 0.85954 0.93722 0.83700 0.16249 0.10134 0.18656 1.17442 0.81411 0.75510 0.53851 0.84220 0.92353 0.83529 0.10185 0.09579 0.14903 1.17443 0.81408 0.75605 0.54695 0.85248 0.91084 0.83728 0.19149 -0.02824 0.18343 1.17439 0.81418 0.75263 0.54400 0.84356 0.93498 0.83475 0.12118 0.11976 0.12017 0.50807 0.18240 0.51169 0.21649 0.51749 0.31331 0.50932 0.21389 0.50768 0.22350 0.51014 0.22511 0.50949 0.20980 0.51671 0.25301 0.51653 0.23478 0.51462 0.25932 0.51299 0.26800 0.51685 0.31398 0.51563 0.26937 0.50969 0.22648 0.50868 0.22742 0.50626 0.21072 0.51341 0.26481 0.51326 0.29162 0.51308 0.29510 0.51356 0.26865 0.51373 0.26773 0.51275 0.28549 0.51175 0.27166 0.50803 0.21361 0.50835 0.21584 0.51137 0.26767 0.52070 0.27245 0.51909 0.24888 0.51563 0.25111 0.51465 0.24656 0.51389 0.24014 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.200133 -0.102597 -0.218448 -0.371539 -0.015617 -0.320032 -0.319489 -0.472264 -0.435127 -0.407303 -0.583964 -0.402319 -0.394992 -0.388272 -0.347173 -0.348127 0.426199 -0.382160 -0.344402 -0.229823 -0.238780 -0.259609 0.309531 0.271828 0.169195 0.276783 0.268816 0.264751 0.280715 0.230275 0.248691 0.226053 0.219004 0.169171 0.215003 0.263824 0.263895 0.283023 0.221782 0.195117 0.191824 0.217785 0.218543 0.201761 0.216593 0.278360 0.275803 0.220953 0.206847 0.232028 0.233256 0.238792 0.245969 1.00000 -3.90842470e+00 -3.27755950e-01 5.46130365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.9342 -0.8331 1.3881 10.0653 -84.4725 -112.9768 -122.6652 13.5200 -11.6847 2.1127 22.2324 -6.2720 -15.9604 13.5200 -11.6847 2.1127 -66.9905 -31.2266 1.0600 8.0436 -43.0320 7.2938 -28.8641 -3.0142 6.9645 -6.4336 -7241.1479 -3215.2801 -786.2027 -29.3359 -79.2543 -373.9892 79.4382 136.7450 95.1431 -1628.0968 -1241.8615 -704.0074 170.8388 -14.7449 -86.9628 0 -925.8245332 4.927E-9 9.85E-6 16.5292246,-4.6630623,-11.8661623,10.0518088,-8.6872988,1.570708 C01 [X(C19H31N2O1)] -3.6872557 -0.4058533 0.546908 @ -0.000004924 -0.000003390 0.000019006 -0.000015636 -0.000005848 -0.000007433 -0.000026089 -0.000018317 0.000011776 0.000016477 -0.000000290 0.000003965 0.000015171 0.000025079 0.000001753 0.000021916 -0.000002827 0.000023277 0.000012583 -0.000006285 -0.000019609 0.000022352 -0.000009029 -0.000007838 -0.000011909 0.000008541 -0.000010827 -0.000000266 0.000012307 -0.000009021 -0.000008969 -0.000015589 0.000011097 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-0.000010339 0.000014114 -0.000007286 0.000012020 -0.000011824 -0.000007772 0.000011746 -0.000011102 -0.000005884 0.000001229 -0.000014359 -0.000005337 -0.000001859 -0.000012556 -0.000009224 0.000006189 -0.000014822 -0.000006137 0.000003545 -0.000010594 -0.000000484 -0.000008264 0.000005879 0.000000971 -0.000016559 0.000002261 -0.000001084 0.000000307 -0.000005451 0.000005444 -0.000007601 -0.000003209 -0.000005491 0.000012832 0.000006972 0.000003796 0.000002253 0.000001190 0.000008408 0.000009756 0.000015312 0.000005074 0.000000657 0.000010000 0.000011132 0.000006091 0.000012277 272.2160999999998 AuxInfo=1/0/N:11,22,14,20,21,12,13,18,19,9,10,8,4,6,7,15,16,17,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,4.3,5.3,8.3,9.3,18.3,21.4/rA:53ON4NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3s4;s5;s5;s2;s9;s10;s12s13;s1s6;s1s7;s3;s17;s17;s18;s19;s20s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000200913 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H31N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 1 1 AuxInfo=1/0/N:11,22,14,20,21,12,13,18,19,9,10,8,4,6,7,15,16,17,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,4.3,5.3,8.3,9.3,18.3,21.4/rA:53ON4NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3s4;s5;s5;s2;s9;s10;s12s13;s1s6;s1s7;s3;s17;s17;s18;s19;s20s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17743.inp" -scrdir="/scratch/" chk=000200913-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200913 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000618 0.000150 0.070152 0.023782 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.166788e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.3031256833 282 652 282 83 83 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 C19H31N2O(1+) 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 0 272.2160999999998 AuxInfo=1/0/N:11,22,14,20,21,12,13,18,19,9,10,8,4,6,7,15,16,17,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,4.3,5.3,8.3,9.3,18.3,21.4/rA:53ON4NCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3s4;s5;s5;s2;s9;s10;s12s13;s1s6;s1s7;s3;s17;s17;s18;s19;s20s21;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3530146 0.1596423 0.1220104 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= 18915 NPrTT= 94083 LenC2= 16528 LenP2D= 51167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.70D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 273 273 273 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -925.434327430861 -925.516605805588 -0.082278374727 -925.793142666865 -0.276536861277 -925.809835349265 -0.016692682400 -925.821818610070 -0.011983260805 -925.823759135870 -0.001940525800 -925.823851451708 -0.000092315838 -925.823864025852 -0.000012574144 -925.824418253169 -0.000554227316 -925.824423406508 -0.000005153340 -925.824421902796 0.000001503713 -925.824424073878 -0.000002171082 -925.824424107172 -0.000000033294 -925.824424108289 -0.000000001118 -925.824424108733 -0.000000000444 -925.824424108739 -0.000000000006 -925.824424108799 -0.000000000060 -925.824424109 17 9.209315175732e+02 -5.912364959647e+03 2.174305892282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261088 IEndB= 261088 NGot= 402653184 MDV= 402488543 LenX= 402488543 LenY= 402408578 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= 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= 402652368 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= 770000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.59D+02 1.07D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 7.41D+01 1.82D+00. 159 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.66D-01 5.95D-02. 159 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 5.23D-05 4.32D-04. 75 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 6.61D-09 4.85D-06. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.87D-13 4.67D-08. 1 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 3.33D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 9.41D-15 Solved reduced A of dimension 715 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.526 4.203 243.454 15.608 5.934 169.438 354.651 12.846 423.450 52.790 16.198 308.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9466.200S Sat Nov 4 17:31:24 2017 -18.91179 -14.28039 -14.12288 -10.10823 -10.10733 -10.09956 -10.09800 -10.09768 -10.09495 -10.07326 -10.04211 -10.03588 -9.99601 -9.99402 -9.99005 -9.98853 -9.98687 -9.98259 -9.97658 -9.97646 -9.97092 -9.96767 -1.09919 -1.06823 -0.97129 -0.87476 -0.86154 -0.85179 -0.84163 -0.82829 -0.78327 -0.77027 -0.76405 -0.76050 -0.75585 -0.73800 -0.70081 -0.68035 -0.65520 -0.63972 -0.63594 -0.63229 -0.61709 -0.60690 -0.60355 -0.59181 -0.58928 -0.58052 -0.56760 -0.55137 -0.54910 -0.53007 -0.52605 -0.52271 -0.51851 -0.51518 -0.50683 -0.50132 -0.49971 -0.49077 -0.48484 -0.47935 -0.47524 -0.47318 -0.46800 -0.46050 -0.45441 -0.44073 -0.43058 -0.42056 -0.41268 -0.41001 -0.40518 -0.39234 -0.38568 -0.38274 -0.35889 -0.35749 -0.35577 -0.35420 -0.33724 -0.31351 -0.26494 -0.13989 -0.12701 -0.11764 -0.09616 -0.09185 -0.08288 -0.07786 -0.06997 -0.05435 -0.05046 -0.04497 -0.04087 -0.03837 -0.02871 -0.01645 -0.00719 -0.00138 0.00069 0.00624 0.00744 0.01208 0.01581 0.01796 0.02638 0.03103 0.03288 0.03661 0.04028 0.04258 0.04614 0.05208 0.05597 0.05696 0.06036 0.06186 0.06911 0.07410 0.08255 0.09016 0.09305 0.09752 0.10402 0.10691 0.11173 0.11574 0.11806 0.12599 0.13081 0.13380 0.13716 0.13895 0.14373 0.14445 0.14951 0.15505 0.15634 0.15733 0.16380 0.17275 0.17791 0.18043 0.18973 0.19565 0.19985 0.20641 0.20686 0.21310 0.21945 0.22331 0.22750 0.23375 0.23687 0.24640 0.26253 0.26670 0.26994 0.27337 0.27519 0.28075 0.28571 0.28926 0.29444 0.29663 0.30151 0.30880 0.31133 0.32036 0.32483 0.33065 0.33506 0.34225 0.34877 0.35320 0.36457 0.36982 0.38163 0.38779 0.39735 0.40152 0.41459 0.42237 0.43114 0.45631 0.46649 0.48115 0.49716 0.51150 0.52356 0.53979 0.55045 0.56883 0.57097 0.58038 0.59387 0.60468 0.62023 0.62856 0.63772 0.66223 0.70370 0.72895 0.74484 0.75962 0.77077 0.77783 0.78615 0.79746 0.81763 0.82536 0.83290 0.83695 0.84905 0.86283 0.86844 0.88126 0.88540 0.89472 0.89969 0.90646 0.91641 0.92212 0.92919 0.94068 0.95485 0.96193 0.97013 0.97981 1.00012 1.00814 1.01866 1.02465 1.03702 1.04367 1.04831 1.06027 1.06975 1.08554 1.09471 1.09957 1.11370 1.12003 1.12731 1.15297 1.15971 1.19061 1.21488 1.21631 1.26215 1.28045 1.31478 1.33463 1.36007 1.36362 1.41676 1.48682 1.52615 1.56357 22.22478 22.28871 22.38687 22.39136 22.40151 22.43047 22.45036 22.47345 22.47621 22.48028 22.48986 22.51982 22.52727 22.55454 22.58349 22.59378 22.59923 22.61148 22.69531 31.30730 31.48828 41.37006 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.200157 -0.102443 -0.218552 -0.371856 -0.015113 -0.320109 -0.319846 -0.471848 -0.435013 -0.406959 -0.584109 -0.402667 -0.395059 -0.387920 -0.347051 -0.347950 0.425953 -0.382090 -0.344509 -0.229602 -0.238692 -0.259623 0.309602 0.271844 0.169040 0.276793 0.268799 0.264812 0.280835 0.230144 0.248657 0.225973 0.218994 0.169064 0.214844 0.263823 0.263935 0.283071 0.221812 0.195112 0.191739 0.217767 0.218506 0.201630 0.216561 0.278349 0.275784 0.220917 0.206831 0.232062 0.233162 0.238786 0.245967 1.00000 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 O N N C C C C C C C C C C C C C C C C C C C -0.200157 -0.102443 -0.218552 0.209590 0.153928 0.225483 0.225801 0.006953 0.009953 -0.023052 0.226720 0.014257 0.014446 0.032216 0.147859 0.148752 0.425953 -0.175259 -0.112447 0.003560 0.000094 -0.013656 1.00000 -3.72636540e+00 -1.41115283e-01 -3.99861426e-01 2.37526441e+02 4.20324772e+00 2.43454046e+02 1.56079950e+01 5.93405194e+00 1.69437894e+02 -11.7841 -10.9152 -0.0005 -0.0005 0.0004 11.1798 15.5777 25.9268 31.1379 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 11.2728 25.0978 30.6904 44.5517 71.2462 88.1397 89.5817 114.3005 150.4250 179.7396 187.4763 194.0961 212.0259 231.6320 242.7121 271.0655 297.1755 313.7014 321.5264 358.9850 364.6909 382.3939 407.2322 415.6888 425.1916 430.7612 439.5576 469.8792 478.1459 490.3575 508.4966 560.7491 593.0492 615.0478 638.7708 694.3968 701.1134 730.9331 758.1555 772.5179 779.1172 789.7486 802.9630 806.0018 815.4550 840.5707 848.2001 879.6222 881.8040 889.8547 897.5773 914.6749 931.0643 948.9608 960.8247 980.7341 989.2583 1001.2466 1003.5350 1017.8061 1020.3578 1026.4472 1032.9564 1041.0260 1045.0898 1056.5287 1066.7007 1074.7788 1088.0560 1094.9477 1110.8357 1116.0705 1148.9683 1157.5689 1168.6144 1177.6675 1184.7023 1191.5726 1198.6889 1204.7929 1227.1376 1244.9915 1249.8921 1256.3242 1264.8797 1274.7818 1283.0432 1297.6485 1300.8500 1312.8586 1321.0682 1326.1751 1330.6190 1335.6479 1338.8431 1340.2005 1342.8557 1346.4848 1351.5203 1366.1984 1374.6187 1376.3069 1390.3163 1415.3101 1429.6010 1436.2719 1445.4496 1446.9446 1457.4176 1459.2277 1461.7869 1464.6837 1466.4146 1470.0610 1472.2810 1477.2583 1478.4600 1484.9871 1491.5687 1494.7509 1580.3754 1612.7043 2949.1516 2963.0529 2971.1602 2971.9153 2972.3472 2973.3886 2974.7072 2979.1181 3003.7634 3019.6261 3031.1659 3031.7838 3033.9836 3034.7428 3045.1347 3045.4350 3052.4025 3065.1070 3069.2744 3096.2868 3099.5275 3100.5267 3108.6974 3112.2491 3119.9239 3139.4210 3143.6658 3145.5119 3155.2509 3172.5682 3194.3758 3.2245 3.8645 3.6533 4.4050 3.4683 3.3809 2.9650 3.4014 1.7083 3.3067 3.1434 2.0674 1.7993 4.0493 2.0492 2.8398 2.6544 2.2786 2.5313 2.3760 2.2669 3.3284 2.7860 2.5257 2.7919 2.2905 2.8458 1.8315 3.0512 3.4847 3.0002 3.2013 2.7588 5.8790 2.5753 2.5683 2.3304 3.5076 1.9306 1.3676 1.4489 2.0200 3.1320 2.2442 1.3219 2.0317 2.8971 2.0086 1.4040 1.8310 1.6081 2.0259 2.9442 2.7666 1.4177 4.4282 1.3438 2.3500 2.5168 2.2309 3.0094 2.6809 2.1841 1.9184 1.8618 1.0851 1.6339 2.4830 1.8711 3.4882 2.4525 1.9661 2.0997 1.6121 2.2326 1.1094 1.7125 1.5954 1.1617 1.1806 1.4386 1.3380 1.3531 1.2994 1.2606 1.2684 1.5146 1.2694 1.3054 1.2927 1.3269 1.3006 1.3093 1.3725 1.3522 1.2665 1.4517 1.2647 1.4186 1.2989 1.3217 4.5920 1.2936 1.3047 1.1360 1.1150 1.3383 1.6284 1.0719 1.0983 1.0869 1.0897 1.0886 1.0959 1.0858 1.0754 1.1262 1.0988 1.9941 1.0822 5.9302 6.1230 1.0833 1.0641 1.0659 1.0689 1.0677 1.0665 1.0692 1.0613 1.0614 1.0587 1.0385 1.0583 1.0959 1.0550 1.0968 1.0961 1.1020 1.0944 1.1012 1.0950 1.0963 1.1073 1.1071 1.1079 1.0857 1.0881 1.1041 1.0942 1.1038 1.0982 1.0934 0.0002 0.0014 0.0020 0.0052 0.0104 0.0155 0.0140 0.0262 0.0228 0.0629 0.0651 0.0459 0.0477 0.1280 0.0711 0.1229 0.1381 0.1321 0.1542 0.1804 0.1776 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